Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93709/Gau-95482.inp" -scrdir="/scratch/webmo-1704971/93709/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 95483. 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 23-Jan-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C29H27O3P Wittig lab trans-oxaphosphetane ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 O 5 B5 4 A4 1 D3 0 O 5 B6 4 A5 1 D4 0 C 7 B7 5 A6 4 D5 0 C 8 B8 7 A7 5 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 5 D10 0 H 8 B13 7 A12 5 D11 0 H 4 B14 1 A13 2 D12 0 H 3 B15 4 A14 1 D13 0 C 3 B16 4 A15 1 D14 0 C 17 B17 3 A16 4 D15 0 C 18 B18 17 A17 3 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 3 D24 0 C 1 B27 2 A26 3 D25 0 C 28 B28 1 A27 2 D26 0 C 29 B29 28 A28 1 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 H 33 B33 32 A32 31 D31 0 H 32 B34 31 A33 30 D32 0 H 31 B35 30 A34 29 D33 0 H 30 B36 29 A35 28 D34 0 H 29 B37 28 A36 1 D35 0 C 1 B38 2 A37 3 D36 0 C 39 B39 1 A38 2 D37 0 C 40 B40 39 A39 1 D38 0 C 41 B41 40 A40 39 D39 0 C 42 B42 41 A41 40 D40 0 C 39 B43 1 A42 2 D41 0 H 44 B44 39 A43 1 D42 0 H 43 B45 44 A44 39 D43 0 H 42 B46 43 A45 44 D44 0 H 41 B47 42 A46 43 D45 0 H 40 B48 39 A47 1 D46 0 C 1 B49 2 A48 3 D47 0 C 50 B50 1 A49 2 D48 0 C 51 B51 50 A50 1 D49 0 C 52 B52 51 A51 50 D50 0 C 53 B53 52 A52 51 D51 0 C 50 B54 1 A53 2 D52 0 H 55 B55 50 A54 1 D53 0 H 54 B56 53 A55 52 D54 0 H 53 B57 52 A56 51 D55 0 H 52 B58 51 A57 50 D56 0 H 51 B59 50 A58 1 D57 0 Variables: B1 1.79934 B2 1.5031 B3 1.85264 B4 1.51541 B5 1.21031 B6 1.36269 B7 1.41373 B8 1.53501 B9 1.11449 B10 1.1129 B11 1.11361 B12 1.11731 B13 1.11748 B14 1.11388 B15 1.11331 B16 1.50484 B17 1.3442 B18 1.34214 B19 1.34155 B20 1.34115 B21 1.34207 B22 1.10382 B23 1.10384 B24 1.10386 B25 1.10381 B26 1.10245 B27 1.84136 B28 1.34313 B29 1.34156 B30 1.34156 B31 1.34141 B32 1.34202 B33 1.10036 B34 1.10358 B35 1.1039 B36 1.10303 B37 1.09993 B38 1.83932 B39 1.34228 B40 1.34135 B41 1.34126 B42 1.34185 B43 1.34311 B44 1.10168 B45 1.10375 B46 1.1035 B47 1.10401 B48 1.10068 B49 1.84676 B50 1.34361 B51 1.34211 B52 1.34201 B53 1.34193 B54 1.34228 B55 1.10083 B56 1.10399 B57 1.10336 B58 1.10373 B59 1.10203 A1 98.23696 A2 73.44397 A3 115.33626 A4 125.21474 A5 109.83427 A6 117.81002 A7 110.49383 A8 111.03833 A9 112.00364 A10 110.62024 A11 110.19679 A12 106.76472 A13 112.50732 A14 114.27443 A15 115.08716 A16 120.79397 A17 120.69177 A18 120.12354 A19 119.62686 A20 120.04234 A21 119.26366 A22 119.9795 A23 120.25493 A24 120.02168 A25 119.93662 A26 110.70463 A27 116.8291 A28 121.27856 A29 119.82067 A30 119.63637 A31 119.91428 A32 119.22879 A33 119.90889 A34 120.15718 A35 120.04128 A36 119.09875 A37 76.30876 A38 116.23124 A39 120.9253 A40 119.72156 A41 119.80281 A42 122.83159 A43 120.30502 A44 120.08345 A45 120.20683 A46 120.265 A47 118.76942 A48 132.28065 A49 120.63087 A50 120.69394 A51 120.02292 A52 119.6404 A53 119.97657 A54 119.63905 A55 119.9818 A56 120.17807 A57 120.00527 A58 119.58232 D1 -8.98137 D2 129.99431 D3 -93.22756 D4 90.60257 D5 170.96929 D6 180. D7 -54.28539 D8 66.36142 D9 -174.05366 D10 -55.70129 D11 60.83718 D12 -103.6002 D13 101.06322 D14 -127.05265 D15 76.66592 D16 179.83797 D17 0.02972 D18 0.23807 D19 -0.16246 D20 179.91436 D21 179.79466 D22 -179.87833 D23 179.95051 D24 -0.28501 D25 98.94876 D26 -18.97788 D27 153.49113 D28 0.20578 D29 0.27485 D30 -0.21023 D31 179.995 D32 179.79653 D33 -179.88946 D34 -179.61831 D35 -25.85805 D36 -157.15349 D37 -6.94608 D38 -164.85131 D39 0.12 D40 0.0898 D41 -170.86344 D42 -16.6752 D43 179.84434 D44 -179.95743 D45 -179.61243 D46 14.48682 D47 -80.2322 D48 -13.57981 D49 171.53188 D50 0.23868 D51 -0.11856 D52 158.01454 D53 7.36294 D54 -179.68206 D55 -179.8503 D56 -179.60833 D57 -7.88148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7993 estimate D2E/DX2 ! ! R2 R(1,4) 1.8526 estimate D2E/DX2 ! ! R3 R(1,28) 1.8414 estimate D2E/DX2 ! ! R4 R(1,39) 1.8393 estimate D2E/DX2 ! ! R5 R(1,50) 1.8468 estimate D2E/DX2 ! ! R6 R(2,3) 1.5031 estimate D2E/DX2 ! ! R7 R(3,4) 1.5357 estimate D2E/DX2 ! ! R8 R(3,16) 1.1133 estimate D2E/DX2 ! ! R9 R(3,17) 1.5048 estimate D2E/DX2 ! ! R10 R(4,5) 1.5154 estimate D2E/DX2 ! ! R11 R(4,15) 1.1139 estimate D2E/DX2 ! ! R12 R(5,6) 1.2103 estimate D2E/DX2 ! ! R13 R(5,7) 1.3627 estimate D2E/DX2 ! ! R14 R(7,8) 1.4137 estimate D2E/DX2 ! ! R15 R(8,9) 1.535 estimate D2E/DX2 ! ! R16 R(8,13) 1.1173 estimate D2E/DX2 ! ! R17 R(8,14) 1.1175 estimate D2E/DX2 ! ! R18 R(9,10) 1.1145 estimate D2E/DX2 ! ! R19 R(9,11) 1.1129 estimate D2E/DX2 ! ! R20 R(9,12) 1.1136 estimate D2E/DX2 ! ! R21 R(17,18) 1.3442 estimate D2E/DX2 ! ! R22 R(17,22) 1.345 estimate D2E/DX2 ! ! R23 R(18,19) 1.3421 estimate D2E/DX2 ! ! R24 R(18,27) 1.1024 estimate D2E/DX2 ! ! R25 R(19,20) 1.3415 estimate D2E/DX2 ! ! R26 R(19,26) 1.1038 estimate D2E/DX2 ! ! R27 R(20,21) 1.3412 estimate D2E/DX2 ! ! R28 R(20,25) 1.1039 estimate D2E/DX2 ! ! R29 R(21,22) 1.3421 estimate D2E/DX2 ! ! R30 R(21,24) 1.1038 estimate D2E/DX2 ! ! R31 R(22,23) 1.1038 estimate D2E/DX2 ! ! R32 R(28,29) 1.3431 estimate D2E/DX2 ! ! R33 R(28,33) 1.343 estimate D2E/DX2 ! ! R34 R(29,30) 1.3416 estimate D2E/DX2 ! ! R35 R(29,38) 1.0999 estimate D2E/DX2 ! ! R36 R(30,31) 1.3416 estimate D2E/DX2 ! ! R37 R(30,37) 1.103 estimate D2E/DX2 ! ! R38 R(31,32) 1.3414 estimate D2E/DX2 ! ! R39 R(31,36) 1.1039 estimate D2E/DX2 ! ! R40 R(32,33) 1.342 estimate D2E/DX2 ! ! R41 R(32,35) 1.1036 estimate D2E/DX2 ! ! R42 R(33,34) 1.1004 estimate D2E/DX2 ! ! R43 R(39,40) 1.3423 estimate D2E/DX2 ! ! R44 R(39,44) 1.3431 estimate D2E/DX2 ! ! R45 R(40,41) 1.3413 estimate D2E/DX2 ! ! R46 R(40,49) 1.1007 estimate D2E/DX2 ! ! R47 R(41,42) 1.3413 estimate D2E/DX2 ! ! R48 R(41,48) 1.104 estimate D2E/DX2 ! ! R49 R(42,43) 1.3419 estimate D2E/DX2 ! ! R50 R(42,47) 1.1035 estimate D2E/DX2 ! ! R51 R(43,44) 1.3423 estimate D2E/DX2 ! ! R52 R(43,46) 1.1037 estimate D2E/DX2 ! ! R53 R(44,45) 1.1017 estimate D2E/DX2 ! ! R54 R(50,51) 1.3436 estimate D2E/DX2 ! ! R55 R(50,55) 1.3423 estimate D2E/DX2 ! ! R56 R(51,52) 1.3421 estimate D2E/DX2 ! ! R57 R(51,60) 1.102 estimate D2E/DX2 ! ! R58 R(52,53) 1.342 estimate D2E/DX2 ! ! R59 R(52,59) 1.1037 estimate D2E/DX2 ! ! R60 R(53,54) 1.3419 estimate D2E/DX2 ! ! R61 R(53,58) 1.1034 estimate D2E/DX2 ! ! R62 R(54,55) 1.3417 estimate D2E/DX2 ! ! R63 R(54,57) 1.104 estimate D2E/DX2 ! ! R64 R(55,56) 1.1008 estimate D2E/DX2 ! ! A1 A(2,1,4) 73.444 estimate D2E/DX2 ! ! A2 A(2,1,28) 110.7046 estimate D2E/DX2 ! ! A3 A(2,1,39) 76.3088 estimate D2E/DX2 ! ! A4 A(2,1,50) 132.2806 estimate D2E/DX2 ! ! A5 A(4,1,28) 112.1344 estimate D2E/DX2 ! ! A6 A(4,1,39) 136.3712 estimate D2E/DX2 ! ! A7 A(4,1,50) 87.9229 estimate D2E/DX2 ! ! A8 A(28,1,39) 107.5763 estimate D2E/DX2 ! ! A9 A(28,1,50) 117.0102 estimate D2E/DX2 ! ! A10 A(39,1,50) 89.8035 estimate D2E/DX2 ! ! A11 A(1,2,3) 98.237 estimate D2E/DX2 ! ! A12 A(2,3,4) 91.8923 estimate D2E/DX2 ! ! A13 A(2,3,16) 108.3235 estimate D2E/DX2 ! ! A14 A(2,3,17) 113.4028 estimate D2E/DX2 ! ! A15 A(4,3,16) 114.2744 estimate D2E/DX2 ! ! A16 A(4,3,17) 115.0872 estimate D2E/DX2 ! ! A17 A(16,3,17) 112.1405 estimate D2E/DX2 ! ! A18 A(1,4,3) 94.8519 estimate D2E/DX2 ! ! A19 A(1,4,5) 115.3363 estimate D2E/DX2 ! ! A20 A(1,4,15) 112.5073 estimate D2E/DX2 ! ! A21 A(3,4,5) 115.5437 estimate D2E/DX2 ! ! A22 A(3,4,15) 108.5033 estimate D2E/DX2 ! ! A23 A(5,4,15) 109.3743 estimate D2E/DX2 ! ! A24 A(4,5,6) 125.2147 estimate D2E/DX2 ! ! A25 A(4,5,7) 109.8343 estimate D2E/DX2 ! ! A26 A(6,5,7) 124.8311 estimate D2E/DX2 ! ! A27 A(5,7,8) 117.81 estimate D2E/DX2 ! ! A28 A(7,8,9) 110.4938 estimate D2E/DX2 ! ! A29 A(7,8,13) 110.1968 estimate D2E/DX2 ! ! A30 A(7,8,14) 106.7647 estimate D2E/DX2 ! ! A31 A(9,8,13) 111.9943 estimate D2E/DX2 ! ! A32 A(9,8,14) 109.6374 estimate D2E/DX2 ! ! A33 A(13,8,14) 107.573 estimate D2E/DX2 ! ! A34 A(8,9,10) 111.0383 estimate D2E/DX2 ! ! A35 A(8,9,11) 112.0036 estimate D2E/DX2 ! ! A36 A(8,9,12) 110.6202 estimate D2E/DX2 ! ! A37 A(10,9,11) 107.855 estimate D2E/DX2 ! ! A38 A(10,9,12) 107.8955 estimate D2E/DX2 ! ! A39 A(11,9,12) 107.2462 estimate D2E/DX2 ! ! A40 A(3,17,18) 120.794 estimate D2E/DX2 ! ! A41 A(3,17,22) 120.4583 estimate D2E/DX2 ! ! A42 A(18,17,22) 118.7474 estimate D2E/DX2 ! ! A43 A(17,18,19) 120.6918 estimate D2E/DX2 ! ! A44 A(17,18,27) 119.9366 estimate D2E/DX2 ! ! A45 A(19,18,27) 119.3715 estimate D2E/DX2 ! ! A46 A(18,19,20) 120.1235 estimate D2E/DX2 ! ! A47 A(18,19,26) 120.0217 estimate D2E/DX2 ! ! A48 A(20,19,26) 119.8547 estimate D2E/DX2 ! ! A49 A(19,20,21) 119.6269 estimate D2E/DX2 ! ! A50 A(19,20,25) 120.2549 estimate D2E/DX2 ! ! A51 A(21,20,25) 120.1181 estimate D2E/DX2 ! ! A52 A(20,21,22) 120.0423 estimate D2E/DX2 ! ! A53 A(20,21,24) 119.9795 estimate D2E/DX2 ! ! A54 A(22,21,24) 119.9781 estimate D2E/DX2 ! ! A55 A(17,22,21) 120.7665 estimate D2E/DX2 ! ! A56 A(17,22,23) 119.9698 estimate D2E/DX2 ! ! A57 A(21,22,23) 119.2637 estimate D2E/DX2 ! ! A58 A(1,28,29) 116.8291 estimate D2E/DX2 ! ! A59 A(1,28,33) 119.6854 estimate D2E/DX2 ! ! A60 A(29,28,33) 118.1761 estimate D2E/DX2 ! ! A61 A(28,29,30) 121.2786 estimate D2E/DX2 ! ! A62 A(28,29,38) 119.0988 estimate D2E/DX2 ! ! A63 A(30,29,38) 119.6195 estimate D2E/DX2 ! ! A64 A(29,30,31) 119.8207 estimate D2E/DX2 ! ! A65 A(29,30,37) 120.0413 estimate D2E/DX2 ! ! A66 A(31,30,37) 120.1378 estimate D2E/DX2 ! ! A67 A(30,31,32) 119.6364 estimate D2E/DX2 ! ! A68 A(30,31,36) 120.1572 estimate D2E/DX2 ! ! A69 A(32,31,36) 120.2062 estimate D2E/DX2 ! ! A70 A(31,32,33) 119.9143 estimate D2E/DX2 ! ! A71 A(31,32,35) 119.9089 estimate D2E/DX2 ! ! A72 A(33,32,35) 120.1768 estimate D2E/DX2 ! ! A73 A(28,33,32) 121.1691 estimate D2E/DX2 ! ! A74 A(28,33,34) 119.6013 estimate D2E/DX2 ! ! A75 A(32,33,34) 119.2288 estimate D2E/DX2 ! ! A76 A(1,39,40) 116.2312 estimate D2E/DX2 ! ! A77 A(1,39,44) 122.8316 estimate D2E/DX2 ! ! A78 A(40,39,44) 118.9862 estimate D2E/DX2 ! ! A79 A(39,40,41) 120.9253 estimate D2E/DX2 ! ! A80 A(39,40,49) 118.7694 estimate D2E/DX2 ! ! A81 A(41,40,49) 120.3019 estimate D2E/DX2 ! ! A82 A(40,41,42) 119.7216 estimate D2E/DX2 ! ! A83 A(40,41,48) 120.0128 estimate D2E/DX2 ! ! A84 A(42,41,48) 120.265 estimate D2E/DX2 ! ! A85 A(41,42,43) 119.8028 estimate D2E/DX2 ! ! A86 A(41,42,47) 119.9901 estimate D2E/DX2 ! ! A87 A(43,42,47) 120.2068 estimate D2E/DX2 ! ! A88 A(42,43,44) 120.1471 estimate D2E/DX2 ! ! A89 A(42,43,46) 119.7694 estimate D2E/DX2 ! ! A90 A(44,43,46) 120.0834 estimate D2E/DX2 ! ! A91 A(39,44,43) 120.4164 estimate D2E/DX2 ! ! A92 A(39,44,45) 120.305 estimate D2E/DX2 ! ! A93 A(43,44,45) 119.2773 estimate D2E/DX2 ! ! A94 A(1,50,51) 120.6309 estimate D2E/DX2 ! ! A95 A(1,50,55) 119.9766 estimate D2E/DX2 ! ! A96 A(51,50,55) 118.8674 estimate D2E/DX2 ! ! A97 A(50,51,52) 120.6939 estimate D2E/DX2 ! ! A98 A(50,51,60) 119.5823 estimate D2E/DX2 ! ! A99 A(52,51,60) 119.7212 estimate D2E/DX2 ! ! A100 A(51,52,53) 120.0229 estimate D2E/DX2 ! ! A101 A(51,52,59) 120.0053 estimate D2E/DX2 ! ! A102 A(53,52,59) 119.9716 estimate D2E/DX2 ! ! A103 A(52,53,54) 119.6404 estimate D2E/DX2 ! ! A104 A(52,53,58) 120.1781 estimate D2E/DX2 ! ! A105 A(54,53,58) 120.181 estimate D2E/DX2 ! ! A106 A(53,54,55) 120.0175 estimate D2E/DX2 ! ! A107 A(53,54,57) 119.9818 estimate D2E/DX2 ! ! A108 A(55,54,57) 119.9995 estimate D2E/DX2 ! ! A109 A(50,55,54) 120.7573 estimate D2E/DX2 ! ! A110 A(50,55,56) 119.6391 estimate D2E/DX2 ! ! A111 A(54,55,56) 119.5982 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -8.9814 estimate D2E/DX2 ! ! D2 D(28,1,2,3) 98.9488 estimate D2E/DX2 ! ! D3 D(39,1,2,3) -157.1535 estimate D2E/DX2 ! ! D4 D(50,1,2,3) -80.2322 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 8.7294 estimate D2E/DX2 ! ! D6 D(2,1,4,5) 129.9943 estimate D2E/DX2 ! ! D7 D(2,1,4,15) -103.6002 estimate D2E/DX2 ! ! D8 D(28,1,4,3) -97.3678 estimate D2E/DX2 ! ! D9 D(28,1,4,5) 23.8971 estimate D2E/DX2 ! ! D10 D(28,1,4,15) 150.3026 estimate D2E/DX2 ! ! D11 D(39,1,4,3) 56.6831 estimate D2E/DX2 ! ! D12 D(39,1,4,5) 177.948 estimate D2E/DX2 ! ! D13 D(39,1,4,15) -55.6465 estimate D2E/DX2 ! ! D14 D(50,1,4,3) 144.2174 estimate D2E/DX2 ! ! D15 D(50,1,4,5) -94.5177 estimate D2E/DX2 ! ! D16 D(50,1,4,15) 31.8878 estimate D2E/DX2 ! ! D17 D(2,1,28,29) -18.9779 estimate D2E/DX2 ! ! D18 D(2,1,28,33) 134.84 estimate D2E/DX2 ! ! D19 D(4,1,28,29) 60.9362 estimate D2E/DX2 ! ! D20 D(4,1,28,33) -145.2459 estimate D2E/DX2 ! ! D21 D(39,1,28,29) -100.6001 estimate D2E/DX2 ! ! D22 D(39,1,28,33) 53.2178 estimate D2E/DX2 ! ! D23 D(50,1,28,29) 160.342 estimate D2E/DX2 ! ! D24 D(50,1,28,33) -45.8401 estimate D2E/DX2 ! ! D25 D(2,1,39,40) -6.9461 estimate D2E/DX2 ! ! D26 D(2,1,39,44) -170.8634 estimate D2E/DX2 ! ! D27 D(4,1,39,40) -54.0537 estimate D2E/DX2 ! ! D28 D(4,1,39,44) 142.0289 estimate D2E/DX2 ! ! D29 D(28,1,39,40) 100.7846 estimate D2E/DX2 ! ! D30 D(28,1,39,44) -63.1328 estimate D2E/DX2 ! ! D31 D(50,1,39,40) -140.8362 estimate D2E/DX2 ! ! D32 D(50,1,39,44) 55.2464 estimate D2E/DX2 ! ! D33 D(2,1,50,51) -13.5798 estimate D2E/DX2 ! ! D34 D(2,1,50,55) 158.0145 estimate D2E/DX2 ! ! D35 D(4,1,50,51) -78.8476 estimate D2E/DX2 ! ! D36 D(4,1,50,55) 92.7467 estimate D2E/DX2 ! ! D37 D(28,1,50,51) 167.2801 estimate D2E/DX2 ! ! D38 D(28,1,50,55) -21.1255 estimate D2E/DX2 ! ! D39 D(39,1,50,51) 57.5738 estimate D2E/DX2 ! ! D40 D(39,1,50,55) -130.8318 estimate D2E/DX2 ! ! D41 D(1,2,3,4) 10.4061 estimate D2E/DX2 ! ! D42 D(1,2,3,16) -105.9688 estimate D2E/DX2 ! ! D43 D(1,2,3,17) 128.8667 estimate D2E/DX2 ! ! D44 D(2,3,4,1) -10.0345 estimate D2E/DX2 ! ! D45 D(2,3,4,5) -131.1364 estimate D2E/DX2 ! ! D46 D(2,3,4,15) 105.6571 estimate D2E/DX2 ! ! D47 D(16,3,4,1) 101.0632 estimate D2E/DX2 ! ! D48 D(16,3,4,5) -20.0387 estimate D2E/DX2 ! ! D49 D(16,3,4,15) -143.2451 estimate D2E/DX2 ! ! D50 D(17,3,4,1) -127.0526 estimate D2E/DX2 ! ! D51 D(17,3,4,5) 111.8455 estimate D2E/DX2 ! ! D52 D(17,3,4,15) -11.361 estimate D2E/DX2 ! ! D53 D(2,3,17,18) -27.3591 estimate D2E/DX2 ! ! D54 D(2,3,17,22) 152.8498 estimate D2E/DX2 ! ! D55 D(4,3,17,18) 76.6659 estimate D2E/DX2 ! ! D56 D(4,3,17,22) -103.1251 estimate D2E/DX2 ! ! D57 D(16,3,17,18) -150.4474 estimate D2E/DX2 ! ! D58 D(16,3,17,22) 29.7616 estimate D2E/DX2 ! ! D59 D(1,4,5,6) -93.2276 estimate D2E/DX2 ! ! D60 D(1,4,5,7) 90.6026 estimate D2E/DX2 ! ! D61 D(3,4,5,6) 16.0411 estimate D2E/DX2 ! ! D62 D(3,4,5,7) -160.1288 estimate D2E/DX2 ! ! D63 D(15,4,5,6) 138.7869 estimate D2E/DX2 ! ! D64 D(15,4,5,7) -37.383 estimate D2E/DX2 ! ! D65 D(4,5,7,8) 170.9693 estimate D2E/DX2 ! ! D66 D(6,5,7,8) -5.2186 estimate D2E/DX2 ! ! D67 D(5,7,8,9) 180.0 estimate D2E/DX2 ! ! D68 D(5,7,8,13) -55.7013 estimate D2E/DX2 ! ! D69 D(5,7,8,14) 60.8372 estimate D2E/DX2 ! ! D70 D(7,8,9,10) -54.2854 estimate D2E/DX2 ! ! D71 D(7,8,9,11) 66.3614 estimate D2E/DX2 ! ! D72 D(7,8,9,12) -174.0537 estimate D2E/DX2 ! ! D73 D(13,8,9,10) -177.5474 estimate D2E/DX2 ! ! D74 D(13,8,9,11) -56.9006 estimate D2E/DX2 ! ! D75 D(13,8,9,12) 62.6843 estimate D2E/DX2 ! ! D76 D(14,8,9,10) 63.1219 estimate D2E/DX2 ! ! D77 D(14,8,9,11) -176.2313 estimate D2E/DX2 ! ! D78 D(14,8,9,12) -56.6464 estimate D2E/DX2 ! ! D79 D(3,17,18,19) 179.838 estimate D2E/DX2 ! ! D80 D(3,17,18,27) -0.285 estimate D2E/DX2 ! ! D81 D(22,17,18,19) -0.3675 estimate D2E/DX2 ! ! D82 D(22,17,18,27) 179.5095 estimate D2E/DX2 ! ! D83 D(3,17,22,21) -179.7608 estimate D2E/DX2 ! ! D84 D(3,17,22,23) 0.1419 estimate D2E/DX2 ! ! D85 D(18,17,22,21) 0.4439 estimate D2E/DX2 ! ! D86 D(18,17,22,23) -179.6534 estimate D2E/DX2 ! ! D87 D(17,18,19,20) 0.0297 estimate D2E/DX2 ! ! D88 D(17,18,19,26) 179.9505 estimate D2E/DX2 ! ! D89 D(27,18,19,20) -179.848 estimate D2E/DX2 ! ! D90 D(27,18,19,26) 0.0728 estimate D2E/DX2 ! ! D91 D(18,19,20,21) 0.2381 estimate D2E/DX2 ! ! D92 D(18,19,20,25) -179.8783 estimate D2E/DX2 ! ! D93 D(26,19,20,21) -179.6828 estimate D2E/DX2 ! ! D94 D(26,19,20,25) 0.2008 estimate D2E/DX2 ! ! D95 D(19,20,21,22) -0.1625 estimate D2E/DX2 ! ! D96 D(19,20,21,24) 179.7947 estimate D2E/DX2 ! ! D97 D(25,20,21,22) 179.9538 estimate D2E/DX2 ! ! D98 D(25,20,21,24) -0.0891 estimate D2E/DX2 ! ! D99 D(20,21,22,17) -0.1822 estimate D2E/DX2 ! ! D100 D(20,21,22,23) 179.9144 estimate D2E/DX2 ! ! D101 D(24,21,22,17) 179.8606 estimate D2E/DX2 ! ! D102 D(24,21,22,23) -0.0428 estimate D2E/DX2 ! ! D103 D(1,28,29,30) 153.4911 estimate D2E/DX2 ! ! D104 D(1,28,29,38) -25.858 estimate D2E/DX2 ! ! D105 D(33,28,29,30) -0.7333 estimate D2E/DX2 ! ! D106 D(33,28,29,38) 179.9175 estimate D2E/DX2 ! ! D107 D(1,28,33,32) -152.6718 estimate D2E/DX2 ! ! D108 D(1,28,33,34) 26.9946 estimate D2E/DX2 ! ! D109 D(29,28,33,32) 0.7986 estimate D2E/DX2 ! ! D110 D(29,28,33,34) -179.5349 estimate D2E/DX2 ! ! D111 D(28,29,30,31) 0.2058 estimate D2E/DX2 ! ! D112 D(28,29,30,37) -179.6183 estimate D2E/DX2 ! ! D113 D(38,29,30,31) 179.5516 estimate D2E/DX2 ! ! D114 D(38,29,30,37) -0.2725 estimate D2E/DX2 ! ! D115 D(29,30,31,32) 0.2749 estimate D2E/DX2 ! ! D116 D(29,30,31,36) -179.8895 estimate D2E/DX2 ! ! D117 D(37,30,31,32) -179.9012 estimate D2E/DX2 ! ! D118 D(37,30,31,36) -0.0655 estimate D2E/DX2 ! ! D119 D(30,31,32,33) -0.2102 estimate D2E/DX2 ! ! D120 D(30,31,32,35) 179.7965 estimate D2E/DX2 ! ! D121 D(36,31,32,33) 179.9542 estimate D2E/DX2 ! ! D122 D(36,31,32,35) -0.0391 estimate D2E/DX2 ! ! D123 D(31,32,33,28) -0.3373 estimate D2E/DX2 ! ! D124 D(31,32,33,34) 179.995 estimate D2E/DX2 ! ! D125 D(35,32,33,28) 179.6559 estimate D2E/DX2 ! ! D126 D(35,32,33,34) -0.0118 estimate D2E/DX2 ! ! D127 D(1,39,40,41) -164.8513 estimate D2E/DX2 ! ! D128 D(1,39,40,49) 14.4868 estimate D2E/DX2 ! ! D129 D(44,39,40,41) -0.2841 estimate D2E/DX2 ! ! D130 D(44,39,40,49) 179.054 estimate D2E/DX2 ! ! D131 D(1,39,44,43) 163.7371 estimate D2E/DX2 ! ! D132 D(1,39,44,45) -16.6752 estimate D2E/DX2 ! ! D133 D(40,39,44,43) 0.2409 estimate D2E/DX2 ! ! D134 D(40,39,44,45) 179.8287 estimate D2E/DX2 ! ! D135 D(39,40,41,42) 0.12 estimate D2E/DX2 ! ! D136 D(39,40,41,48) 179.823 estimate D2E/DX2 ! ! D137 D(49,40,41,42) -179.208 estimate D2E/DX2 ! ! D138 D(49,40,41,48) 0.495 estimate D2E/DX2 ! ! D139 D(40,41,42,43) 0.0898 estimate D2E/DX2 ! ! D140 D(40,41,42,47) 179.916 estimate D2E/DX2 ! ! D141 D(48,41,42,43) -179.6124 estimate D2E/DX2 ! ! D142 D(48,41,42,47) 0.2138 estimate D2E/DX2 ! ! D143 D(41,42,43,44) -0.1316 estimate D2E/DX2 ! ! D144 D(41,42,43,46) 179.9882 estimate D2E/DX2 ! ! D145 D(47,42,43,44) -179.9574 estimate D2E/DX2 ! ! D146 D(47,42,43,46) 0.1624 estimate D2E/DX2 ! ! D147 D(42,43,44,39) -0.0355 estimate D2E/DX2 ! ! D148 D(42,43,44,45) -179.6275 estimate D2E/DX2 ! ! D149 D(46,43,44,39) 179.8443 estimate D2E/DX2 ! ! D150 D(46,43,44,45) 0.2524 estimate D2E/DX2 ! ! D151 D(1,50,51,52) 171.5319 estimate D2E/DX2 ! ! D152 D(1,50,51,60) -7.8815 estimate D2E/DX2 ! ! D153 D(55,50,51,52) -0.1544 estimate D2E/DX2 ! ! D154 D(55,50,51,60) -179.5677 estimate D2E/DX2 ! ! D155 D(1,50,55,54) -171.7899 estimate D2E/DX2 ! ! D156 D(1,50,55,56) 7.3629 estimate D2E/DX2 ! ! D157 D(51,50,55,54) -0.048 estimate D2E/DX2 ! ! D158 D(51,50,55,56) 179.1049 estimate D2E/DX2 ! ! D159 D(50,51,52,53) 0.2387 estimate D2E/DX2 ! ! D160 D(50,51,52,59) -179.6083 estimate D2E/DX2 ! ! D161 D(60,51,52,53) 179.6512 estimate D2E/DX2 ! ! D162 D(60,51,52,59) -0.1958 estimate D2E/DX2 ! ! D163 D(51,52,53,54) -0.1186 estimate D2E/DX2 ! ! D164 D(51,52,53,58) -179.8503 estimate D2E/DX2 ! ! D165 D(59,52,53,54) 179.7285 estimate D2E/DX2 ! ! D166 D(59,52,53,58) -0.0032 estimate D2E/DX2 ! ! D167 D(52,53,54,55) -0.0817 estimate D2E/DX2 ! ! D168 D(52,53,54,57) -179.6821 estimate D2E/DX2 ! ! D169 D(58,53,54,55) 179.65 estimate D2E/DX2 ! ! D170 D(58,53,54,57) 0.0497 estimate D2E/DX2 ! ! D171 D(53,54,55,50) 0.1661 estimate D2E/DX2 ! ! D172 D(53,54,55,56) -178.9871 estimate D2E/DX2 ! ! D173 D(57,54,55,50) 179.7664 estimate D2E/DX2 ! ! D174 D(57,54,55,56) 0.6132 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 359 maximum allowed number of steps= 360. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.645663 -0.175268 -0.077710 2 8 0 0.375102 -1.391276 -0.924465 3 6 0 1.510760 -0.486323 -1.312620 4 6 0 0.977106 0.648054 -0.425629 5 6 0 0.885503 2.007781 -1.088364 6 8 0 0.927097 2.206889 -2.281456 7 8 0 0.834346 2.982907 -0.137873 8 6 0 0.942834 4.326310 -0.564657 9 6 0 0.864847 5.279581 0.635950 10 1 0 -0.055918 5.093285 1.235588 11 1 0 1.741120 5.169752 1.313176 12 1 0 0.842249 6.339304 0.294488 13 1 0 1.882154 4.469658 -1.152459 14 1 0 0.082436 4.516683 -1.251846 15 1 0 1.621037 0.721169 0.480312 16 1 0 1.440017 -0.284856 -2.405259 17 6 0 2.861775 -1.020909 -0.920790 18 6 0 2.996187 -1.848011 0.130259 19 6 0 4.201678 -2.326156 0.475953 20 6 0 5.290186 -1.980623 -0.227968 21 6 0 5.167044 -1.151652 -1.275024 22 6 0 3.959809 -0.674786 -1.616117 23 1 0 3.873459 0.007760 -2.479303 24 1 0 6.059294 -0.860824 -1.856213 25 1 0 6.282427 -2.374193 0.053217 26 1 0 4.299443 -3.004018 1.341605 27 1 0 2.110326 -2.138052 0.718920 28 6 0 -1.984641 0.434901 -1.184708 29 6 0 -1.815312 0.243580 -2.503313 30 6 0 -2.864686 0.146414 -3.333461 31 6 0 -4.111216 0.245008 -2.847418 32 6 0 -4.297190 0.445738 -1.534210 33 6 0 -3.238322 0.542343 -0.715375 34 1 0 -3.403897 0.707113 0.359909 35 1 0 -5.320569 0.530885 -1.130066 36 1 0 -4.978760 0.164053 -3.525223 37 1 0 -2.702175 -0.017007 -4.412150 38 1 0 -0.794912 0.154859 -2.904269 39 6 0 -1.199703 -1.778993 0.632364 40 6 0 -0.693429 -2.885343 0.065451 41 6 0 -1.242919 -4.088197 0.289984 42 6 0 -2.314809 -4.190800 1.089671 43 6 0 -2.830870 -3.090103 1.657757 44 6 0 -2.275217 -1.889798 1.429191 45 1 0 -2.706845 -0.996341 1.907877 46 1 0 -3.713078 -3.175149 2.315584 47 1 0 -2.771250 -5.177981 1.276338 48 1 0 -0.815980 -4.987963 -0.186441 49 1 0 0.178367 -2.788413 -0.599428 50 6 0 -0.569641 0.543636 1.621677 51 6 0 0.201349 -0.017234 2.568397 52 6 0 0.391261 0.593922 3.748089 53 6 0 -0.195360 1.775551 3.994280 54 6 0 -0.968772 2.341079 3.054716 55 6 0 -1.150999 1.726428 1.876146 56 1 0 -1.773265 2.204484 1.104092 57 1 0 -1.449830 3.315516 3.249271 58 1 0 -0.038998 2.281420 4.962298 59 1 0 1.032106 0.125998 4.515279 60 1 0 0.690112 -0.984676 2.369327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1413785 0.1248416 0.1051195 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3712.6382808122 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 3.03D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.15319393 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.16980 -19.18775 -19.13788 -19.11099 -10.31514 Alpha occ. eigenvalues -- -10.24702 -10.22845 -10.20317 -10.19674 -10.19405 Alpha occ. eigenvalues -- -10.19331 -10.19300 -10.19146 -10.18989 -10.18879 Alpha occ. eigenvalues -- -10.17829 -10.17788 -10.17714 -10.17663 -10.17623 Alpha occ. eigenvalues -- -10.17541 -10.17461 -10.17392 -10.17328 -10.17283 Alpha occ. eigenvalues -- -10.17044 -10.16808 -10.16284 -10.16175 -10.16090 Alpha occ. eigenvalues -- -10.15146 -10.14763 -10.12944 -6.62237 -4.78660 Alpha occ. eigenvalues -- -4.78525 -4.78302 -1.09957 -1.01808 -0.99410 Alpha occ. eigenvalues -- -0.89691 -0.87960 -0.87663 -0.85847 -0.79529 Alpha occ. eigenvalues -- -0.78608 -0.77003 -0.76968 -0.76385 -0.75441 Alpha occ. eigenvalues -- -0.75072 -0.74319 -0.73533 -0.72827 -0.67162 Alpha occ. eigenvalues -- -0.65718 -0.62470 -0.62068 -0.61073 -0.60626 Alpha occ. eigenvalues -- -0.60427 -0.59573 -0.58875 -0.57167 -0.56721 Alpha occ. eigenvalues -- -0.55126 -0.53716 -0.52661 -0.51700 -0.51019 Alpha occ. eigenvalues -- -0.49799 -0.48761 -0.47885 -0.47012 -0.46495 Alpha occ. eigenvalues -- -0.45956 -0.45631 -0.44901 -0.44611 -0.43906 Alpha occ. eigenvalues -- -0.43684 -0.43414 -0.43158 -0.42835 -0.42000 Alpha occ. eigenvalues -- -0.41626 -0.41480 -0.41319 -0.40938 -0.40016 Alpha occ. eigenvalues -- -0.39727 -0.39353 -0.38819 -0.38618 -0.37844 Alpha occ. eigenvalues -- -0.36678 -0.36305 -0.36192 -0.35939 -0.35122 Alpha occ. eigenvalues -- -0.34630 -0.34411 -0.33772 -0.33535 -0.33340 Alpha occ. eigenvalues -- -0.32618 -0.32238 -0.29675 -0.28917 -0.28101 Alpha occ. eigenvalues -- -0.27569 -0.27042 -0.25680 -0.25418 -0.25389 Alpha occ. eigenvalues -- -0.25231 -0.24144 -0.23397 -0.22957 -0.20043 Alpha virt. eigenvalues -- -0.03196 -0.00684 -0.00071 0.00227 0.00982 Alpha virt. eigenvalues -- 0.01417 0.01673 0.02311 0.03383 0.06142 Alpha virt. eigenvalues -- 0.07443 0.08234 0.09033 0.09814 0.09880 Alpha virt. eigenvalues -- 0.10767 0.11475 0.12055 0.12657 0.13303 Alpha virt. eigenvalues -- 0.13530 0.14169 0.14203 0.14658 0.15060 Alpha virt. eigenvalues -- 0.15461 0.15608 0.16175 0.16965 0.17551 Alpha virt. eigenvalues -- 0.17595 0.17839 0.17985 0.18373 0.18855 Alpha virt. eigenvalues -- 0.19429 0.19671 0.20077 0.20462 0.20698 Alpha virt. eigenvalues -- 0.21262 0.22407 0.22774 0.23852 0.23907 Alpha virt. eigenvalues -- 0.25015 0.25718 0.27004 0.27729 0.29063 Alpha virt. eigenvalues -- 0.30281 0.31067 0.31425 0.32176 0.32794 Alpha virt. eigenvalues -- 0.33018 0.33659 0.33845 0.34608 0.34962 Alpha virt. eigenvalues -- 0.35303 0.35546 0.36265 0.36484 0.37846 Alpha virt. eigenvalues -- 0.38772 0.39239 0.39687 0.41245 0.43167 Alpha virt. eigenvalues -- 0.46514 0.46764 0.49140 0.49703 0.50789 Alpha virt. eigenvalues -- 0.51591 0.52022 0.52445 0.52745 0.53329 Alpha virt. eigenvalues -- 0.53527 0.54171 0.54271 0.54450 0.55066 Alpha virt. eigenvalues -- 0.55486 0.55606 0.56513 0.57163 0.57708 Alpha virt. eigenvalues -- 0.58005 0.58565 0.59026 0.59509 0.59722 Alpha virt. eigenvalues -- 0.60040 0.60240 0.60323 0.60899 0.61128 Alpha virt. eigenvalues -- 0.61165 0.61740 0.61909 0.61999 0.62243 Alpha virt. eigenvalues -- 0.62450 0.62477 0.62727 0.63077 0.63222 Alpha virt. eigenvalues -- 0.63391 0.63653 0.63930 0.64166 0.64377 Alpha virt. eigenvalues -- 0.64625 0.65098 0.65892 0.66287 0.66574 Alpha virt. eigenvalues -- 0.66801 0.67263 0.67584 0.67955 0.68970 Alpha virt. eigenvalues -- 0.70020 0.70358 0.71796 0.72691 0.73209 Alpha virt. eigenvalues -- 0.73403 0.74024 0.76135 0.76673 0.77278 Alpha virt. eigenvalues -- 0.77831 0.78609 0.79701 0.80082 0.81512 Alpha virt. eigenvalues -- 0.81582 0.82327 0.82530 0.82713 0.83026 Alpha virt. eigenvalues -- 0.83348 0.83496 0.84247 0.84752 0.85049 Alpha virt. eigenvalues -- 0.85241 0.85485 0.85897 0.86548 0.87126 Alpha virt. eigenvalues -- 0.87299 0.88228 0.88775 0.89025 0.89347 Alpha virt. eigenvalues -- 0.89579 0.90480 0.91016 0.91311 0.91756 Alpha virt. eigenvalues -- 0.92177 0.92794 0.93025 0.94319 0.94580 Alpha virt. eigenvalues -- 0.94845 0.95243 0.96733 0.98049 0.98642 Alpha virt. eigenvalues -- 0.98960 0.99306 0.99556 0.99961 1.00428 Alpha virt. eigenvalues -- 1.00684 1.01616 1.02251 1.02824 1.04544 Alpha virt. eigenvalues -- 1.05809 1.06450 1.07511 1.07885 1.08014 Alpha virt. eigenvalues -- 1.08432 1.09699 1.10801 1.11671 1.12748 Alpha virt. eigenvalues -- 1.14223 1.14756 1.15064 1.15927 1.16820 Alpha virt. eigenvalues -- 1.17018 1.17860 1.18838 1.19544 1.19883 Alpha virt. eigenvalues -- 1.20596 1.21918 1.22434 1.22573 1.24201 Alpha virt. eigenvalues -- 1.24725 1.25390 1.26524 1.27382 1.29041 Alpha virt. eigenvalues -- 1.30121 1.30854 1.32282 1.33022 1.34382 Alpha virt. eigenvalues -- 1.35650 1.37494 1.37934 1.38518 1.39041 Alpha virt. eigenvalues -- 1.39849 1.40651 1.41760 1.42866 1.44185 Alpha virt. eigenvalues -- 1.45061 1.45651 1.46399 1.48041 1.48327 Alpha virt. eigenvalues -- 1.48609 1.48972 1.49544 1.49957 1.50395 Alpha virt. eigenvalues -- 1.51388 1.51573 1.51731 1.52144 1.52354 Alpha virt. eigenvalues -- 1.52931 1.53426 1.53605 1.54261 1.55602 Alpha virt. eigenvalues -- 1.55716 1.56685 1.57155 1.59547 1.61416 Alpha virt. eigenvalues -- 1.65006 1.65798 1.67134 1.68867 1.71391 Alpha virt. eigenvalues -- 1.72838 1.73643 1.75176 1.76691 1.77520 Alpha virt. eigenvalues -- 1.78500 1.79926 1.80988 1.82457 1.83702 Alpha virt. eigenvalues -- 1.84821 1.85370 1.86225 1.86853 1.88106 Alpha virt. eigenvalues -- 1.89050 1.89103 1.89506 1.90547 1.90877 Alpha virt. eigenvalues -- 1.91313 1.92096 1.92201 1.94353 1.95572 Alpha virt. eigenvalues -- 1.95827 1.96054 1.97962 1.98216 1.99405 Alpha virt. eigenvalues -- 1.99882 2.00785 2.01150 2.02553 2.02762 Alpha virt. eigenvalues -- 2.03528 2.04035 2.05935 2.08187 2.10024 Alpha virt. eigenvalues -- 2.10172 2.10916 2.12295 2.13947 2.15690 Alpha virt. eigenvalues -- 2.16032 2.16946 2.17317 2.17733 2.19159 Alpha virt. eigenvalues -- 2.19508 2.19778 2.20175 2.21020 2.21486 Alpha virt. eigenvalues -- 2.22048 2.22610 2.23045 2.23318 2.23812 Alpha virt. eigenvalues -- 2.24056 2.24565 2.25167 2.25632 2.26563 Alpha virt. eigenvalues -- 2.27161 2.27514 2.28421 2.29251 2.30093 Alpha virt. eigenvalues -- 2.31225 2.33135 2.34428 2.34590 2.35389 Alpha virt. eigenvalues -- 2.36476 2.36933 2.37332 2.37908 2.38418 Alpha virt. eigenvalues -- 2.39189 2.39759 2.40513 2.41822 2.43058 Alpha virt. eigenvalues -- 2.44001 2.45709 2.47703 2.48409 2.54363 Alpha virt. eigenvalues -- 2.56174 2.57168 2.58933 2.59496 2.60431 Alpha virt. eigenvalues -- 2.62599 2.63382 2.64053 2.64381 2.65514 Alpha virt. eigenvalues -- 2.66281 2.70793 2.72538 2.74957 2.76186 Alpha virt. eigenvalues -- 2.76681 2.76881 2.77661 2.78424 2.79042 Alpha virt. eigenvalues -- 2.79603 2.79719 2.80627 2.80825 2.82118 Alpha virt. eigenvalues -- 2.82841 2.82962 2.83921 2.84160 2.84780 Alpha virt. eigenvalues -- 2.85808 2.86076 2.86702 2.87408 2.88687 Alpha virt. eigenvalues -- 2.89037 2.89873 2.96188 2.98769 3.03544 Alpha virt. eigenvalues -- 3.06886 3.10588 3.12353 3.15499 3.17509 Alpha virt. eigenvalues -- 3.19491 3.50154 3.53812 3.56646 3.57670 Alpha virt. eigenvalues -- 3.71402 4.03359 4.10978 4.11895 4.13113 Alpha virt. eigenvalues -- 4.13484 4.13708 4.14225 4.14613 4.15163 Alpha virt. eigenvalues -- 4.18656 4.19474 4.22427 4.24149 4.26265 Alpha virt. eigenvalues -- 4.28690 4.29796 4.34641 4.35628 4.36598 Alpha virt. eigenvalues -- 4.39865 4.40854 4.43804 4.46077 4.46343 Alpha virt. eigenvalues -- 4.49983 4.59701 4.64157 4.70207 4.77309 Alpha virt. eigenvalues -- 4.77900 4.80027 4.88090 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.951820 2 O -0.670826 3 C 0.059567 4 C -0.459080 5 C 0.635877 6 O -0.488613 7 O -0.454498 8 C -0.026338 9 C -0.458159 10 H 0.158367 11 H 0.158826 12 H 0.150444 13 H 0.151354 14 H 0.148183 15 H 0.204033 16 H 0.150936 17 C 0.171976 18 C -0.195023 19 C -0.126639 20 C -0.121205 21 C -0.127607 22 C -0.186871 23 H 0.128818 24 H 0.122852 25 H 0.120838 26 H 0.123246 27 H 0.151155 28 C -0.055282 29 C -0.149436 30 C -0.120497 31 C -0.121345 32 C -0.121162 33 C -0.161224 34 H 0.143102 35 H 0.134752 36 H 0.136052 37 H 0.138799 38 H 0.172350 39 C -0.130206 40 C -0.110579 41 C -0.158869 42 C -0.118963 43 C -0.124657 44 C -0.167082 45 H 0.119396 46 H 0.110440 47 H 0.110563 48 H 0.110100 49 H 0.246922 50 C -0.075329 51 C -0.176943 52 C -0.114825 53 C -0.131135 54 C -0.117624 55 C -0.167227 56 H 0.118086 57 H 0.117722 58 H 0.122233 59 H 0.125469 60 H 0.142965 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.951820 2 O -0.670826 3 C 0.210503 4 C -0.255046 5 C 0.635877 6 O -0.488613 7 O -0.454498 8 C 0.273199 9 C 0.009478 17 C 0.171976 18 C -0.043868 19 C -0.003393 20 C -0.000367 21 C -0.004755 22 C -0.058053 28 C -0.055282 29 C 0.022913 30 C 0.018302 31 C 0.014707 32 C 0.013590 33 C -0.018122 39 C -0.130206 40 C 0.136343 41 C -0.048769 42 C -0.008400 43 C -0.014217 44 C -0.047686 50 C -0.075329 51 C -0.033977 52 C 0.010644 53 C -0.008902 54 C 0.000097 55 C -0.049141 Electronic spatial extent (au): = 12616.5405 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0215 Y= 2.5357 Z= 0.7662 Tot= 2.8390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6445 YY= -190.5452 ZZ= -192.0261 XY= -3.3072 XZ= 5.5522 YZ= 2.9141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7608 YY= -3.1399 ZZ= -4.6208 XY= -3.3072 XZ= 5.5522 YZ= 2.9141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0109 YYY= 78.7645 ZZZ= -12.3287 XYY= 12.9191 XXY= 4.1532 XXZ= -28.4198 XZZ= -11.3342 YZZ= 2.8634 YYZ= 20.4287 XYZ= -6.6457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6676.5969 YYYY= -5584.7836 ZZZZ= -3757.2636 XXXY= -82.8876 XXXZ= 31.4921 YYYX= 106.2222 YYYZ= -10.5841 ZZZX= 143.0100 ZZZY= 91.4225 XXYY= -2198.5369 XXZZ= -1762.0248 YYZZ= -1705.6462 XXYZ= -65.4787 YYXZ= -13.5283 ZZXY= -4.7844 N-N= 3.712638280812D+03 E-N=-1.136768154255D+04 KE= 1.677821740513D+03 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.018868481 0.054157037 0.032465368 2 8 0.143950649 -0.056608427 0.010548212 3 6 -0.027046514 -0.017916953 -0.018326668 4 6 0.052553117 -0.009765271 0.012016978 5 6 0.007718352 0.020127052 0.003881768 6 8 0.001813117 -0.006311743 -0.004658668 7 8 -0.007182669 0.008785744 0.009546481 8 6 0.013005042 -0.027151962 -0.012171376 9 6 -0.000435697 0.007292348 -0.003305107 10 1 0.009152882 -0.001856879 0.008186822 11 1 -0.005102757 -0.009760749 -0.001193536 12 1 -0.008490976 0.003349250 0.007638357 13 1 -0.010155335 0.001732932 -0.007898522 14 1 0.008635824 0.009281186 0.003235973 15 1 -0.006696906 -0.014717948 -0.005662102 16 1 0.001895605 0.012794986 -0.004581044 17 6 -0.022646279 -0.044573666 -0.033190766 18 6 -0.057941424 0.014944351 -0.035931638 19 6 -0.035938864 0.058673374 0.006044145 20 6 0.022250840 0.051050007 0.045316523 21 6 0.059041433 -0.009418842 0.035630249 22 6 0.038103355 -0.058561822 -0.005155156 23 1 -0.006008381 0.006691354 0.000410650 24 1 -0.008158243 0.000805816 -0.005292437 25 1 -0.003223410 -0.006933139 -0.005991762 26 1 0.004525194 -0.008478024 -0.001186944 27 1 0.007546823 -0.003181417 0.006306478 28 6 0.013396779 0.059968053 0.016163618 29 6 0.051889402 0.005161370 0.058952870 30 6 0.016385710 -0.052216214 0.041138850 31 6 -0.032860195 -0.061944140 -0.006650896 32 6 -0.040681691 -0.009369439 -0.055472370 33 6 -0.015980274 0.051884663 -0.054585143 34 1 -0.001359904 -0.006199538 0.006306590 35 1 0.006963180 0.002330120 0.007043360 36 1 0.003841716 0.009148078 0.001596036 37 1 -0.000977165 0.007796228 -0.006193247 38 1 -0.007695532 -0.002685507 -0.005091657 39 6 0.027514422 -0.031459105 -0.025284815 40 6 -0.012077610 0.011990975 0.072395609 41 6 -0.021326644 0.003678106 0.057202455 42 6 -0.069605370 0.009491418 0.022655659 43 6 -0.050109957 0.014140164 -0.050131397 44 6 0.009639624 0.004423600 -0.066635979 45 1 -0.002273196 -0.000745940 0.007491014 46 1 0.006827598 -0.001273792 0.005778414 47 1 0.007402413 -0.001488400 -0.003739948 48 1 0.002373464 0.000844560 -0.008958898 49 1 -0.048645826 0.014891662 -0.003367090 50 6 -0.009243026 -0.054565451 0.001073119 51 6 -0.021024342 0.017957846 0.064195490 52 6 -0.003239401 0.064897455 0.021982436 53 6 0.018130452 0.049239327 -0.047453995 54 6 0.020079760 -0.013838350 -0.067678196 55 6 0.003622050 -0.060074948 -0.024017458 56 1 0.000808377 0.008111258 0.000472676 57 1 -0.003128773 0.002315002 0.008335459 58 1 -0.002483814 -0.006857801 0.006073795 59 1 0.000028832 -0.009387444 -0.002249119 60 1 0.001512643 -0.000612415 -0.008029519 ------------------------------------------------------------------- Cartesian Forces: Max 0.143950649 RMS 0.029139368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.212881695 RMS 0.027786897 Search for a local minimum. Step number 1 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00452 0.00546 0.00562 0.00617 Eigenvalues --- 0.00644 0.00702 0.00981 0.01510 0.01786 Eigenvalues --- 0.01946 0.01959 0.02185 0.02206 0.02245 Eigenvalues --- 0.02826 0.02836 0.02841 0.02842 0.02844 Eigenvalues --- 0.02846 0.02846 0.02848 0.02849 0.02850 Eigenvalues --- 0.02852 0.02855 0.02855 0.02855 0.02856 Eigenvalues --- 0.02856 0.02856 0.02857 0.02858 0.02858 Eigenvalues --- 0.02859 0.02859 0.02859 0.02861 0.02862 Eigenvalues --- 0.02862 0.02862 0.02862 0.02863 0.02863 Eigenvalues --- 0.02865 0.02865 0.03421 0.03787 0.04161 Eigenvalues --- 0.04516 0.04920 0.04947 0.05371 0.05508 Eigenvalues --- 0.05707 0.05717 0.06756 0.08484 0.09952 Eigenvalues --- 0.10634 0.11591 0.12453 0.12624 0.13862 Eigenvalues --- 0.14012 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17286 Eigenvalues --- 0.21410 0.21996 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22333 0.22707 0.22754 0.23055 0.23112 Eigenvalues --- 0.23249 0.23367 0.23480 0.24070 0.24716 Eigenvalues --- 0.24736 0.24962 0.25000 0.25000 0.25000 Eigenvalues --- 0.27720 0.28965 0.29938 0.30813 0.31821 Eigenvalues --- 0.31838 0.31874 0.32130 0.32193 0.32221 Eigenvalues --- 0.32252 0.32295 0.33243 0.33245 0.33254 Eigenvalues --- 0.33259 0.33261 0.33263 0.33264 0.33271 Eigenvalues --- 0.33273 0.33289 0.33298 0.33313 0.33349 Eigenvalues --- 0.33413 0.33459 0.33497 0.33591 0.33607 Eigenvalues --- 0.33642 0.33690 0.43418 0.50021 0.50070 Eigenvalues --- 0.50087 0.50089 0.50130 0.50285 0.50291 Eigenvalues --- 0.50346 0.52408 0.56282 0.56528 0.56570 Eigenvalues --- 0.56577 0.56609 0.56703 0.56721 0.56736 Eigenvalues --- 0.56743 0.56755 0.56785 0.56800 0.56805 Eigenvalues --- 0.56868 0.56875 0.56886 0.99810 RFO step: Lambda=-3.90778049D-01 EMin= 3.02800504D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.14184118 RMS(Int)= 0.00443966 Iteration 2 RMS(Cart)= 0.01952963 RMS(Int)= 0.00021251 Iteration 3 RMS(Cart)= 0.00020859 RMS(Int)= 0.00019825 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40026 0.01387 0.00000 0.01103 0.01132 3.41158 R2 3.50099 0.05280 0.00000 0.03938 0.03966 3.54065 R3 3.47967 -0.00368 0.00000 -0.00256 -0.00256 3.47711 R4 3.47581 0.14555 0.00000 0.10100 0.10100 3.57681 R5 3.48987 0.03040 0.00000 0.02127 0.02127 3.51113 R6 2.84046 -0.03473 0.00000 -0.02345 -0.02375 2.81671 R7 2.90204 -0.01877 0.00000 -0.01403 -0.01443 2.88761 R8 2.10385 -0.01255 0.00000 -0.00761 -0.00761 2.09624 R9 2.84374 0.00433 0.00000 0.00264 0.00264 2.84638 R10 2.86371 0.00138 0.00000 0.00086 0.00086 2.86457 R11 2.10492 -0.01538 0.00000 -0.00933 -0.00933 2.09559 R12 2.28715 0.00434 0.00000 0.00135 0.00135 2.28850 R13 2.57511 -0.00716 0.00000 -0.00339 -0.00339 2.57172 R14 2.67157 0.01496 0.00000 0.00784 0.00784 2.67941 R15 2.90075 -0.01099 0.00000 -0.00699 -0.00699 2.89377 R16 2.11141 -0.01296 0.00000 -0.00791 -0.00791 2.10351 R17 2.11173 -0.01187 0.00000 -0.00724 -0.00724 2.10448 R18 2.10607 -0.01238 0.00000 -0.00752 -0.00752 2.09855 R19 2.10308 -0.01093 0.00000 -0.00662 -0.00662 2.09646 R20 2.10441 -0.01158 0.00000 -0.00702 -0.00702 2.09739 R21 2.54017 0.06264 0.00000 0.02840 0.02840 2.56857 R22 2.54164 0.06072 0.00000 0.02757 0.02757 2.56921 R23 2.53627 0.05999 0.00000 0.02709 0.02709 2.56337 R24 2.08333 -0.01011 0.00000 -0.00603 -0.00603 2.07730 R25 2.53516 0.06129 0.00000 0.02765 0.02765 2.56280 R26 2.08591 -0.00966 0.00000 -0.00578 -0.00578 2.08013 R27 2.53441 0.06146 0.00000 0.02769 0.02769 2.56209 R28 2.08599 -0.00971 0.00000 -0.00581 -0.00581 2.08019 R29 2.53615 0.05991 0.00000 0.02703 0.02703 2.56318 R30 2.08596 -0.00974 0.00000 -0.00583 -0.00583 2.08014 R31 2.08591 -0.00887 0.00000 -0.00530 -0.00530 2.08061 R32 2.53815 0.06809 0.00000 0.03089 0.03089 2.56904 R33 2.53782 0.06881 0.00000 0.03119 0.03120 2.56902 R34 2.53517 0.05834 0.00000 0.02631 0.02631 2.56148 R35 2.07857 -0.00915 0.00000 -0.00544 -0.00544 2.07313 R36 2.53519 0.06123 0.00000 0.02753 0.02753 2.56272 R37 2.08443 -0.00996 0.00000 -0.00595 -0.00595 2.07849 R38 2.53491 0.06172 0.00000 0.02774 0.02773 2.56264 R39 2.08608 -0.00999 0.00000 -0.00598 -0.00598 2.08010 R40 2.53605 0.05723 0.00000 0.02582 0.02582 2.56188 R41 2.08546 -0.01010 0.00000 -0.00604 -0.00604 2.07943 R42 2.07939 -0.00841 0.00000 -0.00500 -0.00500 2.07438 R43 2.53654 0.12453 0.00000 0.05726 0.05730 2.59384 R44 2.53811 0.08419 0.00000 0.03868 0.03874 2.57685 R45 2.53478 0.07125 0.00000 0.03254 0.03253 2.56731 R46 2.07998 -0.03978 0.00000 -0.02367 -0.02367 2.05631 R47 2.53461 0.04734 0.00000 0.02074 0.02068 2.55529 R48 2.08627 -0.00928 0.00000 -0.00555 -0.00555 2.08072 R49 2.53574 0.04149 0.00000 0.01769 0.01764 2.55338 R50 2.08531 -0.00830 0.00000 -0.00496 -0.00496 2.08035 R51 2.53655 0.05681 0.00000 0.02522 0.02523 2.56178 R52 2.08578 -0.00902 0.00000 -0.00539 -0.00539 2.08039 R53 2.08188 -0.00782 0.00000 -0.00466 -0.00466 2.07722 R54 2.53905 0.06267 0.00000 0.02843 0.02844 2.56748 R55 2.53655 0.06913 0.00000 0.03132 0.03133 2.56788 R56 2.53621 0.05900 0.00000 0.02657 0.02657 2.56279 R57 2.08253 -0.00804 0.00000 -0.00479 -0.00479 2.07774 R58 2.53602 0.06196 0.00000 0.02785 0.02785 2.56388 R59 2.08574 -0.00963 0.00000 -0.00576 -0.00576 2.07999 R60 2.53588 0.05781 0.00000 0.02604 0.02603 2.56191 R61 2.08506 -0.00949 0.00000 -0.00567 -0.00567 2.07938 R62 2.53535 0.06295 0.00000 0.02845 0.02845 2.56380 R63 2.08624 -0.00919 0.00000 -0.00549 -0.00549 2.08075 R64 2.08026 -0.00785 0.00000 -0.00467 -0.00467 2.07559 A1 1.28184 -0.02783 0.00000 -0.02139 -0.02169 1.26015 A2 1.93216 -0.01974 0.00000 -0.01536 -0.01535 1.91681 A3 1.33184 0.10113 0.00000 0.08525 0.08479 1.41662 A4 2.30873 0.03145 0.00000 0.02617 0.02617 2.33490 A5 1.95711 -0.02712 0.00000 -0.02233 -0.02254 1.93457 A6 2.38013 0.08144 0.00000 0.06856 0.06882 2.44894 A7 1.53454 0.03216 0.00000 0.02230 0.02273 1.55727 A8 1.87756 -0.04277 0.00000 -0.03483 -0.03527 1.84229 A9 2.04221 -0.01210 0.00000 -0.01119 -0.01161 2.03060 A10 1.56737 -0.02834 0.00000 -0.02213 -0.02260 1.54476 A11 1.71456 0.02624 0.00000 0.02022 0.02057 1.73513 A12 1.60382 0.00093 0.00000 -0.00084 -0.00116 1.60266 A13 1.89060 -0.00300 0.00000 -0.00162 -0.00151 1.88909 A14 1.97925 0.00307 0.00000 0.00313 0.00320 1.98245 A15 1.99446 -0.00840 0.00000 -0.00623 -0.00618 1.98829 A16 2.00865 0.00955 0.00000 0.00779 0.00789 2.01654 A17 1.95722 -0.00206 0.00000 -0.00217 -0.00223 1.95499 A18 1.65548 0.00497 0.00000 0.00539 0.00554 1.66102 A19 2.01300 0.01104 0.00000 0.00772 0.00765 2.02065 A20 1.96362 -0.01087 0.00000 -0.00862 -0.00863 1.95500 A21 2.01662 -0.01481 0.00000 -0.01265 -0.01260 2.00402 A22 1.89374 0.00991 0.00000 0.00876 0.00865 1.90239 A23 1.90894 -0.00023 0.00000 -0.00035 -0.00029 1.90865 A24 2.18541 0.00127 0.00000 0.00090 0.00089 2.18630 A25 1.91697 0.01050 0.00000 0.00713 0.00712 1.92409 A26 2.17871 -0.01144 0.00000 -0.00768 -0.00769 2.17102 A27 2.05617 -0.00725 0.00000 -0.00489 -0.00489 2.05128 A28 1.92848 -0.01020 0.00000 -0.00722 -0.00722 1.92126 A29 1.92330 0.00172 0.00000 0.00067 0.00066 1.92396 A30 1.86340 0.00722 0.00000 0.00597 0.00597 1.86937 A31 1.95467 0.00163 0.00000 0.00073 0.00072 1.95539 A32 1.91353 0.00227 0.00000 0.00180 0.00181 1.91534 A33 1.87750 -0.00210 0.00000 -0.00150 -0.00150 1.87600 A34 1.93798 -0.00056 0.00000 -0.00045 -0.00046 1.93753 A35 1.95483 -0.00110 0.00000 -0.00085 -0.00085 1.95398 A36 1.93069 -0.00339 0.00000 -0.00266 -0.00266 1.92803 A37 1.88242 0.00084 0.00000 0.00065 0.00065 1.88307 A38 1.88313 0.00189 0.00000 0.00146 0.00146 1.88459 A39 1.87180 0.00262 0.00000 0.00209 0.00209 1.87389 A40 2.10825 0.00529 0.00000 0.00359 0.00359 2.11184 A41 2.10239 -0.00502 0.00000 -0.00337 -0.00337 2.09902 A42 2.07253 -0.00027 0.00000 -0.00022 -0.00022 2.07232 A43 2.10647 -0.00028 0.00000 -0.00019 -0.00019 2.10628 A44 2.09329 -0.00095 0.00000 -0.00076 -0.00076 2.09253 A45 2.08343 0.00123 0.00000 0.00095 0.00095 2.08437 A46 2.09655 0.00041 0.00000 0.00033 0.00033 2.09688 A47 2.09477 -0.00086 0.00000 -0.00068 -0.00068 2.09409 A48 2.09186 0.00046 0.00000 0.00035 0.00035 2.09221 A49 2.08788 -0.00044 0.00000 -0.00028 -0.00028 2.08760 A50 2.09884 0.00011 0.00000 0.00006 0.00006 2.09890 A51 2.09646 0.00033 0.00000 0.00022 0.00022 2.09668 A52 2.09513 0.00022 0.00000 0.00015 0.00015 2.09528 A53 2.09404 0.00043 0.00000 0.00035 0.00035 2.09439 A54 2.09401 -0.00065 0.00000 -0.00050 -0.00050 2.09351 A55 2.10777 0.00036 0.00000 0.00021 0.00021 2.10798 A56 2.09387 -0.00162 0.00000 -0.00124 -0.00124 2.09263 A57 2.08154 0.00126 0.00000 0.00103 0.00103 2.08257 A58 2.03905 0.00093 0.00000 0.00081 0.00080 2.03985 A59 2.08891 0.00035 0.00000 0.00040 0.00039 2.08930 A60 2.06256 0.00103 0.00000 0.00122 0.00122 2.06378 A61 2.11671 -0.00317 0.00000 -0.00216 -0.00215 2.11456 A62 2.07867 0.00388 0.00000 0.00288 0.00288 2.08155 A63 2.08775 -0.00070 0.00000 -0.00071 -0.00072 2.08704 A64 2.09127 0.00162 0.00000 0.00099 0.00099 2.09225 A65 2.09512 -0.00174 0.00000 -0.00123 -0.00123 2.09389 A66 2.09680 0.00012 0.00000 0.00024 0.00024 2.09704 A67 2.08805 0.00184 0.00000 0.00101 0.00101 2.08905 A68 2.09714 -0.00079 0.00000 -0.00041 -0.00040 2.09674 A69 2.09799 -0.00104 0.00000 -0.00061 -0.00060 2.09739 A70 2.09290 0.00081 0.00000 0.00039 0.00038 2.09328 A71 2.09280 0.00084 0.00000 0.00078 0.00078 2.09359 A72 2.09748 -0.00164 0.00000 -0.00117 -0.00117 2.09632 A73 2.11480 -0.00211 0.00000 -0.00144 -0.00144 2.11336 A74 2.08744 0.00253 0.00000 0.00188 0.00188 2.08931 A75 2.08094 -0.00041 0.00000 -0.00043 -0.00044 2.08050 A76 2.02862 0.21288 0.00000 0.14480 0.14474 2.17335 A77 2.14382 -0.14613 0.00000 -0.10098 -0.10094 2.04287 A78 2.07670 -0.06524 0.00000 -0.04218 -0.04176 2.03494 A79 2.11054 0.01002 0.00000 0.00900 0.00897 2.11952 A80 2.07292 0.02766 0.00000 0.02114 0.02115 2.09407 A81 2.09967 -0.03769 0.00000 -0.03014 -0.03012 2.06954 A82 2.08954 0.01870 0.00000 0.01269 0.01255 2.10209 A83 2.09462 -0.00950 0.00000 -0.00646 -0.00640 2.08822 A84 2.09902 -0.00921 0.00000 -0.00623 -0.00617 2.09285 A85 2.09095 -0.00962 0.00000 -0.00960 -0.00977 2.08118 A86 2.09422 0.00624 0.00000 0.00592 0.00600 2.10023 A87 2.09800 0.00339 0.00000 0.00369 0.00377 2.10177 A88 2.09696 0.00339 0.00000 -0.00013 -0.00023 2.09673 A89 2.09037 -0.00116 0.00000 0.00049 0.00053 2.09090 A90 2.09585 -0.00224 0.00000 -0.00036 -0.00031 2.09554 A91 2.10166 0.04276 0.00000 0.03024 0.03024 2.13190 A92 2.09972 -0.02086 0.00000 -0.01473 -0.01473 2.08499 A93 2.08178 -0.02193 0.00000 -0.01553 -0.01553 2.06625 A94 2.10541 -0.00821 0.00000 -0.00565 -0.00565 2.09975 A95 2.09399 0.01335 0.00000 0.00897 0.00896 2.10295 A96 2.07463 -0.00494 0.00000 -0.00312 -0.00311 2.07152 A97 2.10651 0.00128 0.00000 0.00086 0.00086 2.10737 A98 2.08711 0.00067 0.00000 0.00060 0.00060 2.08771 A99 2.08953 -0.00195 0.00000 -0.00146 -0.00146 2.08807 A100 2.09480 0.00248 0.00000 0.00146 0.00146 2.09625 A101 2.09449 -0.00190 0.00000 -0.00125 -0.00125 2.09324 A102 2.09390 -0.00057 0.00000 -0.00021 -0.00021 2.09369 A103 2.08812 -0.00021 0.00000 -0.00042 -0.00042 2.08769 A104 2.09750 0.00009 0.00000 0.00020 0.00020 2.09770 A105 2.09755 0.00012 0.00000 0.00022 0.00022 2.09778 A106 2.09470 -0.00062 0.00000 -0.00045 -0.00045 2.09425 A107 2.09408 0.00018 0.00000 0.00012 0.00012 2.09420 A108 2.09439 0.00044 0.00000 0.00033 0.00033 2.09471 A109 2.10761 0.00201 0.00000 0.00165 0.00166 2.10927 A110 2.08810 0.00124 0.00000 0.00093 0.00093 2.08902 A111 2.08738 -0.00324 0.00000 -0.00258 -0.00258 2.08480 D1 -0.15675 0.01222 0.00000 0.00962 0.00949 -0.14726 D2 1.72698 -0.02185 0.00000 -0.01815 -0.01809 1.70889 D3 -2.74285 -0.03168 0.00000 -0.02531 -0.02604 -2.76889 D4 -1.40032 0.01347 0.00000 0.01542 0.01574 -1.38458 D5 0.15236 -0.01327 0.00000 -0.01025 -0.01010 0.14225 D6 2.26883 -0.02336 0.00000 -0.01882 -0.01854 2.25028 D7 -1.80816 -0.02387 0.00000 -0.02035 -0.02009 -1.82826 D8 -1.69939 0.01256 0.00000 0.00952 0.00895 -1.69044 D9 0.41708 0.00247 0.00000 0.00095 0.00051 0.41759 D10 2.62328 0.00197 0.00000 -0.00058 -0.00104 2.62224 D11 0.98931 0.03036 0.00000 0.03013 0.02995 1.01926 D12 3.10578 0.02028 0.00000 0.02156 0.02151 3.12729 D13 -0.97122 0.01977 0.00000 0.02003 0.01996 -0.95125 D14 2.51707 0.01641 0.00000 0.01588 0.01589 2.53295 D15 -1.64964 0.00632 0.00000 0.00731 0.00744 -1.64220 D16 0.55655 0.00581 0.00000 0.00578 0.00590 0.56245 D17 -0.33123 0.03886 0.00000 0.03236 0.03186 -0.29937 D18 2.35340 0.04448 0.00000 0.03830 0.03780 2.39120 D19 1.06354 -0.00768 0.00000 -0.00394 -0.00413 1.05941 D20 -2.53502 -0.00207 0.00000 0.00200 0.00181 -2.53320 D21 -1.75580 -0.05295 0.00000 -0.04578 -0.04522 -1.80103 D22 0.92883 -0.04733 0.00000 -0.03984 -0.03928 0.88955 D23 2.79850 0.00994 0.00000 0.00483 0.00496 2.80345 D24 -0.80006 0.01555 0.00000 0.01078 0.01090 -0.78916 D25 -0.12123 -0.00062 0.00000 0.00050 0.00130 -0.11993 D26 -2.98213 -0.00002 0.00000 -0.00193 -0.00030 -2.98243 D27 -0.94342 -0.00755 0.00000 -0.00950 -0.01080 -0.95422 D28 2.47887 -0.00695 0.00000 -0.01193 -0.01240 2.46647 D29 1.75902 0.01082 0.00000 0.01131 0.01020 1.76922 D30 -1.10187 0.01142 0.00000 0.00888 0.00860 -1.09328 D31 -2.45806 -0.01934 0.00000 -0.01432 -0.01436 -2.47242 D32 0.96423 -0.01874 0.00000 -0.01675 -0.01596 0.94827 D33 -0.23701 -0.04157 0.00000 -0.03726 -0.03737 -0.27439 D34 2.75787 -0.04043 0.00000 -0.03591 -0.03603 2.72185 D35 -1.37615 -0.02015 0.00000 -0.01742 -0.01747 -1.39362 D36 1.61874 -0.01901 0.00000 -0.01608 -0.01612 1.60262 D37 2.91959 -0.00445 0.00000 -0.00201 -0.00186 2.91773 D38 -0.36871 -0.00331 0.00000 -0.00067 -0.00052 -0.36923 D39 1.00485 0.06163 0.00000 0.05153 0.05154 1.05640 D40 -2.28345 0.06277 0.00000 0.05288 0.05289 -2.23055 D41 0.18162 -0.01175 0.00000 -0.00940 -0.00938 0.17224 D42 -1.84950 -0.00251 0.00000 -0.00207 -0.00202 -1.85152 D43 2.24915 0.00028 0.00000 -0.00023 -0.00023 2.24892 D44 -0.17514 0.01387 0.00000 0.01091 0.01082 -0.16432 D45 -2.28876 0.00362 0.00000 0.00345 0.00341 -2.28535 D46 1.84406 0.00665 0.00000 0.00601 0.00600 1.85006 D47 1.76389 0.00923 0.00000 0.00738 0.00729 1.77117 D48 -0.34974 -0.00102 0.00000 -0.00008 -0.00012 -0.34986 D49 -2.50010 0.00201 0.00000 0.00248 0.00246 -2.49763 D50 -2.21749 0.00724 0.00000 0.00565 0.00561 -2.21188 D51 1.95207 -0.00301 0.00000 -0.00180 -0.00180 1.95027 D52 -0.19829 0.00002 0.00000 0.00076 0.00078 -0.19750 D53 -0.47751 -0.00383 0.00000 -0.00217 -0.00204 -0.47954 D54 2.66773 -0.00342 0.00000 -0.00174 -0.00161 2.66612 D55 1.33807 0.00452 0.00000 0.00302 0.00291 1.34098 D56 -1.79987 0.00492 0.00000 0.00345 0.00333 -1.79654 D57 -2.62580 -0.00058 0.00000 -0.00071 -0.00073 -2.62653 D58 0.51944 -0.00017 0.00000 -0.00029 -0.00030 0.51914 D59 -1.62713 -0.00038 0.00000 0.00006 0.00003 -1.62710 D60 1.58131 -0.00508 0.00000 -0.00507 -0.00511 1.57620 D61 0.27997 0.00356 0.00000 0.00378 0.00382 0.28379 D62 -2.79477 -0.00114 0.00000 -0.00136 -0.00132 -2.79609 D63 2.42229 0.00576 0.00000 0.00592 0.00592 2.42821 D64 -0.65246 0.00106 0.00000 0.00079 0.00078 -0.65168 D65 2.98398 0.00611 0.00000 0.00640 0.00638 2.99036 D66 -0.09108 0.00084 0.00000 0.00089 0.00090 -0.09018 D67 3.14159 0.00209 0.00000 0.00216 0.00215 -3.13944 D68 -0.97217 -0.00177 0.00000 -0.00150 -0.00150 -0.97367 D69 1.06181 0.00070 0.00000 0.00043 0.00044 1.06225 D70 -0.94746 -0.00296 0.00000 -0.00290 -0.00290 -0.95036 D71 1.15823 -0.00303 0.00000 -0.00297 -0.00297 1.15526 D72 -3.03781 -0.00274 0.00000 -0.00269 -0.00269 -3.04050 D73 -3.09879 0.00109 0.00000 0.00097 0.00097 -3.09782 D74 -0.99310 0.00102 0.00000 0.00090 0.00090 -0.99220 D75 1.09405 0.00131 0.00000 0.00118 0.00118 1.09523 D76 1.10168 0.00117 0.00000 0.00119 0.00119 1.10287 D77 -3.07582 0.00110 0.00000 0.00112 0.00112 -3.07470 D78 -0.98867 0.00139 0.00000 0.00140 0.00140 -0.98727 D79 3.13876 0.00081 0.00000 0.00084 0.00084 3.13960 D80 -0.00497 0.00143 0.00000 0.00148 0.00148 -0.00350 D81 -0.00641 0.00040 0.00000 0.00041 0.00041 -0.00600 D82 3.13303 0.00102 0.00000 0.00105 0.00105 3.13408 D83 -3.13742 -0.00099 0.00000 -0.00103 -0.00103 -3.13845 D84 0.00248 -0.00076 0.00000 -0.00079 -0.00079 0.00169 D85 0.00775 -0.00060 0.00000 -0.00062 -0.00062 0.00713 D86 -3.13554 -0.00037 0.00000 -0.00038 -0.00038 -3.13592 D87 0.00052 -0.00002 0.00000 -0.00002 -0.00002 0.00050 D88 3.14073 0.00024 0.00000 0.00025 0.00025 3.14098 D89 -3.13894 -0.00063 0.00000 -0.00065 -0.00065 -3.13959 D90 0.00127 -0.00037 0.00000 -0.00039 -0.00039 0.00088 D91 0.00416 -0.00017 0.00000 -0.00018 -0.00018 0.00398 D92 -3.13947 0.00013 0.00000 0.00014 0.00014 -3.13933 D93 -3.13606 -0.00043 0.00000 -0.00044 -0.00044 -3.13650 D94 0.00350 -0.00012 0.00000 -0.00012 -0.00012 0.00338 D95 -0.00284 -0.00003 0.00000 -0.00003 -0.00003 -0.00286 D96 3.13801 0.00026 0.00000 0.00027 0.00027 3.13828 D97 3.14079 -0.00034 0.00000 -0.00035 -0.00035 3.14044 D98 -0.00156 -0.00004 0.00000 -0.00005 -0.00005 -0.00160 D99 -0.00318 0.00042 0.00000 0.00043 0.00043 -0.00275 D100 3.14010 0.00020 0.00000 0.00020 0.00020 3.14030 D101 3.13916 0.00013 0.00000 0.00013 0.00013 3.13929 D102 -0.00075 -0.00010 0.00000 -0.00010 -0.00010 -0.00085 D103 2.67893 0.00645 0.00000 0.00672 0.00672 2.68565 D104 -0.45131 0.00508 0.00000 0.00531 0.00531 -0.44600 D105 -0.01280 0.00110 0.00000 0.00109 0.00109 -0.01171 D106 3.14015 -0.00026 0.00000 -0.00032 -0.00032 3.13983 D107 -2.66463 -0.00678 0.00000 -0.00702 -0.00702 -2.67165 D108 0.47115 -0.00567 0.00000 -0.00589 -0.00589 0.46526 D109 0.01394 -0.00111 0.00000 -0.00111 -0.00111 0.01283 D110 -3.13348 -0.00001 0.00000 0.00003 0.00003 -3.13345 D111 0.00359 -0.00082 0.00000 -0.00082 -0.00082 0.00277 D112 -3.13493 -0.00065 0.00000 -0.00066 -0.00066 -3.13559 D113 3.13377 0.00058 0.00000 0.00062 0.00062 3.13438 D114 -0.00476 0.00075 0.00000 0.00078 0.00077 -0.00398 D115 0.00480 0.00052 0.00000 0.00054 0.00054 0.00534 D116 -3.13966 0.00059 0.00000 0.00060 0.00060 -3.13906 D117 -3.13987 0.00035 0.00000 0.00038 0.00038 -3.13949 D118 -0.00114 0.00042 0.00000 0.00044 0.00044 -0.00071 D119 -0.00367 -0.00053 0.00000 -0.00056 -0.00056 -0.00423 D120 3.13804 -0.00023 0.00000 -0.00025 -0.00025 3.13779 D121 3.14079 -0.00060 0.00000 -0.00062 -0.00062 3.14017 D122 -0.00068 -0.00030 0.00000 -0.00031 -0.00031 -0.00099 D123 -0.00589 0.00085 0.00000 0.00087 0.00087 -0.00502 D124 3.14151 -0.00026 0.00000 -0.00027 -0.00027 3.14124 D125 3.13559 0.00055 0.00000 0.00056 0.00056 3.13615 D126 -0.00021 -0.00056 0.00000 -0.00058 -0.00058 -0.00078 D127 -2.87720 0.01823 0.00000 0.01076 0.01046 -2.86673 D128 0.25284 0.01699 0.00000 0.01126 0.01090 0.26375 D129 -0.00496 0.00160 0.00000 0.00155 0.00187 -0.00309 D130 3.12508 0.00036 0.00000 0.00205 0.00231 3.12739 D131 2.85775 0.03421 0.00000 0.02512 0.02563 2.88338 D132 -0.29104 0.02957 0.00000 0.02191 0.02246 -0.26857 D133 0.00420 -0.00696 0.00000 -0.00544 -0.00578 -0.00158 D134 3.13860 -0.01160 0.00000 -0.00866 -0.00895 3.12965 D135 0.00209 0.00432 0.00000 0.00311 0.00295 0.00505 D136 3.13850 0.00051 0.00000 0.00073 0.00062 3.13912 D137 -3.12777 0.00513 0.00000 0.00226 0.00219 -3.12558 D138 0.00864 0.00133 0.00000 -0.00012 -0.00015 0.00849 D139 0.00157 -0.00457 0.00000 -0.00371 -0.00379 -0.00222 D140 3.14013 -0.00250 0.00000 -0.00180 -0.00175 3.13837 D141 -3.13483 -0.00076 0.00000 -0.00131 -0.00144 -3.13627 D142 0.00373 0.00132 0.00000 0.00059 0.00059 0.00432 D143 -0.00230 -0.00082 0.00000 -0.00019 -0.00008 -0.00237 D144 3.14139 0.00462 0.00000 0.00365 0.00384 -3.13796 D145 -3.14085 -0.00290 0.00000 -0.00210 -0.00212 3.14022 D146 0.00283 0.00254 0.00000 0.00174 0.00180 0.00463 D147 -0.00062 0.00654 0.00000 0.00475 0.00497 0.00435 D148 -3.13509 0.01113 0.00000 0.00793 0.00810 -3.12699 D149 3.13888 0.00109 0.00000 0.00090 0.00105 3.13992 D150 0.00440 0.00568 0.00000 0.00408 0.00418 0.00858 D151 2.99380 0.00226 0.00000 0.00200 0.00199 2.99579 D152 -0.13756 0.00146 0.00000 0.00122 0.00121 -0.13634 D153 -0.00269 -0.00039 0.00000 -0.00034 -0.00034 -0.00304 D154 -3.13405 -0.00119 0.00000 -0.00112 -0.00112 -3.13517 D155 -2.99830 -0.00093 0.00000 -0.00121 -0.00122 -2.99952 D156 0.12851 -0.00073 0.00000 -0.00095 -0.00096 0.12755 D157 -0.00084 -0.00011 0.00000 -0.00013 -0.00013 -0.00096 D158 3.12597 0.00008 0.00000 0.00013 0.00014 3.12611 D159 0.00417 0.00053 0.00000 0.00047 0.00047 0.00464 D160 -3.13476 -0.00015 0.00000 -0.00017 -0.00017 -3.13493 D161 3.13551 0.00135 0.00000 0.00127 0.00127 3.13677 D162 -0.00342 0.00066 0.00000 0.00062 0.00062 -0.00280 D163 -0.00207 -0.00014 0.00000 -0.00013 -0.00013 -0.00220 D164 -3.13898 -0.00045 0.00000 -0.00043 -0.00043 -3.13941 D165 3.13685 0.00054 0.00000 0.00052 0.00052 3.13737 D166 -0.00006 0.00023 0.00000 0.00021 0.00021 0.00015 D167 -0.00143 -0.00036 0.00000 -0.00034 -0.00034 -0.00176 D168 -3.13604 -0.00029 0.00000 -0.00031 -0.00031 -3.13635 D169 3.13548 -0.00005 0.00000 -0.00003 -0.00003 3.13545 D170 0.00087 0.00002 0.00000 -0.00000 -0.00000 0.00086 D171 0.00290 0.00049 0.00000 0.00047 0.00047 0.00337 D172 -3.12391 0.00026 0.00000 0.00018 0.00018 -3.12374 D173 3.13752 0.00042 0.00000 0.00044 0.00044 3.13795 D174 0.01070 0.00019 0.00000 0.00015 0.00015 0.01085 Item Value Threshold Converged? Maximum Force 0.212882 0.000450 NO RMS Force 0.027787 0.000300 NO Maximum Displacement 0.949751 0.001800 NO RMS Displacement 0.158441 0.001200 NO Predicted change in Energy=-1.543948D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.600477 -0.146705 -0.131063 2 8 0 0.383688 -1.377860 -1.011342 3 6 0 1.607730 -0.568967 -1.274250 4 6 0 1.123269 0.552272 -0.356057 5 6 0 1.197714 1.942579 -0.955513 6 8 0 1.328566 2.189899 -2.133768 7 8 0 1.174713 2.881735 0.029118 8 6 0 1.425519 4.226928 -0.342293 9 6 0 1.361529 5.133344 0.890283 10 1 0 0.397140 5.008670 1.426600 11 1 0 2.180441 4.917424 1.606890 12 1 0 1.453297 6.198910 0.593627 13 1 0 2.403583 4.305233 -0.867947 14 1 0 0.631970 4.520215 -1.066495 15 1 0 1.708560 0.526122 0.585483 16 1 0 1.619393 -0.296401 -2.349461 17 6 0 2.882674 -1.250005 -0.850620 18 6 0 2.888232 -2.159632 0.159357 19 6 0 4.039789 -2.770808 0.534067 20 6 0 5.203155 -2.478120 -0.098492 21 6 0 5.208654 -1.568260 -1.103641 22 6 0 4.055103 -0.958555 -1.474229 23 1 0 4.073565 -0.220667 -2.291180 24 1 0 6.149838 -1.323546 -1.619356 25 1 0 6.138379 -2.974529 0.202613 26 1 0 4.031180 -3.505273 1.353918 27 1 0 1.952316 -2.404335 0.681421 28 6 0 -1.786383 0.649622 -1.290853 29 6 0 -1.536602 0.506507 -2.619501 30 6 0 -2.537438 0.566573 -3.531664 31 6 0 -3.813161 0.775878 -3.122013 32 6 0 -4.077767 0.930013 -1.800950 33 6 0 -3.068952 0.869423 -0.897341 34 1 0 -3.296706 0.996159 0.168983 35 1 0 -5.110852 1.103637 -1.464143 36 1 0 -4.629485 0.823031 -3.858917 37 1 0 -2.314030 0.442544 -4.601458 38 1 0 -0.507336 0.330188 -2.955730 39 6 0 -1.468847 -1.710179 0.488657 40 6 0 -1.212015 -2.977301 0.027709 41 6 0 -2.065580 -4.006079 0.270062 42 6 0 -3.202350 -3.801950 0.973294 43 6 0 -3.479266 -2.562713 1.435169 44 6 0 -2.622311 -1.539948 1.195744 45 1 0 -2.869034 -0.546667 1.596740 46 1 0 -4.400506 -2.386905 2.011693 47 1 0 -3.894263 -4.636228 1.166064 48 1 0 -1.831506 -5.010411 -0.115796 49 1 0 -0.313561 -3.172505 -0.554313 50 6 0 -0.602646 0.488097 1.615141 51 6 0 0.039007 -0.199728 2.595508 52 6 0 0.188196 0.334160 3.833207 53 6 0 -0.309810 1.566018 4.107564 54 6 0 -0.954203 2.259531 3.137135 55 6 0 -1.096129 1.721805 1.899655 56 1 0 -1.604902 2.298412 1.115399 57 1 0 -1.356446 3.261812 3.351659 58 1 0 -0.187746 2.001368 5.110743 59 1 0 0.715852 -0.232199 4.615714 60 1 0 0.449615 -1.196710 2.380311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1407096 0.1194558 0.1029776 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3674.4579592620 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 3.37D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997751 -0.017641 0.030348 0.057097 Ang= -7.69 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.25312730 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.017177860 0.049085393 0.048808647 2 8 0.033998925 -0.016938496 0.006937592 3 6 -0.033013412 -0.011749788 -0.016002140 4 6 0.051838500 -0.010349156 0.001325716 5 6 0.007241465 0.019134093 0.003228294 6 8 0.001312713 -0.006147623 -0.003746463 7 8 -0.005575835 0.008175072 0.007667841 8 6 0.009650202 -0.023885864 -0.011452337 9 6 -0.000150631 0.006551998 -0.002609664 10 1 0.007479604 -0.001664670 0.006442680 11 1 -0.004367476 -0.007821386 -0.000772142 12 1 -0.006633969 0.002651453 0.006344495 13 1 -0.008711249 0.001809319 -0.005969118 14 1 0.007331875 0.007566891 0.002807256 15 1 -0.005669986 -0.011212932 -0.005536869 16 1 0.002232992 0.010809308 -0.003108600 17 6 -0.017523206 -0.030991094 -0.022767521 18 6 -0.042844236 0.011971845 -0.024425700 19 6 -0.025269776 0.042020061 0.006157919 20 6 0.017455123 0.036021201 0.033105148 21 6 0.043551774 -0.007195229 0.023883805 22 6 0.027465360 -0.042506628 -0.005441749 23 1 -0.005123801 0.005590962 0.000701618 24 1 -0.006992921 0.000794169 -0.004174472 25 1 -0.002901405 -0.005705703 -0.005054792 26 1 0.003716409 -0.007081174 -0.001293664 27 1 0.006324433 -0.003463180 0.004878177 28 6 0.004082194 0.043241211 0.012501411 29 6 0.039551311 0.004654196 0.042166275 30 6 0.013405076 -0.038080199 0.027887311 31 6 -0.023160674 -0.045024957 -0.004448801 32 6 -0.029138965 -0.007762187 -0.040056911 33 6 -0.011716698 0.036668799 -0.040379139 34 1 -0.000635290 -0.006666052 0.005665990 35 1 0.005922706 0.001955429 0.005716650 36 1 0.003029705 0.007720010 0.001391073 37 1 -0.000960264 0.006530927 -0.005121026 38 1 -0.007080540 -0.002121221 -0.004178977 39 6 0.014341662 -0.029275780 -0.005682218 40 6 0.023661641 -0.001497228 0.037225121 41 6 -0.014950094 0.004942675 0.045777212 42 6 -0.053857271 0.006918499 0.009270889 43 6 -0.029950853 0.007223143 -0.044522881 44 6 0.015298501 0.001866549 -0.046588890 45 1 -0.004347269 0.000728597 0.007188598 46 1 0.005388554 -0.000827128 0.005521225 47 1 0.007559768 -0.001464167 -0.001492496 48 1 0.003744221 0.000085609 -0.007194496 49 1 -0.005367216 -0.000124654 -0.006153983 50 6 -0.001460628 -0.041529202 -0.002378527 51 6 -0.013444247 0.012637655 0.047893646 52 6 -0.002549378 0.046825276 0.015705643 53 6 0.011324208 0.036157530 -0.034555738 54 6 0.012719972 -0.009880770 -0.049177422 55 6 0.003592455 -0.043738912 -0.016457476 56 1 0.000736304 0.006924923 0.000678873 57 1 -0.002562820 0.001760289 0.007305031 58 1 -0.001841781 -0.005800531 0.005230244 59 1 0.000084557 -0.007945585 -0.001862078 60 1 0.000937540 -0.000571586 -0.006808088 ------------------------------------------------------------------- Cartesian Forces: Max 0.053857271 RMS 0.020164636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049388388 RMS 0.012753278 Search for a local minimum. Step number 2 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.99D-02 DEPred=-1.54D-01 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0060D+00 Trust test= 6.47D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22720993 RMS(Int)= 0.01347077 Iteration 2 RMS(Cart)= 0.09756342 RMS(Int)= 0.00259068 Iteration 3 RMS(Cart)= 0.00483107 RMS(Int)= 0.00123015 Iteration 4 RMS(Cart)= 0.00001021 RMS(Int)= 0.00123015 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41158 -0.00188 0.02263 0.00000 0.02440 3.43598 R2 3.54065 0.02977 0.07932 0.00000 0.08112 3.62176 R3 3.47711 -0.00047 -0.00512 0.00000 -0.00512 3.47198 R4 3.57681 0.02968 0.20200 0.00000 0.20200 3.77881 R5 3.51113 0.02041 0.04253 0.00000 0.04253 3.55366 R6 2.81671 -0.01516 -0.04749 0.00000 -0.04938 2.76733 R7 2.88761 -0.00034 -0.02886 0.00000 -0.03142 2.85618 R8 2.09624 -0.01014 -0.01522 0.00000 -0.01522 2.08102 R9 2.84638 0.00243 0.00528 0.00000 0.00528 2.85166 R10 2.86457 0.00036 0.00171 0.00000 0.00171 2.86628 R11 2.09559 -0.01173 -0.01866 0.00000 -0.01866 2.07693 R12 2.28850 0.00447 0.00270 0.00000 0.00270 2.29120 R13 2.57172 -0.00523 -0.00677 0.00000 -0.00677 2.56495 R14 2.67941 0.01245 0.01568 0.00000 0.01568 2.69509 R15 2.89377 -0.00874 -0.01397 0.00000 -0.01397 2.87980 R16 2.10351 -0.01066 -0.01581 0.00000 -0.01581 2.08770 R17 2.10448 -0.00987 -0.01448 0.00000 -0.01448 2.09000 R18 2.09855 -0.00997 -0.01504 0.00000 -0.01504 2.08351 R19 2.09646 -0.00883 -0.01324 0.00000 -0.01324 2.08322 R20 2.09739 -0.00927 -0.01405 0.00000 -0.01405 2.08334 R21 2.56857 0.04341 0.05681 0.00000 0.05681 2.62538 R22 2.56921 0.04276 0.05514 0.00000 0.05514 2.62435 R23 2.56337 0.04212 0.05419 0.00000 0.05419 2.61756 R24 2.07730 -0.00837 -0.01206 0.00000 -0.01206 2.06524 R25 2.56280 0.04334 0.05529 0.00000 0.05529 2.61810 R26 2.08013 -0.00808 -0.01155 0.00000 -0.01155 2.06858 R27 2.56209 0.04326 0.05537 0.00000 0.05537 2.61747 R28 2.08019 -0.00815 -0.01161 0.00000 -0.01161 2.06857 R29 2.56318 0.04216 0.05405 0.00000 0.05405 2.61723 R30 2.08014 -0.00817 -0.01165 0.00000 -0.01165 2.06849 R31 2.08061 -0.00749 -0.01060 0.00000 -0.01060 2.07001 R32 2.56904 0.04821 0.06179 0.00000 0.06181 2.63085 R33 2.56902 0.04939 0.06240 0.00000 0.06242 2.63144 R34 2.56148 0.04117 0.05262 0.00000 0.05262 2.61410 R35 2.07313 -0.00804 -0.01088 0.00000 -0.01088 2.06225 R36 2.56272 0.04242 0.05506 0.00000 0.05503 2.61775 R37 2.07849 -0.00831 -0.01189 0.00000 -0.01189 2.06659 R38 2.56264 0.04285 0.05547 0.00000 0.05544 2.61808 R39 2.08010 -0.00835 -0.01195 0.00000 -0.01195 2.06815 R40 2.56188 0.04042 0.05165 0.00000 0.05165 2.61352 R41 2.07943 -0.00840 -0.01207 0.00000 -0.01207 2.06735 R42 2.07438 -0.00842 -0.01001 0.00000 -0.01001 2.06437 R43 2.59384 0.04274 0.11460 0.00000 0.11484 2.70868 R44 2.57685 0.04889 0.07748 0.00000 0.07781 2.65465 R45 2.56731 0.04213 0.06506 0.00000 0.06498 2.63229 R46 2.05631 -0.00808 -0.04734 0.00000 -0.04734 2.00897 R47 2.55529 0.04463 0.04136 0.00000 0.04103 2.59632 R48 2.08072 -0.00806 -0.01110 0.00000 -0.01110 2.06963 R49 2.55338 0.04419 0.03529 0.00000 0.03503 2.58842 R50 2.08035 -0.00782 -0.00992 0.00000 -0.00992 2.07043 R51 2.56178 0.04167 0.05046 0.00000 0.05055 2.61233 R52 2.08039 -0.00771 -0.01078 0.00000 -0.01078 2.06961 R53 2.07722 -0.00827 -0.00932 0.00000 -0.00932 2.06790 R54 2.56748 0.04429 0.05687 0.00000 0.05689 2.62437 R55 2.56788 0.04773 0.06266 0.00000 0.06268 2.63056 R56 2.56279 0.04136 0.05314 0.00000 0.05314 2.61592 R57 2.07774 -0.00676 -0.00959 0.00000 -0.00959 2.06815 R58 2.56388 0.04350 0.05570 0.00000 0.05568 2.61955 R59 2.07999 -0.00814 -0.01151 0.00000 -0.01151 2.06847 R60 2.56191 0.04109 0.05207 0.00000 0.05205 2.61396 R61 2.07938 -0.00802 -0.01134 0.00000 -0.01134 2.06804 R62 2.56380 0.04416 0.05690 0.00000 0.05691 2.62071 R63 2.08075 -0.00793 -0.01099 0.00000 -0.01099 2.06976 R64 2.07559 -0.00677 -0.00935 0.00000 -0.00935 2.06624 A1 1.26015 -0.00130 -0.04338 0.00000 -0.04526 1.21488 A2 1.91681 -0.00690 -0.03070 0.00000 -0.03062 1.88619 A3 1.41662 0.01966 0.16957 0.00000 0.16546 1.58209 A4 2.33490 0.01781 0.05233 0.00000 0.05223 2.38713 A5 1.93457 -0.01118 -0.04508 0.00000 -0.04623 1.88834 A6 2.44894 0.02408 0.13763 0.00000 0.13826 2.58721 A7 1.55727 0.00921 0.04545 0.00000 0.04810 1.60537 A8 1.84229 -0.01137 -0.07053 0.00000 -0.07264 1.76965 A9 2.03060 -0.01127 -0.02323 0.00000 -0.02568 2.00492 A10 1.54476 0.00108 -0.04521 0.00000 -0.04762 1.49714 A11 1.73513 0.00367 0.04114 0.00000 0.04339 1.77851 A12 1.60266 0.01231 -0.00232 0.00000 -0.00435 1.59831 A13 1.88909 -0.00137 -0.00302 0.00000 -0.00240 1.88669 A14 1.98245 -0.00586 0.00639 0.00000 0.00689 1.98934 A15 1.98829 -0.00549 -0.01235 0.00000 -0.01206 1.97623 A16 2.01654 0.00161 0.01578 0.00000 0.01645 2.03299 A17 1.95499 0.00008 -0.00446 0.00000 -0.00483 1.95016 A18 1.66102 -0.01333 0.01108 0.00000 0.01199 1.67300 A19 2.02065 0.01211 0.01530 0.00000 0.01484 2.03549 A20 1.95500 -0.00311 -0.01726 0.00000 -0.01731 1.93768 A21 2.00402 0.00166 -0.02520 0.00000 -0.02486 1.97916 A22 1.90239 0.00753 0.01729 0.00000 0.01654 1.91892 A23 1.90865 -0.00519 -0.00058 0.00000 -0.00020 1.90846 A24 2.18630 0.00127 0.00178 0.00000 0.00176 2.18806 A25 1.92409 0.00809 0.01425 0.00000 0.01422 1.93831 A26 2.17102 -0.00906 -0.01538 0.00000 -0.01541 2.15562 A27 2.05128 -0.00590 -0.00979 0.00000 -0.00979 2.04149 A28 1.92126 -0.00874 -0.01444 0.00000 -0.01444 1.90683 A29 1.92396 0.00110 0.00132 0.00000 0.00126 1.92522 A30 1.86937 0.00611 0.01194 0.00000 0.01197 1.88134 A31 1.95539 0.00147 0.00144 0.00000 0.00141 1.95680 A32 1.91534 0.00234 0.00362 0.00000 0.00367 1.91902 A33 1.87600 -0.00183 -0.00300 0.00000 -0.00302 1.87299 A34 1.93753 -0.00056 -0.00091 0.00000 -0.00091 1.93661 A35 1.95398 -0.00104 -0.00170 0.00000 -0.00170 1.95228 A36 1.92803 -0.00279 -0.00531 0.00000 -0.00532 1.92271 A37 1.88307 0.00077 0.00130 0.00000 0.00130 1.88437 A38 1.88459 0.00160 0.00292 0.00000 0.00291 1.88751 A39 1.87389 0.00227 0.00418 0.00000 0.00417 1.87806 A40 2.11184 0.00317 0.00717 0.00000 0.00717 2.11901 A41 2.09902 -0.00348 -0.00674 0.00000 -0.00674 2.09228 A42 2.07232 0.00031 -0.00043 0.00000 -0.00043 2.07189 A43 2.10628 -0.00046 -0.00038 0.00000 -0.00038 2.10590 A44 2.09253 -0.00133 -0.00152 0.00000 -0.00152 2.09101 A45 2.08437 0.00178 0.00190 0.00000 0.00189 2.08627 A46 2.09688 0.00040 0.00066 0.00000 0.00066 2.09755 A47 2.09409 -0.00076 -0.00137 0.00000 -0.00137 2.09272 A48 2.09221 0.00036 0.00071 0.00000 0.00071 2.09292 A49 2.08760 -0.00034 -0.00056 0.00000 -0.00056 2.08704 A50 2.09890 0.00009 0.00011 0.00000 0.00011 2.09901 A51 2.09668 0.00025 0.00045 0.00000 0.00045 2.09713 A52 2.09528 0.00006 0.00029 0.00000 0.00029 2.09557 A53 2.09439 0.00043 0.00071 0.00000 0.00071 2.09510 A54 2.09351 -0.00049 -0.00100 0.00000 -0.00100 2.09251 A55 2.10798 0.00004 0.00042 0.00000 0.00042 2.10840 A56 2.09263 -0.00129 -0.00248 0.00000 -0.00248 2.09015 A57 2.08257 0.00126 0.00206 0.00000 0.00206 2.08463 A58 2.03985 -0.00257 0.00160 0.00000 0.00155 2.04140 A59 2.08930 0.00574 0.00078 0.00000 0.00072 2.09002 A60 2.06378 -0.00071 0.00244 0.00000 0.00245 2.06624 A61 2.11456 -0.00162 -0.00431 0.00000 -0.00428 2.11028 A62 2.08155 0.00263 0.00576 0.00000 0.00575 2.08729 A63 2.08704 -0.00100 -0.00143 0.00000 -0.00145 2.08559 A64 2.09225 0.00153 0.00198 0.00000 0.00196 2.09422 A65 2.09389 -0.00157 -0.00246 0.00000 -0.00245 2.09144 A66 2.09704 0.00004 0.00048 0.00000 0.00048 2.09752 A67 2.08905 0.00091 0.00201 0.00000 0.00197 2.09103 A68 2.09674 -0.00034 -0.00081 0.00000 -0.00079 2.09595 A69 2.09739 -0.00056 -0.00121 0.00000 -0.00119 2.09621 A70 2.09328 0.00079 0.00077 0.00000 0.00075 2.09403 A71 2.09359 0.00062 0.00156 0.00000 0.00157 2.09516 A72 2.09632 -0.00141 -0.00233 0.00000 -0.00232 2.09399 A73 2.11336 -0.00090 -0.00287 0.00000 -0.00285 2.11052 A74 2.08931 0.00217 0.00375 0.00000 0.00374 2.09305 A75 2.08050 -0.00126 -0.00087 0.00000 -0.00089 2.07961 A76 2.17335 0.01323 0.28947 0.00000 0.28881 2.46216 A77 2.04287 -0.00679 -0.20188 0.00000 -0.20128 1.84160 A78 2.03494 -0.00537 -0.08352 0.00000 -0.08113 1.95382 A79 2.11952 0.00179 0.01794 0.00000 0.01776 2.13728 A80 2.09407 -0.00031 0.04231 0.00000 0.04239 2.13647 A81 2.06954 -0.00147 -0.06024 0.00000 -0.06015 2.00940 A82 2.10209 0.00267 0.02510 0.00000 0.02432 2.12640 A83 2.08822 -0.00217 -0.01280 0.00000 -0.01241 2.07581 A84 2.09285 -0.00049 -0.01233 0.00000 -0.01194 2.08092 A85 2.08118 -0.00230 -0.01954 0.00000 -0.02053 2.06066 A86 2.10023 0.00153 0.01201 0.00000 0.01249 2.11272 A87 2.10177 0.00077 0.00754 0.00000 0.00803 2.10980 A88 2.09673 -0.00150 -0.00047 0.00000 -0.00105 2.09567 A89 2.09090 0.00166 0.00107 0.00000 0.00132 2.09222 A90 2.09554 -0.00017 -0.00062 0.00000 -0.00034 2.09520 A91 2.13190 0.00471 0.06047 0.00000 0.06050 2.19240 A92 2.08499 -0.00065 -0.02945 0.00000 -0.02946 2.05553 A93 2.06625 -0.00407 -0.03107 0.00000 -0.03110 2.03514 A94 2.09975 -0.00724 -0.01130 0.00000 -0.01133 2.08842 A95 2.10295 0.01008 0.01793 0.00000 0.01791 2.12086 A96 2.07152 -0.00272 -0.00622 0.00000 -0.00618 2.06533 A97 2.10737 0.00062 0.00172 0.00000 0.00173 2.10910 A98 2.08771 0.00072 0.00120 0.00000 0.00120 2.08891 A99 2.08807 -0.00133 -0.00291 0.00000 -0.00292 2.08515 A100 2.09625 0.00161 0.00292 0.00000 0.00289 2.09914 A101 2.09324 -0.00141 -0.00250 0.00000 -0.00249 2.09075 A102 2.09369 -0.00019 -0.00041 0.00000 -0.00040 2.09329 A103 2.08769 -0.00022 -0.00085 0.00000 -0.00089 2.08681 A104 2.09770 0.00005 0.00040 0.00000 0.00042 2.09813 A105 2.09778 0.00017 0.00045 0.00000 0.00047 2.09824 A106 2.09425 -0.00023 -0.00089 0.00000 -0.00090 2.09335 A107 2.09420 0.00021 0.00024 0.00000 0.00024 2.09444 A108 2.09471 0.00002 0.00065 0.00000 0.00066 2.09537 A109 2.10927 0.00094 0.00332 0.00000 0.00335 2.11262 A110 2.08902 0.00121 0.00186 0.00000 0.00184 2.09087 A111 2.08480 -0.00215 -0.00517 0.00000 -0.00519 2.07961 D1 -0.14726 0.00410 0.01899 0.00000 0.01832 -0.12894 D2 1.70889 -0.00684 -0.03619 0.00000 -0.03588 1.67301 D3 -2.76889 -0.01189 -0.05208 0.00000 -0.05739 -2.82627 D4 -1.38458 0.00336 0.03147 0.00000 0.03352 -1.35106 D5 0.14225 -0.00498 -0.02021 0.00000 -0.01940 0.12285 D6 2.25028 -0.00647 -0.03709 0.00000 -0.03539 2.21489 D7 -1.82826 -0.00616 -0.04018 0.00000 -0.03863 -1.86688 D8 -1.69044 0.00041 0.01790 0.00000 0.01436 -1.67608 D9 0.41759 -0.00109 0.00102 0.00000 -0.00164 0.41596 D10 2.62224 -0.00077 -0.00208 0.00000 -0.00487 2.61737 D11 1.01926 0.00000 0.05990 0.00000 0.05870 1.07796 D12 3.12729 -0.00149 0.04302 0.00000 0.04271 -3.11319 D13 -0.95125 -0.00118 0.03993 0.00000 0.03948 -0.91177 D14 2.53295 0.01083 0.03177 0.00000 0.03168 2.56463 D15 -1.64220 0.00934 0.01489 0.00000 0.01569 -1.62651 D16 0.56245 0.00965 0.01180 0.00000 0.01245 0.57490 D17 -0.29937 0.00505 0.06371 0.00000 0.06054 -0.23883 D18 2.39120 0.01056 0.07560 0.00000 0.07243 2.46364 D19 1.05941 -0.00176 -0.00826 0.00000 -0.00976 1.04965 D20 -2.53320 0.00375 0.00363 0.00000 0.00214 -2.53107 D21 -1.80103 -0.01080 -0.09045 0.00000 -0.08655 -1.88758 D22 0.88955 -0.00529 -0.07856 0.00000 -0.07465 0.81489 D23 2.80345 -0.00229 0.00992 0.00000 0.01068 2.81413 D24 -0.78916 0.00322 0.02180 0.00000 0.02257 -0.76659 D25 -0.11993 0.00456 0.00260 0.00000 0.00785 -0.11208 D26 -2.98243 0.00107 -0.00060 0.00000 0.00905 -2.97338 D27 -0.95422 0.00383 -0.02160 0.00000 -0.02931 -0.98353 D28 2.46647 0.00034 -0.02480 0.00000 -0.02812 2.43835 D29 1.76922 0.00296 0.02040 0.00000 0.01387 1.78309 D30 -1.09328 -0.00054 0.01720 0.00000 0.01507 -1.07821 D31 -2.47242 -0.00976 -0.02873 0.00000 -0.02853 -2.50095 D32 0.94827 -0.01325 -0.03193 0.00000 -0.02734 0.92093 D33 -0.27439 -0.00988 -0.07475 0.00000 -0.07532 -0.34971 D34 2.72185 -0.00916 -0.07205 0.00000 -0.07262 2.64923 D35 -1.39362 -0.00929 -0.03493 0.00000 -0.03502 -1.42864 D36 1.60262 -0.00856 -0.03224 0.00000 -0.03232 1.57029 D37 2.91773 0.00067 -0.00373 0.00000 -0.00267 2.91506 D38 -0.36923 0.00140 -0.00103 0.00000 0.00003 -0.36919 D39 1.05640 0.01424 0.10309 0.00000 0.10268 1.15908 D40 -2.23055 0.01497 0.10578 0.00000 0.10538 -2.12517 D41 0.17224 -0.00333 -0.01877 0.00000 -0.01875 0.15349 D42 -1.85152 -0.00189 -0.00404 0.00000 -0.00375 -1.85528 D43 2.24892 0.00321 -0.00046 0.00000 -0.00050 2.24842 D44 -0.16432 0.00496 0.02164 0.00000 0.02116 -0.14316 D45 -2.28535 -0.00187 0.00682 0.00000 0.00660 -2.27875 D46 1.85006 -0.00209 0.01199 0.00000 0.01193 1.86199 D47 1.77117 0.00832 0.01457 0.00000 0.01405 1.78523 D48 -0.34986 0.00149 -0.00024 0.00000 -0.00050 -0.35036 D49 -2.49763 0.00127 0.00493 0.00000 0.00483 -2.49281 D50 -2.21188 0.00439 0.01121 0.00000 0.01096 -2.20093 D51 1.95027 -0.00244 -0.00360 0.00000 -0.00360 1.94667 D52 -0.19750 -0.00266 0.00157 0.00000 0.00173 -0.19577 D53 -0.47954 -0.00624 -0.00408 0.00000 -0.00327 -0.48282 D54 2.66612 -0.00590 -0.00322 0.00000 -0.00242 2.66371 D55 1.34098 0.00650 0.00581 0.00000 0.00510 1.34608 D56 -1.79654 0.00684 0.00667 0.00000 0.00595 -1.79059 D57 -2.62653 0.00002 -0.00145 0.00000 -0.00155 -2.62807 D58 0.51914 0.00036 -0.00060 0.00000 -0.00069 0.51845 D59 -1.62710 0.00580 0.00006 0.00000 -0.00017 -1.62727 D60 1.57620 0.00099 -0.01022 0.00000 -0.01051 1.56570 D61 0.28379 -0.00229 0.00765 0.00000 0.00800 0.29179 D62 -2.79609 -0.00710 -0.00263 0.00000 -0.00234 -2.79843 D63 2.42821 0.00476 0.01184 0.00000 0.01180 2.44001 D64 -0.65168 -0.00004 0.00155 0.00000 0.00147 -0.65021 D65 2.99036 0.00605 0.01277 0.00000 0.01269 3.00305 D66 -0.09018 0.00086 0.00180 0.00000 0.00188 -0.08830 D67 -3.13944 0.00198 0.00430 0.00000 0.00425 -3.13519 D68 -0.97367 -0.00145 -0.00300 0.00000 -0.00300 -0.97667 D69 1.06225 0.00042 0.00087 0.00000 0.00093 1.06317 D70 -0.95036 -0.00270 -0.00580 0.00000 -0.00578 -0.95614 D71 1.15526 -0.00282 -0.00593 0.00000 -0.00592 1.14934 D72 -3.04050 -0.00252 -0.00537 0.00000 -0.00536 -3.04585 D73 -3.09782 0.00115 0.00194 0.00000 0.00193 -3.09588 D74 -0.99220 0.00104 0.00180 0.00000 0.00179 -0.99041 D75 1.09523 0.00134 0.00237 0.00000 0.00236 1.09759 D76 1.10287 0.00094 0.00237 0.00000 0.00237 1.10524 D77 -3.07470 0.00083 0.00224 0.00000 0.00223 -3.07247 D78 -0.98727 0.00113 0.00280 0.00000 0.00279 -0.98448 D79 3.13960 0.00077 0.00167 0.00000 0.00168 3.14128 D80 -0.00350 0.00137 0.00295 0.00000 0.00295 -0.00055 D81 -0.00600 0.00042 0.00082 0.00000 0.00082 -0.00519 D82 3.13408 0.00102 0.00210 0.00000 0.00209 3.13617 D83 -3.13845 -0.00094 -0.00205 0.00000 -0.00205 -3.14050 D84 0.00169 -0.00072 -0.00158 0.00000 -0.00158 0.00011 D85 0.00713 -0.00061 -0.00124 0.00000 -0.00124 0.00589 D86 -3.13592 -0.00039 -0.00076 0.00000 -0.00076 -3.13669 D87 0.00050 -0.00003 -0.00003 0.00000 -0.00003 0.00047 D88 3.14098 0.00021 0.00050 0.00000 0.00050 3.14147 D89 -3.13959 -0.00063 -0.00130 0.00000 -0.00130 -3.14089 D90 0.00088 -0.00038 -0.00077 0.00000 -0.00077 0.00011 D91 0.00398 -0.00017 -0.00036 0.00000 -0.00036 0.00362 D92 -3.13933 0.00013 0.00028 0.00000 0.00028 -3.13905 D93 -3.13650 -0.00042 -0.00088 0.00000 -0.00088 -3.13738 D94 0.00338 -0.00012 -0.00025 0.00000 -0.00025 0.00314 D95 -0.00286 -0.00002 -0.00006 0.00000 -0.00006 -0.00292 D96 3.13828 0.00026 0.00054 0.00000 0.00054 3.13882 D97 3.14044 -0.00032 -0.00069 0.00000 -0.00069 3.13975 D98 -0.00160 -0.00004 -0.00009 0.00000 -0.00009 -0.00169 D99 -0.00275 0.00042 0.00087 0.00000 0.00087 -0.00188 D100 3.14030 0.00019 0.00040 0.00000 0.00040 3.14070 D101 3.13929 0.00014 0.00027 0.00000 0.00027 3.13956 D102 -0.00085 -0.00008 -0.00020 0.00000 -0.00020 -0.00105 D103 2.68565 0.00770 0.01345 0.00000 0.01345 2.69910 D104 -0.44600 0.00637 0.01062 0.00000 0.01062 -0.43537 D105 -0.01171 0.00054 0.00218 0.00000 0.00218 -0.00953 D106 3.13983 -0.00079 -0.00064 0.00000 -0.00065 3.13918 D107 -2.67165 -0.00594 -0.01404 0.00000 -0.01404 -2.68569 D108 0.46526 -0.00471 -0.01177 0.00000 -0.01177 0.45349 D109 0.01283 -0.00080 -0.00222 0.00000 -0.00222 0.01061 D110 -3.13345 0.00043 0.00005 0.00000 0.00005 -3.13340 D111 0.00277 -0.00040 -0.00165 0.00000 -0.00164 0.00113 D112 -3.13559 -0.00048 -0.00133 0.00000 -0.00132 -3.13692 D113 3.13438 0.00096 0.00123 0.00000 0.00123 3.13561 D114 -0.00398 0.00088 0.00155 0.00000 0.00154 -0.00244 D115 0.00534 0.00051 0.00108 0.00000 0.00108 0.00642 D116 -3.13906 0.00040 0.00120 0.00000 0.00120 -3.13786 D117 -3.13949 0.00059 0.00076 0.00000 0.00076 -3.13874 D118 -0.00071 0.00048 0.00088 0.00000 0.00087 0.00017 D119 -0.00423 -0.00076 -0.00112 0.00000 -0.00112 -0.00535 D120 3.13779 -0.00040 -0.00051 0.00000 -0.00050 3.13728 D121 3.14017 -0.00065 -0.00124 0.00000 -0.00124 3.13893 D122 -0.00099 -0.00029 -0.00063 0.00000 -0.00062 -0.00162 D123 -0.00502 0.00092 0.00174 0.00000 0.00173 -0.00329 D124 3.14124 -0.00032 -0.00054 0.00000 -0.00053 3.14070 D125 3.13615 0.00055 0.00112 0.00000 0.00112 3.13727 D126 -0.00078 -0.00069 -0.00115 0.00000 -0.00115 -0.00193 D127 -2.86673 -0.00331 0.02093 0.00000 0.01909 -2.84764 D128 0.26375 -0.00263 0.02181 0.00000 0.01963 0.28337 D129 -0.00309 -0.00005 0.00374 0.00000 0.00556 0.00247 D130 3.12739 0.00062 0.00462 0.00000 0.00609 3.13348 D131 2.88338 0.00582 0.05126 0.00000 0.05447 2.93785 D132 -0.26857 0.00438 0.04493 0.00000 0.04841 -0.22016 D133 -0.00158 -0.00047 -0.01157 0.00000 -0.01364 -0.01522 D134 3.12965 -0.00191 -0.01790 0.00000 -0.01970 3.10995 D135 0.00505 0.00072 0.00591 0.00000 0.00492 0.00997 D136 3.13912 0.00044 0.00124 0.00000 0.00059 3.13971 D137 -3.12558 0.00005 0.00437 0.00000 0.00383 -3.12176 D138 0.00849 -0.00023 -0.00030 0.00000 -0.00051 0.00798 D139 -0.00222 -0.00085 -0.00757 0.00000 -0.00807 -0.01029 D140 3.13837 -0.00040 -0.00350 0.00000 -0.00318 3.13519 D141 -3.13627 -0.00057 -0.00288 0.00000 -0.00372 -3.14000 D142 0.00432 -0.00012 0.00118 0.00000 0.00117 0.00549 D143 -0.00237 0.00035 -0.00015 0.00000 0.00059 -0.00179 D144 -3.13796 0.00080 0.00767 0.00000 0.00885 -3.12911 D145 3.14022 -0.00010 -0.00423 0.00000 -0.00430 3.13592 D146 0.00463 0.00036 0.00359 0.00000 0.00397 0.00860 D147 0.00435 0.00033 0.00993 0.00000 0.01127 0.01562 D148 -3.12699 0.00174 0.01620 0.00000 0.01727 -3.10972 D149 3.13992 -0.00012 0.00209 0.00000 0.00300 -3.14026 D150 0.00858 0.00129 0.00836 0.00000 0.00900 0.01758 D151 2.99579 0.00180 0.00398 0.00000 0.00396 2.99974 D152 -0.13634 0.00095 0.00243 0.00000 0.00240 -0.13395 D153 -0.00304 0.00002 -0.00068 0.00000 -0.00067 -0.00371 D154 -3.13517 -0.00084 -0.00224 0.00000 -0.00223 -3.13740 D155 -2.99952 -0.00079 -0.00244 0.00000 -0.00246 -3.00198 D156 0.12755 -0.00056 -0.00191 0.00000 -0.00193 0.12562 D157 -0.00096 -0.00047 -0.00025 0.00000 -0.00025 -0.00122 D158 3.12611 -0.00024 0.00027 0.00000 0.00028 3.12638 D159 0.00464 0.00032 0.00095 0.00000 0.00094 0.00558 D160 -3.13493 -0.00026 -0.00034 0.00000 -0.00034 -3.13526 D161 3.13677 0.00119 0.00253 0.00000 0.00252 3.13929 D162 -0.00280 0.00061 0.00124 0.00000 0.00124 -0.00156 D163 -0.00220 -0.00020 -0.00025 0.00000 -0.00025 -0.00244 D164 -3.13941 -0.00038 -0.00086 0.00000 -0.00086 -3.14027 D165 3.13737 0.00037 0.00103 0.00000 0.00103 3.13840 D166 0.00015 0.00019 0.00042 0.00000 0.00042 0.00057 D167 -0.00176 -0.00024 -0.00067 0.00000 -0.00067 -0.00243 D168 -3.13635 -0.00015 -0.00062 0.00000 -0.00062 -3.13697 D169 3.13545 -0.00006 -0.00006 0.00000 -0.00006 3.13539 D170 0.00086 0.00003 -0.00001 0.00000 -0.00001 0.00086 D171 0.00337 0.00058 0.00093 0.00000 0.00093 0.00430 D172 -3.12374 0.00032 0.00035 0.00000 0.00034 -3.12339 D173 3.13795 0.00049 0.00088 0.00000 0.00088 3.13883 D174 0.01085 0.00023 0.00029 0.00000 0.00029 0.01114 Item Value Threshold Converged? Maximum Force 0.049388 0.000450 NO RMS Force 0.012753 0.000300 NO Maximum Displacement 2.007340 0.001800 NO RMS Displacement 0.315106 0.001200 NO Predicted change in Energy=-1.293678D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.491828 -0.216011 -0.206896 2 8 0 0.603652 -1.333151 -1.133135 3 6 0 1.848547 -0.563510 -1.181880 4 6 0 1.300091 0.463753 -0.218377 5 6 0 1.482006 1.892669 -0.693456 6 8 0 1.737622 2.226997 -1.830525 7 8 0 1.384717 2.766509 0.340585 8 6 0 1.707814 4.128758 0.068773 9 6 0 1.548900 4.947079 1.344484 10 1 0 0.540062 4.820759 1.770976 11 1 0 2.282363 4.654594 2.113737 12 1 0 1.699484 6.017986 1.130249 13 1 0 2.727351 4.204816 -0.349864 14 1 0 1.006477 4.494703 -0.704147 15 1 0 1.773336 0.344428 0.766379 16 1 0 1.971748 -0.176665 -2.205538 17 6 0 3.063649 -1.333065 -0.725276 18 6 0 2.960145 -2.373475 0.189583 19 6 0 4.085865 -3.069762 0.597735 20 6 0 5.332694 -2.733761 0.095781 21 6 0 5.446531 -1.694753 -0.813072 22 6 0 4.318684 -1.000421 -1.218081 23 1 0 4.420662 -0.179963 -1.936657 24 1 0 6.428250 -1.421210 -1.212499 25 1 0 6.222917 -3.284648 0.415576 26 1 0 3.990061 -3.887347 1.319280 27 1 0 1.981892 -2.646978 0.592818 28 6 0 -1.479131 0.748714 -1.419409 29 6 0 -1.057868 0.714846 -2.745899 30 6 0 -1.949014 0.936888 -3.780374 31 6 0 -3.280708 1.198679 -3.502914 32 6 0 -3.714019 1.244704 -2.187794 33 6 0 -2.818849 1.023272 -1.157078 34 1 0 -3.174922 1.063603 -0.125106 35 1 0 -4.764028 1.455129 -1.964116 36 1 0 -3.987842 1.371128 -4.320212 37 1 0 -1.599848 0.901792 -4.816136 38 1 0 -0.011736 0.503772 -2.973896 39 6 0 -1.732928 -1.731039 0.196841 40 6 0 -1.943377 -3.113857 -0.116348 41 6 0 -3.155100 -3.758278 0.121871 42 6 0 -4.231852 -3.099532 0.664363 43 6 0 -4.083614 -1.775709 0.983236 44 6 0 -2.876459 -1.140281 0.759649 45 1 0 -2.811223 -0.091103 1.063663 46 1 0 -4.919119 -1.224865 1.428147 47 1 0 -5.180973 -3.617623 0.840829 48 1 0 -3.253084 -4.816785 -0.141613 49 1 0 -1.188617 -3.719752 -0.556139 50 6 0 -0.738926 0.282453 1.589440 51 6 0 -0.263151 -0.539806 2.602444 52 6 0 -0.280707 -0.122625 3.922256 53 6 0 -0.782434 1.126363 4.253722 54 6 0 -1.263299 1.955399 3.256300 55 6 0 -1.238167 1.535105 1.934942 56 1 0 -1.605662 2.207573 1.155021 57 1 0 -1.657338 2.945436 3.509630 58 1 0 -0.794718 1.455699 5.297281 59 1 0 0.104116 -0.782383 4.706319 60 1 0 0.137935 -1.527630 2.355290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1430201 0.1092092 0.0989710 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3616.7730855092 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.18D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997306 -0.032015 0.050998 0.041885 Ang= -8.41 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.27423670 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0082 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004677680 0.034947346 0.054677787 2 8 -0.026400429 -0.000905233 0.003512371 3 6 -0.031517664 -0.004724197 -0.012940015 4 6 0.047204060 -0.009104428 -0.019458963 5 6 0.006498181 0.016171427 -0.000065414 6 8 0.000275319 -0.005131881 -0.001477396 7 8 -0.003064866 0.006876417 0.004757046 8 6 0.003566913 -0.017297282 -0.009812649 9 6 0.000493930 0.005087159 -0.001336521 10 1 0.003827004 -0.001140820 0.003150457 11 1 -0.002696973 -0.003895805 0.000031994 12 1 -0.003087193 0.001115079 0.003442430 13 1 -0.005425619 0.001869294 -0.002221298 14 1 0.004516393 0.004075735 0.002088926 15 1 -0.003203797 -0.004184318 -0.005543893 16 1 0.003654745 0.006534995 -0.000816471 17 6 -0.007076925 -0.008183925 -0.003885425 18 6 -0.013433761 0.005546215 -0.006690591 19 6 -0.006593694 0.012271394 0.002556495 20 6 0.006384571 0.010365149 0.010217958 21 6 0.013701931 -0.001921960 0.005726381 22 6 0.008898862 -0.013733883 -0.002293649 23 1 -0.003294434 0.003310820 0.000881449 24 1 -0.004352061 0.000577385 -0.002176509 25 1 -0.002040061 -0.003303128 -0.003029619 26 1 0.002007913 -0.004281606 -0.001119593 27 1 0.003344797 -0.003123237 0.002705400 28 6 -0.010838151 0.013079807 0.008109315 29 6 0.015527590 0.002676821 0.013378080 30 6 0.005605828 -0.012522071 0.004817046 31 6 -0.006627393 -0.013958886 -0.000482251 32 6 -0.006214660 -0.003987151 -0.013193106 33 6 -0.001349757 0.005399515 -0.018325756 34 1 0.001941419 -0.012746000 0.003919906 35 1 0.003720688 0.001200378 0.003036500 36 1 0.001440648 0.004646498 0.001065977 37 1 -0.000638499 0.003887806 -0.002924789 38 1 -0.005553391 -0.001225667 -0.002331979 39 6 -0.024288541 -0.017781693 -0.001849166 40 6 0.023082990 -0.006279444 -0.010977775 41 6 -0.002390459 0.003756267 0.019670230 42 6 -0.022850070 0.002193938 -0.001384441 43 6 -0.001488531 0.000820949 -0.021766685 44 6 0.010356031 0.003930214 -0.013641397 45 1 -0.013742147 0.007110741 0.008354660 46 1 0.003280364 -0.000251475 0.003768124 47 1 0.005268942 -0.000737493 0.001467412 48 1 0.004811425 -0.000132646 -0.002380710 49 1 0.012601870 -0.001675297 0.015218610 50 6 0.014749449 -0.014149688 -0.010337655 51 6 -0.001751758 0.003105856 0.017433596 52 6 -0.000896355 0.014113225 0.003833171 53 6 0.002184691 0.012232118 -0.010368660 54 6 0.002108670 -0.003507842 -0.014406058 55 6 0.006124009 -0.013061372 -0.004291017 56 1 0.000771021 0.004279052 0.000715143 57 1 -0.001561152 0.000645477 0.004917521 58 1 -0.000825187 -0.003508085 0.003350438 59 1 0.000055635 -0.004886571 -0.001018522 60 1 -0.000124679 -0.000483993 -0.004256450 ------------------------------------------------------------------- Cartesian Forces: Max 0.054677787 RMS 0.010409216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075587423 RMS 0.008633774 Search for a local minimum. Step number 3 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00442 0.00546 0.00562 0.00617 Eigenvalues --- 0.00643 0.00702 0.00963 0.01510 0.01774 Eigenvalues --- 0.01782 0.01797 0.01958 0.02170 0.02185 Eigenvalues --- 0.02826 0.02836 0.02841 0.02842 0.02843 Eigenvalues --- 0.02846 0.02847 0.02848 0.02849 0.02850 Eigenvalues --- 0.02852 0.02855 0.02855 0.02855 0.02856 Eigenvalues --- 0.02856 0.02856 0.02857 0.02858 0.02858 Eigenvalues --- 0.02858 0.02859 0.02859 0.02861 0.02862 Eigenvalues --- 0.02862 0.02862 0.02862 0.02863 0.02863 Eigenvalues --- 0.02865 0.02865 0.03373 0.03556 0.04098 Eigenvalues --- 0.04436 0.04850 0.05046 0.05400 0.05562 Eigenvalues --- 0.05680 0.05701 0.06466 0.08485 0.10004 Eigenvalues --- 0.10527 0.11459 0.12693 0.13621 0.13774 Eigenvalues --- 0.14735 0.15850 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16053 0.17835 Eigenvalues --- 0.20071 0.21523 0.21964 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22002 Eigenvalues --- 0.22017 0.22495 0.22761 0.23054 0.23139 Eigenvalues --- 0.23300 0.23377 0.23480 0.24741 0.24760 Eigenvalues --- 0.24978 0.24997 0.25000 0.25000 0.27677 Eigenvalues --- 0.28943 0.29570 0.30614 0.30824 0.31819 Eigenvalues --- 0.31838 0.31889 0.32133 0.32210 0.32234 Eigenvalues --- 0.32264 0.32301 0.33166 0.33243 0.33248 Eigenvalues --- 0.33255 0.33260 0.33262 0.33264 0.33269 Eigenvalues --- 0.33272 0.33286 0.33296 0.33310 0.33344 Eigenvalues --- 0.33405 0.33451 0.33483 0.33588 0.33617 Eigenvalues --- 0.33686 0.34690 0.43387 0.49977 0.50157 Eigenvalues --- 0.50355 0.50408 0.50454 0.50614 0.50705 Eigenvalues --- 0.50849 0.52406 0.55988 0.56287 0.56533 Eigenvalues --- 0.56579 0.56601 0.56692 0.56713 0.56729 Eigenvalues --- 0.56753 0.56760 0.56794 0.56801 0.56864 Eigenvalues --- 0.56871 0.56876 0.57318 0.99808 RFO step: Lambda=-6.87541248D-02 EMin= 3.02800518D-03 Quartic linear search produced a step of -0.38253. Iteration 1 RMS(Cart)= 0.22322453 RMS(Int)= 0.01118259 Iteration 2 RMS(Cart)= 0.06524814 RMS(Int)= 0.00130323 Iteration 3 RMS(Cart)= 0.00206140 RMS(Int)= 0.00091257 Iteration 4 RMS(Cart)= 0.00000847 RMS(Int)= 0.00091257 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00091257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43598 -0.01909 -0.00933 -0.03941 -0.04964 3.38634 R2 3.62176 0.00939 -0.03103 0.06750 0.03677 3.65853 R3 3.47198 0.01399 0.00196 0.02779 0.02975 3.50174 R4 3.77881 0.00177 -0.07727 0.04820 -0.02907 3.74974 R5 3.55366 0.00692 -0.01627 0.04225 0.02598 3.57965 R6 2.76733 0.00343 0.01889 -0.01691 0.00184 2.76917 R7 2.85618 0.01119 0.01202 0.01823 0.03105 2.88723 R8 2.08102 -0.00516 0.00582 -0.01915 -0.01333 2.06769 R9 2.85166 -0.00074 -0.00202 0.00161 -0.00040 2.85125 R10 2.86628 -0.00081 -0.00066 -0.00085 -0.00150 2.86478 R11 2.07693 -0.00427 0.00714 -0.01959 -0.01245 2.06448 R12 2.29120 0.00414 -0.00103 0.00439 0.00335 2.29456 R13 2.56495 -0.00203 0.00259 -0.00625 -0.00366 2.56129 R14 2.69509 0.00797 -0.00600 0.02078 0.01478 2.70988 R15 2.87980 -0.00409 0.00534 -0.01723 -0.01188 2.86791 R16 2.08770 -0.00589 0.00605 -0.02104 -0.01499 2.07270 R17 2.09000 -0.00572 0.00554 -0.01991 -0.01437 2.07563 R18 2.08351 -0.00504 0.00575 -0.01885 -0.01309 2.07042 R19 2.08322 -0.00454 0.00507 -0.01675 -0.01168 2.07153 R20 2.08334 -0.00453 0.00537 -0.01723 -0.01186 2.07148 R21 2.62538 0.01005 -0.02173 0.04278 0.02105 2.64643 R22 2.62435 0.01080 -0.02109 0.04302 0.02193 2.64628 R23 2.61756 0.01007 -0.02073 0.04153 0.02080 2.63836 R24 2.06524 -0.00470 0.00461 -0.01605 -0.01143 2.05381 R25 2.61810 0.01112 -0.02115 0.04338 0.02223 2.64033 R26 2.06858 -0.00484 0.00442 -0.01600 -0.01158 2.05700 R27 2.61747 0.01078 -0.02118 0.04298 0.02180 2.63927 R28 2.06857 -0.00492 0.00444 -0.01621 -0.01176 2.05681 R29 2.61723 0.01034 -0.02068 0.04181 0.02113 2.63836 R30 2.06849 -0.00489 0.00446 -0.01618 -0.01172 2.05677 R31 2.07001 -0.00462 0.00406 -0.01503 -0.01097 2.05904 R32 2.63085 0.01478 -0.02364 0.05077 0.02728 2.65813 R33 2.63144 0.01784 -0.02388 0.05459 0.03088 2.66231 R34 2.61410 0.01018 -0.02013 0.04074 0.02061 2.63472 R35 2.06225 -0.00565 0.00416 -0.01700 -0.01284 2.04941 R36 2.61775 0.00706 -0.02105 0.03879 0.01758 2.63533 R37 2.06659 -0.00486 0.00455 -0.01626 -0.01171 2.05489 R38 2.61808 0.00829 -0.02121 0.04032 0.01896 2.63704 R39 2.06815 -0.00489 0.00457 -0.01637 -0.01179 2.05636 R40 2.61352 0.01031 -0.01976 0.04050 0.02075 2.63427 R41 2.06735 -0.00489 0.00462 -0.01642 -0.01180 2.05555 R42 2.06437 -0.01239 0.00383 -0.02749 -0.02367 2.04071 R43 2.70868 -0.01913 -0.04393 0.01854 -0.02568 2.68300 R44 2.65465 0.01182 -0.02976 0.04929 0.01930 2.67396 R45 2.63229 0.00262 -0.02486 0.03442 0.00952 2.64181 R46 2.00897 0.01802 0.01811 0.01613 0.03424 2.04321 R47 2.59632 0.01744 -0.01569 0.04954 0.03410 2.63042 R48 2.06963 -0.00483 0.00425 -0.01593 -0.01169 2.05794 R49 2.58842 0.02128 -0.01340 0.05351 0.04040 2.62881 R50 2.07043 -0.00548 0.00380 -0.01660 -0.01280 2.05762 R51 2.61233 0.01116 -0.01934 0.04299 0.02370 2.63602 R52 2.06961 -0.00468 0.00412 -0.01534 -0.01122 2.05839 R53 2.06790 -0.01542 0.00357 -0.03200 -0.02844 2.03946 R54 2.62437 0.01108 -0.02176 0.04438 0.02261 2.64699 R55 2.63056 0.01133 -0.02398 0.04731 0.02332 2.65388 R56 2.61592 0.01009 -0.02033 0.04088 0.02055 2.63648 R57 2.06815 -0.00414 0.00367 -0.01347 -0.00980 2.05835 R58 2.61955 0.01030 -0.02130 0.04258 0.02129 2.64084 R59 2.06847 -0.00497 0.00440 -0.01625 -0.01184 2.05663 R60 2.61396 0.01120 -0.01991 0.04166 0.02175 2.63572 R61 2.06804 -0.00492 0.00434 -0.01604 -0.01170 2.05634 R62 2.62071 0.01022 -0.02177 0.04327 0.02150 2.64221 R63 2.06976 -0.00515 0.00420 -0.01630 -0.01209 2.05767 R64 2.06624 -0.00423 0.00358 -0.01355 -0.00998 2.05627 A1 1.21488 0.01812 0.01732 0.04269 0.06026 1.27514 A2 1.88619 -0.00671 0.01171 -0.03640 -0.02299 1.86320 A3 1.58209 -0.02340 -0.06330 -0.04781 -0.11053 1.47156 A4 2.38713 0.00385 -0.01998 0.05216 0.03379 2.42092 A5 1.88834 -0.01094 0.01769 -0.06473 -0.04781 1.84053 A6 2.58721 -0.00563 -0.05289 0.02297 -0.03090 2.55630 A7 1.60537 -0.01432 -0.01840 -0.02167 -0.04003 1.56533 A8 1.76965 0.01443 0.02779 0.02869 0.05571 1.82536 A9 2.00492 0.00208 0.00982 -0.02155 -0.01502 1.98990 A10 1.49714 0.01897 0.01822 0.07957 0.09977 1.59691 A11 1.77851 -0.01244 -0.01660 -0.03166 -0.04967 1.72885 A12 1.59831 0.01900 0.00166 0.07222 0.07449 1.67280 A13 1.88669 -0.00096 0.00092 0.00477 0.00548 1.89218 A14 1.98934 -0.01064 -0.00264 -0.02991 -0.03340 1.95593 A15 1.97623 -0.00373 0.00461 -0.02120 -0.01758 1.95865 A16 2.03299 -0.00348 -0.00629 0.00281 -0.00307 2.02992 A17 1.95016 0.00176 0.00185 -0.01573 -0.01429 1.93586 A18 1.67300 -0.02460 -0.00459 -0.08106 -0.08486 1.58814 A19 2.03549 0.01187 -0.00568 0.04149 0.03616 2.07165 A20 1.93768 0.00178 0.00662 -0.01047 -0.00360 1.93408 A21 1.97916 0.01177 0.00951 0.03313 0.04272 2.02187 A22 1.91892 0.00753 -0.00633 0.03133 0.02379 1.94271 A23 1.90846 -0.00867 0.00008 -0.01719 -0.01777 1.89069 A24 2.18806 0.00052 -0.00067 0.00320 0.00212 2.19018 A25 1.93831 0.00368 -0.00544 0.01810 0.01226 1.95056 A26 2.15562 -0.00398 0.00589 -0.01865 -0.01317 2.14244 A27 2.04149 -0.00325 0.00374 -0.01381 -0.01007 2.03143 A28 1.90683 -0.00563 0.00552 -0.02439 -0.01894 1.88788 A29 1.92522 -0.00020 -0.00048 -0.00791 -0.00853 1.91669 A30 1.88134 0.00381 -0.00458 0.02551 0.02101 1.90235 A31 1.95680 0.00112 -0.00054 -0.00028 -0.00098 1.95582 A32 1.91902 0.00244 -0.00140 0.01350 0.01214 1.93116 A33 1.87299 -0.00126 0.00115 -0.00462 -0.00344 1.86955 A34 1.93661 -0.00051 0.00035 -0.00263 -0.00228 1.93433 A35 1.95228 -0.00090 0.00065 -0.00398 -0.00334 1.94894 A36 1.92271 -0.00164 0.00203 -0.00884 -0.00682 1.91589 A37 1.88437 0.00062 -0.00050 0.00262 0.00212 1.88649 A38 1.88751 0.00101 -0.00111 0.00506 0.00394 1.89144 A39 1.87806 0.00158 -0.00159 0.00862 0.00702 1.88508 A40 2.11901 0.00070 -0.00274 0.00555 0.00280 2.12181 A41 2.09228 -0.00169 0.00258 -0.00769 -0.00511 2.08717 A42 2.07189 0.00099 0.00016 0.00213 0.00230 2.07418 A43 2.10590 -0.00071 0.00014 -0.00221 -0.00207 2.10383 A44 2.09101 -0.00125 0.00058 -0.00579 -0.00522 2.08580 A45 2.08627 0.00196 -0.00072 0.00800 0.00728 2.09354 A46 2.09755 0.00036 -0.00025 0.00141 0.00115 2.09870 A47 2.09272 -0.00061 0.00052 -0.00280 -0.00227 2.09045 A48 2.09292 0.00025 -0.00027 0.00139 0.00112 2.09404 A49 2.08704 -0.00008 0.00021 -0.00041 -0.00020 2.08685 A50 2.09901 -0.00002 -0.00004 -0.00008 -0.00012 2.09889 A51 2.09713 0.00010 -0.00017 0.00049 0.00032 2.09745 A52 2.09557 -0.00010 -0.00011 0.00004 -0.00007 2.09550 A53 2.09510 0.00038 -0.00027 0.00163 0.00136 2.09646 A54 2.09251 -0.00028 0.00038 -0.00167 -0.00129 2.09122 A55 2.10840 -0.00046 -0.00016 -0.00094 -0.00110 2.10730 A56 2.09015 -0.00072 0.00095 -0.00422 -0.00327 2.08689 A57 2.08463 0.00119 -0.00079 0.00515 0.00437 2.08899 A58 2.04140 -0.02116 -0.00059 -0.04052 -0.04272 1.99869 A59 2.09002 0.03321 -0.00028 0.08237 0.08198 2.17200 A60 2.06624 -0.00870 -0.00094 -0.01221 -0.01368 2.05256 A61 2.11028 0.00421 0.00164 0.00508 0.00702 2.11730 A62 2.08729 -0.00099 -0.00220 0.00349 0.00113 2.08842 A63 2.08559 -0.00321 0.00055 -0.00851 -0.00812 2.07746 A64 2.09422 0.00142 -0.00075 0.00335 0.00260 2.09682 A65 2.09144 -0.00130 0.00094 -0.00460 -0.00367 2.08777 A66 2.09752 -0.00011 -0.00019 0.00126 0.00107 2.09860 A67 2.09103 -0.00155 -0.00075 -0.00363 -0.00453 2.08649 A68 2.09595 0.00081 0.00030 0.00208 0.00245 2.09840 A69 2.09621 0.00074 0.00045 0.00153 0.00205 2.09826 A70 2.09403 0.00208 -0.00029 0.00426 0.00399 2.09803 A71 2.09516 -0.00037 -0.00060 0.00137 0.00076 2.09592 A72 2.09399 -0.00172 0.00089 -0.00563 -0.00475 2.08924 A73 2.11052 0.00252 0.00109 0.00308 0.00444 2.11496 A74 2.09305 0.00359 -0.00143 0.01433 0.01267 2.10572 A75 2.07961 -0.00611 0.00034 -0.01736 -0.01727 2.06234 A76 2.46216 -0.07559 -0.11048 -0.11876 -0.23052 2.23164 A77 1.84160 0.06461 0.07699 0.11743 0.19617 2.03777 A78 1.95382 0.01026 0.03103 0.00847 0.04000 1.99382 A79 2.13728 0.00551 -0.00679 0.00679 -0.00057 2.13671 A80 2.13647 -0.01100 -0.01622 -0.02535 -0.04130 2.09517 A81 2.00940 0.00552 0.02301 0.01863 0.04190 2.05130 A82 2.12640 -0.00337 -0.00930 -0.00387 -0.01319 2.11322 A83 2.07581 -0.00069 0.00475 -0.00583 -0.00108 2.07473 A84 2.08092 0.00408 0.00457 0.00975 0.01431 2.09523 A85 2.06066 -0.00197 0.00785 -0.00144 0.00676 2.06742 A86 2.11272 0.00034 -0.00478 -0.00040 -0.00536 2.10736 A87 2.10980 0.00162 -0.00307 0.00183 -0.00142 2.10838 A88 2.09567 -0.00272 0.00040 -0.00131 -0.00076 2.09491 A89 2.09222 0.00321 -0.00051 0.00707 0.00648 2.09870 A90 2.09520 -0.00047 0.00013 -0.00575 -0.00568 2.08952 A91 2.19240 -0.00766 -0.02314 -0.00861 -0.03219 2.16021 A92 2.05553 0.01045 0.01127 0.02490 0.03637 2.09191 A93 2.03514 -0.00281 0.01190 -0.01659 -0.00463 2.03051 A94 2.08842 -0.00595 0.00433 -0.02115 -0.01680 2.07162 A95 2.12086 0.00541 -0.00685 0.02323 0.01638 2.13724 A96 2.06533 0.00046 0.00237 -0.00229 0.00006 2.06539 A97 2.10910 -0.00030 -0.00066 0.00019 -0.00049 2.10861 A98 2.08891 0.00065 -0.00046 0.00296 0.00249 2.09140 A99 2.08515 -0.00033 0.00112 -0.00308 -0.00198 2.08318 A100 2.09914 0.00038 -0.00110 0.00246 0.00136 2.10051 A101 2.09075 -0.00071 0.00095 -0.00363 -0.00269 2.08806 A102 2.09329 0.00033 0.00015 0.00117 0.00132 2.09461 A103 2.08681 -0.00031 0.00034 -0.00151 -0.00117 2.08564 A104 2.09813 -0.00000 -0.00016 0.00023 0.00007 2.09819 A105 2.09824 0.00031 -0.00018 0.00128 0.00110 2.09934 A106 2.09335 0.00059 0.00034 0.00095 0.00129 2.09465 A107 2.09444 0.00025 -0.00009 0.00113 0.00104 2.09549 A108 2.09537 -0.00083 -0.00025 -0.00209 -0.00234 2.09303 A109 2.11262 -0.00082 -0.00128 0.00019 -0.00111 2.11152 A110 2.09087 0.00124 -0.00070 0.00492 0.00422 2.09509 A111 2.07961 -0.00041 0.00198 -0.00507 -0.00308 2.07653 D1 -0.12894 0.00053 -0.00701 0.00862 0.00201 -0.12693 D2 1.67301 -0.00492 0.01372 -0.04059 -0.02858 1.64443 D3 -2.82627 0.00189 0.02195 -0.02939 -0.00517 -2.83145 D4 -1.35106 0.00430 -0.01282 0.03123 0.01675 -1.33432 D5 0.12285 -0.00082 0.00742 -0.00996 -0.00265 0.12020 D6 2.21489 0.00234 0.01354 -0.00532 0.00729 2.22218 D7 -1.86688 0.00180 0.01478 -0.00390 0.00976 -1.85712 D8 -1.67608 -0.00136 -0.00549 -0.00055 -0.00497 -1.68105 D9 0.41596 0.00180 0.00063 0.00409 0.00497 0.42092 D10 2.61737 0.00126 0.00186 0.00551 0.00744 2.62481 D11 1.07796 -0.00928 -0.02246 -0.06966 -0.09067 0.98729 D12 -3.11319 -0.00612 -0.01634 -0.06502 -0.08073 3.08927 D13 -0.91177 -0.00666 -0.01510 -0.06360 -0.07826 -0.99003 D14 2.56463 0.00420 -0.01212 0.04431 0.03249 2.59712 D15 -1.62651 0.00736 -0.00600 0.04895 0.04242 -1.58409 D16 0.57490 0.00682 -0.00476 0.05037 0.04489 0.61979 D17 -0.23883 -0.00838 -0.02316 -0.02188 -0.04533 -0.28417 D18 2.46364 -0.00287 -0.02771 0.04591 0.01836 2.48200 D19 1.04965 0.00687 0.00373 -0.00058 0.00236 1.05201 D20 -2.53107 0.01238 -0.00082 0.06721 0.06605 -2.46501 D21 -1.88758 0.01338 0.03311 0.02802 0.06120 -1.82638 D22 0.81489 0.01889 0.02856 0.09581 0.12489 0.93978 D23 2.81413 -0.01504 -0.00408 -0.07012 -0.07410 2.74003 D24 -0.76659 -0.00953 -0.00863 -0.00234 -0.01040 -0.77699 D25 -0.11208 0.00503 -0.00300 0.01895 0.01271 -0.09937 D26 -2.97338 -0.00228 -0.00346 -0.03680 -0.04037 -3.01376 D27 -0.98353 0.00445 0.01121 0.05094 0.06147 -0.92206 D28 2.43835 -0.00287 0.01076 -0.00482 0.00839 2.44674 D29 1.78309 -0.00575 -0.00531 -0.02635 -0.03473 1.74837 D30 -1.07821 -0.01306 -0.00576 -0.08210 -0.08781 -1.16602 D31 -2.50095 0.00010 0.01092 -0.03307 -0.02142 -2.52237 D32 0.92093 -0.00721 0.01046 -0.08883 -0.07450 0.84643 D33 -0.34971 0.00206 0.02881 -0.03341 -0.00513 -0.35484 D34 2.64923 0.00141 0.02778 -0.03543 -0.00820 2.64103 D35 -1.42864 -0.00702 0.01340 -0.04629 -0.03272 -1.46137 D36 1.57029 -0.00768 0.01236 -0.04831 -0.03579 1.53450 D37 2.91506 0.01213 0.00102 0.04215 0.04249 2.95754 D38 -0.36919 0.01147 -0.00001 0.04012 0.03942 -0.32978 D39 1.15908 -0.01249 -0.03928 -0.02566 -0.06386 1.09522 D40 -2.12517 -0.01314 -0.04031 -0.02768 -0.06693 -2.19210 D41 0.15349 0.00029 0.00717 -0.00563 0.00137 0.15486 D42 -1.85528 -0.00265 0.00143 -0.01087 -0.01044 -1.86572 D43 2.24842 0.00333 0.00019 0.02716 0.02665 2.27507 D44 -0.14316 0.00089 -0.00809 0.00982 0.00168 -0.14148 D45 -2.27875 -0.00332 -0.00253 -0.00458 -0.00638 -2.28512 D46 1.86199 -0.00604 -0.00456 -0.02917 -0.03395 1.82805 D47 1.78523 0.00802 -0.00538 0.04491 0.03911 1.82433 D48 -0.35036 0.00380 0.00019 0.03050 0.03105 -0.31931 D49 -2.49281 0.00109 -0.00185 0.00591 0.00348 -2.48932 D50 -2.20093 0.00323 -0.00419 0.00180 -0.00277 -2.20370 D51 1.94667 -0.00099 0.00138 -0.01261 -0.01083 1.93584 D52 -0.19577 -0.00370 -0.00066 -0.03720 -0.03840 -0.23417 D53 -0.48282 -0.00753 0.00125 -0.03186 -0.03047 -0.51328 D54 2.66371 -0.00724 0.00092 -0.02865 -0.02758 2.63612 D55 1.34608 0.00769 -0.00195 0.04217 0.04031 1.38638 D56 -1.79059 0.00798 -0.00228 0.04538 0.04319 -1.74740 D57 -2.62807 0.00049 0.00059 -0.00302 -0.00266 -2.63073 D58 0.51845 0.00077 0.00026 0.00019 0.00023 0.51868 D59 -1.62727 0.00894 0.00007 0.04759 0.04731 -1.57996 D60 1.56570 0.00435 0.00402 -0.00838 -0.00483 1.56087 D61 0.29179 -0.00704 -0.00306 -0.00745 -0.00972 0.28207 D62 -2.79843 -0.01163 0.00089 -0.06343 -0.06186 -2.86029 D63 2.44001 0.00451 -0.00451 0.04354 0.03876 2.47877 D64 -0.65021 -0.00008 -0.00056 -0.01243 -0.01338 -0.66359 D65 3.00305 0.00568 -0.00486 0.06284 0.05781 3.06086 D66 -0.08830 0.00104 -0.00072 0.00736 0.00682 -0.08148 D67 -3.13519 0.00178 -0.00163 0.01639 0.01465 -3.12054 D68 -0.97667 -0.00076 0.00115 -0.00575 -0.00450 -0.98117 D69 1.06317 -0.00018 -0.00035 -0.00088 -0.00124 1.06194 D70 -0.95614 -0.00222 0.00221 -0.01955 -0.01730 -0.97343 D71 1.14934 -0.00239 0.00226 -0.02075 -0.01845 1.13089 D72 -3.04585 -0.00209 0.00205 -0.01843 -0.01634 -3.06219 D73 -3.09588 0.00126 -0.00074 0.00791 0.00715 -3.08873 D74 -0.99041 0.00108 -0.00069 0.00671 0.00600 -0.98441 D75 1.09759 0.00139 -0.00090 0.00904 0.00811 1.10569 D76 1.10524 0.00048 -0.00091 0.00486 0.00394 1.10918 D77 -3.07247 0.00031 -0.00085 0.00365 0.00279 -3.06968 D78 -0.98448 0.00061 -0.00107 0.00598 0.00490 -0.97958 D79 3.14128 0.00071 -0.00064 0.00721 0.00658 -3.13533 D80 -0.00055 0.00135 -0.00113 0.01324 0.01210 0.01156 D81 -0.00519 0.00043 -0.00031 0.00401 0.00369 -0.00149 D82 3.13617 0.00106 -0.00080 0.01004 0.00922 -3.13779 D83 -3.14050 -0.00089 0.00078 -0.00891 -0.00813 3.13456 D84 0.00011 -0.00066 0.00060 -0.00675 -0.00616 -0.00605 D85 0.00589 -0.00061 0.00047 -0.00579 -0.00532 0.00057 D86 -3.13669 -0.00038 0.00029 -0.00364 -0.00335 -3.14004 D87 0.00047 -0.00004 0.00001 -0.00030 -0.00029 0.00019 D88 3.14147 0.00021 -0.00019 0.00209 0.00191 -3.13980 D89 -3.14089 -0.00067 0.00050 -0.00632 -0.00584 3.13646 D90 0.00011 -0.00042 0.00030 -0.00392 -0.00364 -0.00353 D91 0.00362 -0.00018 0.00014 -0.00170 -0.00157 0.00205 D92 -3.13905 0.00012 -0.00011 0.00117 0.00107 -3.13799 D93 -3.13738 -0.00043 0.00034 -0.00410 -0.00377 -3.14115 D94 0.00314 -0.00013 0.00009 -0.00122 -0.00113 0.00200 D95 -0.00292 0.00000 0.00002 -0.00006 -0.00004 -0.00297 D96 3.13882 0.00026 -0.00021 0.00246 0.00225 3.14107 D97 3.13975 -0.00030 0.00026 -0.00294 -0.00267 3.13707 D98 -0.00169 -0.00004 0.00004 -0.00042 -0.00038 -0.00208 D99 -0.00188 0.00040 -0.00033 0.00388 0.00354 0.00166 D100 3.14070 0.00018 -0.00015 0.00173 0.00158 -3.14091 D101 3.13956 0.00015 -0.00010 0.00136 0.00126 3.14082 D102 -0.00105 -0.00008 0.00008 -0.00078 -0.00071 -0.00176 D103 2.69910 0.01422 -0.00515 0.08426 0.07708 2.77618 D104 -0.43537 0.01264 -0.00406 0.07485 0.06903 -0.36635 D105 -0.00953 -0.00215 -0.00083 -0.00725 -0.00768 -0.01721 D106 3.13918 -0.00373 0.00025 -0.01666 -0.01573 3.12345 D107 -2.68569 -0.00206 0.00537 -0.05997 -0.05630 -2.74199 D108 0.45349 -0.00010 0.00450 -0.03754 -0.03418 0.41930 D109 0.01061 0.00065 0.00085 0.00221 0.00301 0.01363 D110 -3.13340 0.00261 -0.00002 0.02464 0.02513 -3.10826 D111 0.00113 0.00159 0.00063 0.00251 0.00272 0.00384 D112 -3.13692 0.00029 0.00051 -0.00038 0.00008 -3.13684 D113 3.13561 0.00318 -0.00047 0.01195 0.01075 -3.13682 D114 -0.00244 0.00188 -0.00059 0.00907 0.00811 0.00568 D115 0.00642 0.00057 -0.00041 0.00745 0.00716 0.01358 D116 -3.13786 -0.00043 -0.00046 0.00135 0.00109 -3.13677 D117 -3.13874 0.00187 -0.00029 0.01034 0.00980 -3.12893 D118 0.00017 0.00087 -0.00033 0.00424 0.00374 0.00391 D119 -0.00535 -0.00205 0.00043 -0.01242 -0.01175 -0.01710 D120 3.13728 -0.00124 0.00019 -0.01110 -0.01095 3.12634 D121 3.13893 -0.00105 0.00047 -0.00632 -0.00569 3.13324 D122 -0.00162 -0.00024 0.00024 -0.00500 -0.00488 -0.00650 D123 -0.00329 0.00140 -0.00066 0.00754 0.00660 0.00332 D124 3.14070 -0.00056 0.00020 -0.01476 -0.01502 3.12568 D125 3.13727 0.00059 -0.00043 0.00622 0.00580 -3.14012 D126 -0.00193 -0.00137 0.00044 -0.01609 -0.01582 -0.01775 D127 -2.84764 -0.01249 -0.00730 -0.06239 -0.06562 -2.91326 D128 0.28337 -0.00948 -0.00751 -0.05409 -0.05901 0.22436 D129 0.00247 -0.00073 -0.00213 0.00448 0.00346 0.00592 D130 3.13348 0.00229 -0.00233 0.01278 0.01006 -3.13965 D131 2.93785 -0.01094 -0.02084 0.00833 -0.00461 2.93324 D132 -0.22016 -0.01265 -0.01852 -0.01353 -0.02529 -0.24545 D133 -0.01522 0.00285 0.00522 0.00008 0.00315 -0.01207 D134 3.10995 0.00114 0.00754 -0.02178 -0.01752 3.09242 D135 0.00997 -0.00099 -0.00188 -0.00288 -0.00431 0.00566 D136 3.13971 0.00086 -0.00022 0.00224 0.00163 3.14134 D137 -3.12176 -0.00371 -0.00146 -0.01038 -0.01030 -3.13206 D138 0.00798 -0.00186 0.00019 -0.00525 -0.00436 0.00362 D139 -0.01029 0.00085 0.00309 -0.00353 -0.00130 -0.01159 D140 3.13519 0.00085 0.00122 0.00172 0.00252 3.13771 D141 -3.14000 -0.00097 0.00142 -0.00857 -0.00721 3.13598 D142 0.00549 -0.00098 -0.00045 -0.00332 -0.00339 0.00210 D143 -0.00179 0.00112 -0.00022 0.00788 0.00747 0.00568 D144 -3.12911 -0.00075 -0.00339 0.00688 0.00455 -3.12456 D145 3.13592 0.00113 0.00164 0.00263 0.00364 3.13956 D146 0.00860 -0.00074 -0.00152 0.00164 0.00072 0.00932 D147 0.01562 -0.00330 -0.00431 -0.00647 -0.00902 0.00660 D148 -3.10972 -0.00172 -0.00661 0.01481 0.01063 -3.09909 D149 -3.14026 -0.00140 -0.00115 -0.00537 -0.00602 3.13690 D150 0.01758 0.00018 -0.00344 0.01591 0.01363 0.03121 D151 2.99974 0.00088 -0.00151 0.00790 0.00643 3.00618 D152 -0.13395 -0.00027 -0.00092 -0.00173 -0.00261 -0.13656 D153 -0.00371 0.00109 0.00026 0.00771 0.00796 0.00425 D154 -3.13740 -0.00006 0.00085 -0.00192 -0.00109 -3.13848 D155 -3.00198 -0.00024 0.00094 -0.00706 -0.00609 -3.00807 D156 0.12562 0.00014 0.00074 -0.00321 -0.00244 0.12318 D157 -0.00122 -0.00141 0.00010 -0.01059 -0.01049 -0.01171 D158 3.12638 -0.00103 -0.00011 -0.00674 -0.00684 3.11954 D159 0.00558 -0.00022 -0.00036 -0.00113 -0.00148 0.00410 D160 -3.13526 -0.00060 0.00013 -0.00479 -0.00466 -3.13992 D161 3.13929 0.00093 -0.00096 0.00850 0.00755 -3.13635 D162 -0.00156 0.00055 -0.00047 0.00484 0.00437 0.00282 D163 -0.00244 -0.00036 0.00010 -0.00278 -0.00269 -0.00513 D164 -3.14027 -0.00025 0.00033 -0.00253 -0.00220 3.14071 D165 3.13840 0.00002 -0.00039 0.00089 0.00049 3.13889 D166 0.00057 0.00013 -0.00016 0.00114 0.00098 0.00155 D167 -0.00243 0.00005 0.00026 -0.00007 0.00019 -0.00225 D168 -3.13697 0.00017 0.00024 0.00043 0.00067 -3.13630 D169 3.13539 -0.00006 0.00002 -0.00032 -0.00030 3.13509 D170 0.00086 0.00006 0.00000 0.00018 0.00018 0.00104 D171 0.00430 0.00085 -0.00036 0.00687 0.00652 0.01082 D172 -3.12339 0.00046 -0.00013 0.00297 0.00286 -3.12054 D173 3.13883 0.00074 -0.00034 0.00639 0.00605 -3.13830 D174 0.01114 0.00035 -0.00011 0.00249 0.00239 0.01353 Item Value Threshold Converged? Maximum Force 0.075587 0.000450 NO RMS Force 0.008634 0.000300 NO Maximum Displacement 1.766036 0.001800 NO RMS Displacement 0.281559 0.001200 NO Predicted change in Energy=-4.883997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.566689 -0.202379 -0.105172 2 8 0 0.435071 -1.390849 -0.996906 3 6 0 1.660352 -0.599648 -1.138406 4 6 0 1.219455 0.536160 -0.216506 5 6 0 1.394439 1.938462 -0.765245 6 8 0 1.580429 2.220951 -1.931415 7 8 0 1.318267 2.873819 0.212687 8 6 0 1.572594 4.229228 -0.180448 9 6 0 1.468718 5.107152 1.053114 10 1 0 0.495676 4.980627 1.540517 11 1 0 2.249467 4.870403 1.785271 12 1 0 1.578559 6.160197 0.769136 13 1 0 2.559117 4.300024 -0.654570 14 1 0 0.830217 4.528649 -0.932551 15 1 0 1.723566 0.480502 0.751110 16 1 0 1.745277 -0.277422 -2.180603 17 6 0 2.885208 -1.370275 -0.711331 18 6 0 2.819241 -2.366344 0.270859 19 6 0 3.967731 -3.061084 0.655004 20 6 0 5.198542 -2.768740 0.061868 21 6 0 5.273322 -1.774895 -0.916539 22 6 0 4.123027 -1.082502 -1.299527 23 1 0 4.188219 -0.308747 -2.063902 24 1 0 6.227562 -1.539520 -1.384116 25 1 0 6.093386 -3.312555 0.358807 26 1 0 3.901838 -3.834086 1.418545 27 1 0 1.863460 -2.600959 0.731979 28 6 0 -1.560395 0.715581 -1.371526 29 6 0 -1.092314 0.580202 -2.691055 30 6 0 -1.923918 0.823295 -3.783403 31 6 0 -3.247589 1.213605 -3.582550 32 6 0 -3.727844 1.374534 -2.282254 33 6 0 -2.895790 1.126869 -1.191579 34 1 0 -3.296962 1.276276 -0.200158 35 1 0 -4.754671 1.692445 -2.115633 36 1 0 -3.899212 1.399369 -4.434026 37 1 0 -1.534573 0.705941 -4.791905 38 1 0 -0.064770 0.281889 -2.867997 39 6 0 -1.678292 -1.780533 0.354317 40 6 0 -1.539063 -3.111983 -0.118585 41 6 0 -2.531903 -4.079389 0.062397 42 6 0 -3.721320 -3.774409 0.718007 43 6 0 -3.897560 -2.483252 1.204872 44 6 0 -2.898003 -1.526982 1.025309 45 1 0 -3.079467 -0.556819 1.461891 46 1 0 -4.810304 -2.217115 1.736424 47 1 0 -4.492471 -4.531210 0.852789 48 1 0 -2.364463 -5.083507 -0.324466 49 1 0 -0.641766 -3.408897 -0.643696 50 6 0 -0.731033 0.487039 1.651514 51 6 0 -0.207873 -0.256145 2.717352 52 6 0 -0.159286 0.278104 4.005257 53 6 0 -0.638589 1.567116 4.253559 54 6 0 -1.161260 2.319873 3.202117 55 6 0 -1.200464 1.784971 1.910880 56 1 0 -1.593491 2.394336 1.099566 57 1 0 -1.532700 3.327090 3.384286 58 1 0 -0.600395 1.981370 5.259069 59 1 0 0.252623 -0.315662 4.819024 60 1 0 0.165682 -1.264356 2.543012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1321773 0.1152807 0.0993741 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3600.5978811411 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.54D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999655 0.019447 -0.009791 -0.014704 Ang= 3.01 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.31756883 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.020007680 0.029760589 0.028030346 2 8 0.010104794 -0.002596795 -0.012235629 3 6 -0.018833724 0.001567067 -0.005479446 4 6 0.026388558 -0.011644773 0.000613710 5 6 -0.000727864 0.005066332 0.000387299 6 8 0.000590682 -0.002185669 0.001985484 7 8 -0.002209102 0.005413470 0.005424073 8 6 0.001357589 -0.008296969 -0.005962878 9 6 0.000919553 0.002523566 -0.000487885 10 1 0.000446316 -0.000371113 0.000414244 11 1 -0.000957020 -0.000582150 0.000456932 12 1 -0.000279407 -0.000075922 0.000395757 13 1 -0.001419190 0.001084797 0.000381924 14 1 0.000484776 0.001079684 0.001549046 15 1 -0.003207407 0.000185748 -0.002576976 16 1 0.004810209 0.001745593 0.000434374 17 6 0.000249983 -0.001439655 0.002656557 18 6 -0.000086985 0.001735371 -0.000597103 19 6 0.000648582 0.000027477 -0.000207253 20 6 0.000184100 0.000279129 0.000237649 21 6 0.000429740 0.000403770 -0.000420250 22 6 0.001350326 -0.000491647 0.000700335 23 1 -0.001077923 0.000584938 0.000266956 24 1 -0.000885498 0.000064838 -0.000429449 25 1 -0.000484247 -0.000696686 -0.000657557 26 1 0.000292070 -0.000951544 -0.000202924 27 1 0.000104798 -0.001248689 0.001283883 28 6 -0.014825150 0.000295539 0.008229756 29 6 0.003705205 0.000288881 0.001536232 30 6 0.002248393 -0.000972768 -0.002535683 31 6 0.000064953 -0.000959285 0.000139330 32 6 0.002979317 -0.001278375 -0.001428630 33 6 0.003861027 0.002808204 -0.000692376 34 1 -0.002950471 0.004810213 -0.000237731 35 1 0.000690017 0.000789674 0.000423728 36 1 -0.000248179 0.001123723 0.000414129 37 1 0.000176268 0.000785765 -0.000504898 38 1 -0.003849996 -0.001877358 -0.000379276 39 6 -0.015563269 -0.015070216 -0.007979943 40 6 0.011963765 -0.002168492 -0.001652477 41 6 0.001352206 0.001556777 0.001559600 42 6 -0.001520952 0.000241342 0.000822919 43 6 -0.000138220 0.001743976 -0.000568076 44 6 0.006312959 0.001933467 -0.000073644 45 1 0.003817812 -0.001838873 -0.004774294 46 1 0.001338478 -0.000345007 0.000720621 47 1 0.001179863 -0.000503798 -0.000053091 48 1 0.000835413 0.000195699 -0.000886540 49 1 0.003276824 -0.001930080 -0.000298573 50 6 0.000370294 -0.010551032 -0.011664267 51 6 -0.001717656 0.000601455 0.002346151 52 6 0.000162253 0.000704198 -0.000179968 53 6 0.000088498 0.000358705 -0.000097442 54 6 -0.000319049 0.000540576 0.000104522 55 6 -0.000130167 -0.001729948 0.000827950 56 1 0.000203059 0.001118451 0.000447593 57 1 -0.000712768 -0.000079876 0.001056928 58 1 -0.000313909 -0.000665466 0.000719993 59 1 -0.000012197 -0.000955481 -0.000090463 60 1 -0.000510653 0.000088652 -0.001213298 ------------------------------------------------------------------- Cartesian Forces: Max 0.029760589 RMS 0.005434266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019578920 RMS 0.003022855 Search for a local minimum. Step number 4 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.33D-02 DEPred=-4.88D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-01 DXNew= 8.4853D-01 1.7504D+00 Trust test= 8.87D-01 RLast= 5.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00440 0.00547 0.00562 0.00618 Eigenvalues --- 0.00647 0.00702 0.00956 0.01510 0.01775 Eigenvalues --- 0.01820 0.01859 0.01960 0.02055 0.02186 Eigenvalues --- 0.02817 0.02827 0.02836 0.02841 0.02842 Eigenvalues --- 0.02846 0.02847 0.02850 0.02850 0.02852 Eigenvalues --- 0.02855 0.02855 0.02855 0.02856 0.02856 Eigenvalues --- 0.02856 0.02857 0.02858 0.02858 0.02858 Eigenvalues --- 0.02859 0.02859 0.02861 0.02861 0.02862 Eigenvalues --- 0.02862 0.02862 0.02863 0.02863 0.02865 Eigenvalues --- 0.02865 0.02868 0.03195 0.03720 0.04138 Eigenvalues --- 0.04607 0.04866 0.05183 0.05436 0.05613 Eigenvalues --- 0.05651 0.05800 0.06736 0.08385 0.09215 Eigenvalues --- 0.09726 0.11360 0.12963 0.13693 0.13949 Eigenvalues --- 0.14774 0.15041 0.15987 0.15995 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16096 0.17016 Eigenvalues --- 0.18823 0.21241 0.21932 0.21997 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22003 Eigenvalues --- 0.22021 0.22786 0.22878 0.23149 0.23184 Eigenvalues --- 0.23377 0.23479 0.23489 0.24557 0.24771 Eigenvalues --- 0.24996 0.24999 0.25000 0.25061 0.27550 Eigenvalues --- 0.28978 0.29900 0.30742 0.31819 0.31837 Eigenvalues --- 0.31858 0.32132 0.32198 0.32230 0.32256 Eigenvalues --- 0.32299 0.32421 0.33229 0.33243 0.33251 Eigenvalues --- 0.33256 0.33260 0.33262 0.33264 0.33269 Eigenvalues --- 0.33273 0.33289 0.33296 0.33312 0.33348 Eigenvalues --- 0.33411 0.33456 0.33554 0.33588 0.33631 Eigenvalues --- 0.33672 0.41038 0.43407 0.49683 0.50442 Eigenvalues --- 0.50449 0.50491 0.50524 0.50678 0.50786 Eigenvalues --- 0.50871 0.52417 0.56280 0.56323 0.56517 Eigenvalues --- 0.56563 0.56595 0.56704 0.56721 0.56746 Eigenvalues --- 0.56756 0.56771 0.56794 0.56813 0.56865 Eigenvalues --- 0.56875 0.56892 0.57528 0.99792 RFO step: Lambda=-2.33763962D-02 EMin= 3.02801713D-03 Quartic linear search produced a step of 0.13945. Iteration 1 RMS(Cart)= 0.16209807 RMS(Int)= 0.00394065 Iteration 2 RMS(Cart)= 0.00932743 RMS(Int)= 0.00076186 Iteration 3 RMS(Cart)= 0.00002705 RMS(Int)= 0.00076179 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00076179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38634 -0.01162 -0.00692 -0.04848 -0.05584 3.33050 R2 3.65853 0.01303 0.00513 0.05873 0.06399 3.72252 R3 3.50174 -0.00622 0.00415 -0.02657 -0.02242 3.47931 R4 3.74974 -0.01958 -0.00405 -0.11377 -0.11782 3.63192 R5 3.57965 -0.00201 0.00362 -0.01081 -0.00719 3.57246 R6 2.76917 -0.00579 0.00026 -0.01838 -0.01815 2.75101 R7 2.88723 -0.00140 0.00433 -0.00172 0.00298 2.89021 R8 2.06769 -0.00018 -0.00186 0.00004 -0.00182 2.06587 R9 2.85125 0.00088 -0.00006 0.00241 0.00235 2.85361 R10 2.86478 -0.00548 -0.00021 -0.01834 -0.01855 2.84623 R11 2.06448 -0.00050 -0.00174 -0.00075 -0.00249 2.06199 R12 2.29456 0.00278 0.00047 0.00286 0.00333 2.29788 R13 2.56129 -0.00208 -0.00051 -0.00370 -0.00421 2.55708 R14 2.70988 0.00433 0.00206 0.00960 0.01167 2.72154 R15 2.86791 0.00017 -0.00166 0.00112 -0.00054 2.86738 R16 2.07270 -0.00105 -0.00209 -0.00277 -0.00486 2.06784 R17 2.07563 -0.00153 -0.00200 -0.00440 -0.00640 2.06923 R18 2.07042 -0.00066 -0.00183 -0.00150 -0.00333 2.06709 R19 2.07153 -0.00080 -0.00163 -0.00202 -0.00365 2.06788 R20 2.07148 -0.00036 -0.00165 -0.00058 -0.00223 2.06925 R21 2.64643 -0.00039 0.00293 -0.00498 -0.00205 2.64438 R22 2.64628 0.00009 0.00306 -0.00385 -0.00079 2.64549 R23 2.63836 -0.00081 0.00290 -0.00557 -0.00267 2.63569 R24 2.05381 -0.00095 -0.00159 -0.00244 -0.00404 2.04977 R25 2.64033 -0.00068 0.00310 -0.00541 -0.00231 2.63802 R26 2.05700 -0.00099 -0.00162 -0.00262 -0.00423 2.05277 R27 2.63927 -0.00068 0.00304 -0.00543 -0.00239 2.63687 R28 2.05681 -0.00107 -0.00164 -0.00286 -0.00450 2.05231 R29 2.63836 -0.00081 0.00295 -0.00550 -0.00256 2.63580 R30 2.05677 -0.00098 -0.00163 -0.00258 -0.00421 2.05256 R31 2.05904 -0.00108 -0.00153 -0.00295 -0.00448 2.05455 R32 2.65813 0.00102 0.00380 -0.00335 0.00068 2.65881 R33 2.66231 -0.00316 0.00431 -0.01132 -0.00679 2.65553 R34 2.63472 -0.00028 0.00287 -0.00424 -0.00136 2.63335 R35 2.04941 -0.00305 -0.00179 -0.00895 -0.01074 2.03867 R36 2.63533 -0.00030 0.00245 -0.00385 -0.00163 2.63370 R37 2.05489 -0.00083 -0.00163 -0.00212 -0.00375 2.05114 R38 2.63704 -0.00020 0.00264 -0.00386 -0.00144 2.63560 R39 2.05636 -0.00100 -0.00164 -0.00264 -0.00428 2.05208 R40 2.63427 -0.00093 0.00289 -0.00575 -0.00286 2.63141 R41 2.05555 -0.00092 -0.00165 -0.00238 -0.00403 2.05153 R42 2.04071 0.00417 -0.00330 0.01297 0.00967 2.05038 R43 2.68300 -0.01242 -0.00358 -0.03935 -0.04278 2.64022 R44 2.67396 -0.00658 0.00269 -0.02072 -0.01780 2.65616 R45 2.64181 -0.00202 0.00133 -0.01008 -0.00884 2.63297 R46 2.04321 0.00170 0.00477 0.01182 0.01660 2.05981 R47 2.63042 0.00312 0.00476 0.00553 0.01007 2.64049 R48 2.05794 -0.00114 -0.00163 -0.00317 -0.00480 2.05314 R49 2.62881 0.00415 0.00563 0.00886 0.01434 2.64315 R50 2.05762 -0.00124 -0.00179 -0.00361 -0.00539 2.05223 R51 2.63602 -0.00048 0.00330 -0.00397 -0.00059 2.63543 R52 2.05839 -0.00138 -0.00156 -0.00388 -0.00544 2.05295 R53 2.03946 0.00582 -0.00397 0.01804 0.01407 2.05353 R54 2.64699 0.00068 0.00315 -0.00296 0.00020 2.64719 R55 2.65388 -0.00234 0.00325 -0.00924 -0.00598 2.64790 R56 2.63648 -0.00073 0.00287 -0.00525 -0.00238 2.63410 R57 2.05835 -0.00097 -0.00137 -0.00263 -0.00400 2.05435 R58 2.64084 -0.00072 0.00297 -0.00538 -0.00242 2.63843 R59 2.05663 -0.00094 -0.00165 -0.00249 -0.00414 2.05249 R60 2.63572 -0.00008 0.00303 -0.00393 -0.00091 2.63481 R61 2.05634 -0.00102 -0.00163 -0.00274 -0.00437 2.05198 R62 2.64221 -0.00058 0.00300 -0.00540 -0.00241 2.63980 R63 2.05767 -0.00115 -0.00169 -0.00318 -0.00486 2.05280 R64 2.05627 -0.00118 -0.00139 -0.00329 -0.00468 2.05158 A1 1.27514 -0.00108 0.00840 0.00567 0.01376 1.28890 A2 1.86320 0.00203 -0.00321 0.02814 0.02518 1.88838 A3 1.47156 0.00515 -0.01541 0.00867 -0.00631 1.46525 A4 2.42092 0.00715 0.00471 0.06022 0.06487 2.48578 A5 1.84053 0.00110 -0.00667 0.01454 0.00823 1.84875 A6 2.55630 0.00633 -0.00431 0.03646 0.03121 2.58752 A7 1.56533 0.00447 -0.00558 0.02988 0.02375 1.58908 A8 1.82536 -0.00636 0.00777 -0.04642 -0.03855 1.78681 A9 1.98990 -0.00894 -0.00209 -0.08476 -0.08735 1.90255 A10 1.59691 -0.00031 0.01391 0.01669 0.02843 1.62534 A11 1.72885 0.00508 -0.00693 0.01099 0.00355 1.73239 A12 1.67280 0.00216 0.01039 0.02180 0.03237 1.70517 A13 1.89218 0.00154 0.00076 0.02588 0.02721 1.91938 A14 1.95593 -0.00100 -0.00466 0.00089 -0.00457 1.95137 A15 1.95865 -0.00171 -0.00245 -0.01940 -0.02277 1.93588 A16 2.02992 0.00123 -0.00043 0.00535 0.00490 2.03481 A17 1.93586 -0.00164 -0.00199 -0.02523 -0.02758 1.90828 A18 1.58814 -0.00575 -0.01183 -0.03380 -0.04532 1.54282 A19 2.07165 0.00482 0.00504 0.02494 0.02968 2.10133 A20 1.93408 -0.00187 -0.00050 -0.02670 -0.02664 1.90744 A21 2.02187 0.00159 0.00596 0.01026 0.01651 2.03839 A22 1.94271 0.00208 0.00332 0.01436 0.01632 1.95903 A23 1.89069 -0.00121 -0.00248 0.00585 0.00321 1.89389 A24 2.19018 -0.00051 0.00030 -0.00204 -0.00195 2.18823 A25 1.95056 -0.00139 0.00171 -0.00606 -0.00456 1.94601 A26 2.14244 0.00190 -0.00184 0.00808 0.00603 2.14848 A27 2.03143 -0.00153 -0.00140 -0.00589 -0.00729 2.02413 A28 1.88788 -0.00154 -0.00264 -0.00813 -0.01089 1.87700 A29 1.91669 -0.00082 -0.00119 -0.01624 -0.01758 1.89911 A30 1.90235 0.00046 0.00293 0.00647 0.00944 1.91179 A31 1.95582 0.00035 -0.00014 -0.00163 -0.00199 1.95383 A32 1.93116 0.00198 0.00169 0.01847 0.02015 1.95130 A33 1.86955 -0.00041 -0.00048 0.00124 0.00075 1.87029 A34 1.93433 -0.00013 -0.00032 -0.00134 -0.00166 1.93267 A35 1.94894 -0.00083 -0.00047 -0.00508 -0.00555 1.94339 A36 1.91589 -0.00021 -0.00095 -0.00068 -0.00163 1.91426 A37 1.88649 0.00034 0.00030 0.00097 0.00125 1.88774 A38 1.89144 0.00020 0.00055 0.00129 0.00184 1.89328 A39 1.88508 0.00070 0.00098 0.00520 0.00617 1.89125 A40 2.12181 0.00050 0.00039 0.00140 0.00178 2.12359 A41 2.08717 -0.00051 -0.00071 -0.00187 -0.00260 2.08457 A42 2.07418 0.00001 0.00032 0.00042 0.00073 2.07491 A43 2.10383 -0.00030 -0.00029 -0.00129 -0.00159 2.10224 A44 2.08580 -0.00032 -0.00073 -0.00235 -0.00310 2.08270 A45 2.09354 0.00061 0.00101 0.00359 0.00459 2.09813 A46 2.09870 0.00033 0.00016 0.00128 0.00145 2.10015 A47 2.09045 -0.00035 -0.00032 -0.00176 -0.00208 2.08836 A48 2.09404 0.00002 0.00016 0.00047 0.00062 2.09466 A49 2.08685 0.00003 -0.00003 -0.00012 -0.00015 2.08670 A50 2.09889 -0.00009 -0.00002 -0.00035 -0.00037 2.09852 A51 2.09745 0.00005 0.00004 0.00046 0.00050 2.09795 A52 2.09550 -0.00003 -0.00001 -0.00023 -0.00025 2.09525 A53 2.09646 0.00011 0.00019 0.00069 0.00087 2.09733 A54 2.09122 -0.00008 -0.00018 -0.00046 -0.00064 2.09058 A55 2.10730 -0.00005 -0.00015 -0.00006 -0.00021 2.10709 A56 2.08689 -0.00041 -0.00046 -0.00260 -0.00306 2.08383 A57 2.08899 0.00046 0.00061 0.00265 0.00326 2.09226 A58 1.99869 0.01220 -0.00596 0.06214 0.05461 2.05330 A59 2.17200 -0.01278 0.01143 -0.04402 -0.03535 2.13665 A60 2.05256 0.00168 -0.00191 0.01311 0.01024 2.06279 A61 2.11730 -0.00189 0.00098 -0.01146 -0.01004 2.10726 A62 2.08842 0.00286 0.00016 0.01715 0.01703 2.10545 A63 2.07746 -0.00097 -0.00113 -0.00570 -0.00713 2.07034 A64 2.09682 0.00054 0.00036 0.00321 0.00361 2.10043 A65 2.08777 -0.00066 -0.00051 -0.00399 -0.00452 2.08325 A66 2.09860 0.00013 0.00015 0.00077 0.00090 2.09950 A67 2.08649 -0.00016 -0.00063 0.00121 0.00037 2.08686 A68 2.09840 0.00017 0.00034 -0.00006 0.00038 2.09877 A69 2.09826 -0.00000 0.00029 -0.00110 -0.00071 2.09755 A70 2.09803 0.00006 0.00056 -0.00044 0.00014 2.09817 A71 2.09592 0.00063 0.00011 0.00416 0.00425 2.10017 A72 2.08924 -0.00069 -0.00066 -0.00373 -0.00440 2.08484 A73 2.11496 -0.00020 0.00062 -0.00536 -0.00427 2.11069 A74 2.10572 -0.00156 0.00177 -0.00745 -0.00597 2.09975 A75 2.06234 0.00175 -0.00241 0.01268 0.01002 2.07236 A76 2.23164 -0.01565 -0.03215 -0.10799 -0.14178 2.08986 A77 2.03777 0.00204 0.02735 0.04893 0.07635 2.11412 A78 1.99382 0.01386 0.00558 0.06877 0.07491 2.06873 A79 2.13671 -0.00468 -0.00008 -0.02858 -0.02863 2.10808 A80 2.09517 -0.00082 -0.00576 -0.01397 -0.01977 2.07540 A81 2.05130 0.00551 0.00584 0.04258 0.04839 2.09969 A82 2.11322 -0.00183 -0.00184 -0.00999 -0.01220 2.10102 A83 2.07473 0.00053 -0.00015 0.00256 0.00259 2.07732 A84 2.09523 0.00130 0.00200 0.00743 0.00960 2.10483 A85 2.06742 0.00151 0.00094 0.01664 0.01715 2.08456 A86 2.10736 -0.00084 -0.00075 -0.00902 -0.00955 2.09781 A87 2.10838 -0.00068 -0.00020 -0.00759 -0.00758 2.10080 A88 2.09491 -0.00123 -0.00011 -0.00105 -0.00127 2.09364 A89 2.09870 0.00136 0.00090 0.00506 0.00601 2.10471 A90 2.08952 -0.00013 -0.00079 -0.00396 -0.00470 2.08482 A91 2.16021 -0.00761 -0.00449 -0.04573 -0.04995 2.11026 A92 2.09191 0.00175 0.00507 0.01072 0.01571 2.10761 A93 2.03051 0.00586 -0.00065 0.03504 0.03417 2.06468 A94 2.07162 -0.00228 -0.00234 -0.00805 -0.01050 2.06112 A95 2.13724 0.00101 0.00228 0.00436 0.00656 2.14380 A96 2.06539 0.00137 0.00001 0.00664 0.00661 2.07200 A97 2.10861 -0.00055 -0.00007 -0.00261 -0.00266 2.10594 A98 2.09140 0.00062 0.00035 0.00333 0.00364 2.09504 A99 2.08318 -0.00006 -0.00028 -0.00073 -0.00104 2.08214 A100 2.10051 -0.00046 0.00019 -0.00183 -0.00164 2.09887 A101 2.08806 0.00004 -0.00037 -0.00022 -0.00061 2.08745 A102 2.09461 0.00041 0.00018 0.00204 0.00221 2.09683 A103 2.08564 0.00017 -0.00016 0.00107 0.00090 2.08654 A104 2.09819 -0.00018 0.00001 -0.00109 -0.00108 2.09711 A105 2.09934 0.00001 0.00015 0.00004 0.00019 2.09954 A106 2.09465 0.00062 0.00018 0.00267 0.00285 2.09750 A107 2.09549 0.00009 0.00015 0.00113 0.00127 2.09676 A108 2.09303 -0.00071 -0.00033 -0.00378 -0.00411 2.08892 A109 2.11152 -0.00116 -0.00015 -0.00596 -0.00609 2.10542 A110 2.09509 0.00054 0.00059 0.00269 0.00326 2.09835 A111 2.07653 0.00062 -0.00043 0.00330 0.00286 2.07940 D1 -0.12693 0.00134 0.00028 0.01621 0.01639 -0.11054 D2 1.64443 0.00174 -0.00399 0.02619 0.02281 1.66724 D3 -2.83145 -0.00350 -0.00072 -0.02067 -0.02045 -2.85190 D4 -1.33432 0.00063 0.00234 0.00370 0.00541 -1.32891 D5 0.12020 -0.00157 -0.00037 -0.01635 -0.01634 0.10386 D6 2.22218 -0.00174 0.00102 -0.01742 -0.01656 2.20562 D7 -1.85712 -0.00107 0.00136 -0.01282 -0.01200 -1.86912 D8 -1.68105 -0.00323 -0.00069 -0.04397 -0.04419 -1.72524 D9 0.42092 -0.00340 0.00069 -0.04504 -0.04440 0.37652 D10 2.62481 -0.00273 0.00104 -0.04044 -0.03984 2.58496 D11 0.98729 -0.00191 -0.01264 -0.04350 -0.05568 0.93162 D12 3.08927 -0.00208 -0.01126 -0.04458 -0.05590 3.03337 D13 -0.99003 -0.00140 -0.01091 -0.03998 -0.05134 -1.04137 D14 2.59712 0.00462 0.00453 0.03378 0.03889 2.63601 D15 -1.58409 0.00445 0.00592 0.03270 0.03867 -1.54542 D16 0.61979 0.00512 0.00626 0.03731 0.04323 0.66302 D17 -0.28417 -0.00099 -0.00632 -0.04261 -0.04890 -0.33307 D18 2.48200 0.00323 0.00256 0.05639 0.05895 2.54094 D19 1.05201 -0.00144 0.00033 -0.02705 -0.02659 1.02542 D20 -2.46501 0.00277 0.00921 0.07195 0.08126 -2.38375 D21 -1.82638 -0.00516 0.00853 -0.04537 -0.03607 -1.86245 D22 0.93978 -0.00095 0.01742 0.05362 0.07178 1.01157 D23 2.74003 0.00124 -0.01033 -0.01392 -0.02513 2.71491 D24 -0.77699 0.00546 -0.00145 0.08507 0.08272 -0.69427 D25 -0.09937 0.00177 0.00177 0.02005 0.02006 -0.07931 D26 -3.01376 -0.00161 -0.00563 -0.04555 -0.04984 -3.06360 D27 -0.92206 0.00299 0.00857 0.04394 0.05139 -0.87067 D28 2.44674 -0.00039 0.00117 -0.02165 -0.01851 2.42823 D29 1.74837 0.00531 -0.00484 0.05261 0.04597 1.79433 D30 -1.16602 0.00193 -0.01224 -0.01299 -0.02393 -1.18995 D31 -2.52237 -0.00509 -0.00299 -0.03796 -0.04246 -2.56483 D32 0.84643 -0.00847 -0.01039 -0.10356 -0.11236 0.73407 D33 -0.35484 -0.00236 -0.00072 -0.03203 -0.03295 -0.38778 D34 2.64103 -0.00143 -0.00114 -0.00757 -0.00897 2.63206 D35 -1.46137 -0.00219 -0.00456 -0.04465 -0.04997 -1.51134 D36 1.53450 -0.00126 -0.00499 -0.02019 -0.02600 1.50850 D37 2.95754 -0.00432 0.00592 -0.06361 -0.05758 2.89996 D38 -0.32978 -0.00339 0.00550 -0.03915 -0.03361 -0.36338 D39 1.09522 0.00430 -0.00890 -0.00650 -0.01445 1.08077 D40 -2.19210 0.00524 -0.00933 0.01796 0.00953 -2.18257 D41 0.15486 -0.00102 0.00019 -0.01661 -0.01671 0.13816 D42 -1.86572 -0.00048 -0.00146 -0.01172 -0.01414 -1.87986 D43 2.27507 0.00118 0.00372 0.00155 0.00492 2.27999 D44 -0.14148 0.00206 0.00023 0.01981 0.01952 -0.12196 D45 -2.28512 -0.00069 -0.00089 0.00733 0.00648 -2.27864 D46 1.82805 -0.00208 -0.00473 -0.02118 -0.02635 1.80169 D47 1.82433 0.00434 0.00545 0.05383 0.05869 1.88302 D48 -0.31931 0.00160 0.00433 0.04134 0.04565 -0.27366 D49 -2.48932 0.00021 0.00049 0.01283 0.01281 -2.47651 D50 -2.20370 0.00143 -0.00039 0.00331 0.00251 -2.20119 D51 1.93584 -0.00131 -0.00151 -0.00918 -0.01053 1.92532 D52 -0.23417 -0.00270 -0.00535 -0.03769 -0.04336 -0.27753 D53 -0.51328 -0.00076 -0.00425 0.00158 -0.00256 -0.51584 D54 2.63612 -0.00042 -0.00385 0.01031 0.00657 2.64270 D55 1.38638 0.00205 0.00562 0.03295 0.03853 1.42491 D56 -1.74740 0.00239 0.00602 0.04168 0.04767 -1.69973 D57 -2.63073 -0.00088 -0.00037 -0.01440 -0.01484 -2.64557 D58 0.51868 -0.00054 0.00003 -0.00566 -0.00570 0.51297 D59 -1.57996 0.00150 0.00660 0.01577 0.02239 -1.55757 D60 1.56087 0.00080 -0.00067 -0.00865 -0.00927 1.55159 D61 0.28207 -0.00173 -0.00136 -0.00487 -0.00593 0.27614 D62 -2.86029 -0.00243 -0.00863 -0.02929 -0.03760 -2.89789 D63 2.47877 0.00126 0.00540 0.02714 0.03219 2.51096 D64 -0.66359 0.00056 -0.00187 0.00272 0.00052 -0.66307 D65 3.06086 0.00267 0.00806 0.06902 0.07712 3.13798 D66 -0.08148 0.00199 0.00095 0.04537 0.04629 -0.03518 D67 -3.12054 0.00118 0.00204 0.01993 0.02185 -3.09868 D68 -0.98117 0.00013 -0.00063 0.00269 0.00221 -0.97895 D69 1.06194 -0.00057 -0.00017 -0.00132 -0.00152 1.06041 D70 -0.97343 -0.00095 -0.00241 -0.01904 -0.02143 -0.99486 D71 1.13089 -0.00117 -0.00257 -0.02216 -0.02470 1.10619 D72 -3.06219 -0.00098 -0.00228 -0.01937 -0.02161 -3.08380 D73 -3.08873 0.00089 0.00100 0.00773 0.00871 -3.08002 D74 -0.98441 0.00067 0.00084 0.00461 0.00544 -0.97897 D75 1.10569 0.00086 0.00113 0.00741 0.00853 1.11422 D76 1.10918 -0.00017 0.00055 -0.00530 -0.00477 1.10441 D77 -3.06968 -0.00039 0.00039 -0.00842 -0.00805 -3.07773 D78 -0.97958 -0.00020 0.00068 -0.00562 -0.00496 -0.98453 D79 -3.13533 0.00061 0.00092 0.01383 0.01477 -3.12056 D80 0.01156 0.00107 0.00169 0.02381 0.02548 0.03704 D81 -0.00149 0.00027 0.00051 0.00515 0.00567 0.00417 D82 -3.13779 0.00073 0.00129 0.01512 0.01638 -3.12141 D83 3.13456 -0.00070 -0.00113 -0.01582 -0.01695 3.11762 D84 -0.00605 -0.00057 -0.00086 -0.01322 -0.01408 -0.02012 D85 0.00057 -0.00037 -0.00074 -0.00733 -0.00808 -0.00750 D86 -3.14004 -0.00025 -0.00047 -0.00473 -0.00520 3.13794 D87 0.00019 -0.00002 -0.00004 -0.00021 -0.00025 -0.00006 D88 -3.13980 0.00016 0.00027 0.00352 0.00379 -3.13602 D89 3.13646 -0.00049 -0.00081 -0.01025 -0.01108 3.12538 D90 -0.00353 -0.00031 -0.00051 -0.00652 -0.00705 -0.01057 D91 0.00205 -0.00013 -0.00022 -0.00264 -0.00287 -0.00081 D92 -3.13799 0.00008 0.00015 0.00168 0.00182 -3.13616 D93 -3.14115 -0.00031 -0.00053 -0.00639 -0.00692 3.13512 D94 0.00200 -0.00010 -0.00016 -0.00207 -0.00223 -0.00023 D95 -0.00297 0.00003 -0.00001 0.00049 0.00048 -0.00248 D96 3.14107 0.00020 0.00031 0.00402 0.00434 -3.13778 D97 3.13707 -0.00018 -0.00037 -0.00382 -0.00420 3.13287 D98 -0.00208 -0.00001 -0.00005 -0.00029 -0.00035 -0.00243 D99 0.00166 0.00022 0.00049 0.00456 0.00505 0.00671 D100 -3.14091 0.00010 0.00022 0.00195 0.00216 -3.13875 D101 3.14082 0.00006 0.00018 0.00104 0.00121 -3.14115 D102 -0.00176 -0.00007 -0.00010 -0.00157 -0.00167 -0.00343 D103 2.77618 0.00215 0.01075 0.10120 0.11427 2.89045 D104 -0.36635 0.00173 0.00963 0.08579 0.09728 -0.26906 D105 -0.01721 0.00177 -0.00107 0.02347 0.02207 0.00487 D106 3.12345 0.00135 -0.00219 0.00807 0.00508 3.12854 D107 -2.74199 -0.00746 -0.00785 -0.12992 -0.13583 -2.87782 D108 0.41930 -0.00664 -0.00477 -0.12228 -0.12554 0.29377 D109 0.01363 -0.00121 0.00042 -0.01913 -0.01882 -0.00519 D110 -3.10826 -0.00039 0.00350 -0.01149 -0.00852 -3.11679 D111 0.00384 -0.00134 0.00038 -0.01670 -0.01579 -0.01195 D112 -3.13684 -0.00064 0.00001 -0.01060 -0.01046 3.13589 D113 -3.13682 -0.00094 0.00150 -0.00140 0.00085 -3.13598 D114 0.00568 -0.00023 0.00113 0.00470 0.00618 0.01186 D115 0.01358 0.00028 0.00100 0.00463 0.00552 0.01909 D116 -3.13677 0.00071 0.00015 0.01094 0.01092 -3.12586 D117 -3.12893 -0.00043 0.00137 -0.00151 0.00012 -3.12881 D118 0.00391 -0.00000 0.00052 0.00480 0.00553 0.00943 D119 -0.01710 0.00025 -0.00164 -0.00042 -0.00228 -0.01938 D120 3.12634 0.00009 -0.00153 0.00226 0.00084 3.12718 D121 3.13324 -0.00018 -0.00079 -0.00674 -0.00768 3.12556 D122 -0.00650 -0.00035 -0.00068 -0.00406 -0.00456 -0.01106 D123 0.00332 0.00024 0.00092 0.00807 0.00926 0.01258 D124 3.12568 -0.00060 -0.00210 0.00040 -0.00105 3.12463 D125 -3.14012 0.00041 0.00081 0.00541 0.00618 -3.13394 D126 -0.01775 -0.00043 -0.00221 -0.00226 -0.00413 -0.02189 D127 -2.91326 -0.00326 -0.00915 -0.07377 -0.07908 -2.99234 D128 0.22436 -0.00251 -0.00823 -0.06412 -0.06988 0.15448 D129 0.00592 -0.00113 0.00048 -0.01103 -0.00990 -0.00398 D130 -3.13965 -0.00039 0.00140 -0.00138 -0.00070 -3.14034 D131 2.93324 0.00047 -0.00064 0.04383 0.04982 2.98306 D132 -0.24545 0.00057 -0.00353 0.04575 0.04814 -0.19731 D133 -0.01207 0.00122 0.00044 0.01026 0.00899 -0.00308 D134 3.09242 0.00132 -0.00244 0.01218 0.00731 3.09973 D135 0.00566 0.00054 -0.00060 0.00728 0.00691 0.01256 D136 3.14134 0.00055 0.00023 0.00698 0.00679 -3.13506 D137 -3.13206 -0.00017 -0.00144 -0.00202 -0.00227 -3.13433 D138 0.00362 -0.00016 -0.00061 -0.00233 -0.00239 0.00123 D139 -0.01159 0.00015 -0.00018 -0.00130 -0.00233 -0.01392 D140 3.13771 -0.00024 0.00035 -0.00523 -0.00518 3.13252 D141 3.13598 0.00014 -0.00101 -0.00098 -0.00219 3.13380 D142 0.00210 -0.00025 -0.00047 -0.00490 -0.00504 -0.00294 D143 0.00568 -0.00010 0.00104 0.00019 0.00120 0.00688 D144 -3.12456 -0.00056 0.00063 -0.00510 -0.00334 -3.12790 D145 3.13956 0.00029 0.00051 0.00411 0.00405 -3.13957 D146 0.00932 -0.00017 0.00010 -0.00118 -0.00049 0.00883 D147 0.00660 -0.00071 -0.00126 -0.00546 -0.00500 0.00160 D148 -3.09909 -0.00074 0.00148 -0.00692 -0.00306 -3.10215 D149 3.13690 -0.00025 -0.00084 -0.00014 -0.00044 3.13646 D150 0.03121 -0.00027 0.00190 -0.00160 0.00150 0.03271 D151 3.00618 0.00074 0.00090 0.01714 0.01796 3.02414 D152 -0.13656 0.00025 -0.00036 0.00755 0.00712 -0.12944 D153 0.00425 -0.00014 0.00111 -0.00618 -0.00508 -0.00083 D154 -3.13848 -0.00064 -0.00015 -0.01576 -0.01592 3.12878 D155 -3.00807 -0.00071 -0.00085 -0.02115 -0.02214 -3.03021 D156 0.12318 -0.00052 -0.00034 -0.01723 -0.01769 0.10549 D157 -0.01171 -0.00006 -0.00146 0.00205 0.00062 -0.01109 D158 3.11954 0.00012 -0.00095 0.00598 0.00507 3.12461 D159 0.00410 0.00021 -0.00021 0.00541 0.00518 0.00928 D160 -3.13992 -0.00010 -0.00065 -0.00114 -0.00178 3.14149 D161 -3.13635 0.00070 0.00105 0.01494 0.01594 -3.12041 D162 0.00282 0.00039 0.00061 0.00840 0.00898 0.01179 D163 -0.00513 -0.00005 -0.00038 -0.00030 -0.00068 -0.00581 D164 3.14071 -0.00024 -0.00031 -0.00519 -0.00550 3.13521 D165 3.13889 0.00025 0.00007 0.00627 0.00633 -3.13796 D166 0.00155 0.00006 0.00014 0.00138 0.00151 0.00306 D167 -0.00225 -0.00016 0.00003 -0.00383 -0.00380 -0.00605 D168 -3.13630 -0.00024 0.00009 -0.00639 -0.00632 3.14057 D169 3.13509 0.00003 -0.00004 0.00106 0.00102 3.13611 D170 0.00104 -0.00005 0.00003 -0.00150 -0.00150 -0.00046 D171 0.01082 0.00021 0.00091 0.00292 0.00380 0.01462 D172 -3.12054 0.00003 0.00040 -0.00096 -0.00060 -3.12114 D173 -3.13830 0.00030 0.00084 0.00550 0.00633 -3.13197 D174 0.01353 0.00012 0.00033 0.00162 0.00193 0.01545 Item Value Threshold Converged? Maximum Force 0.019579 0.000450 NO RMS Force 0.003023 0.000300 NO Maximum Displacement 0.847478 0.001800 NO RMS Displacement 0.165963 0.001200 NO Predicted change in Energy=-1.380559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.481708 -0.352482 -0.104370 2 8 0 0.738748 -1.286418 -0.967152 3 6 0 1.777506 -0.272117 -1.074173 4 6 0 1.125421 0.784059 -0.180618 5 6 0 1.043875 2.183285 -0.732011 6 8 0 1.194381 2.489959 -1.899025 7 8 0 0.737618 3.079915 0.234051 8 6 0 0.639496 4.453290 -0.188241 9 6 0 0.352821 5.291279 1.043807 10 1 0 -0.556283 4.945564 1.544343 11 1 0 1.177599 5.240078 1.761136 12 1 0 0.212609 6.337757 0.753544 13 1 0 1.578560 4.742264 -0.669952 14 1 0 -0.151783 4.549934 -0.938933 15 1 0 1.583263 0.827746 0.808878 16 1 0 1.849982 0.080688 -2.106349 17 6 0 3.121837 -0.796905 -0.629581 18 6 0 3.235127 -1.799377 0.340154 19 6 0 4.490659 -2.247691 0.750001 20 6 0 5.649700 -1.700719 0.196642 21 6 0 5.544939 -0.701454 -0.771635 22 6 0 4.288646 -0.256859 -1.183399 23 1 0 4.210234 0.520010 -1.939958 24 1 0 6.440210 -0.271451 -1.211345 25 1 0 6.626480 -2.054480 0.513228 26 1 0 4.563498 -3.030193 1.499924 27 1 0 2.335599 -2.236196 0.760386 28 6 0 -1.652975 0.345110 -1.341875 29 6 0 -1.223653 0.415359 -2.679914 30 6 0 -2.134719 0.644606 -3.709126 31 6 0 -3.491577 0.794062 -3.428079 32 6 0 -3.931024 0.735638 -2.105707 33 6 0 -3.023203 0.506312 -1.075039 34 1 0 -3.388775 0.481417 -0.053771 35 1 0 -4.983309 0.863803 -1.871520 36 1 0 -4.202098 0.958086 -4.232728 37 1 0 -1.778319 0.699887 -4.732867 38 1 0 -0.179236 0.309117 -2.928411 39 6 0 -1.248671 -2.076065 0.262828 40 6 0 -0.684227 -3.221041 -0.305014 41 6 0 -1.320172 -4.456365 -0.200840 42 6 0 -2.544704 -4.567011 0.463004 43 6 0 -3.120282 -3.429181 1.037815 44 6 0 -2.475590 -2.196564 0.937960 45 1 0 -2.927926 -1.337582 1.426243 46 1 0 -4.065440 -3.496140 1.569233 47 1 0 -3.041869 -5.529823 0.535130 48 1 0 -0.852616 -5.329262 -0.647907 49 1 0 0.267683 -3.134936 -0.829006 50 6 0 -0.919818 0.321890 1.606519 51 6 0 -0.351806 -0.299861 2.725947 52 6 0 -0.524741 0.236204 4.000974 53 6 0 -1.278473 1.397839 4.179443 54 6 0 -1.851624 2.022492 3.072500 55 6 0 -1.666298 1.492914 1.793209 56 1 0 -2.104156 2.003620 0.941093 57 1 0 -2.440671 2.926192 3.200526 58 1 0 -1.417076 1.810711 5.174137 59 1 0 -0.076768 -0.260103 4.856941 60 1 0 0.221437 -1.215900 2.607254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1331006 0.1183652 0.0988443 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3615.0178145992 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994118 -0.008733 0.012782 -0.107193 Ang= -12.44 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.32738986 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.016156782 0.018143471 0.007210984 2 8 0.032480616 -0.009102027 -0.010364673 3 6 -0.006418798 0.000563341 -0.001389060 4 6 0.011467598 -0.004431528 0.005137506 5 6 -0.005711801 0.000073716 -0.000410713 6 8 0.001334976 -0.000750997 0.001408797 7 8 -0.001028884 0.001708853 0.002883510 8 6 0.002333639 -0.001198622 -0.001722622 9 6 0.000109916 -0.000204986 -0.000147756 10 1 -0.000360308 0.000008813 -0.000440007 11 1 -0.000167176 0.000208100 0.000469931 12 1 0.000383642 -0.000023317 -0.000315402 13 1 0.000435173 -0.000139730 0.000274552 14 1 -0.001277970 0.000231421 0.000361670 15 1 -0.002169483 0.001525685 -0.001335730 16 1 0.000799308 -0.001154498 -0.000175436 17 6 0.000351944 -0.000345925 0.000990637 18 6 0.000520715 0.000259641 -0.000238682 19 6 0.000155568 0.000180486 0.000135861 20 6 -0.000198433 0.000134761 -0.000106234 21 6 0.000029459 -0.000096115 -0.000413486 22 6 0.000571605 0.000242849 -0.000094290 23 1 0.000094035 -0.000613104 0.000065596 24 1 0.000432880 -0.000156292 0.000348993 25 1 0.000175665 0.000409097 0.000326611 26 1 -0.000306271 0.000498796 0.000154471 27 1 -0.000898490 0.000054687 0.000259951 28 6 -0.007659060 -0.002548708 0.007920995 29 6 0.000950099 0.001051721 -0.004214642 30 6 0.000573265 -0.000585392 -0.000992985 31 6 0.000189103 -0.000388755 -0.000226739 32 6 0.001197979 -0.000693783 -0.000673071 33 6 0.003166852 0.002806418 -0.002646775 34 1 -0.002327536 0.000088359 0.002175704 35 1 -0.000482174 -0.000188831 -0.000475594 36 1 -0.000146493 -0.000535616 -0.000123764 37 1 0.000158028 -0.000583787 0.000351730 38 1 0.000001539 0.001489881 0.003027078 39 6 0.004422034 -0.010507744 -0.009071494 40 6 -0.004131960 0.002596676 0.010617050 41 6 -0.004255194 0.001489988 -0.002742186 42 6 0.001634497 -0.000217029 0.000406649 43 6 0.000169139 0.000301392 0.002651522 44 6 0.000857780 0.003033983 0.000580504 45 1 0.000785785 -0.001293705 0.000835233 46 1 -0.000983575 0.000114540 0.000113822 47 1 -0.000901271 0.000221787 -0.000235755 48 1 -0.001418182 0.000285060 0.000159459 49 1 -0.010997198 0.001790866 -0.005211712 50 6 0.001103457 -0.007539406 -0.003710219 51 6 -0.000839156 0.000355293 -0.000411319 52 6 -0.000223095 0.000579033 -0.000140507 53 6 -0.000063799 -0.000082907 -0.000037538 54 6 -0.000197822 0.000722690 0.000047748 55 6 0.001594494 0.000476963 0.000028199 56 1 0.000995298 0.000742879 0.000011132 57 1 -0.000033937 -0.000190186 -0.000749467 58 1 0.000111537 0.000368236 -0.000465788 59 1 0.000090863 0.000664908 0.000002154 60 1 -0.000323636 0.000148602 0.000325599 ------------------------------------------------------------------- Cartesian Forces: Max 0.032480616 RMS 0.004096723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035669833 RMS 0.003657532 Search for a local minimum. Step number 5 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.82D-03 DEPred=-1.38D-02 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 1.4270D+00 1.5949D+00 Trust test= 7.11D-01 RLast= 5.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00438 0.00532 0.00562 0.00617 Eigenvalues --- 0.00637 0.00702 0.00963 0.01510 0.01670 Eigenvalues --- 0.01751 0.01788 0.01856 0.01961 0.02177 Eigenvalues --- 0.02708 0.02826 0.02836 0.02841 0.02842 Eigenvalues --- 0.02846 0.02849 0.02850 0.02850 0.02853 Eigenvalues --- 0.02855 0.02855 0.02855 0.02856 0.02856 Eigenvalues --- 0.02856 0.02857 0.02858 0.02858 0.02858 Eigenvalues --- 0.02859 0.02859 0.02861 0.02862 0.02862 Eigenvalues --- 0.02862 0.02863 0.02863 0.02864 0.02865 Eigenvalues --- 0.02865 0.02882 0.03002 0.03643 0.04106 Eigenvalues --- 0.04437 0.04861 0.05257 0.05479 0.05550 Eigenvalues --- 0.05632 0.05784 0.06849 0.08149 0.09234 Eigenvalues --- 0.10575 0.11354 0.13008 0.13639 0.13823 Eigenvalues --- 0.14258 0.15965 0.15986 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16081 0.16171 0.19053 Eigenvalues --- 0.20181 0.21910 0.21996 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22004 0.22025 Eigenvalues --- 0.22776 0.23076 0.23137 0.23210 0.23393 Eigenvalues --- 0.23479 0.23876 0.24212 0.24809 0.24990 Eigenvalues --- 0.24995 0.24997 0.25053 0.27374 0.28936 Eigenvalues --- 0.29103 0.29970 0.30733 0.31801 0.31832 Eigenvalues --- 0.31860 0.32128 0.32207 0.32227 0.32244 Eigenvalues --- 0.32291 0.32595 0.33243 0.33246 0.33255 Eigenvalues --- 0.33259 0.33262 0.33263 0.33268 0.33270 Eigenvalues --- 0.33279 0.33294 0.33304 0.33318 0.33356 Eigenvalues --- 0.33418 0.33458 0.33579 0.33588 0.33667 Eigenvalues --- 0.35096 0.41467 0.43294 0.50436 0.50499 Eigenvalues --- 0.50502 0.50598 0.50670 0.50702 0.50786 Eigenvalues --- 0.52355 0.52564 0.56280 0.56415 0.56520 Eigenvalues --- 0.56593 0.56620 0.56700 0.56729 0.56748 Eigenvalues --- 0.56757 0.56791 0.56806 0.56852 0.56864 Eigenvalues --- 0.56875 0.57259 0.58083 0.99759 RFO step: Lambda=-1.67311379D-02 EMin= 3.02803971D-03 Quartic linear search produced a step of -0.17348. Iteration 1 RMS(Cart)= 0.13315625 RMS(Int)= 0.00296844 Iteration 2 RMS(Cart)= 0.00709279 RMS(Int)= 0.00047498 Iteration 3 RMS(Cart)= 0.00001766 RMS(Int)= 0.00047495 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33050 -0.00277 0.00969 -0.03810 -0.02840 3.30211 R2 3.72252 0.00870 -0.01110 0.07023 0.05868 3.78121 R3 3.47931 -0.00085 0.00389 -0.00698 -0.00309 3.47622 R4 3.63192 0.01292 0.02044 0.00245 0.02289 3.65480 R5 3.57246 0.00171 0.00125 -0.00138 -0.00014 3.57233 R6 2.75101 -0.00789 0.00315 -0.03407 -0.03042 2.72059 R7 2.89021 -0.00595 -0.00052 -0.01960 -0.02002 2.87019 R8 2.06587 0.00125 0.00032 0.00211 0.00243 2.06830 R9 2.85361 0.00165 -0.00041 0.00427 0.00386 2.85746 R10 2.84623 -0.00361 0.00322 -0.01855 -0.01533 2.83089 R11 2.06199 0.00099 0.00043 0.00172 0.00215 2.06415 R12 2.29788 0.00154 -0.00058 0.00311 0.00253 2.30042 R13 2.55708 -0.00080 0.00073 -0.00345 -0.00272 2.55436 R14 2.72154 0.00235 -0.00202 0.01050 0.00847 2.73002 R15 2.86738 0.00034 0.00009 0.00116 0.00125 2.86863 R16 2.06784 0.00053 0.00084 -0.00121 -0.00036 2.06748 R17 2.06923 0.00022 0.00111 -0.00283 -0.00172 2.06751 R18 2.06709 0.00054 0.00058 -0.00025 0.00033 2.06742 R19 2.06788 0.00022 0.00063 -0.00119 -0.00055 2.06733 R20 2.06925 0.00043 0.00039 0.00015 0.00054 2.06979 R21 2.64438 0.00097 0.00035 -0.00054 -0.00018 2.64420 R22 2.64549 0.00074 0.00014 -0.00015 -0.00001 2.64548 R23 2.63569 0.00067 0.00046 -0.00136 -0.00089 2.63480 R24 2.04977 0.00066 0.00070 -0.00068 0.00002 2.04979 R25 2.63802 0.00028 0.00040 -0.00161 -0.00121 2.63681 R26 2.05277 0.00060 0.00073 -0.00099 -0.00026 2.05251 R27 2.63687 0.00070 0.00042 -0.00114 -0.00073 2.63615 R28 2.05231 0.00055 0.00078 -0.00126 -0.00048 2.05183 R29 2.63580 0.00037 0.00044 -0.00166 -0.00122 2.63459 R30 2.05256 0.00057 0.00073 -0.00104 -0.00031 2.05225 R31 2.05455 0.00056 0.00078 -0.00127 -0.00050 2.05406 R32 2.65881 -0.00179 -0.00012 -0.00238 -0.00226 2.65655 R33 2.65553 -0.00005 0.00118 -0.00404 -0.00263 2.65290 R34 2.63335 0.00143 0.00024 0.00027 0.00050 2.63385 R35 2.03867 0.00266 0.00186 -0.00077 0.00110 2.03977 R36 2.63370 0.00052 0.00028 -0.00110 -0.00106 2.63264 R37 2.05114 0.00069 0.00065 -0.00050 0.00016 2.05129 R38 2.63560 0.00060 0.00025 -0.00061 -0.00060 2.63501 R39 2.05208 0.00057 0.00074 -0.00104 -0.00030 2.05178 R40 2.63141 0.00135 0.00050 -0.00048 0.00001 2.63142 R41 2.05153 0.00069 0.00070 -0.00066 0.00004 2.05157 R42 2.05038 -0.00069 -0.00168 0.00170 0.00003 2.05040 R43 2.64022 0.01445 0.00742 0.00258 0.01004 2.65026 R44 2.65616 0.00086 0.00309 -0.00558 -0.00246 2.65370 R45 2.63297 0.00530 0.00153 0.00229 0.00383 2.63680 R46 2.05981 -0.01129 -0.00288 -0.01356 -0.01644 2.04337 R47 2.64049 -0.00476 -0.00175 -0.00385 -0.00565 2.63484 R48 2.05314 0.00059 0.00083 -0.00123 -0.00039 2.05275 R49 2.64315 -0.00489 -0.00249 -0.00251 -0.00504 2.63812 R50 2.05223 0.00086 0.00094 -0.00112 -0.00019 2.05204 R51 2.63543 0.00069 0.00010 -0.00101 -0.00091 2.63452 R52 2.05295 0.00055 0.00094 -0.00175 -0.00080 2.05215 R53 2.05353 -0.00061 -0.00244 0.00313 0.00069 2.05422 R54 2.64719 0.00182 -0.00004 0.00173 0.00169 2.64888 R55 2.64790 0.00106 0.00104 -0.00254 -0.00151 2.64639 R56 2.63410 0.00103 0.00041 -0.00066 -0.00024 2.63385 R57 2.05435 0.00043 0.00069 -0.00127 -0.00058 2.05378 R58 2.63843 0.00007 0.00042 -0.00207 -0.00164 2.63678 R59 2.05249 0.00064 0.00072 -0.00087 -0.00015 2.05234 R60 2.63481 0.00012 0.00016 -0.00096 -0.00080 2.63401 R61 2.05198 0.00060 0.00076 -0.00109 -0.00033 2.05164 R62 2.63980 0.00126 0.00042 -0.00062 -0.00020 2.63959 R63 2.05280 0.00074 0.00084 -0.00116 -0.00032 2.05249 R64 2.05158 -0.00063 0.00081 -0.00378 -0.00296 2.04862 A1 1.28890 -0.00732 -0.00239 -0.01958 -0.02166 1.26724 A2 1.88838 -0.00280 -0.00437 -0.01260 -0.01737 1.87101 A3 1.46525 0.01733 0.00110 0.07908 0.07899 1.54424 A4 2.48578 0.00303 -0.01125 0.04974 0.03661 2.52240 A5 1.84875 -0.00362 -0.00143 -0.03490 -0.03670 1.81205 A6 2.58752 0.01216 -0.00541 0.08000 0.07451 2.66203 A7 1.58908 0.00621 -0.00412 0.00635 0.00270 1.59178 A8 1.78681 -0.00690 0.00669 -0.03658 -0.02946 1.75735 A9 1.90255 -0.00085 0.01515 -0.04527 -0.03050 1.87205 A10 1.62534 -0.00797 -0.00493 0.00916 0.00208 1.62743 A11 1.73239 0.00854 -0.00062 0.03271 0.03205 1.76444 A12 1.70517 -0.00318 -0.00562 0.00591 0.00032 1.70550 A13 1.91938 -0.00002 -0.00472 0.01910 0.01459 1.93397 A14 1.95137 0.00283 0.00079 0.01062 0.01119 1.96256 A15 1.93588 -0.00063 0.00395 -0.01772 -0.01361 1.92226 A16 2.03481 0.00139 -0.00085 0.00668 0.00568 2.04049 A17 1.90828 -0.00055 0.00478 -0.01978 -0.01505 1.89323 A18 1.54282 0.00239 0.00786 -0.01498 -0.00762 1.53520 A19 2.10133 -0.00052 -0.00515 0.00634 0.00109 2.10242 A20 1.90744 -0.00208 0.00462 -0.03100 -0.02594 1.88151 A21 2.03839 -0.00267 -0.00286 -0.00251 -0.00497 2.03342 A22 1.95903 0.00081 -0.00283 0.02314 0.02019 1.97922 A23 1.89389 0.00193 -0.00056 0.01425 0.01337 1.90726 A24 2.18823 0.00013 0.00034 -0.00113 -0.00078 2.18745 A25 1.94601 -0.00076 0.00079 -0.00547 -0.00467 1.94133 A26 2.14848 0.00066 -0.00105 0.00613 0.00509 2.15357 A27 2.02413 0.00036 0.00127 -0.00275 -0.00149 2.02264 A28 1.87700 0.00021 0.00189 -0.00585 -0.00395 1.87305 A29 1.89911 0.00011 0.00305 -0.01116 -0.00811 1.89100 A30 1.91179 -0.00094 -0.00164 -0.00094 -0.00258 1.90921 A31 1.95383 -0.00009 0.00034 -0.00046 -0.00013 1.95370 A32 1.95130 0.00052 -0.00350 0.01501 0.01151 1.96281 A33 1.87029 0.00015 -0.00013 0.00273 0.00257 1.87286 A34 1.93267 0.00016 0.00029 -0.00042 -0.00013 1.93253 A35 1.94339 -0.00072 0.00096 -0.00641 -0.00544 1.93794 A36 1.91426 0.00043 0.00028 0.00144 0.00172 1.91598 A37 1.88774 0.00018 -0.00022 0.00081 0.00059 1.88833 A38 1.89328 -0.00018 -0.00032 0.00072 0.00040 1.89368 A39 1.89125 0.00014 -0.00107 0.00411 0.00304 1.89429 A40 2.12359 0.00069 -0.00031 0.00247 0.00215 2.12574 A41 2.08457 -0.00047 0.00045 -0.00273 -0.00229 2.08227 A42 2.07491 -0.00023 -0.00013 0.00011 -0.00002 2.07489 A43 2.10224 0.00011 0.00028 -0.00067 -0.00039 2.10185 A44 2.08270 0.00020 0.00054 -0.00102 -0.00049 2.08221 A45 2.09813 -0.00031 -0.00080 0.00154 0.00073 2.09886 A46 2.10015 -0.00006 -0.00025 0.00062 0.00038 2.10052 A47 2.08836 0.00006 0.00036 -0.00100 -0.00064 2.08772 A48 2.09466 0.00000 -0.00011 0.00036 0.00025 2.09491 A49 2.08670 0.00004 0.00003 0.00000 0.00002 2.08673 A50 2.09852 -0.00007 0.00006 -0.00047 -0.00041 2.09811 A51 2.09795 0.00003 -0.00009 0.00045 0.00036 2.09831 A52 2.09525 0.00012 0.00004 0.00010 0.00014 2.09540 A53 2.09733 -0.00006 -0.00015 0.00036 0.00021 2.09755 A54 2.09058 -0.00006 0.00011 -0.00048 -0.00037 2.09021 A55 2.10709 0.00002 0.00004 -0.00022 -0.00018 2.10691 A56 2.08383 -0.00007 0.00053 -0.00192 -0.00139 2.08244 A57 2.09226 0.00005 -0.00057 0.00213 0.00156 2.09382 A58 2.05330 0.00175 -0.00947 0.03028 0.01877 2.07206 A59 2.13665 -0.00179 0.00613 -0.00461 -0.00056 2.13609 A60 2.06279 0.00056 -0.00178 0.00533 0.00260 2.06539 A61 2.10726 0.00018 0.00174 -0.00407 -0.00179 2.10547 A62 2.10545 -0.00095 -0.00295 0.00511 0.00189 2.10734 A63 2.07034 0.00077 0.00124 -0.00119 -0.00022 2.07012 A64 2.10043 -0.00010 -0.00063 0.00163 0.00106 2.10148 A65 2.08325 0.00014 0.00078 -0.00197 -0.00121 2.08204 A66 2.09950 -0.00005 -0.00016 0.00033 0.00015 2.09965 A67 2.08686 -0.00035 -0.00006 -0.00112 -0.00137 2.08549 A68 2.09877 0.00016 -0.00007 0.00077 0.00080 2.09958 A69 2.09755 0.00019 0.00012 0.00035 0.00057 2.09812 A70 2.09817 -0.00005 -0.00002 0.00123 0.00125 2.09942 A71 2.10017 -0.00008 -0.00074 0.00138 0.00062 2.10079 A72 2.08484 0.00012 0.00076 -0.00262 -0.00188 2.08296 A73 2.11069 -0.00025 0.00074 -0.00308 -0.00181 2.10888 A74 2.09975 -0.00001 0.00104 -0.00015 0.00060 2.10035 A75 2.07236 0.00027 -0.00174 0.00296 0.00094 2.07331 A76 2.08986 0.03567 0.02460 0.04308 0.06746 2.15732 A77 2.11412 -0.02408 -0.01325 -0.03487 -0.04887 2.06525 A78 2.06873 -0.01134 -0.01300 0.00125 -0.01210 2.05663 A79 2.10808 0.00137 0.00497 -0.00352 0.00158 2.10966 A80 2.07540 0.00432 0.00343 0.00904 0.01240 2.08780 A81 2.09969 -0.00569 -0.00840 -0.00555 -0.01402 2.08567 A82 2.10102 0.00244 0.00212 0.00221 0.00439 2.10541 A83 2.07732 0.00014 -0.00045 0.00104 0.00056 2.07788 A84 2.10483 -0.00259 -0.00167 -0.00324 -0.00494 2.09989 A85 2.08456 -0.00135 -0.00297 -0.00168 -0.00465 2.07991 A86 2.09781 0.00111 0.00166 0.00156 0.00322 2.10103 A87 2.10080 0.00025 0.00131 0.00010 0.00141 2.10222 A88 2.09364 0.00192 0.00022 0.00202 0.00228 2.09592 A89 2.10471 -0.00181 -0.00104 -0.00051 -0.00157 2.10314 A90 2.08482 -0.00011 0.00082 -0.00153 -0.00074 2.08408 A91 2.11026 0.00696 0.00867 -0.00034 0.00843 2.11869 A92 2.10761 -0.00468 -0.00273 -0.00522 -0.00807 2.09955 A93 2.06468 -0.00228 -0.00593 0.00508 -0.00088 2.06380 A94 2.06112 -0.00184 0.00182 -0.01178 -0.00993 2.05119 A95 2.14380 0.00356 -0.00114 0.01240 0.01128 2.15508 A96 2.07200 -0.00171 -0.00115 -0.00024 -0.00139 2.07060 A97 2.10594 0.00114 0.00046 0.00193 0.00236 2.10830 A98 2.09504 -0.00055 -0.00063 0.00017 -0.00048 2.09457 A99 2.08214 -0.00060 0.00018 -0.00225 -0.00208 2.08006 A100 2.09887 -0.00021 0.00028 -0.00188 -0.00159 2.09727 A101 2.08745 0.00028 0.00011 0.00077 0.00088 2.08833 A102 2.09683 -0.00007 -0.00038 0.00107 0.00069 2.09751 A103 2.08654 -0.00023 -0.00016 -0.00059 -0.00075 2.08579 A104 2.09711 0.00017 0.00019 0.00007 0.00026 2.09737 A105 2.09954 0.00006 -0.00003 0.00052 0.00049 2.10002 A106 2.09750 0.00054 -0.00049 0.00334 0.00283 2.10033 A107 2.09676 -0.00032 -0.00022 0.00002 -0.00019 2.09656 A108 2.08892 -0.00023 0.00071 -0.00336 -0.00264 2.08628 A109 2.10542 0.00045 0.00106 -0.00266 -0.00162 2.10380 A110 2.09835 0.00020 -0.00057 0.00294 0.00238 2.10073 A111 2.07940 -0.00066 -0.00050 -0.00027 -0.00076 2.07864 D1 -0.11054 0.00158 -0.00284 0.01596 0.01278 -0.09776 D2 1.66724 -0.00370 -0.00396 -0.02414 -0.02833 1.63891 D3 -2.85190 -0.00540 0.00355 -0.03728 -0.03449 -2.88638 D4 -1.32891 0.00359 -0.00094 0.07274 0.07364 -1.25527 D5 0.10386 -0.00172 0.00283 -0.01609 -0.01289 0.09097 D6 2.20562 -0.00350 0.00287 -0.02707 -0.02354 2.18208 D7 -1.86912 -0.00322 0.00208 -0.03157 -0.02873 -1.89786 D8 -1.72524 0.00205 0.00767 -0.00622 0.00092 -1.72431 D9 0.37652 0.00026 0.00770 -0.01720 -0.00973 0.36679 D10 2.58496 0.00055 0.00691 -0.02170 -0.01492 2.57004 D11 0.93162 0.00372 0.00966 -0.00321 0.00585 0.93746 D12 3.03337 0.00194 0.00970 -0.01419 -0.00481 3.02857 D13 -1.04137 0.00223 0.00891 -0.01869 -0.01000 -1.05137 D14 2.63601 0.00146 -0.00675 0.04354 0.03604 2.67204 D15 -1.54542 -0.00032 -0.00671 0.03256 0.02538 -1.52004 D16 0.66302 -0.00003 -0.00750 0.02806 0.02019 0.68321 D17 -0.33307 0.00582 0.00848 -0.00678 0.00024 -0.33283 D18 2.54094 0.00817 -0.01023 0.12779 0.11650 2.65744 D19 1.02542 -0.00367 0.00461 -0.04021 -0.03609 0.98933 D20 -2.38375 -0.00132 -0.01410 0.09436 0.08017 -2.30358 D21 -1.86245 -0.00998 0.00626 -0.07730 -0.07133 -1.93378 D22 1.01157 -0.00763 -0.01245 0.05726 0.04493 1.05649 D23 2.71491 0.00155 0.00436 -0.06134 -0.05554 2.65937 D24 -0.69427 0.00390 -0.01435 0.07322 0.06072 -0.63354 D25 -0.07931 0.00046 -0.00348 -0.01598 -0.01749 -0.09680 D26 -3.06360 -0.00047 0.00865 -0.08674 -0.07677 -3.14036 D27 -0.87067 -0.00060 -0.00892 -0.01373 -0.02271 -0.89338 D28 2.42823 -0.00153 0.00321 -0.08449 -0.08199 2.34624 D29 1.79433 0.00129 -0.00797 -0.01178 -0.01979 1.77454 D30 -1.18995 0.00036 0.00415 -0.08254 -0.07907 -1.26903 D31 -2.56483 -0.00257 0.00737 -0.06131 -0.05452 -2.61935 D32 0.73407 -0.00350 0.01949 -0.13207 -0.11380 0.62027 D33 -0.38778 -0.00896 0.00572 -0.14473 -0.14016 -0.52794 D34 2.63206 -0.00902 0.00156 -0.14118 -0.14077 2.49129 D35 -1.51134 -0.00324 0.00867 -0.08961 -0.08024 -1.59158 D36 1.50850 -0.00330 0.00451 -0.08606 -0.08084 1.42766 D37 2.89996 -0.00154 0.00999 -0.04906 -0.03882 2.86114 D38 -0.36338 -0.00160 0.00583 -0.04551 -0.03942 -0.40281 D39 1.08077 0.00888 0.00251 -0.00689 -0.00420 1.07657 D40 -2.18257 0.00882 -0.00165 -0.00334 -0.00480 -2.18737 D41 0.13816 -0.00172 0.00290 -0.01711 -0.01401 0.12415 D42 -1.87986 0.00047 0.00245 -0.00635 -0.00372 -1.88358 D43 2.27999 -0.00072 -0.00085 -0.00163 -0.00246 2.27753 D44 -0.12196 0.00209 -0.00339 0.01940 0.01557 -0.10639 D45 -2.27864 0.00209 -0.00112 0.02159 0.02019 -2.25845 D46 1.80169 0.00094 0.00457 -0.01788 -0.01373 1.78796 D47 1.88302 0.00032 -0.01018 0.03785 0.02757 1.91060 D48 -0.27366 0.00032 -0.00792 0.04005 0.03219 -0.24147 D49 -2.47651 -0.00083 -0.00222 0.00058 -0.00173 -2.47824 D50 -2.20119 0.00015 -0.00044 -0.00007 -0.00063 -2.20181 D51 1.92532 0.00016 0.00183 0.00213 0.00399 1.92931 D52 -0.27753 -0.00099 0.00752 -0.03734 -0.02993 -0.30746 D53 -0.51584 0.00102 0.00044 0.01004 0.01050 -0.50535 D54 2.64270 0.00128 -0.00114 0.02052 0.01940 2.66209 D55 1.42491 -0.00023 -0.00668 0.02912 0.02239 1.44730 D56 -1.69973 0.00003 -0.00827 0.03960 0.03129 -1.66844 D57 -2.64557 -0.00045 0.00257 -0.00751 -0.00490 -2.65047 D58 0.51297 -0.00019 0.00099 0.00298 0.00400 0.51697 D59 -1.55757 -0.00121 -0.00388 0.00387 0.00018 -1.55738 D60 1.55159 -0.00026 0.00161 -0.01215 -0.01034 1.54125 D61 0.27614 -0.00033 0.00103 -0.01381 -0.01297 0.26317 D62 -2.89789 0.00062 0.00652 -0.02984 -0.02350 -2.92139 D63 2.51096 0.00034 -0.00558 0.02912 0.02353 2.53448 D64 -0.66307 0.00129 -0.00009 0.01310 0.01300 -0.65007 D65 3.13798 0.00049 -0.01338 0.06769 0.05431 -3.09090 D66 -0.03518 0.00141 -0.00803 0.05194 0.04390 0.00872 D67 -3.09868 0.00012 -0.00379 0.01462 0.01083 -3.08786 D68 -0.97895 0.00019 -0.00038 0.00413 0.00374 -0.97521 D69 1.06041 -0.00009 0.00026 0.00052 0.00080 1.06121 D70 -0.99486 0.00029 0.00372 -0.01447 -0.01076 -1.00562 D71 1.10619 0.00014 0.00429 -0.01801 -0.01372 1.09246 D72 -3.08380 0.00014 0.00375 -0.01602 -0.01227 -3.09607 D73 -3.08002 0.00008 -0.00151 0.00327 0.00177 -3.07825 D74 -0.97897 -0.00007 -0.00094 -0.00027 -0.00120 -0.98017 D75 1.11422 -0.00007 -0.00148 0.00173 0.00025 1.11448 D76 1.10441 -0.00042 0.00083 -0.01042 -0.00960 1.09481 D77 -3.07773 -0.00057 0.00140 -0.01396 -0.01257 -3.09030 D78 -0.98453 -0.00057 0.00086 -0.01197 -0.01112 -0.99565 D79 -3.12056 0.00033 -0.00256 0.01516 0.01260 -3.10796 D80 0.03704 0.00053 -0.00442 0.02557 0.02115 0.05819 D81 0.00417 0.00007 -0.00098 0.00470 0.00372 0.00789 D82 -3.12141 0.00027 -0.00284 0.01511 0.01227 -3.10914 D83 3.11762 -0.00035 0.00294 -0.01719 -0.01424 3.10337 D84 -0.02012 -0.00035 0.00244 -0.01513 -0.01268 -0.03280 D85 -0.00750 -0.00011 0.00140 -0.00703 -0.00563 -0.01313 D86 3.13794 -0.00011 0.00090 -0.00497 -0.00407 3.13388 D87 -0.00006 0.00003 0.00004 0.00042 0.00047 0.00040 D88 -3.13602 0.00005 -0.00066 0.00350 0.00284 -3.13318 D89 3.12538 -0.00017 0.00192 -0.01011 -0.00818 3.11720 D90 -0.01057 -0.00014 0.00122 -0.00703 -0.00581 -0.01638 D91 -0.00081 -0.00009 0.00050 -0.00331 -0.00281 -0.00362 D92 -3.13616 -0.00002 -0.00032 0.00089 0.00057 -3.13559 D93 3.13512 -0.00011 0.00120 -0.00640 -0.00519 3.12992 D94 -0.00023 -0.00004 0.00039 -0.00220 -0.00181 -0.00204 D95 -0.00248 0.00005 -0.00008 0.00100 0.00092 -0.00157 D96 -3.13778 0.00011 -0.00075 0.00448 0.00373 -3.13405 D97 3.13287 -0.00002 0.00073 -0.00320 -0.00247 3.13040 D98 -0.00243 0.00004 0.00006 0.00028 0.00034 -0.00209 D99 0.00671 0.00005 -0.00088 0.00421 0.00334 0.01005 D100 -3.13875 0.00005 -0.00038 0.00214 0.00176 -3.13699 D101 -3.14115 -0.00001 -0.00021 0.00075 0.00054 -3.14061 D102 -0.00343 -0.00001 0.00029 -0.00133 -0.00103 -0.00446 D103 2.89045 0.00256 -0.01982 0.13378 0.11396 3.00441 D104 -0.26906 0.00247 -0.01688 0.12411 0.10721 -0.16185 D105 0.00487 0.00069 -0.00383 0.00681 0.00308 0.00795 D106 3.12854 0.00060 -0.00088 -0.00285 -0.00366 3.12488 D107 -2.87782 -0.00315 0.02356 -0.14571 -0.12188 -2.99970 D108 0.29377 -0.00357 0.02178 -0.13482 -0.11278 0.18099 D109 -0.00519 -0.00062 0.00326 -0.00684 -0.00368 -0.00888 D110 -3.11679 -0.00103 0.00148 0.00406 0.00542 -3.11137 D111 -0.01195 -0.00025 0.00274 -0.00521 -0.00251 -0.01446 D112 3.13589 -0.00021 0.00181 -0.00457 -0.00280 3.13309 D113 -3.13598 -0.00015 -0.00015 0.00419 0.00407 -3.13190 D114 0.01186 -0.00011 -0.00107 0.00483 0.00378 0.01564 D115 0.01909 -0.00027 -0.00096 0.00342 0.00242 0.02151 D116 -3.12586 0.00006 -0.00189 0.00512 0.00321 -3.12264 D117 -3.12881 -0.00031 -0.00002 0.00276 0.00271 -3.12610 D118 0.00943 0.00002 -0.00096 0.00446 0.00351 0.01294 D119 -0.01938 0.00034 0.00040 -0.00342 -0.00301 -0.02239 D120 3.12718 0.00046 -0.00015 -0.00185 -0.00194 3.12524 D121 3.12556 0.00001 0.00133 -0.00511 -0.00381 3.12176 D122 -0.01106 0.00013 0.00079 -0.00355 -0.00273 -0.01380 D123 0.01258 0.00011 -0.00161 0.00523 0.00371 0.01628 D124 3.12463 0.00052 0.00018 -0.00554 -0.00526 3.11937 D125 -3.13394 -0.00001 -0.00107 0.00369 0.00265 -3.13129 D126 -0.02189 0.00040 0.00072 -0.00709 -0.00632 -0.02820 D127 -2.99234 0.00057 0.01372 -0.06416 -0.05263 -3.04497 D128 0.15448 0.00026 0.01212 -0.05742 -0.04690 0.10758 D129 -0.00398 0.00018 0.00172 0.00138 0.00302 -0.00096 D130 -3.14034 -0.00013 0.00012 0.00812 0.00875 -3.13159 D131 2.98306 0.00438 -0.00864 0.06912 0.05758 3.04065 D132 -0.19731 0.00421 -0.00835 0.05465 0.04385 -0.15346 D133 -0.00308 -0.00070 -0.00156 -0.00454 -0.00556 -0.00864 D134 3.09973 -0.00087 -0.00127 -0.01901 -0.01929 3.08045 D135 0.01256 0.00034 -0.00120 0.00367 0.00217 0.01473 D136 -3.13506 -0.00002 -0.00118 0.00417 0.00307 -3.13199 D137 -3.13433 0.00069 0.00039 -0.00313 -0.00348 -3.13781 D138 0.00123 0.00032 0.00041 -0.00263 -0.00257 -0.00134 D139 -0.01392 -0.00031 0.00040 -0.00553 -0.00481 -0.01873 D140 3.13252 -0.00019 0.00090 -0.00221 -0.00110 3.13142 D141 3.13380 0.00005 0.00038 -0.00605 -0.00575 3.12805 D142 -0.00294 0.00017 0.00087 -0.00273 -0.00204 -0.00498 D143 0.00688 -0.00021 -0.00021 0.00235 0.00229 0.00917 D144 -3.12790 0.00032 0.00058 0.00557 0.00579 -3.12211 D145 -3.13957 -0.00033 -0.00070 -0.00098 -0.00142 -3.14099 D146 0.00883 0.00021 0.00008 0.00224 0.00209 0.01091 D147 0.00160 0.00074 0.00087 0.00271 0.00297 0.00456 D148 -3.10215 0.00096 0.00053 0.01705 0.01659 -3.08556 D149 3.13646 0.00020 0.00008 -0.00047 -0.00050 3.13596 D150 0.03271 0.00043 -0.00026 0.01387 0.01312 0.04584 D151 3.02414 0.00058 -0.00312 0.01363 0.01055 3.03469 D152 -0.12944 0.00025 -0.00124 -0.00083 -0.00205 -0.13149 D153 -0.00083 0.00026 0.00088 0.00929 0.01018 0.00935 D154 3.12878 -0.00007 0.00276 -0.00518 -0.00242 3.12636 D155 -3.03021 -0.00029 0.00384 -0.01588 -0.01201 -3.04222 D156 0.10549 -0.00047 0.00307 -0.01432 -0.01122 0.09427 D157 -0.01109 -0.00036 -0.00011 -0.01307 -0.01318 -0.02426 D158 3.12461 -0.00054 -0.00088 -0.01151 -0.01239 3.11222 D159 0.00928 -0.00002 -0.00090 -0.00083 -0.00172 0.00756 D160 3.14149 -0.00010 0.00031 -0.00542 -0.00512 3.13637 D161 -3.12041 0.00032 -0.00277 0.01352 0.01077 -3.10964 D162 0.01179 0.00024 -0.00156 0.00892 0.00737 0.01916 D163 -0.00581 -0.00013 0.00012 -0.00398 -0.00387 -0.00968 D164 3.13521 -0.00006 0.00095 -0.00376 -0.00281 3.13240 D165 -3.13796 -0.00006 -0.00110 0.00064 -0.00046 -3.13842 D166 0.00306 0.00002 -0.00026 0.00086 0.00060 0.00366 D167 -0.00605 0.00004 0.00066 0.00018 0.00084 -0.00521 D168 3.14057 0.00009 0.00110 -0.00032 0.00079 3.14135 D169 3.13611 -0.00003 -0.00018 -0.00004 -0.00022 3.13589 D170 -0.00046 0.00001 0.00026 -0.00054 -0.00027 -0.00073 D171 0.01462 0.00022 -0.00066 0.00848 0.00783 0.02245 D172 -3.12114 0.00039 0.00010 0.00692 0.00704 -3.11410 D173 -3.13197 0.00017 -0.00110 0.00898 0.00789 -3.12408 D174 0.01545 0.00035 -0.00033 0.00742 0.00710 0.02255 Item Value Threshold Converged? Maximum Force 0.035670 0.000450 NO RMS Force 0.003658 0.000300 NO Maximum Displacement 0.639354 0.001800 NO RMS Displacement 0.133851 0.001200 NO Predicted change in Energy=-1.074592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.433929 -0.420957 -0.151316 2 8 0 0.838735 -1.237526 -1.027069 3 6 0 1.873825 -0.237071 -1.008479 4 6 0 1.187584 0.749184 -0.079366 5 6 0 1.119352 2.171025 -0.546110 6 8 0 1.323633 2.548609 -1.685227 7 8 0 0.744985 2.997639 0.455727 8 6 0 0.583349 4.388214 0.099037 9 6 0 0.240663 5.143889 1.370211 10 1 0 -0.661921 4.733895 1.832979 11 1 0 1.056068 5.080326 2.096761 12 1 0 0.063166 6.199348 1.137505 13 1 0 1.518510 4.740426 -0.346377 14 1 0 -0.195255 4.479302 -0.664170 15 1 0 1.573167 0.723104 0.942282 16 1 0 2.003139 0.207084 -2.000412 17 6 0 3.205179 -0.792132 -0.554756 18 6 0 3.290461 -1.875678 0.326466 19 6 0 4.532774 -2.339106 0.757624 20 6 0 5.705997 -1.726850 0.315279 21 6 0 5.629351 -0.648513 -0.566371 22 6 0 4.387027 -0.189586 -1.001928 23 1 0 4.329179 0.648014 -1.692263 24 1 0 6.536317 -0.168971 -0.922541 25 1 0 6.672439 -2.093113 0.648091 26 1 0 4.583953 -3.186144 1.435572 27 1 0 2.380332 -2.366958 0.653406 28 6 0 -1.512118 0.398161 -1.396489 29 6 0 -1.003646 0.621328 -2.687954 30 6 0 -1.832601 1.087453 -3.706860 31 6 0 -3.184009 1.323181 -3.464067 32 6 0 -3.698325 1.113880 -2.185013 33 6 0 -2.874059 0.647204 -1.164314 34 1 0 -3.294645 0.512800 -0.173191 35 1 0 -4.745950 1.307590 -1.976263 36 1 0 -3.831887 1.669503 -4.263553 37 1 0 -1.415293 1.259823 -4.694000 38 1 0 0.040738 0.457194 -2.905723 39 6 0 -1.329752 -2.125048 0.033307 40 6 0 -0.882842 -3.306878 -0.575331 41 6 0 -1.634211 -4.480137 -0.498777 42 6 0 -2.856827 -4.498307 0.171256 43 6 0 -3.312863 -3.331192 0.786705 44 6 0 -2.554949 -2.163072 0.718465 45 1 0 -2.911941 -1.286228 1.252670 46 1 0 -4.253282 -3.325716 1.329728 47 1 0 -3.442694 -5.411284 0.220257 48 1 0 -1.255659 -5.380905 -0.973425 49 1 0 0.061190 -3.312600 -1.102585 50 6 0 -0.990561 0.177756 1.553176 51 6 0 -0.560774 -0.553825 2.668930 52 6 0 -0.823324 -0.103784 3.961656 53 6 0 -1.529318 1.083129 4.161012 54 6 0 -1.959002 1.819786 3.058493 55 6 0 -1.680574 1.378190 1.762902 56 1 0 -2.001853 1.979983 0.920369 57 1 0 -2.509507 2.744991 3.202080 58 1 0 -1.741298 1.429365 5.167934 59 1 0 -0.485929 -0.687881 4.812833 60 1 0 -0.035807 -1.495555 2.532125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344298 0.1173865 0.0980409 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3614.8933564931 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.54D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999030 -0.035014 0.024592 0.010424 Ang= -5.05 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33511977 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.009354431 0.002865408 0.003797131 2 8 -0.003088396 -0.000372066 -0.004083092 3 6 0.000768029 0.000960020 0.000418279 4 6 0.009637941 0.001053211 -0.000903146 5 6 -0.005917608 -0.000233589 0.000018531 6 8 0.002282703 -0.000055796 -0.000064174 7 8 0.000971370 -0.000783729 -0.000552436 8 6 0.002485264 0.001770530 0.000966588 9 6 -0.000540344 -0.001279434 0.000071459 10 1 -0.000174419 0.000092034 -0.000450425 11 1 0.000083429 0.000264225 0.000206492 12 1 0.000330245 0.000163031 -0.000197875 13 1 0.000665945 -0.000706177 -0.000334666 14 1 -0.001314759 0.000037048 -0.000303994 15 1 -0.000441502 0.000690299 0.000284270 16 1 -0.001527417 -0.001371249 -0.000129123 17 6 -0.000509952 0.000873686 0.000040750 18 6 0.000077936 -0.000637009 -0.000239339 19 6 -0.000313060 0.000441601 0.000281422 20 6 -0.000086434 0.000307755 0.000150597 21 6 0.000205009 -0.000330650 -0.000031808 22 6 0.000182395 0.000059321 -0.000763105 23 1 0.000387555 -0.000689908 -0.000005231 24 1 0.000579059 -0.000138946 0.000371167 25 1 0.000343683 0.000533569 0.000396712 26 1 -0.000275520 0.000670373 0.000198823 27 1 -0.000703511 0.000214589 -0.000155264 28 6 -0.003634470 -0.003284212 0.004476678 29 6 0.000459538 0.001243961 -0.003530377 30 6 -0.000328455 -0.000620144 0.000287321 31 6 0.000252018 -0.000320367 -0.000347896 32 6 -0.000422048 -0.000395523 -0.000615260 33 6 0.002693992 0.001754776 -0.002359134 34 1 -0.002299422 -0.000783741 0.002117587 35 1 -0.000605086 -0.000408253 -0.000493815 36 1 0.000217832 -0.000673738 -0.000385081 37 1 0.000089603 -0.000599709 0.000335839 38 1 -0.000581805 0.001287444 0.002407486 39 6 0.007596927 -0.004263370 -0.002768702 40 6 0.001892697 0.000465856 0.000941817 41 6 -0.001292649 -0.000271525 0.000152386 42 6 0.001064547 0.000146022 -0.000341539 43 6 -0.000443114 -0.000447660 0.001214865 44 6 -0.000037371 0.002983026 -0.001531228 45 1 -0.001443669 -0.001747687 0.001749482 46 1 -0.000931668 0.000090400 -0.000367692 47 1 -0.000702250 0.000369831 -0.000011169 48 1 -0.000850554 0.000041306 0.000402715 49 1 0.000609342 -0.000805024 0.000069979 50 6 0.001762917 -0.001678750 0.001365110 51 6 -0.000421903 0.000706536 -0.000932760 52 6 -0.000245567 0.000664755 0.000266820 53 6 0.000012899 0.000177983 -0.000320354 54 6 0.000056070 0.000334740 0.000017592 55 6 0.002074394 0.000417895 0.000195910 56 1 0.000503693 0.000183425 -0.000099187 57 1 0.000107875 -0.000210650 -0.000819083 58 1 0.000096713 0.000375879 -0.000618647 59 1 0.000142775 0.000698747 0.000052710 60 1 -0.000147015 0.000169624 0.000499080 ------------------------------------------------------------------- Cartesian Forces: Max 0.009637941 RMS 0.001716422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006931092 RMS 0.001077733 Search for a local minimum. Step number 6 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.73D-03 DEPred=-1.07D-02 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 2.4000D+00 1.5116D+00 Trust test= 7.19D-01 RLast= 5.04D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00435 0.00537 0.00562 0.00621 Eigenvalues --- 0.00682 0.00701 0.00965 0.01510 0.01524 Eigenvalues --- 0.01755 0.01801 0.01820 0.01961 0.02192 Eigenvalues --- 0.02613 0.02826 0.02836 0.02842 0.02843 Eigenvalues --- 0.02847 0.02849 0.02850 0.02851 0.02854 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02858 0.02858 0.02858 0.02859 Eigenvalues --- 0.02859 0.02859 0.02861 0.02862 0.02862 Eigenvalues --- 0.02862 0.02863 0.02863 0.02865 0.02865 Eigenvalues --- 0.02871 0.02900 0.02916 0.03508 0.04153 Eigenvalues --- 0.04368 0.04908 0.05278 0.05500 0.05513 Eigenvalues --- 0.05627 0.05756 0.06830 0.08096 0.09158 Eigenvalues --- 0.10788 0.11377 0.13242 0.13554 0.13666 Eigenvalues --- 0.14460 0.15981 0.15986 0.15994 0.15996 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16069 0.16136 0.19296 Eigenvalues --- 0.19856 0.21906 0.21996 0.21998 0.21999 Eigenvalues --- 0.22000 0.22000 0.22001 0.22003 0.22028 Eigenvalues --- 0.22826 0.23155 0.23305 0.23389 0.23415 Eigenvalues --- 0.23477 0.24085 0.24236 0.24796 0.24986 Eigenvalues --- 0.24991 0.24998 0.25071 0.27355 0.28967 Eigenvalues --- 0.29351 0.30086 0.30729 0.31821 0.31845 Eigenvalues --- 0.31868 0.32136 0.32206 0.32230 0.32266 Eigenvalues --- 0.32306 0.33012 0.33236 0.33243 0.33253 Eigenvalues --- 0.33256 0.33260 0.33262 0.33264 0.33269 Eigenvalues --- 0.33273 0.33289 0.33296 0.33312 0.33349 Eigenvalues --- 0.33413 0.33457 0.33579 0.33586 0.33673 Eigenvalues --- 0.34775 0.43264 0.45924 0.50434 0.50485 Eigenvalues --- 0.50496 0.50562 0.50671 0.50760 0.50776 Eigenvalues --- 0.51969 0.52641 0.56278 0.56395 0.56522 Eigenvalues --- 0.56591 0.56603 0.56706 0.56729 0.56746 Eigenvalues --- 0.56761 0.56790 0.56795 0.56854 0.56862 Eigenvalues --- 0.56875 0.57182 0.57743 0.99748 RFO step: Lambda=-3.66180823D-03 EMin= 3.02841608D-03 Quartic linear search produced a step of -0.02722. Iteration 1 RMS(Cart)= 0.08886385 RMS(Int)= 0.00152008 Iteration 2 RMS(Cart)= 0.00350587 RMS(Int)= 0.00032467 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00032467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30211 -0.00449 0.00077 -0.02573 -0.02501 3.27709 R2 3.78121 0.00491 -0.00160 0.03936 0.03772 3.81893 R3 3.47622 0.00240 0.00008 0.00718 0.00727 3.48349 R4 3.65480 -0.00617 -0.00062 -0.02592 -0.02654 3.62826 R5 3.57233 0.00180 0.00000 0.00796 0.00796 3.58029 R6 2.72059 0.00209 0.00083 -0.00351 -0.00263 2.71797 R7 2.87019 0.00147 0.00054 0.00054 0.00116 2.87135 R8 2.06830 0.00074 -0.00007 0.00261 0.00255 2.07085 R9 2.85746 0.00097 -0.00010 0.00411 0.00400 2.86147 R10 2.83089 0.00002 0.00042 -0.00447 -0.00405 2.82684 R11 2.06415 0.00048 -0.00006 0.00165 0.00159 2.06574 R12 2.30042 0.00066 -0.00007 0.00141 0.00134 2.30176 R13 2.55436 0.00113 0.00007 0.00116 0.00123 2.55559 R14 2.73002 0.00076 -0.00023 0.00434 0.00411 2.73413 R15 2.86863 -0.00017 -0.00003 -0.00044 -0.00047 2.86816 R16 2.06748 0.00050 0.00001 0.00109 0.00110 2.06858 R17 2.06751 0.00065 0.00005 0.00118 0.00123 2.06873 R18 2.06742 0.00040 -0.00001 0.00101 0.00100 2.06842 R19 2.06733 0.00031 0.00002 0.00051 0.00053 2.06786 R20 2.06979 0.00021 -0.00001 0.00053 0.00052 2.07031 R21 2.64420 0.00072 0.00001 0.00167 0.00167 2.64587 R22 2.64548 0.00067 0.00000 0.00165 0.00165 2.64713 R23 2.63480 0.00116 0.00002 0.00223 0.00225 2.63705 R24 2.04979 0.00073 -0.00000 0.00184 0.00184 2.05164 R25 2.63681 0.00083 0.00003 0.00162 0.00165 2.63846 R26 2.05251 0.00074 0.00001 0.00184 0.00185 2.05436 R27 2.63615 0.00118 0.00002 0.00232 0.00234 2.63849 R28 2.05183 0.00074 0.00001 0.00176 0.00177 2.05360 R29 2.63459 0.00087 0.00003 0.00163 0.00166 2.63625 R30 2.05225 0.00070 0.00001 0.00170 0.00170 2.05395 R31 2.05406 0.00078 0.00001 0.00187 0.00189 2.05595 R32 2.65655 -0.00169 0.00006 -0.00310 -0.00301 2.65353 R33 2.65290 0.00113 0.00007 0.00148 0.00160 2.65450 R34 2.63385 0.00158 -0.00001 0.00321 0.00318 2.63703 R35 2.03977 0.00189 -0.00003 0.00537 0.00534 2.04511 R36 2.63264 0.00085 0.00003 0.00182 0.00181 2.63445 R37 2.05129 0.00067 -0.00000 0.00175 0.00175 2.05304 R38 2.63501 0.00079 0.00002 0.00192 0.00191 2.63692 R39 2.05178 0.00069 0.00001 0.00165 0.00166 2.05344 R40 2.63142 0.00175 -0.00000 0.00352 0.00354 2.63496 R41 2.05157 0.00079 -0.00000 0.00205 0.00205 2.05362 R42 2.05040 -0.00118 -0.00000 -0.00292 -0.00292 2.04748 R43 2.65026 0.00129 -0.00027 0.00325 0.00298 2.65325 R44 2.65370 0.00150 0.00007 0.00163 0.00171 2.65541 R45 2.63680 0.00180 -0.00010 0.00432 0.00420 2.64100 R46 2.04337 0.00054 0.00045 -0.00282 -0.00237 2.04100 R47 2.63484 -0.00035 0.00015 -0.00101 -0.00087 2.63397 R48 2.05275 0.00071 0.00001 0.00167 0.00169 2.05443 R49 2.63812 -0.00051 0.00014 -0.00098 -0.00085 2.63727 R50 2.05204 0.00075 0.00001 0.00186 0.00187 2.05391 R51 2.63452 0.00138 0.00002 0.00264 0.00268 2.63720 R52 2.05215 0.00083 0.00002 0.00191 0.00193 2.05408 R53 2.05422 -0.00229 -0.00002 -0.00563 -0.00565 2.04858 R54 2.64888 0.00206 -0.00005 0.00465 0.00460 2.65348 R55 2.64639 0.00131 0.00004 0.00237 0.00241 2.64880 R56 2.63385 0.00111 0.00001 0.00231 0.00231 2.63617 R57 2.05378 0.00055 0.00002 0.00121 0.00123 2.05501 R58 2.63678 0.00066 0.00004 0.00109 0.00113 2.63791 R59 2.05234 0.00067 0.00000 0.00167 0.00167 2.05401 R60 2.63401 0.00057 0.00002 0.00113 0.00115 2.63516 R61 2.05164 0.00072 0.00001 0.00174 0.00175 2.05339 R62 2.63959 0.00131 0.00001 0.00269 0.00269 2.64228 R63 2.05249 0.00084 0.00001 0.00210 0.00211 2.05460 R64 2.04862 -0.00008 0.00008 -0.00125 -0.00117 2.04745 A1 1.26724 0.00137 0.00059 -0.00073 -0.00018 1.26706 A2 1.87101 -0.00021 0.00047 -0.00963 -0.00915 1.86186 A3 1.54424 -0.00248 -0.00215 0.00606 0.00399 1.54822 A4 2.52240 -0.00186 -0.00100 -0.00022 -0.00141 2.52099 A5 1.81205 0.00144 0.00100 0.00308 0.00414 1.81619 A6 2.66203 -0.00111 -0.00203 0.01115 0.00909 2.67111 A7 1.59178 -0.00292 -0.00007 -0.01602 -0.01611 1.57567 A8 1.75735 -0.00076 0.00080 -0.01683 -0.01605 1.74130 A9 1.87205 0.00206 0.00083 0.00591 0.00681 1.87886 A10 1.62743 0.00282 -0.00006 0.01998 0.01995 1.64737 A11 1.76444 0.00021 -0.00087 0.01098 0.01001 1.77445 A12 1.70550 0.00117 -0.00001 0.00705 0.00707 1.71257 A13 1.93397 -0.00079 -0.00040 -0.01022 -0.01057 1.92340 A14 1.96256 -0.00046 -0.00030 0.00028 -0.00009 1.96246 A15 1.92226 0.00009 0.00037 -0.00254 -0.00222 1.92004 A16 2.04049 -0.00125 -0.00015 -0.00324 -0.00333 2.03716 A17 1.89323 0.00113 0.00041 0.00735 0.00777 1.90100 A18 1.53520 -0.00280 0.00021 -0.01473 -0.01455 1.52065 A19 2.10242 0.00103 -0.00003 0.00569 0.00559 2.10801 A20 1.88151 0.00059 0.00071 -0.00666 -0.00593 1.87557 A21 2.03342 0.00126 0.00014 -0.00005 0.00012 2.03354 A22 1.97922 0.00020 -0.00055 0.00142 0.00080 1.98002 A23 1.90726 -0.00051 -0.00036 0.00974 0.00936 1.91663 A24 2.18745 0.00063 0.00002 0.00398 0.00053 2.18798 A25 1.94133 0.00202 0.00013 0.00834 0.00503 1.94636 A26 2.15357 -0.00257 -0.00014 -0.00642 -0.00999 2.14358 A27 2.02264 0.00020 0.00004 0.00011 0.00015 2.02279 A28 1.87305 0.00074 0.00011 0.00164 0.00171 1.87476 A29 1.89100 0.00056 0.00022 0.00885 0.00906 1.90006 A30 1.90921 -0.00093 0.00007 -0.01214 -0.01208 1.89714 A31 1.95370 -0.00031 0.00000 0.00194 0.00192 1.95563 A32 1.96281 -0.00036 -0.00031 -0.00277 -0.00310 1.95971 A33 1.87286 0.00031 -0.00007 0.00248 0.00244 1.87530 A34 1.93253 0.00035 0.00000 0.00243 0.00244 1.93497 A35 1.93794 -0.00035 0.00015 -0.00411 -0.00396 1.93398 A36 1.91598 0.00038 -0.00005 0.00273 0.00268 1.91867 A37 1.88833 -0.00003 -0.00002 -0.00018 -0.00019 1.88814 A38 1.89368 -0.00025 -0.00001 -0.00033 -0.00034 1.89334 A39 1.89429 -0.00012 -0.00008 -0.00058 -0.00066 1.89363 A40 2.12574 0.00012 -0.00006 0.00122 0.00115 2.12689 A41 2.08227 -0.00022 0.00006 -0.00152 -0.00146 2.08081 A42 2.07489 0.00009 0.00000 0.00016 0.00016 2.07505 A43 2.10185 0.00015 0.00001 0.00052 0.00053 2.10238 A44 2.08221 0.00008 0.00001 0.00044 0.00046 2.08267 A45 2.09886 -0.00023 -0.00002 -0.00102 -0.00104 2.09782 A46 2.10052 -0.00022 -0.00001 -0.00070 -0.00071 2.09981 A47 2.08772 0.00022 0.00002 0.00085 0.00087 2.08859 A48 2.09491 0.00000 -0.00001 -0.00014 -0.00015 2.09476 A49 2.08673 -0.00001 -0.00000 0.00009 0.00009 2.08681 A50 2.09811 0.00001 0.00001 -0.00014 -0.00013 2.09798 A51 2.09831 0.00000 -0.00001 0.00006 0.00005 2.09835 A52 2.09540 0.00008 -0.00000 0.00044 0.00044 2.09583 A53 2.09755 -0.00008 -0.00001 -0.00035 -0.00035 2.09719 A54 2.09021 -0.00000 0.00001 -0.00009 -0.00008 2.09013 A55 2.10691 -0.00009 0.00000 -0.00051 -0.00050 2.10641 A56 2.08244 0.00015 0.00004 0.00042 0.00046 2.08290 A57 2.09382 -0.00006 -0.00004 0.00009 0.00005 2.09387 A58 2.07206 -0.00040 -0.00051 0.00599 0.00528 2.07734 A59 2.13609 0.00066 0.00002 -0.00063 -0.00083 2.13526 A60 2.06539 -0.00019 -0.00007 0.00002 -0.00012 2.06527 A61 2.10547 0.00068 0.00005 0.00108 0.00113 2.10660 A62 2.10734 -0.00128 -0.00005 -0.00553 -0.00562 2.10172 A63 2.07012 0.00061 0.00001 0.00470 0.00467 2.07479 A64 2.10148 -0.00011 -0.00003 -0.00012 -0.00019 2.10130 A65 2.08204 0.00020 0.00003 0.00069 0.00075 2.08278 A66 2.09965 -0.00009 -0.00000 -0.00057 -0.00055 2.09910 A67 2.08549 -0.00025 0.00004 -0.00054 -0.00058 2.08491 A68 2.09958 0.00011 -0.00002 0.00020 0.00018 2.09975 A69 2.09812 0.00015 -0.00002 0.00037 0.00035 2.09847 A70 2.09942 -0.00032 -0.00003 -0.00047 -0.00049 2.09893 A71 2.10079 -0.00014 -0.00002 -0.00115 -0.00118 2.09961 A72 2.08296 0.00046 0.00005 0.00160 0.00164 2.08460 A73 2.10888 0.00020 0.00005 0.00026 0.00024 2.10912 A74 2.10035 0.00007 -0.00002 0.00054 0.00032 2.10067 A75 2.07331 -0.00024 -0.00003 0.00030 0.00008 2.07338 A76 2.15732 -0.00605 -0.00184 -0.01226 -0.01416 2.14316 A77 2.06525 0.00693 0.00133 0.01622 0.01752 2.08277 A78 2.05663 -0.00087 0.00033 -0.00242 -0.00208 2.05455 A79 2.10966 0.00059 -0.00004 0.00209 0.00205 2.11171 A80 2.08780 -0.00084 -0.00034 -0.00211 -0.00246 2.08534 A81 2.08567 0.00025 0.00038 0.00008 0.00045 2.08612 A82 2.10541 -0.00042 -0.00012 -0.00144 -0.00158 2.10383 A83 2.07788 0.00084 -0.00002 0.00545 0.00544 2.08331 A84 2.09989 -0.00042 0.00013 -0.00399 -0.00385 2.09604 A85 2.07991 0.00036 0.00013 0.00017 0.00028 2.08019 A86 2.10103 -0.00006 -0.00009 0.00098 0.00089 2.10191 A87 2.10222 -0.00030 -0.00004 -0.00109 -0.00113 2.10108 A88 2.09592 0.00061 -0.00006 0.00228 0.00224 2.09816 A89 2.10314 -0.00087 0.00004 -0.00470 -0.00467 2.09847 A90 2.08408 0.00026 0.00002 0.00244 0.00245 2.08653 A91 2.11869 -0.00027 -0.00023 -0.00057 -0.00085 2.11784 A92 2.09955 0.00043 0.00022 0.00036 0.00047 2.10001 A93 2.06380 -0.00012 0.00002 0.00133 0.00123 2.06503 A94 2.05119 -0.00019 0.00027 -0.00442 -0.00419 2.04700 A95 2.15508 0.00171 -0.00031 0.00922 0.00886 2.16394 A96 2.07060 -0.00156 0.00004 -0.00663 -0.00663 2.06397 A97 2.10830 0.00104 -0.00006 0.00542 0.00534 2.11365 A98 2.09457 -0.00053 0.00001 -0.00252 -0.00250 2.09206 A99 2.08006 -0.00051 0.00006 -0.00297 -0.00291 2.07715 A100 2.09727 -0.00018 0.00004 -0.00144 -0.00140 2.09587 A101 2.08833 0.00023 -0.00002 0.00155 0.00153 2.08986 A102 2.09751 -0.00005 -0.00002 -0.00010 -0.00012 2.09740 A103 2.08579 -0.00025 0.00002 -0.00186 -0.00185 2.08394 A104 2.09737 0.00026 -0.00001 0.00168 0.00167 2.09905 A105 2.10002 -0.00001 -0.00001 0.00018 0.00017 2.10019 A106 2.10033 0.00046 -0.00008 0.00235 0.00226 2.10259 A107 2.09656 -0.00030 0.00001 -0.00132 -0.00131 2.09525 A108 2.08628 -0.00015 0.00007 -0.00104 -0.00096 2.08532 A109 2.10380 0.00049 0.00004 0.00189 0.00192 2.10572 A110 2.10073 0.00003 -0.00006 0.00114 0.00108 2.10182 A111 2.07864 -0.00052 0.00002 -0.00304 -0.00302 2.07562 D1 -0.09776 -0.00016 -0.00035 0.01158 0.01124 -0.08652 D2 1.63891 0.00181 0.00077 0.01728 0.01809 1.65700 D3 -2.88638 0.00024 0.00094 0.00123 0.00224 -2.88414 D4 -1.25527 0.00152 -0.00200 0.04416 0.04210 -1.21317 D5 0.09097 0.00018 0.00035 -0.01105 -0.01068 0.08029 D6 2.18208 0.00015 0.00064 -0.01911 -0.01848 2.16359 D7 -1.89786 0.00085 0.00078 -0.00692 -0.00619 -1.90404 D8 -1.72431 0.00054 -0.00003 0.00011 0.00016 -1.72415 D9 0.36679 0.00051 0.00026 -0.00794 -0.00764 0.35914 D10 2.57004 0.00121 0.00041 0.00424 0.00465 2.57469 D11 0.93746 -0.00108 -0.00016 -0.01840 -0.01853 0.91893 D12 3.02857 -0.00110 0.00013 -0.02646 -0.02634 3.00223 D13 -1.05137 -0.00041 0.00027 -0.01427 -0.01404 -1.06541 D14 2.67204 -0.00096 -0.00098 -0.00207 -0.00300 2.66904 D15 -1.52004 -0.00099 -0.00069 -0.01012 -0.01080 -1.53084 D16 0.68321 -0.00030 -0.00055 0.00206 0.00149 0.68470 D17 -0.33283 -0.00165 -0.00001 -0.05291 -0.05282 -0.38565 D18 2.65744 -0.00111 -0.00317 -0.01096 -0.01400 2.64344 D19 0.98933 0.00014 0.00098 -0.05458 -0.05360 0.93573 D20 -2.30358 0.00068 -0.00218 -0.01263 -0.01478 -2.31836 D21 -1.93378 0.00127 0.00194 -0.05215 -0.05034 -1.98412 D22 1.05649 0.00181 -0.00122 -0.01020 -0.01153 1.04497 D23 2.65937 -0.00197 0.00151 -0.06925 -0.06777 2.59160 D24 -0.63354 -0.00142 -0.00165 -0.02731 -0.02896 -0.66250 D25 -0.09680 -0.00024 0.00048 0.02150 0.02197 -0.07483 D26 -3.14036 -0.00036 0.00209 0.00268 0.00476 -3.13561 D27 -0.89338 0.00039 0.00062 0.02855 0.02924 -0.86414 D28 2.34624 0.00027 0.00223 0.00973 0.01202 2.35827 D29 1.77454 -0.00095 0.00054 0.01233 0.01293 1.78746 D30 -1.26903 -0.00107 0.00215 -0.00650 -0.00429 -1.27332 D31 -2.61935 0.00168 0.00148 0.02068 0.02204 -2.59731 D32 0.62027 0.00156 0.00310 0.00186 0.00483 0.62510 D33 -0.52794 -0.00065 0.00382 -0.11870 -0.11486 -0.64281 D34 2.49129 -0.00116 0.00383 -0.13686 -0.13304 2.35826 D35 -1.59158 0.00002 0.00218 -0.09197 -0.08975 -1.68133 D36 1.42766 -0.00049 0.00220 -0.11012 -0.10792 1.31974 D37 2.86114 -0.00076 0.00106 -0.09059 -0.08947 2.77167 D38 -0.40281 -0.00127 0.00107 -0.10874 -0.10765 -0.51045 D39 1.07657 -0.00115 0.00011 -0.08019 -0.08012 0.99646 D40 -2.18737 -0.00166 0.00013 -0.09834 -0.09829 -2.28567 D41 0.12415 0.00037 0.00038 -0.01337 -0.01314 0.11101 D42 -1.88358 -0.00003 0.00010 -0.01058 -0.01057 -1.89416 D43 2.27753 -0.00060 0.00007 -0.01291 -0.01292 2.26461 D44 -0.10639 -0.00004 -0.00042 0.01356 0.01304 -0.09335 D45 -2.25845 0.00001 -0.00055 0.01545 0.01484 -2.24361 D46 1.78796 -0.00062 0.00037 -0.00013 0.00019 1.78815 D47 1.91060 -0.00034 -0.00075 0.00467 0.00386 1.91446 D48 -0.24147 -0.00029 -0.00088 0.00656 0.00567 -0.23580 D49 -2.47824 -0.00092 0.00005 -0.00902 -0.00898 -2.48723 D50 -2.20181 0.00030 0.00002 0.00999 0.00996 -2.19186 D51 1.92931 0.00035 -0.00011 0.01188 0.01176 1.94107 D52 -0.30746 -0.00028 0.00081 -0.00370 -0.00289 -0.31035 D53 -0.50535 -0.00007 -0.00029 0.01871 0.01842 -0.48693 D54 2.66209 0.00003 -0.00053 0.02515 0.02462 2.68671 D55 1.44730 0.00031 -0.00061 0.02594 0.02535 1.47265 D56 -1.66844 0.00041 -0.00085 0.03238 0.03155 -1.63690 D57 -2.65047 0.00044 0.00013 0.02630 0.02642 -2.62405 D58 0.51697 0.00055 -0.00011 0.03274 0.03262 0.54959 D59 -1.55738 0.00028 -0.00000 -0.05787 -0.05786 -1.61524 D60 1.54125 0.00214 0.00028 0.09264 0.09302 1.63427 D61 0.26317 -0.00185 0.00035 -0.07381 -0.07353 0.18964 D62 -2.92139 0.00001 0.00064 0.07671 0.07735 -2.84403 D63 2.53448 -0.00094 -0.00064 -0.06260 -0.06331 2.47118 D64 -0.65007 0.00091 -0.00035 0.08791 0.08758 -0.56249 D65 -3.09090 -0.00114 -0.00148 -0.07264 -0.07364 3.11864 D66 0.00872 0.00076 -0.00120 0.07471 0.07304 0.08177 D67 -3.08786 -0.00023 -0.00029 -0.00145 -0.00174 -3.08960 D68 -0.97521 0.00014 -0.00010 0.00680 0.00673 -0.96848 D69 1.06121 0.00031 -0.00002 0.00808 0.00803 1.06924 D70 -1.00562 0.00058 0.00029 -0.00342 -0.00313 -1.00874 D71 1.09246 0.00055 0.00037 -0.00475 -0.00437 1.08809 D72 -3.09607 0.00043 0.00033 -0.00631 -0.00597 -3.10205 D73 -3.07825 -0.00038 -0.00005 -0.01640 -0.01645 -3.09470 D74 -0.98017 -0.00042 0.00003 -0.01773 -0.01770 -0.99787 D75 1.11448 -0.00054 -0.00001 -0.01928 -0.01930 1.09518 D76 1.09481 -0.00030 0.00026 -0.01904 -0.01878 1.07603 D77 -3.09030 -0.00034 0.00034 -0.02037 -0.02002 -3.11032 D78 -0.99565 -0.00045 0.00030 -0.02193 -0.02162 -1.01727 D79 -3.10796 0.00011 -0.00034 0.00649 0.00615 -3.10181 D80 0.05819 0.00013 -0.00058 0.00889 0.00832 0.06651 D81 0.00789 -0.00000 -0.00010 0.00005 -0.00005 0.00784 D82 -3.10914 0.00002 -0.00033 0.00246 0.00212 -3.10702 D83 3.10337 -0.00010 0.00039 -0.00645 -0.00606 3.09731 D84 -0.03280 -0.00014 0.00035 -0.00771 -0.00736 -0.04016 D85 -0.01313 0.00001 0.00015 -0.00022 -0.00007 -0.01320 D86 3.13388 -0.00004 0.00011 -0.00148 -0.00137 3.13251 D87 0.00040 0.00003 -0.00001 0.00115 0.00113 0.00154 D88 -3.13318 -0.00003 -0.00008 -0.00022 -0.00030 -3.13348 D89 3.11720 0.00001 0.00022 -0.00126 -0.00103 3.11617 D90 -0.01638 -0.00005 0.00016 -0.00263 -0.00247 -0.01885 D91 -0.00362 -0.00006 0.00008 -0.00216 -0.00208 -0.00571 D92 -3.13559 -0.00007 -0.00002 -0.00220 -0.00221 -3.13780 D93 3.12992 0.00000 0.00014 -0.00078 -0.00064 3.12929 D94 -0.00204 -0.00002 0.00005 -0.00082 -0.00077 -0.00281 D95 -0.00157 0.00006 -0.00002 0.00198 0.00196 0.00039 D96 -3.13405 0.00004 -0.00010 0.00185 0.00175 -3.13230 D97 3.13040 0.00008 0.00007 0.00202 0.00208 3.13248 D98 -0.00209 0.00006 -0.00001 0.00188 0.00188 -0.00021 D99 0.01005 -0.00004 -0.00009 -0.00080 -0.00089 0.00917 D100 -3.13699 0.00001 -0.00005 0.00046 0.00042 -3.13657 D101 -3.14061 -0.00002 -0.00001 -0.00067 -0.00068 -3.14129 D102 -0.00446 0.00003 0.00003 0.00060 0.00062 -0.00384 D103 3.00441 0.00106 -0.00310 0.05567 0.05261 3.05702 D104 -0.16185 0.00151 -0.00292 0.06736 0.06444 -0.09741 D105 0.00795 0.00047 -0.00008 0.01552 0.01545 0.02340 D106 3.12488 0.00091 0.00010 0.02721 0.02728 -3.13103 D107 -2.99970 -0.00097 0.00332 -0.05666 -0.05330 -3.05300 D108 0.18099 -0.00203 0.00307 -0.09017 -0.08707 0.09392 D109 -0.00888 -0.00044 0.00010 -0.01437 -0.01429 -0.02317 D110 -3.11137 -0.00150 -0.00015 -0.04788 -0.04806 3.12376 D111 -0.01446 0.00004 0.00007 0.00024 0.00032 -0.01414 D112 3.13309 -0.00003 0.00008 -0.00160 -0.00152 3.13156 D113 -3.13190 -0.00037 -0.00011 -0.01106 -0.01119 3.14009 D114 0.01564 -0.00044 -0.00010 -0.01291 -0.01303 0.00261 D115 0.02151 -0.00058 -0.00007 -0.01743 -0.01751 0.00399 D116 -3.12264 -0.00016 -0.00009 -0.00391 -0.00401 -3.12665 D117 -3.12610 -0.00051 -0.00007 -0.01556 -0.01565 3.14144 D118 0.01294 -0.00009 -0.00010 -0.00205 -0.00215 0.01079 D119 -0.02239 0.00060 0.00008 0.01859 0.01867 -0.00372 D120 3.12524 0.00073 0.00005 0.02303 0.02308 -3.13486 D121 3.12176 0.00018 0.00010 0.00509 0.00518 3.12693 D122 -0.01380 0.00032 0.00007 0.00952 0.00959 -0.00420 D123 0.01628 -0.00008 -0.00010 -0.00258 -0.00267 0.01362 D124 3.11937 0.00097 0.00014 0.03043 0.03059 -3.13322 D125 -3.13129 -0.00022 -0.00007 -0.00698 -0.00706 -3.13835 D126 -0.02820 0.00083 0.00017 0.02603 0.02620 -0.00200 D127 -3.04497 -0.00057 0.00143 -0.02095 -0.01932 -3.06429 D128 0.10758 -0.00077 0.00128 -0.02756 -0.02612 0.08145 D129 -0.00096 -0.00004 -0.00008 -0.00123 -0.00132 -0.00228 D130 -3.13159 -0.00024 -0.00024 -0.00785 -0.00813 -3.13972 D131 3.04065 -0.00015 -0.00157 0.01695 0.01558 3.05623 D132 -0.15346 0.00071 -0.00119 0.04233 0.04129 -0.11217 D133 -0.00864 0.00007 0.00015 -0.00014 0.00000 -0.00864 D134 3.08045 0.00093 0.00053 0.02524 0.02571 3.10616 D135 0.01473 -0.00017 -0.00006 -0.00315 -0.00317 0.01156 D136 -3.13199 -0.00006 -0.00008 -0.00137 -0.00145 -3.13344 D137 -3.13781 0.00003 0.00009 0.00345 0.00362 -3.13419 D138 -0.00134 0.00014 0.00007 0.00523 0.00534 0.00400 D139 -0.01873 0.00034 0.00013 0.00882 0.00893 -0.00981 D140 3.13142 0.00011 0.00003 0.00225 0.00225 3.13367 D141 3.12805 0.00023 0.00016 0.00699 0.00717 3.13522 D142 -0.00498 0.00000 0.00006 0.00042 0.00049 -0.00449 D143 0.00917 -0.00031 -0.00006 -0.01010 -0.01019 -0.00102 D144 -3.12211 -0.00043 -0.00016 -0.01192 -0.01207 -3.13418 D145 -3.14099 -0.00008 0.00004 -0.00351 -0.00350 3.13869 D146 0.01091 -0.00020 -0.00006 -0.00534 -0.00538 0.00554 D147 0.00456 0.00012 -0.00008 0.00588 0.00583 0.01040 D148 -3.08556 -0.00075 -0.00045 -0.01897 -0.01936 -3.10491 D149 3.13596 0.00023 0.00001 0.00764 0.00765 -3.13957 D150 0.04584 -0.00063 -0.00036 -0.01721 -0.01753 0.02830 D151 3.03469 -0.00002 -0.00029 -0.00377 -0.00396 3.03073 D152 -0.13149 -0.00005 0.00006 -0.00722 -0.00708 -0.13857 D153 0.00935 0.00023 -0.00028 0.01233 0.01203 0.02137 D154 3.12636 0.00020 0.00007 0.00889 0.00890 3.13526 D155 -3.04222 0.00011 0.00033 0.00314 0.00351 -3.03871 D156 0.09427 0.00003 0.00031 0.00106 0.00141 0.09567 D157 -0.02426 -0.00031 0.00036 -0.01504 -0.01465 -0.03891 D158 3.11222 -0.00039 0.00034 -0.01712 -0.01676 3.09547 D159 0.00756 -0.00001 0.00005 -0.00195 -0.00190 0.00566 D160 3.13637 0.00003 0.00014 -0.00082 -0.00069 3.13568 D161 -3.10964 0.00003 -0.00029 0.00146 0.00119 -3.10846 D162 0.01916 0.00006 -0.00020 0.00259 0.00240 0.02157 D163 -0.00968 -0.00015 0.00011 -0.00591 -0.00581 -0.01549 D164 3.13240 -0.00004 0.00008 -0.00158 -0.00150 3.13090 D165 -3.13842 -0.00019 0.00001 -0.00706 -0.00704 3.13772 D166 0.00366 -0.00008 -0.00002 -0.00273 -0.00274 0.00092 D167 -0.00521 0.00008 -0.00002 0.00319 0.00317 -0.00204 D168 3.14135 0.00011 -0.00002 0.00430 0.00430 -3.13753 D169 3.13589 -0.00003 0.00001 -0.00115 -0.00114 3.13475 D170 -0.00073 0.00000 0.00001 -0.00003 -0.00001 -0.00074 D171 0.02245 0.00018 -0.00021 0.00753 0.00735 0.02980 D172 -3.11410 0.00025 -0.00019 0.00956 0.00941 -3.10469 D173 -3.12408 0.00014 -0.00021 0.00642 0.00622 -3.11787 D174 0.02255 0.00022 -0.00019 0.00845 0.00828 0.03083 Item Value Threshold Converged? Maximum Force 0.006931 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.480755 0.001800 NO RMS Displacement 0.088766 0.001200 NO Predicted change in Energy=-2.257982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.521026 -0.376938 -0.147461 2 8 0 0.626711 -1.310339 -1.052329 3 6 0 1.775469 -0.444907 -1.045444 4 6 0 1.236222 0.620216 -0.105519 5 6 0 1.324444 2.036150 -0.579926 6 8 0 1.612572 2.383924 -1.711144 7 8 0 1.174270 2.911319 0.440077 8 6 0 1.273065 4.311878 0.090767 9 6 0 1.151765 5.110240 1.375876 10 1 0 0.209331 4.887205 1.885913 11 1 0 1.973675 4.874795 2.058841 12 1 0 1.180968 6.182602 1.153522 13 1 0 2.230146 4.484722 -0.411601 14 1 0 0.479234 4.552220 -0.623722 15 1 0 1.632176 0.544506 0.910574 16 1 0 1.934624 -0.019284 -2.042637 17 6 0 3.036472 -1.161563 -0.610535 18 6 0 2.999857 -2.265273 0.250197 19 6 0 4.183051 -2.874523 0.669948 20 6 0 5.418135 -2.388210 0.236956 21 6 0 5.462601 -1.291071 -0.625456 22 6 0 4.279008 -0.686607 -1.049579 23 1 0 4.315626 0.165274 -1.725312 24 1 0 6.418446 -0.909934 -0.975399 25 1 0 6.338362 -2.866153 0.562087 26 1 0 4.139385 -3.735447 1.332318 27 1 0 2.039790 -2.659373 0.569033 28 6 0 -1.533742 0.551833 -1.376222 29 6 0 -1.009482 0.778485 -2.659003 30 6 0 -1.783208 1.388288 -3.647329 31 6 0 -3.097831 1.767539 -3.380084 32 6 0 -3.634430 1.536908 -2.112802 33 6 0 -2.863307 0.928038 -1.123414 34 1 0 -3.306295 0.753209 -0.150209 35 1 0 -4.659652 1.821338 -1.891455 36 1 0 -3.703519 2.229675 -4.154901 37 1 0 -1.352169 1.561449 -4.629434 38 1 0 0.007667 0.492858 -2.893600 39 6 0 -1.597101 -1.956642 0.034110 40 6 0 -1.271630 -3.173825 -0.585455 41 6 0 -2.128557 -4.274791 -0.503500 42 6 0 -3.336014 -4.182678 0.186678 43 6 0 -3.675427 -2.979325 0.806667 44 6 0 -2.812893 -1.884593 0.734968 45 1 0 -3.090845 -0.975889 1.256683 46 1 0 -4.609623 -2.890711 1.355246 47 1 0 -4.004497 -5.037818 0.243065 48 1 0 -1.846694 -5.206889 -0.986882 49 1 0 -0.343187 -3.261370 -1.130285 50 6 0 -0.951151 0.289968 1.572937 51 6 0 -0.670157 -0.536809 2.672551 52 6 0 -0.831237 -0.076948 3.979686 53 6 0 -1.284942 1.222322 4.213468 54 6 0 -1.556291 2.057910 3.130556 55 6 0 -1.374478 1.602980 1.820959 56 1 0 -1.559752 2.284227 0.999091 57 1 0 -1.906526 3.073064 3.300557 58 1 0 -1.420957 1.580270 5.230372 59 1 0 -0.612457 -0.737696 4.814537 60 1 0 -0.345562 -1.561944 2.510344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1329684 0.1176903 0.0974907 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3607.7914035237 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997958 -0.003818 -0.009987 0.062978 Ang= -7.33 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33606854 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005708243 -0.000828414 -0.000438720 2 8 -0.003086152 0.000976194 -0.001154946 3 6 0.002300485 -0.000670303 0.000482708 4 6 0.001311213 -0.001016316 -0.002939410 5 6 0.011031605 0.007603939 0.009324124 6 8 -0.004340656 -0.003667356 -0.002760745 7 8 -0.001948593 -0.002119733 -0.004102120 8 6 -0.000349902 0.000531944 0.000505874 9 6 -0.000497480 -0.000344541 0.000286408 10 1 0.000026349 -0.000059070 -0.000204049 11 1 0.000119034 0.000262450 -0.000092211 12 1 0.000125342 0.000094828 0.000112682 13 1 -0.000209492 0.000068972 0.000043863 14 1 0.000080251 -0.000285790 -0.000482383 15 1 0.000117885 -0.000889550 -0.000219967 16 1 -0.000839623 0.000143195 0.000330854 17 6 -0.000313737 0.000673577 -0.000364585 18 6 -0.000114275 -0.000763446 -0.000030681 19 6 0.000119146 0.000027855 0.000165290 20 6 -0.000215620 0.000043666 -0.000052152 21 6 -0.000118192 -0.000208666 -0.000120486 22 6 0.000194016 0.000162246 -0.000436087 23 1 0.000054024 -0.000027269 0.000021262 24 1 0.000047274 0.000001910 0.000054170 25 1 0.000090599 0.000065517 0.000002705 26 1 0.000006602 0.000038870 -0.000003037 27 1 0.000017826 0.000120374 -0.000015300 28 6 -0.001195656 -0.002412407 0.001388524 29 6 0.001105286 0.000646295 -0.001402699 30 6 -0.000227265 -0.000268577 0.000333609 31 6 -0.000050648 0.000253642 0.000370704 32 6 -0.000263250 0.000409040 -0.000105654 33 6 0.002241951 0.000450925 -0.001211399 34 1 -0.000056538 0.000424800 -0.000003069 35 1 -0.000025608 -0.000082837 0.000006906 36 1 0.000388390 -0.000065761 -0.000242810 37 1 -0.000077157 -0.000029092 0.000041208 38 1 -0.000649314 0.000118803 0.000328417 39 6 0.004457991 -0.000796690 -0.000768997 40 6 -0.000955458 0.000871288 0.000247963 41 6 -0.000019797 -0.000325894 0.000115706 42 6 0.000495450 -0.000158273 -0.000250902 43 6 0.000119043 -0.000257559 -0.000062542 44 6 -0.001474671 0.001186086 0.000557219 45 1 -0.000166928 -0.000115242 -0.000154824 46 1 -0.000100391 0.000059511 -0.000085965 47 1 -0.000027514 0.000221969 -0.000037494 48 1 0.000018144 -0.000087555 0.000058895 49 1 0.000607131 -0.000431866 0.000686993 50 6 -0.001151532 0.002041686 0.001789461 51 6 -0.001052801 0.000563345 -0.000561215 52 6 0.000185829 0.000028108 -0.000063561 53 6 -0.000006205 0.000115925 0.000323056 54 6 0.000152464 -0.000602404 0.000495357 55 6 0.000625018 -0.000070317 0.000487559 56 1 -0.000830144 -0.001451557 -0.000051594 57 1 -0.000067487 -0.000121670 -0.000003768 58 1 -0.000038106 -0.000042349 -0.000132288 59 1 0.000107476 0.000021249 0.000124380 60 1 0.000032611 -0.000027705 -0.000130236 ------------------------------------------------------------------- Cartesian Forces: Max 0.011031605 RMS 0.001604716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004870151 RMS 0.000777313 Search for a local minimum. Step number 7 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -9.49D-04 DEPred=-2.26D-03 R= 4.20D-01 Trust test= 4.20D-01 RLast= 4.45D-01 DXMaxT set to 1.51D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00427 0.00506 0.00563 0.00636 Eigenvalues --- 0.00682 0.00693 0.01492 0.01505 0.01541 Eigenvalues --- 0.01770 0.01794 0.01958 0.02062 0.02192 Eigenvalues --- 0.02729 0.02826 0.02836 0.02839 0.02842 Eigenvalues --- 0.02844 0.02848 0.02849 0.02850 0.02851 Eigenvalues --- 0.02855 0.02855 0.02855 0.02856 0.02856 Eigenvalues --- 0.02856 0.02857 0.02858 0.02858 0.02858 Eigenvalues --- 0.02859 0.02860 0.02861 0.02861 0.02862 Eigenvalues --- 0.02862 0.02862 0.02863 0.02863 0.02865 Eigenvalues --- 0.02865 0.02872 0.03340 0.03463 0.04067 Eigenvalues --- 0.04372 0.04931 0.05309 0.05489 0.05523 Eigenvalues --- 0.05609 0.05860 0.07011 0.08134 0.09052 Eigenvalues --- 0.10876 0.11389 0.13185 0.13663 0.14056 Eigenvalues --- 0.14634 0.15834 0.15987 0.15995 0.15996 Eigenvalues --- 0.15996 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16032 0.16067 0.16141 0.18564 Eigenvalues --- 0.19348 0.21872 0.21987 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22002 0.22014 0.22036 Eigenvalues --- 0.22616 0.22928 0.23178 0.23443 0.23474 Eigenvalues --- 0.23521 0.24078 0.24348 0.24873 0.24966 Eigenvalues --- 0.24988 0.25026 0.25975 0.27350 0.28956 Eigenvalues --- 0.29199 0.29996 0.30728 0.31792 0.31842 Eigenvalues --- 0.31888 0.32125 0.32208 0.32231 0.32288 Eigenvalues --- 0.32299 0.32736 0.33183 0.33243 0.33248 Eigenvalues --- 0.33255 0.33260 0.33262 0.33264 0.33269 Eigenvalues --- 0.33274 0.33287 0.33296 0.33311 0.33347 Eigenvalues --- 0.33409 0.33457 0.33580 0.33617 0.33672 Eigenvalues --- 0.34880 0.42319 0.43308 0.50439 0.50447 Eigenvalues --- 0.50502 0.50512 0.50672 0.50765 0.50860 Eigenvalues --- 0.51903 0.52421 0.56273 0.56373 0.56482 Eigenvalues --- 0.56573 0.56594 0.56686 0.56727 0.56747 Eigenvalues --- 0.56760 0.56789 0.56799 0.56852 0.56861 Eigenvalues --- 0.56875 0.57205 0.57514 0.99739 RFO step: Lambda=-2.55625618D-03 EMin= 3.01591597D-03 Quartic linear search produced a step of -0.32919. Iteration 1 RMS(Cart)= 0.09137284 RMS(Int)= 0.00146127 Iteration 2 RMS(Cart)= 0.00414805 RMS(Int)= 0.00046929 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00046928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 -0.00136 0.00823 -0.02695 -0.01872 3.25837 R2 3.81893 0.00434 -0.01242 0.04784 0.03543 3.85435 R3 3.48349 0.00052 -0.00239 0.00801 0.00562 3.48911 R4 3.62826 -0.00271 0.00874 -0.03639 -0.02765 3.60061 R5 3.58029 -0.00173 -0.00262 0.00322 0.00060 3.58089 R6 2.71797 0.00222 0.00087 0.00339 0.00426 2.72223 R7 2.87135 0.00028 -0.00038 0.00249 0.00211 2.87345 R8 2.07085 -0.00031 -0.00084 0.00242 0.00158 2.07243 R9 2.86147 -0.00052 -0.00132 0.00316 0.00184 2.86331 R10 2.82684 0.00004 0.00133 -0.00336 -0.00203 2.82481 R11 2.06574 -0.00077 -0.00052 0.00042 -0.00010 2.06563 R12 2.30176 0.00082 -0.00044 0.00173 0.00128 2.30304 R13 2.55559 0.00161 -0.00040 0.00353 0.00313 2.55872 R14 2.73413 -0.00070 -0.00135 0.00248 0.00113 2.73526 R15 2.86816 -0.00018 0.00016 -0.00064 -0.00048 2.86767 R16 2.06858 -0.00015 -0.00036 0.00139 0.00103 2.06961 R17 2.06873 0.00034 -0.00040 0.00255 0.00214 2.07088 R18 2.06842 0.00008 -0.00033 0.00162 0.00129 2.06971 R19 2.06786 0.00025 -0.00017 0.00143 0.00126 2.06912 R20 2.07031 -0.00003 -0.00017 0.00081 0.00064 2.07095 R21 2.64587 -0.00042 -0.00055 0.00091 0.00036 2.64623 R22 2.64713 -0.00009 -0.00054 0.00121 0.00066 2.64779 R23 2.63705 0.00015 -0.00074 0.00222 0.00148 2.63853 R24 2.05164 0.00001 -0.00061 0.00238 0.00177 2.05341 R25 2.63846 -0.00011 -0.00054 0.00126 0.00072 2.63918 R26 2.05436 0.00003 -0.00061 0.00244 0.00183 2.05619 R27 2.63849 0.00009 -0.00077 0.00222 0.00145 2.63993 R28 2.05360 0.00008 -0.00058 0.00247 0.00189 2.05549 R29 2.63625 -0.00016 -0.00055 0.00124 0.00069 2.63694 R30 2.05395 0.00006 -0.00056 0.00236 0.00180 2.05575 R31 2.05595 0.00004 -0.00062 0.00251 0.00189 2.05783 R32 2.65353 -0.00097 0.00099 -0.00501 -0.00399 2.64955 R33 2.65450 -0.00054 -0.00053 0.00038 -0.00012 2.65438 R34 2.63703 -0.00001 -0.00105 0.00296 0.00191 2.63894 R35 2.04511 -0.00006 -0.00176 0.00607 0.00432 2.04942 R36 2.63445 0.00003 -0.00060 0.00187 0.00124 2.63569 R37 2.05304 0.00002 -0.00058 0.00229 0.00171 2.05475 R38 2.63692 0.00032 -0.00063 0.00223 0.00156 2.63848 R39 2.05344 0.00005 -0.00055 0.00229 0.00174 2.05518 R40 2.63496 -0.00026 -0.00116 0.00311 0.00194 2.63690 R41 2.05362 0.00002 -0.00067 0.00263 0.00196 2.05557 R42 2.04748 0.00034 0.00096 -0.00163 -0.00067 2.04681 R43 2.65325 0.00096 -0.00098 0.00501 0.00403 2.65728 R44 2.65541 0.00091 -0.00056 0.00263 0.00207 2.65749 R45 2.64100 -0.00024 -0.00138 0.00410 0.00271 2.64371 R46 2.04100 0.00098 0.00078 -0.00139 -0.00061 2.04039 R47 2.63397 0.00001 0.00029 -0.00154 -0.00126 2.63271 R48 2.05443 0.00005 -0.00055 0.00231 0.00175 2.05618 R49 2.63727 -0.00026 0.00028 -0.00211 -0.00183 2.63543 R50 2.05391 0.00006 -0.00061 0.00258 0.00197 2.05588 R51 2.63720 -0.00037 -0.00088 0.00197 0.00110 2.63829 R52 2.05408 0.00014 -0.00064 0.00276 0.00213 2.05621 R53 2.04858 0.00008 0.00186 -0.00489 -0.00304 2.04554 R54 2.65348 0.00025 -0.00151 0.00470 0.00318 2.65667 R55 2.64880 -0.00074 -0.00079 0.00134 0.00055 2.64935 R56 2.63617 -0.00001 -0.00076 0.00214 0.00138 2.63754 R57 2.05501 -0.00013 -0.00040 0.00142 0.00102 2.05602 R58 2.63791 0.00030 -0.00037 0.00127 0.00089 2.63881 R59 2.05401 0.00002 -0.00055 0.00224 0.00169 2.05570 R60 2.63516 0.00046 -0.00038 0.00131 0.00093 2.63609 R61 2.05339 0.00006 -0.00058 0.00241 0.00183 2.05522 R62 2.64228 -0.00087 -0.00089 0.00145 0.00057 2.64285 R63 2.05460 0.00002 -0.00069 0.00273 0.00203 2.05663 R64 2.04745 0.00122 0.00039 0.00150 0.00189 2.04934 A1 1.26706 0.00029 0.00006 -0.00022 -0.00020 1.26686 A2 1.86186 0.00065 0.00301 -0.00112 0.00189 1.86375 A3 1.54822 -0.00118 -0.00131 0.00073 -0.00055 1.54768 A4 2.52099 0.00035 0.00046 -0.00504 -0.00454 2.51645 A5 1.81619 -0.00105 -0.00136 0.00237 0.00100 1.81719 A6 2.67111 -0.00117 -0.00299 0.00336 0.00037 2.67149 A7 1.57567 0.00022 0.00530 -0.01449 -0.00917 1.56650 A8 1.74130 0.00223 0.00528 -0.00690 -0.00161 1.73969 A9 1.87886 -0.00109 -0.00224 0.00261 0.00034 1.87920 A10 1.64737 0.00017 -0.00657 0.01622 0.00967 1.65704 A11 1.77445 0.00021 -0.00330 0.01160 0.00827 1.78272 A12 1.71257 0.00065 -0.00233 0.00738 0.00503 1.71761 A13 1.92340 -0.00031 0.00348 -0.01564 -0.01213 1.91127 A14 1.96246 -0.00018 0.00003 -0.00026 -0.00025 1.96222 A15 1.92004 0.00032 0.00073 0.00183 0.00254 1.92258 A16 2.03716 -0.00086 0.00110 -0.00717 -0.00602 2.03114 A17 1.90100 0.00038 -0.00256 0.01177 0.00921 1.91021 A18 1.52065 -0.00115 0.00479 -0.01580 -0.01101 1.50964 A19 2.10801 0.00097 -0.00184 0.01013 0.00823 2.11624 A20 1.87557 0.00023 0.00195 -0.00330 -0.00135 1.87422 A21 2.03354 0.00032 -0.00004 -0.00320 -0.00318 2.03037 A22 1.98002 0.00018 -0.00026 -0.00058 -0.00084 1.97918 A23 1.91663 -0.00055 -0.00308 0.00839 0.00527 1.92190 A24 2.18798 0.00011 -0.00018 0.00653 0.00130 2.18928 A25 1.94636 0.00091 -0.00166 0.01375 0.00708 1.95344 A26 2.14358 -0.00046 0.00329 -0.00536 -0.00708 2.13650 A27 2.02279 0.00028 -0.00005 0.00129 0.00124 2.02403 A28 1.87476 -0.00014 -0.00056 0.00235 0.00178 1.87654 A29 1.90006 -0.00024 -0.00298 0.00884 0.00585 1.90592 A30 1.89714 0.00051 0.00398 -0.01044 -0.00647 1.89067 A31 1.95563 0.00023 -0.00063 0.00250 0.00186 1.95748 A32 1.95971 -0.00041 0.00102 -0.00610 -0.00508 1.95463 A33 1.87530 0.00006 -0.00080 0.00284 0.00204 1.87734 A34 1.93497 0.00015 -0.00080 0.00348 0.00268 1.93765 A35 1.93398 0.00022 0.00130 -0.00291 -0.00160 1.93238 A36 1.91867 -0.00007 -0.00088 0.00252 0.00163 1.92030 A37 1.88814 -0.00012 0.00006 -0.00035 -0.00028 1.88785 A38 1.89334 -0.00005 0.00011 -0.00085 -0.00074 1.89260 A39 1.89363 -0.00014 0.00022 -0.00202 -0.00180 1.89183 A40 2.12689 0.00006 -0.00038 0.00124 0.00086 2.12775 A41 2.08081 -0.00027 0.00048 -0.00197 -0.00149 2.07933 A42 2.07505 0.00021 -0.00005 0.00055 0.00050 2.07555 A43 2.10238 -0.00008 -0.00018 0.00046 0.00028 2.10267 A44 2.08267 0.00014 -0.00015 0.00124 0.00109 2.08376 A45 2.09782 -0.00006 0.00034 -0.00171 -0.00137 2.09645 A46 2.09981 -0.00003 0.00023 -0.00088 -0.00065 2.09916 A47 2.08859 0.00003 -0.00029 0.00114 0.00085 2.08944 A48 2.09476 0.00000 0.00005 -0.00024 -0.00019 2.09457 A49 2.08681 -0.00001 -0.00003 0.00015 0.00012 2.08693 A50 2.09798 0.00004 0.00004 -0.00000 0.00004 2.09802 A51 2.09835 -0.00003 -0.00002 -0.00013 -0.00015 2.09821 A52 2.09583 -0.00001 -0.00014 0.00049 0.00035 2.09618 A53 2.09719 -0.00002 0.00012 -0.00056 -0.00044 2.09675 A54 2.09013 0.00003 0.00003 0.00008 0.00010 2.09023 A55 2.10641 -0.00009 0.00017 -0.00075 -0.00059 2.10583 A56 2.08290 0.00009 -0.00015 0.00101 0.00086 2.08376 A57 2.09387 -0.00000 -0.00002 -0.00025 -0.00027 2.09360 A58 2.07734 0.00069 -0.00174 0.00939 0.00744 2.08478 A59 2.13526 -0.00133 0.00027 -0.00690 -0.00687 2.12840 A60 2.06527 0.00072 0.00004 0.00263 0.00262 2.06788 A61 2.10660 -0.00013 -0.00037 0.00014 -0.00021 2.10640 A62 2.10172 -0.00006 0.00185 -0.00627 -0.00450 2.09723 A63 2.07479 0.00019 -0.00154 0.00637 0.00476 2.07955 A64 2.10130 -0.00031 0.00006 -0.00114 -0.00108 2.10022 A65 2.08278 0.00018 -0.00025 0.00151 0.00126 2.08405 A66 2.09910 0.00013 0.00018 -0.00035 -0.00017 2.09892 A67 2.08491 0.00022 0.00019 0.00070 0.00086 2.08577 A68 2.09975 -0.00014 -0.00006 -0.00062 -0.00066 2.09909 A69 2.09847 -0.00008 -0.00011 -0.00017 -0.00026 2.09820 A70 2.09893 -0.00026 0.00016 -0.00134 -0.00117 2.09776 A71 2.09961 0.00005 0.00039 -0.00136 -0.00098 2.09863 A72 2.08460 0.00021 -0.00054 0.00269 0.00215 2.08675 A73 2.10912 -0.00024 -0.00008 -0.00103 -0.00108 2.10804 A74 2.10067 -0.00014 -0.00011 -0.00095 -0.00113 2.09955 A75 2.07338 0.00038 -0.00002 0.00214 0.00204 2.07542 A76 2.14316 -0.00168 0.00466 -0.01434 -0.00969 2.13346 A77 2.08277 0.00235 -0.00577 0.01986 0.01408 2.09685 A78 2.05455 -0.00066 0.00068 -0.00439 -0.00369 2.05086 A79 2.11171 0.00021 -0.00068 0.00280 0.00212 2.11383 A80 2.08534 -0.00022 0.00081 -0.00245 -0.00165 2.08369 A81 2.08612 0.00001 -0.00015 -0.00031 -0.00047 2.08565 A82 2.10383 -0.00009 0.00052 -0.00177 -0.00125 2.10257 A83 2.08331 -0.00002 -0.00179 0.00591 0.00412 2.08744 A84 2.09604 0.00010 0.00127 -0.00414 -0.00287 2.09317 A85 2.08019 0.00030 -0.00009 0.00083 0.00073 2.08092 A86 2.10191 -0.00008 -0.00029 0.00101 0.00072 2.10263 A87 2.10108 -0.00022 0.00037 -0.00183 -0.00145 2.09963 A88 2.09816 -0.00002 -0.00074 0.00195 0.00122 2.09938 A89 2.09847 -0.00002 0.00154 -0.00523 -0.00369 2.09477 A90 2.08653 0.00004 -0.00081 0.00328 0.00248 2.08900 A91 2.11784 0.00027 0.00028 0.00061 0.00087 2.11871 A92 2.10001 0.00005 -0.00015 -0.00042 -0.00062 2.09939 A93 2.06503 -0.00032 -0.00041 0.00050 0.00005 2.06508 A94 2.04700 0.00383 0.00138 0.00651 0.00787 2.05488 A95 2.16394 -0.00487 -0.00292 -0.00383 -0.00674 2.15721 A96 2.06397 0.00104 0.00218 -0.00449 -0.00230 2.06167 A97 2.11365 -0.00080 -0.00176 0.00363 0.00187 2.11552 A98 2.09206 0.00042 0.00082 -0.00161 -0.00079 2.09128 A99 2.07715 0.00039 0.00096 -0.00193 -0.00098 2.07617 A100 2.09587 -0.00014 0.00046 -0.00154 -0.00107 2.09480 A101 2.08986 -0.00001 -0.00050 0.00143 0.00093 2.09078 A102 2.09740 0.00015 0.00004 0.00012 0.00016 2.09756 A103 2.08394 0.00028 0.00061 -0.00094 -0.00033 2.08361 A104 2.09905 -0.00004 -0.00055 0.00171 0.00116 2.10021 A105 2.10019 -0.00024 -0.00006 -0.00078 -0.00083 2.09936 A106 2.10259 -0.00014 -0.00074 0.00169 0.00095 2.10354 A107 2.09525 0.00019 0.00043 -0.00073 -0.00030 2.09495 A108 2.08532 -0.00005 0.00032 -0.00095 -0.00064 2.08468 A109 2.10572 -0.00023 -0.00063 0.00138 0.00076 2.10648 A110 2.10182 -0.00044 -0.00036 -0.00086 -0.00122 2.10060 A111 2.07562 0.00068 0.00099 -0.00050 0.00049 2.07611 D1 -0.08652 0.00006 -0.00370 0.01520 0.01150 -0.07502 D2 1.65700 -0.00118 -0.00596 0.01800 0.01203 1.66903 D3 -2.88414 0.00081 -0.00074 0.01098 0.01024 -2.87391 D4 -1.21317 -0.00051 -0.01386 0.03937 0.02551 -1.18766 D5 0.08029 0.00001 0.00352 -0.01420 -0.01069 0.06961 D6 2.16359 -0.00009 0.00608 -0.02556 -0.01950 2.14409 D7 -1.90404 0.00016 0.00204 -0.00823 -0.00620 -1.91025 D8 -1.72415 -0.00102 -0.00005 -0.01234 -0.01239 -1.73655 D9 0.35914 -0.00112 0.00252 -0.02370 -0.02120 0.33794 D10 2.57469 -0.00086 -0.00153 -0.00637 -0.00791 2.56678 D11 0.91893 -0.00025 0.00610 -0.01992 -0.01381 0.90512 D12 3.00223 -0.00035 0.00867 -0.03128 -0.02262 2.97961 D13 -1.06541 -0.00009 0.00462 -0.01395 -0.00932 -1.07473 D14 2.66904 0.00014 0.00099 -0.01141 -0.01040 2.65864 D15 -1.53084 0.00004 0.00356 -0.02277 -0.01921 -1.55006 D16 0.68470 0.00030 -0.00049 -0.00544 -0.00592 0.67879 D17 -0.38565 0.00016 0.01739 -0.00995 0.00746 -0.37819 D18 2.64344 0.00103 0.00461 0.04425 0.04886 2.69230 D19 0.93573 0.00033 0.01764 -0.00980 0.00784 0.94357 D20 -2.31836 0.00120 0.00487 0.04440 0.04923 -2.26913 D21 -1.98412 0.00062 0.01657 -0.00842 0.00819 -1.97593 D22 1.04497 0.00149 0.00379 0.04578 0.04959 1.09456 D23 2.59160 -0.00010 0.02231 -0.02399 -0.00169 2.58991 D24 -0.66250 0.00077 0.00953 0.03021 0.03971 -0.62279 D25 -0.07483 -0.00018 -0.00723 0.00896 0.00172 -0.07311 D26 -3.13561 -0.00029 -0.00157 -0.00778 -0.00937 3.13821 D27 -0.86414 -0.00007 -0.00963 0.01423 0.00460 -0.85954 D28 2.35827 -0.00018 -0.00396 -0.00252 -0.00649 2.35177 D29 1.78746 0.00034 -0.00426 0.00776 0.00350 1.79096 D30 -1.27332 0.00022 0.00141 -0.00899 -0.00759 -1.28091 D31 -2.59731 -0.00043 -0.00726 0.01284 0.00563 -2.59168 D32 0.62510 -0.00054 -0.00159 -0.00390 -0.00546 0.61964 D33 -0.64281 0.00056 0.03781 -0.08055 -0.04272 -0.68553 D34 2.35826 0.00071 0.04379 -0.09614 -0.05233 2.30592 D35 -1.68133 -0.00005 0.02954 -0.06078 -0.03124 -1.71257 D36 1.31974 0.00009 0.03553 -0.07638 -0.04085 1.27889 D37 2.77167 0.00108 0.02945 -0.05873 -0.02930 2.74237 D38 -0.51045 0.00123 0.03544 -0.07433 -0.03891 -0.54936 D39 0.99646 -0.00118 0.02637 -0.05733 -0.03095 0.96550 D40 -2.28567 -0.00103 0.03236 -0.07292 -0.04056 -2.32623 D41 0.11101 0.00006 0.00433 -0.01812 -0.01388 0.09713 D42 -1.89416 -0.00050 0.00348 -0.01851 -0.01507 -1.90923 D43 2.26461 -0.00064 0.00425 -0.02227 -0.01807 2.24653 D44 -0.09335 0.00009 -0.00429 0.01731 0.01297 -0.08038 D45 -2.24361 -0.00047 -0.00488 0.01542 0.01050 -2.23311 D46 1.78815 -0.00015 -0.00006 0.00671 0.00662 1.79477 D47 1.91446 0.00016 -0.00127 0.00395 0.00265 1.91711 D48 -0.23580 -0.00040 -0.00187 0.00206 0.00018 -0.23562 D49 -2.48723 -0.00008 0.00296 -0.00665 -0.00370 -2.49092 D50 -2.19186 0.00027 -0.00328 0.01600 0.01270 -2.17916 D51 1.94107 -0.00029 -0.00387 0.01411 0.01023 1.95130 D52 -0.31035 0.00003 0.00095 0.00540 0.00634 -0.30401 D53 -0.48693 0.00010 -0.00606 0.03045 0.02439 -0.46254 D54 2.68671 0.00013 -0.00810 0.03678 0.02868 2.71539 D55 1.47265 0.00026 -0.00835 0.03515 0.02680 1.49946 D56 -1.63690 0.00028 -0.01039 0.04148 0.03110 -1.60580 D57 -2.62405 0.00035 -0.00870 0.04219 0.03348 -2.59056 D58 0.54959 0.00037 -0.01074 0.04852 0.03778 0.58737 D59 -1.61524 0.00338 0.01905 0.10081 0.11995 -1.49529 D60 1.63427 -0.00237 -0.03062 -0.05134 -0.08200 1.55227 D61 0.18964 0.00272 0.02420 0.08401 0.10827 0.29791 D62 -2.84403 -0.00303 -0.02546 -0.06814 -0.09368 -2.93771 D63 2.47118 0.00275 0.02084 0.08840 0.10929 2.58047 D64 -0.56249 -0.00301 -0.02883 -0.06375 -0.09266 -0.65516 D65 3.11864 0.00259 0.02424 0.06327 0.08687 -3.07767 D66 0.08177 -0.00303 -0.02405 -0.08518 -0.10858 -0.02682 D67 -3.08960 -0.00010 0.00057 -0.00309 -0.00252 -3.09212 D68 -0.96848 -0.00004 -0.00222 0.00642 0.00420 -0.96428 D69 1.06924 0.00018 -0.00264 0.00890 0.00626 1.07550 D70 -1.00874 -0.00030 0.00103 -0.00881 -0.00778 -1.01652 D71 1.08809 -0.00020 0.00144 -0.00887 -0.00743 1.08066 D72 -3.10205 -0.00028 0.00197 -0.01160 -0.00964 -3.11168 D73 -3.09470 -0.00005 0.00542 -0.02266 -0.01725 -3.11195 D74 -0.99787 0.00004 0.00583 -0.02272 -0.01690 -1.01477 D75 1.09518 -0.00003 0.00635 -0.02546 -0.01911 1.07607 D76 1.07603 -0.00001 0.00618 -0.02376 -0.01758 1.05845 D77 -3.11032 0.00009 0.00659 -0.02382 -0.01723 -3.12755 D78 -1.01727 0.00001 0.00712 -0.02656 -0.01944 -1.03671 D79 -3.10181 0.00002 -0.00202 0.00556 0.00354 -3.09827 D80 0.06651 -0.00002 -0.00274 0.00609 0.00335 0.06986 D81 0.00784 -0.00001 0.00002 -0.00080 -0.00079 0.00706 D82 -3.10702 -0.00006 -0.00070 -0.00027 -0.00097 -3.10799 D83 3.09731 0.00001 0.00200 -0.00482 -0.00283 3.09449 D84 -0.04016 -0.00002 0.00242 -0.00690 -0.00447 -0.04464 D85 -0.01320 0.00003 0.00002 0.00131 0.00133 -0.01187 D86 3.13251 0.00001 0.00045 -0.00077 -0.00032 3.13219 D87 0.00154 -0.00000 -0.00037 0.00112 0.00075 0.00229 D88 -3.13348 -0.00003 0.00010 -0.00124 -0.00114 -3.13462 D89 3.11617 0.00004 0.00034 0.00064 0.00098 3.11714 D90 -0.01885 0.00001 0.00081 -0.00173 -0.00092 -0.01976 D91 -0.00571 -0.00000 0.00069 -0.00192 -0.00123 -0.00694 D92 -3.13780 -0.00004 0.00073 -0.00310 -0.00237 -3.14017 D93 3.12929 0.00003 0.00021 0.00046 0.00067 3.12996 D94 -0.00281 -0.00001 0.00025 -0.00072 -0.00047 -0.00328 D95 0.00039 0.00002 -0.00064 0.00241 0.00177 0.00216 D96 -3.13230 -0.00000 -0.00058 0.00139 0.00082 -3.13148 D97 3.13248 0.00006 -0.00069 0.00360 0.00291 3.13539 D98 -0.00021 0.00003 -0.00062 0.00258 0.00196 0.00175 D99 0.00917 -0.00004 0.00029 -0.00213 -0.00184 0.00733 D100 -3.13657 -0.00001 -0.00014 -0.00004 -0.00017 -3.13674 D101 -3.14129 -0.00001 0.00022 -0.00112 -0.00089 3.14100 D102 -0.00384 0.00001 -0.00021 0.00097 0.00077 -0.00307 D103 3.05702 0.00036 -0.01732 0.05650 0.03935 3.09637 D104 -0.09741 0.00080 -0.02121 0.07878 0.05768 -0.03973 D105 0.02340 -0.00034 -0.00509 0.00513 0.00002 0.02342 D106 -3.13103 0.00010 -0.00898 0.02742 0.01835 -3.11268 D107 -3.05300 -0.00061 0.01754 -0.05991 -0.04227 -3.09527 D108 0.09392 -0.00057 0.02866 -0.09673 -0.06796 0.02596 D109 -0.02317 0.00026 0.00470 -0.00565 -0.00095 -0.02412 D110 3.12376 0.00030 0.01582 -0.04247 -0.02665 3.09711 D111 -0.01414 0.00030 -0.00010 0.00820 0.00812 -0.00602 D112 3.13156 0.00018 0.00050 0.00338 0.00389 3.13545 D113 3.14009 -0.00014 0.00368 -0.01366 -0.00995 3.13014 D114 0.00261 -0.00025 0.00429 -0.01848 -0.01419 -0.01158 D115 0.00399 -0.00014 0.00576 -0.02092 -0.01517 -0.01118 D116 -3.12665 -0.00031 0.00132 -0.01114 -0.00982 -3.13648 D117 3.14144 -0.00003 0.00515 -0.01605 -0.01090 3.13054 D118 0.01079 -0.00019 0.00071 -0.00626 -0.00555 0.00524 D119 -0.00372 0.00005 -0.00614 0.02036 0.01421 0.01049 D120 -3.13486 -0.00008 -0.00760 0.02195 0.01438 -3.12048 D121 3.12693 0.00022 -0.00170 0.01058 0.00886 3.13580 D122 -0.00420 0.00009 -0.00316 0.01217 0.00903 0.00483 D123 0.01362 -0.00012 0.00088 -0.00714 -0.00624 0.00738 D124 -3.13322 -0.00016 -0.01007 0.02910 0.01910 -3.11412 D125 -3.13835 0.00000 0.00232 -0.00874 -0.00642 3.13842 D126 -0.00200 -0.00003 -0.00862 0.02750 0.01892 0.01692 D127 -3.06429 -0.00007 0.00636 -0.01515 -0.00876 -3.07306 D128 0.08145 -0.00027 0.00860 -0.02713 -0.01850 0.06295 D129 -0.00228 0.00017 0.00044 0.00241 0.00284 0.00056 D130 -3.13972 -0.00003 0.00268 -0.00957 -0.00690 3.13657 D131 3.05623 -0.00005 -0.00513 0.01289 0.00778 3.06400 D132 -0.11217 0.00007 -0.01359 0.04384 0.03026 -0.08191 D133 -0.00864 -0.00010 -0.00000 -0.00247 -0.00247 -0.01110 D134 3.10616 0.00002 -0.00846 0.02848 0.02002 3.12617 D135 0.01156 -0.00018 0.00104 -0.00713 -0.00608 0.00547 D136 -3.13344 -0.00011 0.00048 -0.00422 -0.00374 -3.13718 D137 -3.13419 0.00002 -0.00119 0.00485 0.00366 -3.13053 D138 0.00400 0.00009 -0.00176 0.00776 0.00601 0.01001 D139 -0.00981 0.00011 -0.00294 0.01168 0.00874 -0.00107 D140 3.13367 0.00015 -0.00074 0.00546 0.00471 3.13838 D141 3.13522 0.00004 -0.00236 0.00873 0.00637 3.14159 D142 -0.00449 0.00008 -0.00016 0.00250 0.00234 -0.00215 D143 -0.00102 -0.00004 0.00335 -0.01169 -0.00834 -0.00936 D144 -3.13418 -0.00001 0.00397 -0.01294 -0.00897 3.14004 D145 3.13869 -0.00008 0.00115 -0.00546 -0.00431 3.13438 D146 0.00554 -0.00005 0.00177 -0.00672 -0.00495 0.00059 D147 0.01040 0.00003 -0.00192 0.00724 0.00533 0.01573 D148 -3.10491 -0.00009 0.00637 -0.02310 -0.01672 -3.12163 D149 -3.13957 0.00000 -0.00252 0.00845 0.00593 -3.13364 D150 0.02830 -0.00012 0.00577 -0.02189 -0.01612 0.01219 D151 3.03073 -0.00067 0.00130 -0.01121 -0.00997 3.02076 D152 -0.13857 -0.00035 0.00233 -0.00751 -0.00523 -0.14380 D153 0.02137 -0.00030 -0.00396 0.00348 -0.00047 0.02090 D154 3.13526 0.00002 -0.00293 0.00718 0.00427 3.13953 D155 -3.03871 -0.00010 -0.00116 0.00709 0.00588 -3.03283 D156 0.09567 0.00032 -0.00046 0.01184 0.01133 0.10701 D157 -0.03891 0.00025 0.00482 -0.00782 -0.00301 -0.04192 D158 3.09547 0.00067 0.00552 -0.00307 0.00245 3.09792 D159 0.00566 0.00015 0.00063 0.00277 0.00339 0.00905 D160 3.13568 0.00022 0.00023 0.00452 0.00475 3.14044 D161 -3.10846 -0.00017 -0.00039 -0.00091 -0.00132 -3.10977 D162 0.02157 -0.00011 -0.00079 0.00085 0.00005 0.02162 D163 -0.01549 0.00006 0.00191 -0.00474 -0.00282 -0.01831 D164 3.13090 -0.00008 0.00050 -0.00350 -0.00300 3.12790 D165 3.13772 -0.00000 0.00232 -0.00651 -0.00419 3.13352 D166 0.00092 -0.00015 0.00090 -0.00527 -0.00437 -0.00345 D167 -0.00204 -0.00010 -0.00104 0.00041 -0.00063 -0.00267 D168 -3.13753 -0.00026 -0.00142 -0.00064 -0.00207 -3.13960 D169 3.13475 0.00004 0.00038 -0.00083 -0.00044 3.13430 D170 -0.00074 -0.00012 0.00000 -0.00188 -0.00189 -0.00263 D171 0.02980 -0.00007 -0.00242 0.00608 0.00365 0.03344 D172 -3.10469 -0.00048 -0.00310 0.00140 -0.00173 -3.10642 D173 -3.11787 0.00009 -0.00205 0.00713 0.00508 -3.11278 D174 0.03083 -0.00032 -0.00272 0.00245 -0.00029 0.03054 Item Value Threshold Converged? Maximum Force 0.004870 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.420177 0.001800 NO RMS Displacement 0.091086 0.001200 NO Predicted change in Energy=-1.799689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.440147 -0.457798 -0.157642 2 8 0 0.823904 -1.161663 -1.095622 3 6 0 1.833899 -0.135052 -1.061902 4 6 0 1.149457 0.818683 -0.095439 5 6 0 1.021683 2.238829 -0.544176 6 8 0 1.140262 2.630544 -1.692118 7 8 0 0.637497 3.055373 0.465288 8 6 0 0.406623 4.438981 0.108363 9 6 0 0.058455 5.187240 1.381830 10 1 0 -0.822723 4.751713 1.864943 11 1 0 0.890583 5.150441 2.092519 12 1 0 -0.155086 6.237597 1.153467 13 1 0 1.303614 4.840849 -0.374698 14 1 0 -0.407617 4.474619 -0.624204 15 1 0 1.560168 0.779763 0.916805 16 1 0 1.919113 0.327536 -2.052590 17 6 0 3.186627 -0.668741 -0.636312 18 6 0 3.312978 -1.803238 0.174771 19 6 0 4.572300 -2.239043 0.591541 20 6 0 5.720970 -1.544935 0.205211 21 6 0 5.603082 -0.415524 -0.608498 22 6 0 4.344397 0.015749 -1.029074 23 1 0 4.255622 0.893785 -1.667042 24 1 0 6.492429 0.126531 -0.922616 25 1 0 6.701579 -1.886147 0.529413 26 1 0 4.656654 -3.125918 1.216258 27 1 0 2.422694 -2.358158 0.457951 28 6 0 -1.608426 0.335437 -1.347153 29 6 0 -1.158446 0.679302 -2.629769 30 6 0 -2.033479 1.230881 -3.567959 31 6 0 -3.373410 1.441326 -3.242973 32 6 0 -3.838001 1.083851 -1.975766 33 6 0 -2.964464 0.531902 -1.038004 34 1 0 -3.352349 0.238294 -0.070275 35 1 0 -4.884959 1.224479 -1.716290 36 1 0 -4.055037 1.866548 -3.976010 37 1 0 -1.660950 1.495199 -4.554690 38 1 0 -0.122933 0.514030 -2.906455 39 6 0 -1.240677 -2.181646 -0.023843 40 6 0 -0.719726 -3.304456 -0.691094 41 6 0 -1.371714 -4.541270 -0.642362 42 6 0 -2.561736 -4.685033 0.067641 43 6 0 -3.096252 -3.581140 0.731458 44 6 0 -2.438814 -2.350103 0.692897 45 1 0 -2.872138 -1.519326 1.234880 46 1 0 -4.025773 -3.678510 1.288656 47 1 0 -3.070363 -5.646084 0.103104 48 1 0 -0.944518 -5.394989 -1.164471 49 1 0 0.196293 -3.208157 -1.254517 50 6 0 -0.936858 0.088729 1.587442 51 6 0 -0.546444 -0.726364 2.664292 52 6 0 -0.746862 -0.324059 3.985670 53 6 0 -1.354771 0.903261 4.257803 54 6 0 -1.736969 1.727373 3.199182 55 6 0 -1.512664 1.334009 1.875982 56 1 0 -1.789854 2.008776 1.073539 57 1 0 -2.209900 2.686945 3.399190 58 1 0 -1.524932 1.216044 5.285440 59 1 0 -0.436795 -0.973571 4.801369 60 1 0 -0.098482 -1.699041 2.472002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325030 0.1194558 0.0977315 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3613.2267621690 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.61D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996530 -0.012716 -0.003560 -0.082182 Ang= -9.55 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33666673 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003937785 -0.003586396 -0.003881484 2 8 0.000537880 0.001880900 -0.000745646 3 6 0.002360032 -0.000909965 0.000570072 4 6 0.007076906 0.000895121 0.001609120 5 6 -0.009227849 -0.005825839 -0.004581170 6 8 0.003217354 0.001293964 0.003101975 7 8 0.004734778 0.002701073 0.000665958 8 6 -0.002345715 -0.000784247 0.000173726 9 6 0.000318306 0.000790242 0.000462404 10 1 0.000361558 -0.000262823 0.000158073 11 1 -0.000101955 0.000058780 -0.000367519 12 1 -0.000150915 0.000001786 0.000299579 13 1 -0.000579551 0.000388321 -0.000073917 14 1 0.000858717 -0.000098841 0.000098757 15 1 -0.000494608 -0.000326979 -0.000041552 16 1 -0.000029678 0.001075605 0.000201155 17 6 -0.000570119 0.000095714 -0.000298176 18 6 -0.000500791 -0.000469326 0.000126902 19 6 0.000349691 0.000019189 0.000083249 20 6 -0.000106808 0.000110087 0.000083581 21 6 0.000073403 -0.000082793 -0.000039136 22 6 0.000300106 0.000043550 -0.000092922 23 1 -0.000312011 0.000511867 0.000164695 24 1 -0.000516040 0.000113085 -0.000258643 25 1 -0.000194109 -0.000443763 -0.000381609 26 1 0.000290788 -0.000571022 -0.000188490 27 1 0.000636964 -0.000074061 0.000183081 28 6 0.000749693 -0.000186908 -0.001069138 29 6 0.000959372 0.000067346 0.001439693 30 6 0.000030932 -0.000030436 0.000145631 31 6 -0.000286644 0.000126316 0.000591937 32 6 -0.000104475 0.000599221 0.000002443 33 6 0.000490952 -0.000848631 -0.000172370 34 1 0.000827598 0.000578622 -0.000996702 35 1 0.000435508 0.000186730 0.000524591 36 1 0.000318048 0.000532149 0.000062659 37 1 -0.000211170 0.000539890 -0.000302281 38 1 -0.000564799 -0.000428124 -0.001265897 39 6 0.000041688 0.001519953 0.001379488 40 6 -0.002959864 0.000570336 -0.000157955 41 6 0.001091331 -0.000142324 0.000411632 42 6 -0.000687800 -0.000170086 0.000028232 43 6 0.000300245 0.000185233 -0.001306174 44 6 -0.001791403 -0.000744087 0.001469506 45 1 0.000531132 0.000752239 -0.001219824 46 1 0.000729357 -0.000038019 0.000247389 47 1 0.000617542 -0.000049180 -0.000050421 48 1 0.000736117 -0.000147788 -0.000372103 49 1 0.000228977 0.000045796 0.000775418 50 6 -0.001624781 0.003792561 0.002024269 51 6 -0.000947889 -0.000030663 0.000239500 52 6 0.000263574 -0.000242082 -0.000297397 53 6 0.000034776 0.000263049 0.000314654 54 6 -0.000071701 -0.000888345 0.000318502 55 6 0.000005449 -0.000986334 -0.000469516 56 1 -0.001077870 -0.000252719 0.000042801 57 1 -0.000295666 0.000132592 0.000681927 58 1 -0.000119990 -0.000399412 0.000432020 59 1 0.000064837 -0.000662044 0.000070435 60 1 0.000238380 -0.000188079 -0.000555013 ------------------------------------------------------------------- Cartesian Forces: Max 0.009227849 RMS 0.001454230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004719968 RMS 0.000786850 Search for a local minimum. Step number 8 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.98D-04 DEPred=-1.80D-03 R= 3.32D-01 Trust test= 3.32D-01 RLast= 3.72D-01 DXMaxT set to 1.51D+00 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00297 0.00393 0.00487 0.00572 0.00670 Eigenvalues --- 0.00680 0.00861 0.01298 0.01500 0.01518 Eigenvalues --- 0.01787 0.01815 0.01964 0.02191 0.02465 Eigenvalues --- 0.02818 0.02826 0.02836 0.02837 0.02842 Eigenvalues --- 0.02844 0.02848 0.02848 0.02850 0.02851 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02856 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02859 0.02860 0.02861 0.02862 0.02862 Eigenvalues --- 0.02862 0.02863 0.02863 0.02865 0.02865 Eigenvalues --- 0.02870 0.03011 0.03436 0.03991 0.04347 Eigenvalues --- 0.04793 0.04987 0.05352 0.05510 0.05522 Eigenvalues --- 0.05603 0.05910 0.07076 0.08134 0.08957 Eigenvalues --- 0.10776 0.11393 0.13124 0.13673 0.14104 Eigenvalues --- 0.14833 0.15466 0.15988 0.15995 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16046 0.16066 0.16173 0.17153 Eigenvalues --- 0.19502 0.21865 0.21986 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22003 0.22016 0.22039 Eigenvalues --- 0.22684 0.22951 0.23181 0.23459 0.23476 Eigenvalues --- 0.23639 0.24090 0.24379 0.24859 0.24966 Eigenvalues --- 0.24990 0.25083 0.26327 0.27378 0.28960 Eigenvalues --- 0.29401 0.29832 0.30738 0.31812 0.31846 Eigenvalues --- 0.31936 0.32139 0.32212 0.32231 0.32282 Eigenvalues --- 0.32352 0.32974 0.33243 0.33248 0.33255 Eigenvalues --- 0.33260 0.33262 0.33263 0.33269 0.33271 Eigenvalues --- 0.33284 0.33296 0.33309 0.33339 0.33395 Eigenvalues --- 0.33444 0.33565 0.33585 0.33616 0.33903 Eigenvalues --- 0.34887 0.42317 0.43716 0.50419 0.50450 Eigenvalues --- 0.50505 0.50514 0.50672 0.50769 0.50899 Eigenvalues --- 0.52019 0.52357 0.56265 0.56360 0.56514 Eigenvalues --- 0.56567 0.56600 0.56686 0.56729 0.56750 Eigenvalues --- 0.56772 0.56789 0.56807 0.56855 0.56863 Eigenvalues --- 0.56878 0.57166 0.58240 0.99729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-2.03748836D-03. DidBck=F Rises=F RFO-DIIS coefs: 0.91462 0.08538 Iteration 1 RMS(Cart)= 0.08455669 RMS(Int)= 0.00107609 Iteration 2 RMS(Cart)= 0.00262221 RMS(Int)= 0.00010003 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00010002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25837 0.00015 0.00160 -0.01292 -0.01133 3.24704 R2 3.85435 0.00472 -0.00302 0.03621 0.03314 3.88749 R3 3.48911 -0.00103 -0.00048 0.00220 0.00172 3.49083 R4 3.60061 0.00177 0.00236 -0.01132 -0.00896 3.59165 R5 3.58089 -0.00225 -0.00005 -0.00415 -0.00420 3.57669 R6 2.72223 0.00087 -0.00036 0.00360 0.00329 2.72551 R7 2.87345 -0.00096 -0.00018 -0.00003 -0.00019 2.87327 R8 2.07243 -0.00094 -0.00014 -0.00081 -0.00095 2.07148 R9 2.86331 -0.00109 -0.00016 -0.00058 -0.00074 2.86257 R10 2.82481 -0.00073 0.00017 -0.00261 -0.00243 2.82238 R11 2.06563 -0.00044 0.00001 -0.00112 -0.00111 2.06452 R12 2.30304 0.00065 -0.00011 0.00128 0.00117 2.30421 R13 2.55872 0.00070 -0.00027 0.00270 0.00244 2.56116 R14 2.73526 -0.00143 -0.00010 -0.00065 -0.00075 2.73451 R15 2.86767 -0.00006 0.00004 -0.00071 -0.00067 2.86701 R16 2.06961 -0.00059 -0.00009 -0.00064 -0.00073 2.06888 R17 2.07088 -0.00037 -0.00018 0.00049 0.00031 2.07118 R18 2.06971 -0.00045 -0.00011 -0.00018 -0.00029 2.06942 R19 2.06912 -0.00009 -0.00011 0.00043 0.00032 2.06944 R20 2.07095 -0.00026 -0.00005 -0.00027 -0.00033 2.07063 R21 2.64623 -0.00086 -0.00003 0.00018 0.00015 2.64637 R22 2.64779 -0.00034 -0.00006 0.00087 0.00082 2.64861 R23 2.63853 -0.00040 -0.00013 0.00133 0.00121 2.63973 R24 2.05341 -0.00066 -0.00015 -0.00013 -0.00028 2.05313 R25 2.63918 -0.00061 -0.00006 0.00067 0.00061 2.63979 R26 2.05619 -0.00066 -0.00016 -0.00010 -0.00025 2.05593 R27 2.63993 -0.00058 -0.00012 0.00117 0.00105 2.64098 R28 2.05549 -0.00061 -0.00016 0.00002 -0.00015 2.05534 R29 2.63694 -0.00066 -0.00006 0.00057 0.00052 2.63746 R30 2.05575 -0.00059 -0.00015 -0.00000 -0.00016 2.05559 R31 2.05783 -0.00062 -0.00016 0.00002 -0.00014 2.05770 R32 2.64955 -0.00007 0.00034 -0.00180 -0.00144 2.64811 R33 2.65438 -0.00053 0.00001 0.00042 0.00045 2.65483 R34 2.63894 -0.00095 -0.00016 0.00110 0.00094 2.63988 R35 2.04942 -0.00143 -0.00037 0.00038 0.00001 2.04943 R36 2.63569 -0.00053 -0.00011 0.00097 0.00084 2.63654 R37 2.05475 -0.00065 -0.00015 -0.00016 -0.00030 2.05445 R38 2.63848 -0.00013 -0.00013 0.00159 0.00144 2.63992 R39 2.05518 -0.00057 -0.00015 -0.00001 -0.00016 2.05502 R40 2.63690 -0.00123 -0.00017 0.00084 0.00067 2.63758 R41 2.05557 -0.00069 -0.00017 -0.00007 -0.00024 2.05533 R42 2.04681 0.00066 0.00006 0.00001 0.00007 2.04688 R43 2.65728 0.00063 -0.00034 0.00433 0.00399 2.66127 R44 2.65749 0.00031 -0.00018 0.00277 0.00259 2.66008 R45 2.64371 -0.00165 -0.00023 0.00097 0.00074 2.64445 R46 2.04039 0.00073 0.00005 0.00074 0.00079 2.04118 R47 2.63271 0.00050 0.00011 0.00027 0.00038 2.63309 R48 2.05618 -0.00062 -0.00015 -0.00007 -0.00022 2.05597 R49 2.63543 0.00033 0.00016 -0.00023 -0.00008 2.63536 R50 2.05588 -0.00062 -0.00017 0.00007 -0.00010 2.05578 R51 2.63829 -0.00127 -0.00009 0.00026 0.00017 2.63846 R52 2.05621 -0.00063 -0.00018 0.00017 -0.00001 2.05620 R53 2.04554 0.00135 0.00026 -0.00059 -0.00033 2.04521 R54 2.65667 -0.00110 -0.00027 0.00181 0.00154 2.65821 R55 2.64935 -0.00086 -0.00005 0.00034 0.00029 2.64964 R56 2.63754 -0.00073 -0.00012 0.00097 0.00085 2.63840 R57 2.05602 -0.00063 -0.00009 -0.00055 -0.00063 2.05539 R58 2.63881 -0.00034 -0.00008 0.00108 0.00100 2.63981 R59 2.05570 -0.00064 -0.00014 -0.00016 -0.00030 2.05539 R60 2.63609 0.00001 -0.00008 0.00139 0.00132 2.63741 R61 2.05522 -0.00060 -0.00016 0.00000 -0.00015 2.05507 R62 2.64285 -0.00159 -0.00005 -0.00038 -0.00043 2.64243 R63 2.05663 -0.00075 -0.00017 -0.00010 -0.00028 2.05635 R64 2.04934 -0.00003 -0.00016 0.00102 0.00085 2.05019 A1 1.26686 -0.00140 0.00002 -0.00251 -0.00252 1.26434 A2 1.86375 0.00041 -0.00016 0.00634 0.00617 1.86992 A3 1.54768 0.00096 0.00005 -0.00036 -0.00029 1.54739 A4 2.51645 0.00025 0.00039 -0.00556 -0.00518 2.51126 A5 1.81719 -0.00164 -0.00009 -0.01052 -0.01057 1.80662 A6 2.67149 -0.00061 -0.00003 0.00139 0.00131 2.67280 A7 1.56650 0.00207 0.00078 0.00228 0.00309 1.56959 A8 1.73969 0.00232 0.00014 0.00851 0.00865 1.74833 A9 1.87920 -0.00077 -0.00003 -0.00217 -0.00220 1.87700 A10 1.65704 -0.00195 -0.00083 -0.00005 -0.00090 1.65614 A11 1.78272 0.00155 -0.00071 0.00884 0.00804 1.79076 A12 1.71761 -0.00031 -0.00043 0.00463 0.00417 1.72177 A13 1.91127 0.00036 0.00104 -0.00646 -0.00537 1.90591 A14 1.96222 -0.00015 0.00002 -0.00120 -0.00123 1.96099 A15 1.92258 0.00008 -0.00022 0.00174 0.00148 1.92406 A16 2.03114 0.00044 0.00051 -0.00302 -0.00243 2.02871 A17 1.91021 -0.00037 -0.00079 0.00375 0.00295 1.91316 A18 1.50964 0.00019 0.00094 -0.00848 -0.00759 1.50205 A19 2.11624 0.00064 -0.00070 0.00985 0.00906 2.12530 A20 1.87422 -0.00042 0.00012 -0.00120 -0.00106 1.87316 A21 2.03037 -0.00072 0.00027 -0.00854 -0.00816 2.02220 A22 1.97918 -0.00020 0.00007 -0.00075 -0.00068 1.97850 A23 1.92190 0.00042 -0.00045 0.00650 0.00598 1.92788 A24 2.18928 -0.00079 -0.00011 0.00114 -0.00000 2.18928 A25 1.95344 0.00034 -0.00060 0.00751 0.00587 1.95931 A26 2.13650 0.00086 0.00060 -0.00151 -0.00194 2.13456 A27 2.02403 -0.00141 -0.00011 -0.00235 -0.00245 2.02158 A28 1.87654 -0.00028 -0.00015 0.00029 0.00014 1.87668 A29 1.90592 -0.00044 -0.00050 -0.00085 -0.00135 1.90457 A30 1.89067 0.00072 0.00055 0.00189 0.00244 1.89311 A31 1.95748 -0.00004 -0.00016 -0.00091 -0.00107 1.95641 A32 1.95463 0.00026 0.00043 -0.00054 -0.00010 1.95452 A33 1.87734 -0.00019 -0.00017 0.00020 0.00003 1.87736 A34 1.93765 -0.00005 -0.00023 0.00149 0.00126 1.93891 A35 1.93238 0.00062 0.00014 0.00129 0.00143 1.93380 A36 1.92030 -0.00043 -0.00014 -0.00076 -0.00090 1.91940 A37 1.88785 -0.00019 0.00002 -0.00022 -0.00020 1.88766 A38 1.89260 0.00009 0.00006 -0.00088 -0.00082 1.89178 A39 1.89183 -0.00005 0.00015 -0.00101 -0.00085 1.89098 A40 2.12775 0.00013 -0.00007 0.00095 0.00088 2.12863 A41 2.07933 -0.00021 0.00013 -0.00157 -0.00144 2.07788 A42 2.07555 0.00008 -0.00004 0.00056 0.00052 2.07606 A43 2.10267 -0.00019 -0.00002 -0.00029 -0.00032 2.10235 A44 2.08376 0.00007 -0.00009 0.00078 0.00069 2.08445 A45 2.09645 0.00012 0.00012 -0.00046 -0.00035 2.09611 A46 2.09916 0.00017 0.00006 -0.00000 0.00005 2.09922 A47 2.08944 -0.00016 -0.00007 0.00006 -0.00001 2.08944 A48 2.09457 -0.00001 0.00002 -0.00006 -0.00004 2.09453 A49 2.08693 -0.00004 -0.00001 -0.00003 -0.00004 2.08689 A50 2.09802 0.00007 -0.00000 0.00024 0.00024 2.09826 A51 2.09821 -0.00003 0.00001 -0.00021 -0.00019 2.09801 A52 2.09618 -0.00007 -0.00003 0.00007 0.00004 2.09622 A53 2.09675 0.00003 0.00004 -0.00022 -0.00018 2.09657 A54 2.09023 0.00004 -0.00001 0.00015 0.00014 2.09037 A55 2.10583 0.00004 0.00005 -0.00030 -0.00025 2.10557 A56 2.08376 0.00000 -0.00007 0.00052 0.00045 2.08421 A57 2.09360 -0.00005 0.00002 -0.00022 -0.00020 2.09340 A58 2.08478 -0.00065 -0.00064 0.00225 0.00140 2.08618 A59 2.12840 -0.00007 0.00059 -0.00289 -0.00252 2.12588 A60 2.06788 0.00074 -0.00022 0.00309 0.00276 2.07065 A61 2.10640 -0.00046 0.00002 -0.00085 -0.00081 2.10559 A62 2.09723 0.00047 0.00038 -0.00183 -0.00150 2.09573 A63 2.07955 -0.00001 -0.00041 0.00262 0.00216 2.08171 A64 2.10022 -0.00016 0.00009 -0.00103 -0.00093 2.09928 A65 2.08405 0.00002 -0.00011 0.00074 0.00063 2.08468 A66 2.09892 0.00014 0.00001 0.00029 0.00030 2.09922 A67 2.08577 0.00038 -0.00007 0.00133 0.00123 2.08701 A68 2.09909 -0.00020 0.00006 -0.00082 -0.00075 2.09834 A69 2.09820 -0.00017 0.00002 -0.00046 -0.00043 2.09777 A70 2.09776 -0.00000 0.00010 -0.00073 -0.00063 2.09713 A71 2.09863 0.00009 0.00008 -0.00033 -0.00025 2.09838 A72 2.08675 -0.00008 -0.00018 0.00108 0.00090 2.08765 A73 2.10804 -0.00048 0.00009 -0.00168 -0.00154 2.10650 A74 2.09955 0.00023 0.00010 0.00007 0.00015 2.09970 A75 2.07542 0.00027 -0.00017 0.00148 0.00128 2.07671 A76 2.13346 0.00236 0.00083 -0.00071 0.00011 2.13357 A77 2.09685 -0.00186 -0.00120 0.00579 0.00457 2.10143 A78 2.05086 -0.00050 0.00032 -0.00455 -0.00424 2.04662 A79 2.11383 0.00008 -0.00018 0.00204 0.00186 2.11569 A80 2.08369 0.00027 0.00014 -0.00023 -0.00009 2.08360 A81 2.08565 -0.00035 0.00004 -0.00184 -0.00181 2.08384 A82 2.10257 0.00021 0.00011 -0.00022 -0.00011 2.10246 A83 2.08744 -0.00069 -0.00035 0.00036 0.00001 2.08745 A84 2.09317 0.00047 0.00024 -0.00014 0.00010 2.09327 A85 2.08092 -0.00003 -0.00006 0.00014 0.00007 2.08099 A86 2.10263 -0.00002 -0.00006 0.00053 0.00047 2.10310 A87 2.09963 0.00004 0.00012 -0.00067 -0.00054 2.09909 A88 2.09938 -0.00040 -0.00010 -0.00009 -0.00019 2.09919 A89 2.09477 0.00063 0.00032 -0.00046 -0.00015 2.09462 A90 2.08900 -0.00023 -0.00021 0.00054 0.00033 2.08934 A91 2.11871 0.00064 -0.00007 0.00267 0.00260 2.12131 A92 2.09939 -0.00021 0.00005 -0.00063 -0.00058 2.09881 A93 2.06508 -0.00042 -0.00000 -0.00201 -0.00201 2.06307 A94 2.05488 0.00223 -0.00067 0.01023 0.00957 2.06444 A95 2.15721 -0.00367 0.00058 -0.01161 -0.01104 2.14616 A96 2.06167 0.00148 0.00020 0.00189 0.00208 2.06375 A97 2.11552 -0.00106 -0.00016 -0.00135 -0.00152 2.11400 A98 2.09128 0.00054 0.00007 0.00087 0.00094 2.09221 A99 2.07617 0.00053 0.00008 0.00061 0.00069 2.07686 A100 2.09480 0.00006 0.00009 -0.00032 -0.00023 2.09457 A101 2.09078 -0.00023 -0.00008 -0.00028 -0.00035 2.09043 A102 2.09756 0.00017 -0.00001 0.00060 0.00058 2.09814 A103 2.08361 0.00029 0.00003 0.00071 0.00074 2.08435 A104 2.10021 -0.00015 -0.00010 0.00029 0.00019 2.10040 A105 2.09936 -0.00014 0.00007 -0.00099 -0.00092 2.09844 A106 2.10354 -0.00025 -0.00008 0.00008 0.00000 2.10354 A107 2.09495 0.00023 0.00003 0.00045 0.00047 2.09542 A108 2.08468 0.00003 0.00005 -0.00052 -0.00047 2.08422 A109 2.10648 -0.00050 -0.00006 -0.00089 -0.00097 2.10551 A110 2.10060 -0.00022 0.00010 -0.00162 -0.00153 2.09907 A111 2.07611 0.00073 -0.00004 0.00252 0.00247 2.07858 D1 -0.07502 0.00018 -0.00098 0.01466 0.01367 -0.06135 D2 1.66903 -0.00205 -0.00103 0.00101 -0.00004 1.66899 D3 -2.87391 0.00067 -0.00087 0.00997 0.00910 -2.86481 D4 -1.18766 -0.00131 -0.00218 0.00863 0.00647 -1.18119 D5 0.06961 -0.00014 0.00091 -0.01360 -0.01268 0.05693 D6 2.14409 -0.00070 0.00166 -0.02683 -0.02516 2.11893 D7 -1.91025 0.00004 0.00053 -0.01006 -0.00952 -1.91977 D8 -1.73655 -0.00075 0.00106 -0.02265 -0.02159 -1.75814 D9 0.33794 -0.00131 0.00181 -0.03587 -0.03407 0.30387 D10 2.56678 -0.00057 0.00068 -0.01911 -0.01843 2.54835 D11 0.90512 0.00008 0.00118 -0.02514 -0.02396 0.88116 D12 2.97961 -0.00048 0.00193 -0.03836 -0.03645 2.94317 D13 -1.07473 0.00026 0.00080 -0.02159 -0.02081 -1.09554 D14 2.65864 -0.00037 0.00089 -0.02018 -0.01930 2.63934 D15 -1.55006 -0.00094 0.00164 -0.03341 -0.03178 -1.58184 D16 0.67879 -0.00019 0.00051 -0.01664 -0.01614 0.66265 D17 -0.37819 0.00153 -0.00064 0.04778 0.04722 -0.33097 D18 2.69230 0.00190 -0.00417 0.08867 0.08454 2.77684 D19 0.94357 -0.00029 -0.00067 0.04368 0.04297 0.98654 D20 -2.26913 0.00009 -0.00420 0.08457 0.08030 -2.18883 D21 -1.97593 -0.00027 -0.00070 0.04442 0.04371 -1.93222 D22 1.09456 0.00011 -0.00423 0.08531 0.08104 1.17559 D23 2.58991 0.00119 0.00014 0.04199 0.04217 2.63208 D24 -0.62279 0.00156 -0.00339 0.08288 0.07949 -0.54330 D25 -0.07311 -0.00032 -0.00015 -0.01164 -0.01179 -0.08489 D26 3.13821 -0.00032 0.00080 -0.02055 -0.01977 3.11844 D27 -0.85954 -0.00005 -0.00039 -0.00040 -0.00078 -0.86032 D28 2.35177 -0.00005 0.00055 -0.00931 -0.00876 2.34302 D29 1.79096 0.00033 -0.00030 -0.00503 -0.00532 1.78564 D30 -1.28091 0.00033 0.00065 -0.01394 -0.01330 -1.29421 D31 -2.59168 -0.00052 -0.00048 -0.00599 -0.00647 -2.59815 D32 0.61964 -0.00052 0.00047 -0.01490 -0.01444 0.60519 D33 -0.68553 0.00045 0.00365 0.00063 0.00426 -0.68127 D34 2.30592 0.00096 0.00447 0.00493 0.00937 2.31529 D35 -1.71257 -0.00002 0.00267 -0.00297 -0.00026 -1.71283 D36 1.27889 0.00049 0.00349 0.00133 0.00485 1.28374 D37 2.74237 0.00109 0.00250 0.00753 0.01002 2.75239 D38 -0.54936 0.00160 0.00332 0.01183 0.01514 -0.53423 D39 0.96550 -0.00058 0.00264 -0.00115 0.00150 0.96701 D40 -2.32623 -0.00007 0.00346 0.00316 0.00662 -2.31961 D41 0.09713 -0.00012 0.00119 -0.01810 -0.01704 0.08009 D42 -1.90923 -0.00018 0.00129 -0.02004 -0.01882 -1.92805 D43 2.24653 0.00014 0.00154 -0.01944 -0.01798 2.22856 D44 -0.08038 0.00023 -0.00111 0.01615 0.01497 -0.06542 D45 -2.23311 -0.00043 -0.00090 0.01172 0.01077 -2.22234 D46 1.79477 -0.00017 -0.00057 0.01111 0.01048 1.80525 D47 1.91711 0.00050 -0.00023 0.01170 0.01143 1.92854 D48 -0.23562 -0.00016 -0.00002 0.00727 0.00723 -0.22838 D49 -2.49092 0.00011 0.00032 0.00666 0.00695 -2.48398 D50 -2.17916 0.00041 -0.00108 0.01594 0.01482 -2.16434 D51 1.95130 -0.00025 -0.00087 0.01151 0.01062 1.96192 D52 -0.30401 0.00002 -0.00054 0.01090 0.01034 -0.29367 D53 -0.46254 0.00031 -0.00208 0.02860 0.02653 -0.43600 D54 2.71539 0.00027 -0.00245 0.03066 0.02822 2.74362 D55 1.49946 0.00009 -0.00229 0.03176 0.02947 1.52892 D56 -1.60580 0.00005 -0.00266 0.03382 0.03116 -1.57464 D57 -2.59056 0.00022 -0.00286 0.03499 0.03211 -2.55845 D58 0.58737 0.00018 -0.00323 0.03704 0.03381 0.62117 D59 -1.49529 -0.00204 -0.01024 -0.00173 -0.01191 -1.50720 D60 1.55227 0.00290 0.00700 0.08286 0.08996 1.64223 D61 0.29791 -0.00190 -0.00924 -0.01297 -0.02228 0.27563 D62 -2.93771 0.00304 0.00800 0.07162 0.07959 -2.85812 D63 2.58047 -0.00243 -0.00933 -0.01553 -0.02492 2.55555 D64 -0.65516 0.00251 0.00791 0.06905 0.07695 -0.57820 D65 -3.07767 -0.00245 -0.00742 -0.04983 -0.05717 -3.13484 D66 -0.02682 0.00221 0.00927 0.03194 0.04113 0.01432 D67 -3.09212 0.00052 0.00022 0.00801 0.00822 -3.08390 D68 -0.96428 0.00004 -0.00036 0.00658 0.00622 -0.95806 D69 1.07550 -0.00004 -0.00053 0.00740 0.00687 1.08236 D70 -1.01652 -0.00072 0.00066 -0.01985 -0.01919 -1.03570 D71 1.08066 -0.00057 0.00063 -0.01829 -0.01765 1.06301 D72 -3.11168 -0.00051 0.00082 -0.01921 -0.01839 -3.13007 D73 -3.11195 0.00004 0.00147 -0.01844 -0.01697 -3.12892 D74 -1.01477 0.00018 0.00144 -0.01688 -0.01544 -1.03021 D75 1.07607 0.00024 0.00163 -0.01780 -0.01617 1.05990 D76 1.05845 0.00014 0.00150 -0.01766 -0.01616 1.04229 D77 -3.12755 0.00028 0.00147 -0.01610 -0.01463 3.14101 D78 -1.03671 0.00034 0.00166 -0.01702 -0.01536 -1.05207 D79 -3.09827 -0.00001 -0.00030 0.00232 0.00202 -3.09625 D80 0.06986 -0.00007 -0.00029 0.00129 0.00100 0.07086 D81 0.00706 0.00003 0.00007 0.00023 0.00029 0.00735 D82 -3.10799 -0.00003 0.00008 -0.00081 -0.00073 -3.10872 D83 3.09449 0.00002 0.00024 -0.00165 -0.00141 3.09308 D84 -0.04464 0.00001 0.00038 -0.00284 -0.00246 -0.04709 D85 -0.01187 -0.00002 -0.00011 0.00034 0.00022 -0.01165 D86 3.13219 -0.00003 0.00003 -0.00085 -0.00082 3.13137 D87 0.00229 -0.00004 -0.00006 -0.00020 -0.00027 0.00202 D88 -3.13462 -0.00002 0.00010 -0.00107 -0.00098 -3.13560 D89 3.11714 0.00003 -0.00008 0.00086 0.00078 3.11792 D90 -0.01976 0.00004 0.00008 -0.00001 0.00007 -0.01970 D91 -0.00694 0.00003 0.00011 -0.00038 -0.00028 -0.00721 D92 -3.14017 0.00002 0.00020 -0.00123 -0.00103 -3.14120 D93 3.12996 0.00001 -0.00006 0.00049 0.00044 3.13040 D94 -0.00328 0.00000 0.00004 -0.00036 -0.00032 -0.00359 D95 0.00216 -0.00002 -0.00015 0.00094 0.00079 0.00295 D96 -3.13148 -0.00001 -0.00007 0.00048 0.00041 -3.13107 D97 3.13539 -0.00001 -0.00025 0.00179 0.00154 3.13694 D98 0.00175 0.00000 -0.00017 0.00133 0.00116 0.00292 D99 0.00733 0.00001 0.00016 -0.00093 -0.00077 0.00656 D100 -3.13674 0.00002 0.00001 0.00027 0.00028 -3.13646 D101 3.14100 0.00000 0.00008 -0.00047 -0.00039 3.14061 D102 -0.00307 0.00001 -0.00007 0.00072 0.00066 -0.00241 D103 3.09637 -0.00008 -0.00336 0.02957 0.02625 3.12262 D104 -0.03973 0.00006 -0.00492 0.04467 0.03978 0.00005 D105 0.02342 -0.00041 -0.00000 -0.00966 -0.00968 0.01374 D106 -3.11268 -0.00027 -0.00157 0.00545 0.00385 -3.10883 D107 -3.09527 0.00001 0.00361 -0.03306 -0.02944 -3.12471 D108 0.02596 0.00052 0.00580 -0.04071 -0.03490 -0.00894 D109 -0.02412 0.00033 0.00008 0.00742 0.00751 -0.01661 D110 3.09711 0.00084 0.00228 -0.00023 0.00206 3.09916 D111 -0.00602 0.00019 -0.00069 0.00969 0.00900 0.00298 D112 3.13545 0.00012 -0.00033 0.00532 0.00499 3.14043 D113 3.13014 0.00005 0.00085 -0.00528 -0.00443 3.12571 D114 -0.01158 -0.00002 0.00121 -0.00965 -0.00845 -0.02003 D115 -0.01118 0.00014 0.00130 -0.00715 -0.00586 -0.01704 D116 -3.13648 -0.00021 0.00084 -0.01046 -0.00962 3.13709 D117 3.13054 0.00021 0.00093 -0.00274 -0.00181 3.12873 D118 0.00524 -0.00014 0.00047 -0.00604 -0.00557 -0.00033 D119 0.01049 -0.00022 -0.00121 0.00489 0.00368 0.01417 D120 -3.12048 -0.00038 -0.00123 0.00193 0.00070 -3.11977 D121 3.13580 0.00013 -0.00076 0.00819 0.00743 -3.13995 D122 0.00483 -0.00003 -0.00077 0.00523 0.00446 0.00929 D123 0.00738 -0.00002 0.00053 -0.00516 -0.00461 0.00276 D124 -3.11412 -0.00052 -0.00163 0.00240 0.00078 -3.11334 D125 3.13842 0.00014 0.00055 -0.00222 -0.00167 3.13675 D126 0.01692 -0.00036 -0.00162 0.00534 0.00373 0.02065 D127 -3.07306 0.00013 0.00075 -0.00560 -0.00485 -3.07790 D128 0.06295 0.00014 0.00158 -0.01157 -0.00998 0.05297 D129 0.00056 0.00007 -0.00024 0.00347 0.00322 0.00378 D130 3.13657 0.00009 0.00059 -0.00249 -0.00191 3.13465 D131 3.06400 0.00010 -0.00066 0.00668 0.00602 3.07002 D132 -0.08191 -0.00031 -0.00258 0.01374 0.01115 -0.07076 D133 -0.01110 -0.00002 0.00021 -0.00194 -0.00172 -0.01283 D134 3.12617 -0.00042 -0.00171 0.00511 0.00341 3.12958 D135 0.00547 -0.00003 0.00052 -0.00476 -0.00424 0.00124 D136 -3.13718 -0.00002 0.00032 -0.00275 -0.00243 -3.13961 D137 -3.13053 -0.00005 -0.00031 0.00121 0.00090 -3.12963 D138 0.01001 -0.00003 -0.00051 0.00322 0.00270 0.01271 D139 -0.00107 -0.00009 -0.00075 0.00431 0.00356 0.00250 D140 3.13838 0.00009 -0.00040 0.00488 0.00448 -3.14033 D141 3.14159 -0.00010 -0.00054 0.00229 0.00175 -3.13985 D142 -0.00215 0.00008 -0.00020 0.00286 0.00266 0.00051 D143 -0.00936 0.00015 0.00071 -0.00276 -0.00204 -0.01140 D144 3.14004 0.00023 0.00077 -0.00172 -0.00095 3.13909 D145 3.13438 -0.00003 0.00037 -0.00333 -0.00296 3.13142 D146 0.00059 0.00006 0.00042 -0.00229 -0.00186 -0.00128 D147 0.01573 -0.00010 -0.00045 0.00165 0.00120 0.01692 D148 -3.12163 0.00030 0.00143 -0.00527 -0.00384 -3.12547 D149 -3.13364 -0.00018 -0.00051 0.00061 0.00010 -3.13354 D150 0.01219 0.00022 0.00138 -0.00631 -0.00493 0.00725 D151 3.02076 -0.00034 0.00085 -0.00621 -0.00533 3.01543 D152 -0.14380 -0.00011 0.00045 0.00037 0.00084 -0.14296 D153 0.02090 -0.00037 0.00004 -0.00903 -0.00900 0.01191 D154 3.13953 -0.00013 -0.00036 -0.00244 -0.00282 3.13670 D155 -3.03283 -0.00025 -0.00050 0.00041 -0.00006 -3.03289 D156 0.10701 0.00016 -0.00097 0.01050 0.00954 0.11655 D157 -0.04192 0.00033 0.00026 0.00539 0.00565 -0.03627 D158 3.09792 0.00074 -0.00021 0.01548 0.01526 3.11317 D159 0.00905 0.00014 -0.00029 0.00610 0.00582 0.01487 D160 3.14044 0.00015 -0.00041 0.00625 0.00584 -3.13691 D161 -3.10977 -0.00010 0.00011 -0.00043 -0.00030 -3.11008 D162 0.02162 -0.00008 -0.00000 -0.00028 -0.00028 0.02133 D163 -0.01831 0.00015 0.00024 0.00065 0.00089 -0.01743 D164 3.12790 -0.00005 0.00026 -0.00327 -0.00302 3.12488 D165 3.13352 0.00013 0.00036 0.00051 0.00087 3.13440 D166 -0.00345 -0.00006 0.00037 -0.00341 -0.00304 -0.00648 D167 -0.00267 -0.00018 0.00005 -0.00424 -0.00420 -0.00687 D168 -3.13960 -0.00028 0.00018 -0.00657 -0.00640 3.13719 D169 3.13430 0.00001 0.00004 -0.00032 -0.00029 3.13401 D170 -0.00263 -0.00009 0.00016 -0.00265 -0.00249 -0.00512 D171 0.03344 -0.00009 -0.00031 0.00113 0.00082 0.03427 D172 -3.10642 -0.00049 0.00015 -0.00882 -0.00867 -3.11508 D173 -3.11278 0.00001 -0.00043 0.00344 0.00301 -3.10977 D174 0.03054 -0.00039 0.00002 -0.00650 -0.00648 0.02407 Item Value Threshold Converged? Maximum Force 0.004720 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.485406 0.001800 NO RMS Displacement 0.084696 0.001200 NO Predicted change in Energy=-1.111530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.514244 -0.420167 -0.169337 2 8 0 0.664565 -1.212707 -1.136138 3 6 0 1.778829 -0.298314 -1.086409 4 6 0 1.202998 0.710751 -0.105578 5 6 0 1.222745 2.136313 -0.550591 6 8 0 1.396143 2.517065 -1.695904 7 8 0 1.032121 2.997953 0.478046 8 6 0 1.028354 4.402805 0.131210 9 6 0 0.885707 5.191102 1.419621 10 1 0 -0.040093 4.928101 1.942070 11 1 0 1.725999 4.991243 2.092828 12 1 0 0.866467 6.264700 1.201362 13 1 0 1.955601 4.643937 -0.398562 14 1 0 0.196134 4.588140 -0.557503 15 1 0 1.615422 0.619473 0.901957 16 1 0 1.910598 0.163335 -2.071869 17 6 0 3.065299 -0.979916 -0.668010 18 6 0 3.067954 -2.151158 0.099652 19 6 0 4.273006 -2.723677 0.513615 20 6 0 5.489789 -2.131250 0.167428 21 6 0 5.494693 -0.965766 -0.603780 22 6 0 4.290226 -0.397427 -1.021128 23 1 0 4.297242 0.508005 -1.625955 24 1 0 6.437251 -0.502366 -0.886793 25 1 0 6.427544 -2.577986 0.489921 26 1 0 4.261188 -3.636845 1.104907 27 1 0 2.124000 -2.626325 0.351807 28 6 0 -1.611668 0.525725 -1.315350 29 6 0 -1.167263 0.819945 -2.611355 30 6 0 -1.986817 1.514146 -3.504622 31 6 0 -3.260997 1.927501 -3.114531 32 6 0 -3.721103 1.624971 -1.830652 33 6 0 -2.903896 0.928422 -0.938971 34 1 0 -3.289423 0.680702 0.042479 35 1 0 -4.720263 1.924305 -1.522381 36 1 0 -3.896636 2.471509 -3.809230 37 1 0 -1.621928 1.733003 -4.505066 38 1 0 -0.185554 0.493343 -2.936542 39 6 0 -1.468986 -2.060448 -0.067874 40 6 0 -1.069579 -3.207622 -0.780422 41 6 0 -1.830104 -4.381901 -0.749743 42 6 0 -3.008713 -4.441027 -0.008886 43 6 0 -3.424488 -3.314600 0.700424 44 6 0 -2.659696 -2.146699 0.677952 45 1 0 -3.005865 -1.297445 1.252640 46 1 0 -4.344052 -3.345947 1.281258 47 1 0 -3.599791 -5.353965 0.016328 48 1 0 -1.495889 -5.253409 -1.308718 49 1 0 -0.164612 -3.177309 -1.369343 50 6 0 -0.932361 0.119350 1.596003 51 6 0 -0.608098 -0.750126 2.653152 52 6 0 -0.751217 -0.352941 3.983970 53 6 0 -1.240262 0.920665 4.284258 54 6 0 -1.562421 1.794149 3.244501 55 6 0 -1.391325 1.405977 1.912089 56 1 0 -1.625666 2.112269 1.122610 57 1 0 -1.948040 2.787176 3.466586 58 1 0 -1.368566 1.230045 5.318894 59 1 0 -0.489779 -1.041596 4.784236 60 1 0 -0.253896 -1.755801 2.438264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1314650 0.1200592 0.0970118 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3606.7706792617 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.62D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998399 -0.010430 -0.005943 0.055272 Ang= -6.48 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33749422 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002229830 -0.003884607 -0.003151676 2 8 0.000789934 0.001940947 0.000325723 3 6 0.001135488 -0.001591321 -0.000212408 4 6 0.002446996 -0.000138834 -0.000086840 5 6 0.001372047 -0.000765094 0.000867958 6 8 -0.001302892 -0.000125733 0.000432737 7 8 0.000082643 0.001145837 -0.000687322 8 6 -0.002351602 -0.000471338 -0.000119764 9 6 0.000208146 0.000846990 0.000121442 10 1 0.000074612 -0.000150055 0.000198234 11 1 -0.000091867 -0.000105194 -0.000183610 12 1 -0.000100171 -0.000083067 0.000148790 13 1 -0.000433629 0.000296777 0.000097356 14 1 0.000894756 -0.000013881 0.000149214 15 1 0.000183349 -0.000624167 -0.000679745 16 1 0.000203013 0.000980672 0.000064811 17 6 -0.000454522 0.000342611 -0.000251630 18 6 -0.000082687 -0.000272398 0.000427040 19 6 0.000699837 -0.000370137 -0.000015326 20 6 -0.000313741 -0.000166186 -0.000229730 21 6 -0.000359781 -0.000014715 -0.000228088 22 6 0.000206334 0.000366279 0.000255136 23 1 -0.000321169 0.000485440 0.000095800 24 1 -0.000472067 0.000087953 -0.000242930 25 1 -0.000212294 -0.000426641 -0.000314962 26 1 0.000235773 -0.000509263 -0.000164837 27 1 0.000621202 -0.000115029 0.000138991 28 6 0.001926755 0.001244306 -0.002447959 29 6 -0.000245223 -0.000420413 0.001975562 30 6 0.000064737 0.000594307 -0.000321235 31 6 -0.000248945 0.000434708 0.000464175 32 6 0.000272954 0.000318611 0.000592491 33 6 -0.001037191 -0.001809084 0.000890062 34 1 0.000592943 0.000550055 -0.000907204 35 1 0.000370543 0.000177123 0.000479307 36 1 0.000070506 0.000479351 0.000167335 37 1 -0.000115996 0.000482059 -0.000303454 38 1 0.000102026 -0.000158647 -0.001072514 39 6 -0.002938776 0.002214372 0.002287802 40 6 -0.002897834 -0.000059450 -0.000714448 41 6 0.001583886 0.000020511 -0.000055013 42 6 -0.000625837 -0.000135530 0.000040644 43 6 0.000510212 0.000299282 -0.000926833 44 6 -0.001058467 -0.001846945 0.001557967 45 1 0.000709055 0.000489952 -0.001450560 46 1 0.000796648 -0.000079135 0.000208591 47 1 0.000546364 -0.000185557 0.000002855 48 1 0.000738795 -0.000120032 -0.000317541 49 1 0.000108422 0.000263349 0.000476582 50 6 -0.000630237 0.003673156 0.001641750 51 6 0.000033729 -0.000743453 0.000193295 52 6 0.000297470 -0.000982876 -0.000483321 53 6 -0.000189279 -0.000130207 0.000465885 54 6 -0.000065514 -0.000502737 0.000259929 55 6 0.000653034 -0.000144730 -0.000273273 56 1 0.000237166 0.000358518 0.000063660 57 1 -0.000110833 0.000219441 0.000646379 58 1 -0.000042714 -0.000321467 0.000474524 59 1 -0.000027602 -0.000589966 0.000005128 60 1 0.000191325 -0.000254719 -0.000374931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884607 RMS 0.000928034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336974 RMS 0.000655588 Search for a local minimum. Step number 9 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -8.27D-04 DEPred=-1.11D-03 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.5423D+00 8.9228D-01 Trust test= 7.44D-01 RLast= 2.97D-01 DXMaxT set to 1.51D+00 ITU= 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00299 0.00393 0.00453 0.00572 0.00675 Eigenvalues --- 0.00683 0.00996 0.01429 0.01509 0.01654 Eigenvalues --- 0.01779 0.01964 0.01977 0.02195 0.02478 Eigenvalues --- 0.02800 0.02822 0.02828 0.02837 0.02842 Eigenvalues --- 0.02843 0.02848 0.02849 0.02850 0.02853 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02858 0.02858 0.02858 0.02859 Eigenvalues --- 0.02859 0.02861 0.02861 0.02862 0.02862 Eigenvalues --- 0.02862 0.02863 0.02865 0.02865 0.02870 Eigenvalues --- 0.02874 0.02978 0.03320 0.04067 0.04358 Eigenvalues --- 0.04844 0.05142 0.05310 0.05498 0.05511 Eigenvalues --- 0.05604 0.06001 0.06781 0.08154 0.09026 Eigenvalues --- 0.10896 0.11402 0.13156 0.13656 0.14104 Eigenvalues --- 0.14811 0.15837 0.15980 0.15991 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16059 0.16084 0.16151 0.17250 Eigenvalues --- 0.20006 0.21903 0.21962 0.21997 0.21999 Eigenvalues --- 0.22000 0.22000 0.22003 0.22014 0.22028 Eigenvalues --- 0.22685 0.22900 0.23204 0.23303 0.23473 Eigenvalues --- 0.23508 0.24125 0.24166 0.24558 0.24985 Eigenvalues --- 0.25013 0.25051 0.26150 0.27393 0.28976 Eigenvalues --- 0.29727 0.30087 0.31512 0.31834 0.31845 Eigenvalues --- 0.31923 0.32136 0.32212 0.32235 0.32265 Eigenvalues --- 0.32326 0.32910 0.33243 0.33247 0.33255 Eigenvalues --- 0.33260 0.33262 0.33264 0.33267 0.33273 Eigenvalues --- 0.33283 0.33295 0.33303 0.33322 0.33358 Eigenvalues --- 0.33421 0.33456 0.33584 0.33653 0.33728 Eigenvalues --- 0.34885 0.42546 0.43673 0.50452 0.50493 Eigenvalues --- 0.50513 0.50544 0.50675 0.50764 0.50819 Eigenvalues --- 0.51935 0.52311 0.56270 0.56451 0.56512 Eigenvalues --- 0.56584 0.56645 0.56686 0.56739 0.56753 Eigenvalues --- 0.56783 0.56789 0.56800 0.56854 0.56864 Eigenvalues --- 0.56883 0.57152 0.58092 0.99705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-8.33208511D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21865 0.00966 -0.22831 Iteration 1 RMS(Cart)= 0.04065280 RMS(Int)= 0.00037566 Iteration 2 RMS(Cart)= 0.00068635 RMS(Int)= 0.00004930 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00004930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24704 0.00057 -0.00675 0.00688 0.00009 3.24713 R2 3.88749 0.00059 0.01533 -0.00349 0.01178 3.89927 R3 3.49083 -0.00181 0.00166 -0.00777 -0.00611 3.48471 R4 3.59165 0.00283 -0.00827 0.01351 0.00524 3.59688 R5 3.57669 -0.00164 -0.00078 -0.00704 -0.00782 3.56887 R6 2.72551 0.00120 0.00169 0.00352 0.00529 2.73081 R7 2.87327 -0.00061 0.00044 -0.00168 -0.00118 2.87208 R8 2.07148 -0.00082 0.00015 -0.00276 -0.00261 2.06887 R9 2.86257 -0.00090 0.00026 -0.00313 -0.00287 2.85971 R10 2.82238 -0.00185 -0.00100 -0.00346 -0.00445 2.81792 R11 2.06452 -0.00041 -0.00027 -0.00139 -0.00166 2.06286 R12 2.30421 -0.00004 0.00055 -0.00031 0.00024 2.30445 R13 2.56116 0.00009 0.00125 -0.00008 0.00117 2.56232 R14 2.73451 -0.00153 0.00009 -0.00373 -0.00364 2.73087 R15 2.86701 0.00006 -0.00026 0.00011 -0.00015 2.86686 R16 2.06888 -0.00034 0.00007 -0.00125 -0.00118 2.06770 R17 2.07118 -0.00047 0.00056 -0.00155 -0.00099 2.07019 R18 2.06942 -0.00022 0.00023 -0.00097 -0.00074 2.06868 R19 2.06944 -0.00018 0.00036 -0.00067 -0.00031 2.06913 R20 2.07063 -0.00009 0.00008 -0.00050 -0.00042 2.07021 R21 2.64637 -0.00109 0.00011 -0.00149 -0.00138 2.64500 R22 2.64861 -0.00057 0.00033 -0.00075 -0.00042 2.64819 R23 2.63973 -0.00079 0.00060 -0.00116 -0.00056 2.63918 R24 2.05313 -0.00064 0.00034 -0.00204 -0.00169 2.05143 R25 2.63979 -0.00107 0.00030 -0.00142 -0.00112 2.63867 R26 2.05593 -0.00058 0.00036 -0.00191 -0.00155 2.05439 R27 2.64098 -0.00097 0.00056 -0.00143 -0.00087 2.64011 R28 2.05534 -0.00057 0.00040 -0.00186 -0.00146 2.05388 R29 2.63746 -0.00107 0.00027 -0.00141 -0.00114 2.63632 R30 2.05559 -0.00054 0.00038 -0.00177 -0.00139 2.05420 R31 2.05770 -0.00059 0.00040 -0.00191 -0.00151 2.05619 R32 2.64811 -0.00001 -0.00123 0.00114 -0.00005 2.64805 R33 2.65483 -0.00061 0.00007 -0.00067 -0.00057 2.65427 R34 2.63988 -0.00137 0.00064 -0.00219 -0.00155 2.63834 R35 2.04943 -0.00093 0.00099 -0.00370 -0.00272 2.04672 R36 2.63654 -0.00090 0.00047 -0.00122 -0.00079 2.63575 R37 2.05445 -0.00058 0.00032 -0.00190 -0.00157 2.05287 R38 2.63992 -0.00074 0.00067 -0.00104 -0.00040 2.63952 R39 2.05502 -0.00051 0.00036 -0.00170 -0.00134 2.05368 R40 2.63758 -0.00137 0.00059 -0.00233 -0.00173 2.63584 R41 2.05533 -0.00062 0.00039 -0.00204 -0.00165 2.05369 R42 2.04688 0.00070 -0.00014 0.00236 0.00222 2.04910 R43 2.66127 -0.00057 0.00179 -0.00132 0.00047 2.66174 R44 2.66008 -0.00079 0.00104 -0.00092 0.00013 2.66021 R45 2.64445 -0.00220 0.00078 -0.00375 -0.00297 2.64148 R46 2.04118 0.00037 0.00003 0.00209 0.00213 2.04330 R47 2.63309 0.00032 -0.00020 0.00129 0.00107 2.63417 R48 2.05597 -0.00056 0.00035 -0.00182 -0.00146 2.05450 R49 2.63536 0.00027 -0.00044 0.00119 0.00075 2.63610 R50 2.05578 -0.00056 0.00043 -0.00188 -0.00145 2.05433 R51 2.63846 -0.00145 0.00029 -0.00217 -0.00188 2.63658 R52 2.05620 -0.00066 0.00048 -0.00209 -0.00161 2.05459 R53 2.04521 0.00162 -0.00076 0.00515 0.00439 2.04960 R54 2.65821 -0.00222 0.00106 -0.00365 -0.00258 2.65563 R55 2.64964 -0.00021 0.00019 -0.00035 -0.00015 2.64949 R56 2.63840 -0.00108 0.00050 -0.00167 -0.00117 2.63722 R57 2.05539 -0.00048 0.00009 -0.00151 -0.00141 2.05398 R58 2.63981 -0.00089 0.00042 -0.00109 -0.00067 2.63915 R59 2.05539 -0.00056 0.00032 -0.00184 -0.00152 2.05387 R60 2.63741 -0.00072 0.00050 -0.00083 -0.00033 2.63708 R61 2.05507 -0.00057 0.00038 -0.00184 -0.00146 2.05361 R62 2.64243 -0.00148 0.00004 -0.00221 -0.00218 2.64025 R63 2.05635 -0.00068 0.00040 -0.00219 -0.00179 2.05456 R64 2.05019 -0.00030 0.00062 -0.00073 -0.00011 2.05008 A1 1.26434 -0.00013 -0.00060 -0.00068 -0.00127 1.26307 A2 1.86992 -0.00006 0.00178 0.00603 0.00780 1.87772 A3 1.54739 0.00107 -0.00019 0.00204 0.00189 1.54928 A4 2.51126 -0.00129 -0.00217 -0.01230 -0.01449 2.49677 A5 1.80662 -0.00119 -0.00208 -0.01108 -0.01312 1.79350 A6 2.67280 0.00136 0.00037 0.00601 0.00634 2.67914 A7 1.56959 -0.00048 -0.00142 0.00151 0.00018 1.56977 A8 1.74833 0.00001 0.00152 0.00553 0.00706 1.75539 A9 1.87700 0.00110 -0.00040 0.00593 0.00551 1.88251 A10 1.65614 -0.00028 0.00201 -0.00491 -0.00295 1.65319 A11 1.79076 -0.00020 0.00365 -0.00247 0.00105 1.79181 A12 1.72177 -0.00006 0.00206 -0.00125 0.00081 1.72259 A13 1.90591 0.00014 -0.00394 0.00665 0.00275 1.90866 A14 1.96099 0.00005 -0.00032 -0.00172 -0.00209 1.95890 A15 1.92406 0.00008 0.00090 0.00046 0.00132 1.92538 A16 2.02871 0.00015 -0.00191 0.00176 -0.00010 2.02861 A17 1.91316 -0.00031 0.00275 -0.00489 -0.00214 1.91102 A18 1.50205 0.00036 -0.00417 0.00309 -0.00115 1.50090 A19 2.12530 -0.00103 0.00386 -0.01023 -0.00645 2.11885 A20 1.87316 0.00022 -0.00054 0.00307 0.00255 1.87571 A21 2.02220 0.00031 -0.00251 0.00088 -0.00155 2.02065 A22 1.97850 0.00007 -0.00034 0.00615 0.00580 1.98430 A23 1.92788 0.00009 0.00251 -0.00148 0.00098 1.92886 A24 2.18928 0.00011 0.00030 -0.00033 -0.00041 2.18887 A25 1.95931 -0.00276 0.00290 -0.00885 -0.00632 1.95299 A26 2.13456 0.00265 -0.00204 0.00913 0.00671 2.14128 A27 2.02158 0.00000 -0.00025 -0.00096 -0.00122 2.02036 A28 1.87668 -0.00067 0.00044 -0.00236 -0.00194 1.87474 A29 1.90457 -0.00029 0.00104 -0.00702 -0.00599 1.89858 A30 1.89311 0.00080 -0.00094 0.01006 0.00911 1.90221 A31 1.95641 0.00029 0.00019 -0.00161 -0.00144 1.95497 A32 1.95452 0.00013 -0.00118 0.00324 0.00205 1.95657 A33 1.87736 -0.00024 0.00047 -0.00212 -0.00164 1.87573 A34 1.93891 -0.00021 0.00089 -0.00165 -0.00077 1.93814 A35 1.93380 0.00030 -0.00005 0.00295 0.00290 1.93670 A36 1.91940 -0.00026 0.00018 -0.00225 -0.00208 1.91733 A37 1.88766 -0.00000 -0.00011 0.00026 0.00015 1.88781 A38 1.89178 0.00015 -0.00035 0.00008 -0.00027 1.89151 A39 1.89098 0.00003 -0.00060 0.00065 0.00005 1.89103 A40 2.12863 0.00032 0.00039 0.00074 0.00113 2.12976 A41 2.07788 -0.00027 -0.00066 -0.00054 -0.00120 2.07669 A42 2.07606 -0.00004 0.00023 -0.00008 0.00015 2.07621 A43 2.10235 -0.00015 -0.00001 -0.00065 -0.00065 2.10170 A44 2.08445 -0.00001 0.00040 -0.00028 0.00012 2.08456 A45 2.09611 0.00016 -0.00039 0.00096 0.00057 2.09668 A46 2.09922 0.00020 -0.00014 0.00083 0.00069 2.09991 A47 2.08944 -0.00018 0.00019 -0.00095 -0.00076 2.08868 A48 2.09453 -0.00002 -0.00005 0.00012 0.00006 2.09459 A49 2.08689 -0.00004 0.00002 -0.00024 -0.00022 2.08667 A50 2.09826 0.00005 0.00006 0.00032 0.00038 2.09863 A51 2.09801 -0.00001 -0.00008 -0.00008 -0.00015 2.09786 A52 2.09622 -0.00005 0.00009 -0.00030 -0.00021 2.09601 A53 2.09657 0.00003 -0.00014 0.00022 0.00008 2.09665 A54 2.09037 0.00001 0.00005 0.00008 0.00014 2.09051 A55 2.10557 0.00008 -0.00019 0.00043 0.00024 2.10582 A56 2.08421 -0.00007 0.00029 -0.00038 -0.00009 2.08412 A57 2.09340 -0.00001 -0.00010 -0.00005 -0.00015 2.09325 A58 2.08618 -0.00230 0.00200 -0.00795 -0.00619 2.07998 A59 2.12588 0.00181 -0.00212 0.00534 0.00297 2.12885 A60 2.07065 0.00048 0.00120 0.00196 0.00307 2.07372 A61 2.10559 -0.00043 -0.00022 -0.00167 -0.00186 2.10373 A62 2.09573 0.00028 -0.00135 0.00245 0.00103 2.09676 A63 2.08171 0.00015 0.00156 -0.00067 0.00082 2.08253 A64 2.09928 0.00001 -0.00045 0.00005 -0.00040 2.09888 A65 2.08468 -0.00005 0.00043 -0.00043 -0.00001 2.08467 A66 2.09922 0.00005 0.00003 0.00039 0.00041 2.09963 A67 2.08701 0.00027 0.00047 0.00098 0.00142 2.08842 A68 2.09834 -0.00012 -0.00032 -0.00038 -0.00069 2.09765 A69 2.09777 -0.00014 -0.00015 -0.00053 -0.00067 2.09710 A70 2.09713 0.00017 -0.00040 0.00047 0.00008 2.09721 A71 2.09838 0.00001 -0.00028 0.00054 0.00026 2.09864 A72 2.08765 -0.00018 0.00069 -0.00100 -0.00032 2.08732 A73 2.10650 -0.00049 -0.00058 -0.00168 -0.00223 2.10427 A74 2.09970 0.00034 -0.00022 0.00138 0.00108 2.10078 A75 2.07671 0.00016 0.00075 0.00063 0.00129 2.07800 A76 2.13357 0.00309 -0.00219 0.01024 0.00800 2.14157 A77 2.10143 -0.00334 0.00422 -0.01264 -0.00845 2.09297 A78 2.04662 0.00024 -0.00177 0.00160 -0.00018 2.04644 A79 2.11569 -0.00010 0.00089 -0.00140 -0.00051 2.11518 A80 2.08360 0.00030 -0.00040 0.00151 0.00110 2.08470 A81 2.08384 -0.00020 -0.00050 -0.00005 -0.00056 2.08328 A82 2.10246 0.00022 -0.00031 0.00098 0.00066 2.10313 A83 2.08745 -0.00072 0.00094 -0.00471 -0.00376 2.08369 A84 2.09327 0.00050 -0.00063 0.00373 0.00310 2.09637 A85 2.08099 -0.00019 0.00018 0.00004 0.00021 2.08120 A86 2.10310 -0.00001 0.00027 -0.00080 -0.00053 2.10257 A87 2.09909 0.00021 -0.00045 0.00077 0.00032 2.09941 A88 2.09919 -0.00043 0.00024 -0.00171 -0.00147 2.09773 A89 2.09462 0.00072 -0.00088 0.00422 0.00335 2.09797 A90 2.08934 -0.00029 0.00064 -0.00252 -0.00188 2.08745 A91 2.12131 0.00027 0.00077 0.00058 0.00133 2.12264 A92 2.09881 -0.00021 -0.00027 -0.00043 -0.00074 2.09807 A93 2.06307 -0.00007 -0.00043 -0.00014 -0.00061 2.06245 A94 2.06444 0.00069 0.00389 0.00260 0.00647 2.07092 A95 2.14616 -0.00164 -0.00395 -0.00728 -0.01123 2.13493 A96 2.06375 0.00091 -0.00007 0.00410 0.00402 2.06778 A97 2.11400 -0.00074 0.00009 -0.00378 -0.00369 2.11031 A98 2.09221 0.00025 0.00002 0.00133 0.00134 2.09356 A99 2.07686 0.00049 -0.00007 0.00245 0.00237 2.07923 A100 2.09457 0.00037 -0.00030 0.00155 0.00126 2.09583 A101 2.09043 -0.00033 0.00013 -0.00174 -0.00161 2.08882 A102 2.09814 -0.00003 0.00016 0.00020 0.00036 2.09850 A103 2.08435 0.00015 0.00009 0.00100 0.00108 2.08542 A104 2.10040 -0.00014 0.00031 -0.00096 -0.00065 2.09974 A105 2.09844 -0.00001 -0.00039 -0.00003 -0.00042 2.09802 A106 2.10354 -0.00039 0.00022 -0.00156 -0.00134 2.10220 A107 2.09542 0.00020 0.00003 0.00085 0.00088 2.09630 A108 2.08422 0.00019 -0.00025 0.00071 0.00046 2.08468 A109 2.10551 -0.00030 -0.00004 -0.00121 -0.00126 2.10425 A110 2.09907 0.00026 -0.00061 0.00061 -0.00001 2.09906 A111 2.07858 0.00005 0.00065 0.00063 0.00127 2.07985 D1 -0.06135 -0.00021 0.00561 -0.00937 -0.00377 -0.06512 D2 1.66899 -0.00152 0.00274 -0.02316 -0.02044 1.64855 D3 -2.86481 -0.00119 0.00433 -0.01655 -0.01218 -2.87699 D4 -1.18119 -0.00035 0.00724 -0.02371 -0.01644 -1.19763 D5 0.05693 0.00024 -0.00521 0.00882 0.00363 0.06056 D6 2.11893 0.00059 -0.00995 0.00935 -0.00059 2.11834 D7 -1.91977 0.00004 -0.00350 0.00123 -0.00225 -1.92202 D8 -1.75814 0.00001 -0.00755 -0.00042 -0.00795 -1.76609 D9 0.30387 0.00036 -0.01229 0.00011 -0.01218 0.29169 D10 2.54835 -0.00019 -0.00584 -0.00801 -0.01384 2.53451 D11 0.88116 0.00017 -0.00839 -0.00034 -0.00874 0.87242 D12 2.94317 0.00053 -0.01313 0.00019 -0.01297 2.93020 D13 -1.09554 -0.00002 -0.00668 -0.00793 -0.01463 -1.11016 D14 2.63934 -0.00091 -0.00659 -0.00607 -0.01268 2.62666 D15 -1.58184 -0.00055 -0.01134 -0.00554 -0.01690 -1.59874 D16 0.66265 -0.00110 -0.00488 -0.01366 -0.01856 0.64408 D17 -0.33097 0.00094 0.01203 0.03272 0.04485 -0.28612 D18 2.77684 0.00057 0.02964 0.01020 0.03993 2.81677 D19 0.98654 0.00048 0.01119 0.03018 0.04131 1.02785 D20 -2.18883 0.00012 0.02880 0.00766 0.03639 -2.15244 D21 -1.93222 -0.00019 0.01143 0.02768 0.03908 -1.89313 D22 1.17559 -0.00056 0.02904 0.00516 0.03416 1.20975 D23 2.63208 -0.00015 0.00883 0.02967 0.03850 2.67058 D24 -0.54330 -0.00052 0.02645 0.00715 0.03358 -0.50972 D25 -0.08489 -0.00035 -0.00218 0.00705 0.00485 -0.08004 D26 3.11844 -0.00007 -0.00646 0.02285 0.01636 3.13481 D27 -0.86032 -0.00022 0.00088 0.01562 0.01652 -0.84381 D28 2.34302 0.00005 -0.00340 0.03141 0.02802 2.37104 D29 1.78564 -0.00022 -0.00037 0.01372 0.01337 1.79901 D30 -1.29421 0.00006 -0.00464 0.02952 0.02488 -1.26933 D31 -2.59815 0.00085 -0.00013 0.01958 0.01945 -2.57870 D32 0.60519 0.00113 -0.00441 0.03538 0.03096 0.63615 D33 -0.68127 -0.00088 -0.00882 -0.02219 -0.03105 -0.71232 D34 2.31529 -0.00108 -0.00990 -0.02657 -0.03651 2.27879 D35 -1.71283 -0.00092 -0.00719 -0.03342 -0.04057 -1.75339 D36 1.28374 -0.00112 -0.00826 -0.03781 -0.04602 1.23772 D37 2.75239 0.00041 -0.00450 -0.02273 -0.02724 2.72514 D38 -0.53423 0.00021 -0.00557 -0.02712 -0.03270 -0.56693 D39 0.96701 0.00032 -0.00674 -0.02784 -0.03458 0.93243 D40 -2.31961 0.00012 -0.00781 -0.03223 -0.04004 -2.35965 D41 0.08009 0.00031 -0.00689 0.01219 0.00520 0.08529 D42 -1.92805 0.00020 -0.00756 0.01005 0.00244 -1.92561 D43 2.22856 0.00047 -0.00806 0.01274 0.00462 2.23318 D44 -0.06542 -0.00025 0.00623 -0.01017 -0.00402 -0.06944 D45 -2.22234 0.00065 0.00475 -0.00041 0.00428 -2.21806 D46 1.80525 0.00015 0.00380 -0.00511 -0.00137 1.80388 D47 1.92854 -0.00010 0.00311 -0.00318 -0.00011 1.92843 D48 -0.22838 0.00080 0.00162 0.00658 0.00819 -0.22019 D49 -2.48398 0.00030 0.00067 0.00188 0.00254 -2.48144 D50 -2.16434 -0.00034 0.00614 -0.00809 -0.00199 -2.16632 D51 1.96192 0.00057 0.00466 0.00167 0.00632 1.96824 D52 -0.29367 0.00007 0.00371 -0.00303 0.00067 -0.29301 D53 -0.43600 0.00018 0.01137 0.01956 0.03094 -0.40507 D54 2.74362 0.00011 0.01272 0.01557 0.02829 2.77191 D55 1.52892 0.00023 0.01256 0.01789 0.03045 1.55938 D56 -1.57464 0.00015 0.01391 0.01389 0.02781 -1.54683 D57 -2.55845 0.00019 0.01467 0.01568 0.03034 -2.52811 D58 0.62117 0.00012 0.01602 0.01168 0.02769 0.64886 D59 -1.50720 0.00021 0.02478 -0.01002 0.01483 -1.49237 D60 1.64223 -0.00081 0.00095 -0.00393 -0.00293 1.63930 D61 0.27563 0.00028 0.01985 -0.01168 0.00814 0.28377 D62 -2.85812 -0.00075 -0.00399 -0.00559 -0.00962 -2.86774 D63 2.55555 0.00075 0.01950 -0.00348 0.01600 2.57155 D64 -0.57820 -0.00028 -0.00433 0.00261 -0.00176 -0.57996 D65 -3.13484 0.00068 0.00733 0.00252 0.00983 -3.12501 D66 0.01432 -0.00030 -0.01580 0.00843 -0.00734 0.00698 D67 -3.08390 0.00011 0.00122 0.00491 0.00612 -3.07778 D68 -0.95806 -0.00011 0.00232 -0.00259 -0.00025 -0.95831 D69 1.08236 -0.00011 0.00293 -0.00337 -0.00045 1.08191 D70 -1.03570 -0.00048 -0.00597 -0.01375 -0.01972 -1.05542 D71 1.06301 -0.00043 -0.00556 -0.01254 -0.01810 1.04491 D72 -3.13007 -0.00037 -0.00622 -0.01131 -0.01753 3.13558 D73 -3.12892 0.00013 -0.00765 -0.00259 -0.01024 -3.13916 D74 -1.03021 0.00019 -0.00723 -0.00139 -0.00862 -1.03883 D75 1.05990 0.00025 -0.00790 -0.00016 -0.00806 1.05184 D76 1.04229 0.00015 -0.00755 -0.00101 -0.00856 1.03373 D77 3.14101 0.00020 -0.00713 0.00019 -0.00694 3.13407 D78 -1.05207 0.00026 -0.00780 0.00142 -0.00637 -1.05845 D79 -3.09625 -0.00005 0.00125 -0.00284 -0.00159 -3.09784 D80 0.07086 -0.00009 0.00098 -0.00429 -0.00331 0.06756 D81 0.00735 0.00002 -0.00011 0.00115 0.00103 0.00838 D82 -3.10872 -0.00001 -0.00038 -0.00031 -0.00069 -3.10941 D83 3.09308 0.00006 -0.00095 0.00288 0.00193 3.09501 D84 -0.04709 0.00007 -0.00156 0.00342 0.00186 -0.04524 D85 -0.01165 -0.00002 0.00035 -0.00101 -0.00066 -0.01230 D86 3.13137 -0.00001 -0.00025 -0.00048 -0.00073 3.13064 D87 0.00202 -0.00003 0.00011 -0.00127 -0.00115 0.00087 D88 -3.13560 0.00001 -0.00047 0.00002 -0.00045 -3.13605 D89 3.11792 0.00000 0.00039 0.00018 0.00057 3.11849 D90 -0.01970 0.00004 -0.00019 0.00146 0.00127 -0.01843 D91 -0.00721 0.00003 -0.00034 0.00122 0.00088 -0.00634 D92 -3.14120 0.00004 -0.00077 0.00143 0.00066 -3.14054 D93 3.13040 -0.00000 0.00025 -0.00008 0.00017 3.13057 D94 -0.00359 0.00000 -0.00018 0.00013 -0.00004 -0.00364 D95 0.00295 -0.00003 0.00058 -0.00108 -0.00050 0.00245 D96 -3.13107 -0.00002 0.00028 -0.00067 -0.00039 -3.13146 D97 3.13694 -0.00003 0.00100 -0.00128 -0.00028 3.13665 D98 0.00292 -0.00002 0.00070 -0.00087 -0.00017 0.00275 D99 0.00656 0.00002 -0.00059 0.00098 0.00040 0.00696 D100 -3.13646 0.00001 0.00002 0.00045 0.00047 -3.13599 D101 3.14061 0.00001 -0.00029 0.00057 0.00028 3.14089 D102 -0.00241 0.00000 0.00032 0.00004 0.00035 -0.00206 D103 3.12262 -0.00037 0.01472 -0.02299 -0.00814 3.11447 D104 0.00005 -0.00055 0.02187 -0.02962 -0.00769 -0.00764 D105 0.01374 -0.00005 -0.00211 -0.00125 -0.00338 0.01035 D106 -3.10883 -0.00023 0.00503 -0.00789 -0.00292 -3.11176 D107 -3.12471 0.00048 -0.01609 0.02409 0.00808 -3.11663 D108 -0.00894 0.00082 -0.02315 0.03938 0.01630 0.00736 D109 -0.01661 0.00006 0.00142 0.00158 0.00300 -0.01361 D110 3.09916 0.00041 -0.00564 0.01686 0.01122 3.11038 D111 0.00298 -0.00008 0.00382 -0.00344 0.00040 0.00338 D112 3.14043 -0.00006 0.00198 -0.00204 -0.00006 3.14038 D113 3.12571 0.00010 -0.00324 0.00318 -0.00005 3.12565 D114 -0.02003 0.00012 -0.00509 0.00458 -0.00051 -0.02054 D115 -0.01704 0.00020 -0.00474 0.00780 0.00304 -0.01400 D116 3.13709 -0.00000 -0.00435 0.00067 -0.00368 3.13341 D117 3.12873 0.00018 -0.00288 0.00639 0.00350 3.13223 D118 -0.00033 -0.00003 -0.00248 -0.00074 -0.00322 -0.00355 D119 0.01417 -0.00019 0.00405 -0.00747 -0.00342 0.01075 D120 -3.11977 -0.00025 0.00344 -0.00973 -0.00627 -3.12605 D121 -3.13995 0.00002 0.00365 -0.00034 0.00330 -3.13666 D122 0.00929 -0.00004 0.00304 -0.00260 0.00044 0.00973 D123 0.00276 0.00006 -0.00243 0.00278 0.00037 0.00314 D124 -3.11334 -0.00029 0.00453 -0.01231 -0.00774 -3.12108 D125 3.13675 0.00012 -0.00183 0.00504 0.00321 3.13996 D126 0.02065 -0.00023 0.00513 -0.01006 -0.00490 0.01575 D127 -3.07790 0.00020 -0.00306 0.00876 0.00579 -3.07211 D128 0.05297 0.00041 -0.00641 0.01607 0.00974 0.06271 D129 0.00378 -0.00019 0.00135 -0.00706 -0.00572 -0.00194 D130 3.13465 0.00002 -0.00199 0.00025 -0.00177 3.13288 D131 3.07002 0.00004 0.00309 -0.00671 -0.00354 3.06648 D132 -0.07076 -0.00032 0.00935 -0.01987 -0.01046 -0.08122 D133 -0.01283 0.00019 -0.00094 0.00798 0.00704 -0.00578 D134 3.12958 -0.00016 0.00532 -0.00518 0.00013 3.12971 D135 0.00124 0.00015 -0.00232 0.00515 0.00285 0.00409 D136 -3.13961 0.00010 -0.00138 0.00356 0.00217 -3.13743 D137 -3.12963 -0.00006 0.00103 -0.00217 -0.00111 -3.13074 D138 0.01271 -0.00011 0.00196 -0.00377 -0.00179 0.01093 D139 0.00250 -0.00012 0.00277 -0.00381 -0.00104 0.00145 D140 -3.14033 -0.00003 0.00205 -0.00107 0.00097 -3.13936 D141 -3.13985 -0.00007 0.00184 -0.00221 -0.00036 -3.14021 D142 0.00051 0.00002 0.00112 0.00053 0.00165 0.00216 D143 -0.01140 0.00013 -0.00235 0.00471 0.00234 -0.00906 D144 3.13909 0.00015 -0.00226 0.00464 0.00239 3.14148 D145 3.13142 0.00004 -0.00163 0.00198 0.00033 3.13176 D146 -0.00128 0.00006 -0.00154 0.00191 0.00038 -0.00089 D147 0.01692 -0.00017 0.00148 -0.00700 -0.00551 0.01141 D148 -3.12547 0.00018 -0.00466 0.00590 0.00127 -3.12420 D149 -3.13354 -0.00019 0.00138 -0.00690 -0.00553 -3.13907 D150 0.00725 0.00016 -0.00476 0.00599 0.00125 0.00851 D151 3.01543 -0.00025 -0.00344 -0.00391 -0.00740 3.00803 D152 -0.14296 -0.00029 -0.00101 -0.00449 -0.00554 -0.14850 D153 0.01191 0.00016 -0.00207 0.00122 -0.00085 0.01106 D154 3.13670 0.00012 0.00036 0.00064 0.00101 3.13772 D155 -3.03289 0.00017 0.00133 0.00599 0.00729 -3.02560 D156 0.11655 -0.00005 0.00467 0.00152 0.00616 0.12271 D157 -0.03627 -0.00005 0.00055 0.00149 0.00204 -0.03423 D158 3.11317 -0.00027 0.00390 -0.00299 0.00091 3.11408 D159 0.01487 -0.00016 0.00205 -0.00303 -0.00099 0.01388 D160 -3.13691 -0.00009 0.00236 -0.00197 0.00039 -3.13652 D161 -3.11008 -0.00012 -0.00037 -0.00244 -0.00282 -3.11290 D162 0.02133 -0.00005 -0.00005 -0.00138 -0.00144 0.01989 D163 -0.01743 0.00004 -0.00045 0.00208 0.00164 -0.01579 D164 3.12488 0.00012 -0.00134 0.00317 0.00183 3.12671 D165 3.13440 -0.00003 -0.00077 0.00103 0.00026 3.13465 D166 -0.00648 0.00006 -0.00166 0.00212 0.00045 -0.00603 D167 -0.00687 0.00006 -0.00106 0.00059 -0.00047 -0.00733 D168 3.13719 0.00013 -0.00187 0.00256 0.00068 3.13787 D169 3.13401 -0.00002 -0.00017 -0.00050 -0.00066 3.13335 D170 -0.00512 0.00005 -0.00098 0.00147 0.00049 -0.00463 D171 0.03427 -0.00008 0.00101 -0.00249 -0.00148 0.03278 D172 -3.11508 0.00013 -0.00229 0.00193 -0.00037 -3.11545 D173 -3.10977 -0.00015 0.00182 -0.00445 -0.00263 -3.11240 D174 0.02407 0.00007 -0.00148 -0.00003 -0.00152 0.02255 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.192351 0.001800 NO RMS Displacement 0.040665 0.001200 NO Predicted change in Energy=-4.322031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.515579 -0.423108 -0.168650 2 8 0 0.665874 -1.213930 -1.133714 3 6 0 1.780524 -0.295500 -1.085795 4 6 0 1.207154 0.710609 -0.101462 5 6 0 1.218828 2.133394 -0.547743 6 8 0 1.375516 2.512504 -1.696138 7 8 0 1.019124 2.988989 0.485023 8 6 0 0.993352 4.392516 0.141801 9 6 0 0.852635 5.173605 1.434715 10 1 0 -0.074152 4.910116 1.954339 11 1 0 1.691397 4.970273 2.108526 12 1 0 0.835008 6.247802 1.220423 13 1 0 1.916580 4.642186 -0.389747 14 1 0 0.159019 4.576541 -0.543863 15 1 0 1.618566 0.622218 0.905792 16 1 0 1.911932 0.167317 -2.069217 17 6 0 3.066849 -0.977140 -0.672532 18 6 0 3.072726 -2.168988 0.061326 19 6 0 4.279099 -2.741879 0.469893 20 6 0 5.493332 -2.130519 0.151150 21 6 0 5.494847 -0.944213 -0.586768 22 6 0 4.289552 -0.375019 -0.998508 23 1 0 4.293935 0.546169 -1.577583 24 1 0 6.435103 -0.465425 -0.848163 25 1 0 6.431507 -2.577911 0.468874 26 1 0 4.269735 -3.670592 1.034931 27 1 0 2.131441 -2.658007 0.292217 28 6 0 -1.599249 0.549349 -1.300215 29 6 0 -1.163079 0.811455 -2.605844 30 6 0 -1.974306 1.517051 -3.496500 31 6 0 -3.229301 1.973258 -3.093676 32 6 0 -3.678776 1.706190 -1.798445 33 6 0 -2.871272 0.998059 -0.908483 34 1 0 -3.245683 0.783978 0.086391 35 1 0 -4.660920 2.044614 -1.479203 36 1 0 -3.856660 2.528973 -3.785521 37 1 0 -1.617990 1.711332 -4.504179 38 1 0 -0.197557 0.451309 -2.939187 39 6 0 -1.481437 -2.060936 -0.081883 40 6 0 -1.089974 -3.213717 -0.790276 41 6 0 -1.867349 -4.375230 -0.769107 42 6 0 -3.057862 -4.416668 -0.045207 43 6 0 -3.467497 -3.283835 0.658227 44 6 0 -2.685965 -2.128143 0.643564 45 1 0 -3.027287 -1.271923 1.215183 46 1 0 -4.393413 -3.298845 1.227923 47 1 0 -3.660991 -5.320943 -0.027419 48 1 0 -1.535348 -5.249550 -1.323484 49 1 0 -0.174892 -3.198596 -1.366073 50 6 0 -0.919964 0.089881 1.603351 51 6 0 -0.636819 -0.808477 2.646251 52 6 0 -0.766973 -0.421693 3.980808 53 6 0 -1.199476 0.868070 4.296843 54 6 0 -1.480983 1.769228 3.269207 55 6 0 -1.324303 1.391175 1.933324 56 1 0 -1.525571 2.115995 1.151635 57 1 0 -1.821655 2.774737 3.503646 58 1 0 -1.315368 1.168702 5.334707 59 1 0 -0.538124 -1.131332 4.771573 60 1 0 -0.324910 -1.824305 2.417774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316878 0.1203421 0.0971901 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3610.0167240642 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.60D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 -0.004032 -0.000455 0.001731 Ang= -0.51 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33810231 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001715265 -0.001741668 -0.000937632 2 8 0.000758338 0.001497975 -0.000546583 3 6 -0.000156221 -0.000027527 -0.000917514 4 6 0.002308376 -0.000711322 0.000547327 5 6 -0.001241522 -0.000668199 0.000741203 6 8 0.000202521 0.000429551 -0.000481343 7 8 0.000297930 -0.000313768 -0.000269261 8 6 -0.000367339 0.000519659 0.000285215 9 6 0.000281208 0.000077329 -0.000250094 10 1 -0.000070991 0.000033015 -0.000087083 11 1 -0.000112841 -0.000179663 0.000130486 12 1 0.000001451 -0.000050655 -0.000156363 13 1 0.000207641 -0.000197501 0.000036370 14 1 0.000068855 0.000102023 0.000094133 15 1 0.000123727 -0.000075766 -0.000294298 16 1 -0.000079667 -0.000052067 -0.000064277 17 6 -0.000408280 0.000567008 0.000068109 18 6 0.000213117 -0.000132161 0.000470186 19 6 0.000623768 -0.000381606 0.000035791 20 6 -0.000371099 -0.000139827 -0.000296301 21 6 -0.000433701 -0.000102267 -0.000264278 22 6 0.000152806 0.000459357 0.000263960 23 1 -0.000017102 0.000009748 -0.000029397 24 1 -0.000009480 -0.000000847 -0.000036796 25 1 -0.000031575 -0.000037598 0.000006779 26 1 -0.000038829 -0.000016935 -0.000002905 27 1 0.000169287 -0.000036272 -0.000115621 28 6 0.000984334 0.001379234 -0.001708825 29 6 -0.001044003 -0.000502947 0.000868736 30 6 0.000003085 0.000628093 -0.000467741 31 6 -0.000020127 0.000359637 0.000099642 32 6 0.000415874 -0.000080419 0.000582037 33 6 -0.000856999 -0.000906130 0.000660924 34 1 0.000534262 -0.000091222 -0.000222944 35 1 0.000019412 -0.000004074 -0.000003302 36 1 -0.000169338 0.000011113 0.000055193 37 1 0.000046642 -0.000013861 -0.000051264 38 1 0.000376527 0.000102228 -0.000121048 39 6 -0.002794346 0.000085959 0.001810610 40 6 -0.000496078 -0.000107206 -0.001044878 41 6 0.000673802 0.000204901 -0.000378172 42 6 -0.000120074 -0.000064030 0.000121784 43 6 0.000405552 0.000145874 -0.000030490 44 6 0.000246337 -0.001416996 0.000234883 45 1 0.000125565 0.000132768 0.000006968 46 1 0.000147901 -0.000018278 0.000018139 47 1 0.000031950 -0.000116938 0.000071746 48 1 0.000089556 -0.000009146 0.000015192 49 1 0.000016015 0.000189218 -0.000105307 50 6 -0.000104449 0.002305975 0.001994768 51 6 0.000428183 -0.000753445 -0.000087194 52 6 0.000399790 -0.000590840 -0.000679490 53 6 -0.000304125 0.000019184 0.000558686 54 6 -0.000288391 -0.000372324 0.000378120 55 6 0.000450537 -0.000040778 -0.000571450 56 1 0.000288972 0.000699177 0.000136884 57 1 0.000047740 0.000107153 0.000039985 58 1 0.000042638 0.000054671 0.000091594 59 1 -0.000068855 0.000006000 -0.000054396 60 1 0.000136995 -0.000172565 -0.000149203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794346 RMS 0.000594730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746973 RMS 0.000371111 Search for a local minimum. Step number 10 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -6.08D-04 DEPred=-4.32D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.5423D+00 5.9684D-01 Trust test= 1.41D+00 RLast= 1.99D-01 DXMaxT set to 1.51D+00 ITU= 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00198 0.00310 0.00443 0.00570 0.00668 Eigenvalues --- 0.00694 0.00992 0.01360 0.01507 0.01581 Eigenvalues --- 0.01782 0.01920 0.01964 0.02195 0.02476 Eigenvalues --- 0.02764 0.02823 0.02831 0.02837 0.02842 Eigenvalues --- 0.02843 0.02845 0.02848 0.02849 0.02850 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02859 0.02861 0.02861 0.02862 0.02862 Eigenvalues --- 0.02862 0.02863 0.02865 0.02865 0.02868 Eigenvalues --- 0.02876 0.03037 0.03287 0.04119 0.04310 Eigenvalues --- 0.04754 0.05169 0.05461 0.05497 0.05530 Eigenvalues --- 0.05621 0.06021 0.06534 0.08152 0.08863 Eigenvalues --- 0.10127 0.11372 0.13200 0.13661 0.14360 Eigenvalues --- 0.15278 0.15811 0.15966 0.15991 0.15996 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16043 0.16059 0.16086 0.16518 0.17584 Eigenvalues --- 0.19956 0.21890 0.21937 0.21998 0.21999 Eigenvalues --- 0.22000 0.22001 0.22006 0.22026 0.22079 Eigenvalues --- 0.22466 0.22846 0.23127 0.23462 0.23470 Eigenvalues --- 0.23636 0.23883 0.24176 0.24869 0.24985 Eigenvalues --- 0.25019 0.25730 0.27006 0.27999 0.28912 Eigenvalues --- 0.29218 0.29798 0.31177 0.31808 0.31847 Eigenvalues --- 0.32016 0.32149 0.32212 0.32233 0.32283 Eigenvalues --- 0.32410 0.32941 0.33243 0.33247 0.33255 Eigenvalues --- 0.33260 0.33262 0.33263 0.33268 0.33270 Eigenvalues --- 0.33285 0.33296 0.33309 0.33341 0.33404 Eigenvalues --- 0.33443 0.33554 0.33582 0.33656 0.34272 Eigenvalues --- 0.36601 0.42555 0.44431 0.50441 0.50452 Eigenvalues --- 0.50513 0.50543 0.50674 0.50746 0.50892 Eigenvalues --- 0.52185 0.52745 0.55908 0.56274 0.56524 Eigenvalues --- 0.56580 0.56605 0.56680 0.56715 0.56748 Eigenvalues --- 0.56785 0.56798 0.56816 0.56841 0.56863 Eigenvalues --- 0.56899 0.57126 0.59600 0.99857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.20096959D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.65099 -0.40806 0.05905 Iteration 1 RMS(Cart)= 0.12539540 RMS(Int)= 0.00326522 Iteration 2 RMS(Cart)= 0.00617745 RMS(Int)= 0.00019235 Iteration 3 RMS(Cart)= 0.00001990 RMS(Int)= 0.00019210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24713 -0.00075 -0.00267 -0.01194 -0.01506 3.23207 R2 3.89927 0.00091 0.03303 0.02238 0.05478 3.95405 R3 3.48471 -0.00073 -0.01196 0.00046 -0.01150 3.47321 R4 3.59688 0.00147 0.00898 0.00074 0.00972 3.60660 R5 3.56887 -0.00038 -0.01714 0.00078 -0.01637 3.55250 R6 2.73081 0.00032 0.01148 -0.00099 0.01116 2.74196 R7 2.87208 -0.00052 -0.00255 -0.00308 -0.00491 2.86717 R8 2.06887 0.00001 -0.00564 0.00176 -0.00388 2.06499 R9 2.85971 0.00014 -0.00610 0.00288 -0.00322 2.85649 R10 2.81792 -0.00031 -0.00964 0.00097 -0.00867 2.80925 R11 2.06286 0.00002 -0.00370 0.00052 -0.00318 2.05968 R12 2.30445 -0.00052 0.00081 -0.00045 0.00036 2.30481 R13 2.56232 0.00030 0.00300 0.00217 0.00517 2.56749 R14 2.73087 -0.00021 -0.00760 0.00141 -0.00619 2.72468 R15 2.86686 0.00027 -0.00050 0.00135 0.00085 2.86772 R16 2.06770 0.00023 -0.00267 0.00209 -0.00058 2.06712 R17 2.07019 -0.00014 -0.00201 0.00063 -0.00138 2.06881 R18 2.06868 0.00012 -0.00166 0.00134 -0.00032 2.06837 R19 2.06913 -0.00017 -0.00058 -0.00031 -0.00088 2.06825 R20 2.07021 0.00011 -0.00099 0.00088 -0.00012 2.07009 R21 2.64500 -0.00050 -0.00272 0.00007 -0.00265 2.64235 R22 2.64819 -0.00015 -0.00059 0.00085 0.00026 2.64845 R23 2.63918 -0.00031 -0.00079 0.00079 0.00001 2.63918 R24 2.05143 -0.00012 -0.00359 0.00086 -0.00273 2.04870 R25 2.63867 -0.00066 -0.00207 -0.00039 -0.00246 2.63621 R26 2.05439 0.00001 -0.00329 0.00149 -0.00180 2.05259 R27 2.64011 -0.00038 -0.00147 0.00070 -0.00077 2.63934 R28 2.05388 -0.00003 -0.00308 0.00128 -0.00180 2.05209 R29 2.63632 -0.00060 -0.00214 -0.00021 -0.00235 2.63397 R30 2.05420 -0.00002 -0.00295 0.00126 -0.00169 2.05251 R31 2.05619 -0.00001 -0.00317 0.00145 -0.00172 2.05447 R32 2.64805 0.00016 -0.00037 -0.00018 -0.00056 2.64750 R33 2.65427 -0.00037 -0.00097 -0.00001 -0.00098 2.65329 R34 2.63834 -0.00056 -0.00288 0.00063 -0.00225 2.63609 R35 2.04672 0.00006 -0.00568 0.00316 -0.00253 2.04419 R36 2.63575 -0.00053 -0.00135 -0.00002 -0.00138 2.63437 R37 2.05287 -0.00000 -0.00335 0.00139 -0.00196 2.05091 R38 2.63952 -0.00063 -0.00039 -0.00035 -0.00074 2.63878 R39 2.05368 -0.00001 -0.00284 0.00129 -0.00155 2.05213 R40 2.63584 -0.00039 -0.00335 0.00112 -0.00222 2.63362 R41 2.05369 -0.00000 -0.00350 0.00152 -0.00197 2.05171 R42 2.04910 -0.00011 0.00451 -0.00216 0.00235 2.05145 R43 2.66174 -0.00132 0.00210 -0.00029 0.00182 2.66356 R44 2.66021 -0.00095 0.00104 -0.00062 0.00043 2.66064 R45 2.64148 -0.00076 -0.00584 0.00130 -0.00454 2.63694 R46 2.04330 -0.00011 0.00457 -0.00246 0.00211 2.04541 R47 2.63417 -0.00019 0.00236 -0.00116 0.00119 2.63536 R48 2.05450 -0.00002 -0.00311 0.00132 -0.00179 2.05271 R49 2.63610 0.00003 0.00158 -0.00068 0.00089 2.63699 R50 2.05433 -0.00004 -0.00305 0.00128 -0.00177 2.05256 R51 2.63658 -0.00043 -0.00376 0.00078 -0.00298 2.63360 R52 2.05459 -0.00011 -0.00334 0.00112 -0.00222 2.05238 R53 2.04960 0.00004 0.00884 -0.00365 0.00519 2.05479 R54 2.65563 -0.00124 -0.00481 -0.00028 -0.00509 2.65054 R55 2.64949 0.00033 -0.00024 0.00205 0.00182 2.65130 R56 2.63722 -0.00015 -0.00213 0.00150 -0.00063 2.63660 R57 2.05398 -0.00024 -0.00310 -0.00034 -0.00345 2.05053 R58 2.63915 -0.00090 -0.00103 -0.00131 -0.00235 2.63680 R59 2.05387 0.00001 -0.00325 0.00146 -0.00179 2.05208 R60 2.63708 -0.00033 -0.00026 0.00048 0.00022 2.63729 R61 2.05361 -0.00002 -0.00308 0.00133 -0.00174 2.05187 R62 2.64025 -0.00064 -0.00453 -0.00004 -0.00457 2.63568 R63 2.05456 -0.00005 -0.00380 0.00142 -0.00237 2.05219 R64 2.05008 -0.00062 -0.00004 -0.00217 -0.00221 2.04787 A1 1.26307 0.00007 -0.00341 -0.00117 -0.00381 1.25926 A2 1.87772 0.00003 0.01764 0.00519 0.02273 1.90045 A3 1.54928 0.00067 0.00371 0.00107 0.00565 1.55492 A4 2.49677 -0.00152 -0.03052 -0.02275 -0.05338 2.44339 A5 1.79350 -0.00023 -0.02998 -0.00802 -0.03742 1.75608 A6 2.67914 0.00125 0.01311 0.01734 0.02982 2.70895 A7 1.56977 -0.00087 0.00198 -0.00468 -0.00190 1.56787 A8 1.75539 -0.00096 0.01723 -0.01449 0.00291 1.75830 A9 1.88251 0.00137 0.01023 0.01679 0.02701 1.90952 A10 1.65319 0.00025 -0.00679 0.00914 0.00149 1.65468 A11 1.79181 -0.00005 0.00442 0.00437 0.00800 1.79982 A12 1.72259 0.00034 0.00279 0.00512 0.00835 1.73094 A13 1.90866 -0.00013 0.00435 -0.00876 -0.00441 1.90425 A14 1.95890 -0.00015 -0.00460 0.00077 -0.00414 1.95476 A15 1.92538 -0.00011 0.00301 -0.00261 0.00044 1.92582 A16 2.02861 0.00000 -0.00068 0.00074 -0.00019 2.02842 A17 1.91102 0.00004 -0.00380 0.00383 0.00009 1.91111 A18 1.50090 -0.00038 -0.00429 -0.00773 -0.01252 1.48838 A19 2.11885 -0.00036 -0.01022 -0.00003 -0.01042 2.10844 A20 1.87571 0.00029 0.00482 0.00232 0.00741 1.88312 A21 2.02065 0.00053 -0.00576 -0.00204 -0.00781 2.01284 A22 1.98430 -0.00009 0.01141 0.00058 0.01205 1.99635 A23 1.92886 -0.00005 0.00373 0.00463 0.00829 1.93714 A24 2.18887 0.00057 -0.00089 0.00405 0.00277 2.19165 A25 1.95299 -0.00016 -0.01101 0.00780 -0.00360 1.94939 A26 2.14128 -0.00041 0.01317 -0.01197 0.00081 2.14209 A27 2.02036 0.00022 -0.00337 0.00182 -0.00155 2.01881 A28 1.87474 0.00022 -0.00393 0.00454 0.00056 1.87531 A29 1.89858 0.00008 -0.01279 0.00868 -0.00413 1.89445 A30 1.90221 -0.00016 0.01945 -0.00938 0.01006 1.91227 A31 1.95497 -0.00007 -0.00336 0.00102 -0.00238 1.95259 A32 1.95657 -0.00004 0.00436 -0.00454 -0.00021 1.95636 A33 1.87573 -0.00003 -0.00339 -0.00027 -0.00363 1.87209 A34 1.93814 0.00005 -0.00125 0.00223 0.00097 1.93911 A35 1.93670 -0.00028 0.00639 -0.00505 0.00133 1.93803 A36 1.91733 0.00014 -0.00456 0.00336 -0.00121 1.91612 A37 1.88781 0.00009 0.00026 0.00022 0.00047 1.88828 A38 1.89151 -0.00008 -0.00078 -0.00107 -0.00186 1.88964 A39 1.89103 0.00009 -0.00009 0.00031 0.00023 1.89126 A40 2.12976 0.00042 0.00251 0.00277 0.00527 2.13503 A41 2.07669 -0.00029 -0.00281 -0.00216 -0.00498 2.07171 A42 2.07621 -0.00013 0.00045 -0.00057 -0.00013 2.07608 A43 2.10170 -0.00001 -0.00143 0.00040 -0.00103 2.10067 A44 2.08456 -0.00010 0.00041 -0.00068 -0.00028 2.08428 A45 2.09668 0.00011 0.00110 0.00032 0.00141 2.09810 A46 2.09991 0.00009 0.00145 0.00001 0.00146 2.10137 A47 2.08868 -0.00008 -0.00157 0.00002 -0.00155 2.08713 A48 2.09459 -0.00001 0.00012 -0.00003 0.00009 2.09468 A49 2.08667 -0.00003 -0.00047 -0.00027 -0.00074 2.08593 A50 2.09863 0.00001 0.00084 0.00002 0.00085 2.09949 A51 2.09786 0.00002 -0.00036 0.00025 -0.00011 2.09775 A52 2.09601 0.00002 -0.00043 0.00030 -0.00013 2.09588 A53 2.09665 0.00001 0.00012 -0.00004 0.00007 2.09672 A54 2.09051 -0.00003 0.00031 -0.00026 0.00006 2.09056 A55 2.10582 0.00006 0.00043 0.00014 0.00057 2.10639 A56 2.08412 -0.00006 -0.00007 -0.00008 -0.00015 2.08397 A57 2.09325 -0.00000 -0.00036 -0.00005 -0.00042 2.09283 A58 2.07998 -0.00157 -0.01234 -0.00509 -0.01746 2.06252 A59 2.12885 0.00175 0.00546 0.00645 0.01188 2.14072 A60 2.07372 -0.00019 0.00696 -0.00162 0.00532 2.07905 A61 2.10373 -0.00004 -0.00399 0.00090 -0.00309 2.10064 A62 2.09676 -0.00006 0.00180 -0.00315 -0.00135 2.09541 A63 2.08253 0.00011 0.00212 0.00229 0.00440 2.08693 A64 2.09888 0.00013 -0.00107 0.00051 -0.00056 2.09832 A65 2.08467 -0.00003 0.00012 0.00052 0.00064 2.08531 A66 2.09963 -0.00010 0.00094 -0.00102 -0.00008 2.09955 A67 2.08842 -0.00005 0.00321 -0.00111 0.00207 2.09050 A68 2.09765 0.00006 -0.00160 0.00075 -0.00089 2.09676 A69 2.09710 -0.00000 -0.00148 0.00034 -0.00118 2.09592 A70 2.09721 0.00017 0.00000 0.00037 0.00040 2.09760 A71 2.09864 -0.00009 0.00049 -0.00109 -0.00062 2.09802 A72 2.08732 -0.00008 -0.00046 0.00071 0.00023 2.08756 A73 2.10427 -0.00001 -0.00493 0.00086 -0.00409 2.10018 A74 2.10078 0.00005 0.00228 -0.00072 0.00150 2.10228 A75 2.07800 -0.00004 0.00292 -0.00012 0.00273 2.08073 A76 2.14157 0.00101 0.01661 0.00506 0.02150 2.16307 A77 2.09297 -0.00138 -0.01614 -0.00291 -0.01914 2.07383 A78 2.04644 0.00037 -0.00163 -0.00244 -0.00416 2.04228 A79 2.11518 0.00004 -0.00049 0.00162 0.00112 2.11630 A80 2.08470 -0.00008 0.00227 -0.00104 0.00120 2.08590 A81 2.08328 0.00004 -0.00173 -0.00056 -0.00231 2.08098 A82 2.10313 0.00005 0.00136 0.00021 0.00156 2.10469 A83 2.08369 -0.00012 -0.00776 0.00206 -0.00570 2.07799 A84 2.09637 0.00007 0.00640 -0.00227 0.00413 2.10050 A85 2.08120 -0.00027 0.00041 -0.00145 -0.00107 2.08013 A86 2.10257 0.00004 -0.00095 0.00045 -0.00048 2.10209 A87 2.09941 0.00023 0.00054 0.00100 0.00155 2.10096 A88 2.09773 -0.00013 -0.00307 0.00100 -0.00209 2.09564 A89 2.09797 0.00017 0.00686 -0.00200 0.00487 2.10284 A90 2.08745 -0.00004 -0.00379 0.00102 -0.00277 2.08469 A91 2.12264 -0.00006 0.00352 0.00105 0.00455 2.12719 A92 2.09807 -0.00006 -0.00164 -0.00128 -0.00294 2.09514 A93 2.06245 0.00012 -0.00193 0.00025 -0.00170 2.06076 A94 2.07092 0.00015 0.01582 0.00308 0.01881 2.08972 A95 2.13493 -0.00001 -0.02592 -0.00030 -0.02624 2.10869 A96 2.06778 -0.00016 0.00891 -0.00376 0.00513 2.07290 A97 2.11031 0.00004 -0.00802 0.00241 -0.00560 2.10471 A98 2.09356 -0.00014 0.00306 -0.00211 0.00094 2.09450 A99 2.07923 0.00010 0.00504 -0.00032 0.00470 2.08393 A100 2.09583 0.00020 0.00249 0.00010 0.00260 2.09842 A101 2.08882 -0.00007 -0.00339 0.00085 -0.00254 2.08629 A102 2.09850 -0.00013 0.00092 -0.00096 -0.00004 2.09846 A103 2.08542 -0.00006 0.00243 -0.00116 0.00126 2.08668 A104 2.09974 -0.00005 -0.00131 0.00023 -0.00108 2.09866 A105 2.09802 0.00011 -0.00112 0.00093 -0.00018 2.09784 A106 2.10220 -0.00008 -0.00274 0.00053 -0.00221 2.09999 A107 2.09630 -0.00005 0.00194 -0.00122 0.00071 2.09701 A108 2.08468 0.00013 0.00080 0.00069 0.00148 2.08615 A109 2.10425 0.00006 -0.00290 0.00168 -0.00120 2.10305 A110 2.09906 0.00012 -0.00048 -0.00011 -0.00060 2.09846 A111 2.07985 -0.00018 0.00338 -0.00155 0.00182 2.08167 D1 -0.06512 -0.00013 -0.00345 0.00408 0.00043 -0.06470 D2 1.64855 -0.00037 -0.04161 -0.00637 -0.04792 1.60063 D3 -2.87699 -0.00116 -0.02179 -0.02104 -0.04197 -2.91896 D4 -1.19763 -0.00004 -0.03213 -0.00717 -0.03885 -1.23649 D5 0.06056 0.00014 0.00347 -0.00377 -0.00010 0.06046 D6 2.11834 0.00044 -0.00882 -0.01127 -0.01976 2.09857 D7 -1.92202 0.00034 -0.00746 -0.00210 -0.00925 -1.93128 D8 -1.76609 0.00004 -0.02271 -0.01126 -0.03393 -1.80002 D9 0.29169 0.00034 -0.03499 -0.01876 -0.05360 0.23809 D10 2.53451 0.00024 -0.03364 -0.00959 -0.04308 2.49143 D11 0.87242 -0.00039 -0.02503 -0.04447 -0.06986 0.80256 D12 2.93020 -0.00009 -0.03732 -0.05197 -0.08952 2.84068 D13 -1.11016 -0.00019 -0.03596 -0.04281 -0.07901 -1.18917 D14 2.62666 -0.00115 -0.03148 -0.02682 -0.05858 2.56808 D15 -1.59874 -0.00085 -0.04376 -0.03432 -0.07824 -1.67698 D16 0.64408 -0.00095 -0.04241 -0.02515 -0.06773 0.57635 D17 -0.28612 0.00056 0.10575 0.04712 0.15356 -0.13256 D18 2.81677 0.00018 0.10648 0.03916 0.14635 2.96312 D19 1.02785 0.00058 0.09716 0.04451 0.14169 1.16954 D20 -2.15244 0.00020 0.09789 0.03655 0.13448 -2.01797 D21 -1.89313 0.00015 0.09294 0.04964 0.14192 -1.75121 D22 1.20975 -0.00023 0.09367 0.04168 0.13471 1.34446 D23 2.67058 -0.00010 0.09182 0.04094 0.13268 2.80326 D24 -0.50972 -0.00048 0.09256 0.03298 0.12546 -0.38425 D25 -0.08004 -0.00030 0.00549 0.03950 0.04477 -0.03527 D26 3.13481 -0.00012 0.02638 0.04441 0.07061 -3.07777 D27 -0.84381 0.00017 0.03249 0.07685 0.10963 -0.73418 D28 2.37104 0.00035 0.05337 0.08175 0.13546 2.50650 D29 1.79901 -0.00018 0.02468 0.04446 0.06914 1.86815 D30 -1.26933 -0.00000 0.04557 0.04936 0.09497 -1.17436 D31 -2.57870 0.00114 0.03631 0.06159 0.09775 -2.48094 D32 0.63615 0.00131 0.05720 0.06650 0.12359 0.75974 D33 -0.71232 -0.00054 -0.05809 -0.01609 -0.07463 -0.78695 D34 2.27879 -0.00071 -0.06665 -0.02403 -0.09109 2.18770 D35 -1.75339 -0.00051 -0.07938 -0.02446 -0.10334 -1.85674 D36 1.23772 -0.00068 -0.08794 -0.03241 -0.11980 1.11791 D37 2.72514 -0.00008 -0.04926 -0.01574 -0.06503 2.66011 D38 -0.56693 -0.00025 -0.05782 -0.02368 -0.08150 -0.64842 D39 0.93243 0.00064 -0.06681 -0.00618 -0.07309 0.85933 D40 -2.35965 0.00047 -0.07537 -0.01412 -0.08956 -2.44920 D41 0.08529 0.00021 0.00526 -0.00473 0.00079 0.08607 D42 -1.92561 0.00021 -0.00080 -0.00126 -0.00205 -1.92766 D43 2.23318 0.00035 0.00404 -0.00051 0.00361 2.23679 D44 -0.06944 -0.00014 -0.00358 0.00453 0.00071 -0.06872 D45 -2.21806 0.00035 0.01170 0.00914 0.02064 -2.19742 D46 1.80388 0.00000 0.00053 0.00373 0.00401 1.80789 D47 1.92843 -0.00015 0.00361 -0.00370 -0.00008 1.92835 D48 -0.22019 0.00034 0.01889 0.00091 0.01985 -0.20034 D49 -2.48144 -0.00001 0.00772 -0.00451 0.00322 -2.47822 D50 -2.16632 -0.00019 0.00045 -0.00011 0.00028 -2.16604 D51 1.96824 0.00031 0.01574 0.00450 0.02021 1.98845 D52 -0.29301 -0.00004 0.00457 -0.00091 0.00358 -0.28943 D53 -0.40507 -0.00007 0.06970 0.01479 0.08438 -0.32069 D54 2.77191 -0.00012 0.06474 0.01364 0.07827 2.85018 D55 1.55938 0.00027 0.06961 0.02241 0.09211 1.65149 D56 -1.54683 0.00022 0.06465 0.02126 0.08601 -1.46083 D57 -2.52811 0.00016 0.06991 0.02273 0.09265 -2.43547 D58 0.64886 0.00011 0.06495 0.02158 0.08654 0.73540 D59 -1.49237 0.00010 0.01842 0.02855 0.04709 -1.44528 D60 1.63930 0.00015 0.03038 0.01456 0.04507 1.68437 D61 0.28377 -0.00024 0.00211 0.01680 0.01881 0.30258 D62 -2.86774 -0.00019 0.01407 0.00281 0.01679 -2.85095 D63 2.57155 0.00006 0.01686 0.02024 0.03707 2.60861 D64 -0.57996 0.00011 0.02882 0.00625 0.03504 -0.54492 D65 -3.12501 0.00003 -0.00542 0.00352 -0.00189 -3.12690 D66 0.00698 0.00008 0.00610 -0.00992 -0.00383 0.00315 D67 -3.07778 -0.00007 0.01527 -0.00797 0.00730 -3.07047 D68 -0.95831 0.00002 0.00142 0.00093 0.00240 -0.95590 D69 1.08191 -0.00007 0.00113 0.00024 0.00132 1.08323 D70 -1.05542 0.00013 -0.04568 0.01662 -0.02905 -1.08447 D71 1.04491 0.00009 -0.04192 0.01500 -0.02691 1.01800 D72 3.13558 0.00011 -0.04092 0.01435 -0.02656 3.10902 D73 -3.13916 -0.00006 -0.02539 0.00245 -0.02295 3.12107 D74 -1.03883 -0.00010 -0.02163 0.00083 -0.02081 -1.05964 D75 1.05184 -0.00008 -0.02063 0.00018 -0.02046 1.03138 D76 1.03373 0.00005 -0.02172 0.00531 -0.01640 1.01733 D77 3.13407 0.00001 -0.01796 0.00369 -0.01427 3.11980 D78 -1.05845 0.00003 -0.01696 0.00305 -0.01392 -1.07236 D79 -3.09784 -0.00006 -0.00268 -0.00204 -0.00474 -3.10258 D80 0.06756 -0.00010 -0.00646 -0.00417 -0.01064 0.05691 D81 0.00838 -0.00001 0.00221 -0.00093 0.00128 0.00966 D82 -3.10941 -0.00005 -0.00157 -0.00305 -0.00462 -3.11403 D83 3.09501 0.00006 0.00353 0.00201 0.00552 3.10053 D84 -0.04524 0.00006 0.00312 0.00112 0.00423 -0.04101 D85 -0.01230 0.00000 -0.00132 0.00083 -0.00049 -0.01279 D86 3.13064 0.00000 -0.00173 -0.00006 -0.00178 3.12885 D87 0.00087 -0.00000 -0.00244 0.00057 -0.00188 -0.00100 D88 -3.13605 0.00001 -0.00118 -0.00015 -0.00133 -3.13738 D89 3.11849 0.00004 0.00136 0.00270 0.00405 3.12254 D90 -0.01843 0.00005 0.00262 0.00198 0.00459 -0.01383 D91 -0.00634 0.00001 0.00173 -0.00010 0.00163 -0.00471 D92 -3.14054 0.00002 0.00110 -0.00035 0.00075 -3.13979 D93 3.13057 0.00001 0.00046 0.00062 0.00108 3.13165 D94 -0.00364 0.00001 -0.00017 0.00037 0.00020 -0.00344 D95 0.00245 -0.00002 -0.00083 -0.00000 -0.00083 0.00162 D96 -3.13146 -0.00001 -0.00068 -0.00022 -0.00091 -3.13237 D97 3.13665 -0.00002 -0.00020 0.00025 0.00005 3.13671 D98 0.00275 -0.00002 -0.00005 0.00003 -0.00002 0.00272 D99 0.00696 0.00001 0.00063 -0.00037 0.00026 0.00721 D100 -3.13599 0.00001 0.00104 0.00053 0.00156 -3.13443 D101 3.14089 0.00001 0.00048 -0.00015 0.00033 3.14123 D102 -0.00206 0.00001 0.00089 0.00075 0.00164 -0.00042 D103 3.11447 -0.00024 -0.00945 0.00077 -0.00865 3.10583 D104 -0.00764 -0.00043 -0.00489 -0.00148 -0.00635 -0.01399 D105 0.01035 0.00008 -0.01015 0.00829 -0.00187 0.00849 D106 -3.11176 -0.00010 -0.00559 0.00604 0.00043 -3.11133 D107 -3.11663 0.00035 0.00838 0.00062 0.00905 -3.10758 D108 0.00736 0.00056 0.02443 0.00172 0.02619 0.03355 D109 -0.01361 -0.00006 0.00868 -0.00739 0.00129 -0.01232 D110 3.11038 0.00015 0.02473 -0.00629 0.01843 3.12881 D111 0.00338 -0.00012 0.00346 -0.00440 -0.00094 0.00244 D112 3.14038 -0.00008 0.00139 -0.00281 -0.00143 3.13895 D113 3.12565 0.00006 -0.00107 -0.00223 -0.00329 3.12236 D114 -0.02054 0.00011 -0.00313 -0.00064 -0.00377 -0.02431 D115 -0.01400 0.00013 0.00493 -0.00054 0.00437 -0.00963 D116 3.13341 0.00011 -0.01014 0.00351 -0.00664 3.12677 D117 3.13223 0.00008 0.00701 -0.00215 0.00486 3.13709 D118 -0.00355 0.00006 -0.00806 0.00191 -0.00615 -0.00970 D119 0.01075 -0.00011 -0.00640 0.00144 -0.00496 0.00579 D120 -3.12605 -0.00008 -0.01315 0.00389 -0.00926 -3.13531 D121 -3.13666 -0.00008 0.00867 -0.00261 0.00605 -3.13061 D122 0.00973 -0.00006 0.00191 -0.00017 0.00175 0.01148 D123 0.00314 0.00007 -0.00050 0.00259 0.00210 0.00524 D124 -3.12108 -0.00014 -0.01633 0.00150 -0.01481 -3.13589 D125 3.13996 0.00005 0.00622 0.00015 0.00638 -3.13684 D126 0.01575 -0.00016 -0.00961 -0.00093 -0.01054 0.00521 D127 -3.07211 0.00008 0.01040 -0.00166 0.00910 -3.06301 D128 0.06271 0.00023 0.01709 0.00115 0.01854 0.08124 D129 -0.00194 -0.00017 -0.01048 -0.00647 -0.01692 -0.01886 D130 3.13288 -0.00001 -0.00379 -0.00366 -0.00749 3.12540 D131 3.06648 0.00000 -0.00544 0.00068 -0.00434 3.06214 D132 -0.08122 -0.00014 -0.01882 0.00460 -0.01387 -0.09509 D133 -0.00578 0.00014 0.01363 0.00501 0.01859 0.01281 D134 3.12971 -0.00000 0.00026 0.00893 0.00905 3.13876 D135 0.00409 0.00014 0.00459 0.00402 0.00868 0.01277 D136 -3.13743 0.00007 0.00372 0.00172 0.00545 -3.13199 D137 -3.13074 -0.00001 -0.00212 0.00122 -0.00074 -3.13148 D138 0.01093 -0.00008 -0.00298 -0.00108 -0.00397 0.00695 D139 0.00145 -0.00008 -0.00136 0.00017 -0.00123 0.00022 D140 -3.13936 -0.00008 0.00323 -0.00279 0.00038 -3.13898 D141 -3.14021 -0.00001 -0.00049 0.00248 0.00205 -3.13817 D142 0.00216 -0.00001 0.00409 -0.00048 0.00366 0.00582 D143 -0.00906 0.00005 0.00447 -0.00163 0.00278 -0.00627 D144 3.14148 0.00003 0.00498 -0.00386 0.00115 -3.14056 D145 3.13176 0.00005 -0.00011 0.00132 0.00117 3.13293 D146 -0.00089 0.00003 0.00041 -0.00090 -0.00047 -0.00136 D147 0.01141 -0.00008 -0.01091 -0.00103 -0.01189 -0.00048 D148 -3.12420 0.00006 0.00220 -0.00487 -0.00253 -3.12673 D149 -3.13907 -0.00006 -0.01137 0.00116 -0.01023 3.13389 D150 0.00851 0.00008 0.00174 -0.00267 -0.00087 0.00764 D151 3.00803 0.00001 -0.01606 -0.00091 -0.01722 2.99081 D152 -0.14850 -0.00006 -0.01047 -0.00207 -0.01276 -0.16126 D153 0.01106 0.00016 -0.00480 0.00645 0.00168 0.01274 D154 3.13772 0.00009 0.00079 0.00529 0.00614 -3.13933 D155 -3.02560 0.00001 0.01421 -0.00077 0.01323 -3.01237 D156 0.12271 -0.00016 0.01499 -0.00362 0.01120 0.13392 D157 -0.03423 -0.00013 0.00623 -0.00814 -0.00191 -0.03614 D158 3.11408 -0.00030 0.00700 -0.01098 -0.00394 3.11015 D159 0.01388 -0.00009 -0.00015 -0.00121 -0.00141 0.01247 D160 -3.13652 -0.00008 0.00254 -0.00165 0.00089 -3.13563 D161 -3.11290 -0.00002 -0.00568 -0.00004 -0.00581 -3.11871 D162 0.01989 -0.00001 -0.00299 -0.00048 -0.00351 0.01638 D163 -0.01579 -0.00002 0.00375 -0.00247 0.00129 -0.01450 D164 3.12671 0.00007 0.00278 0.00100 0.00380 3.13051 D165 3.13465 -0.00002 0.00107 -0.00204 -0.00101 3.13365 D166 -0.00603 0.00007 0.00010 0.00143 0.00151 -0.00452 D167 -0.00733 0.00004 -0.00237 0.00080 -0.00154 -0.00888 D168 3.13787 0.00014 -0.00074 0.00430 0.00355 3.14142 D169 3.13335 -0.00005 -0.00140 -0.00268 -0.00406 3.12930 D170 -0.00463 0.00005 0.00023 0.00083 0.00104 -0.00359 D171 0.03278 0.00003 -0.00289 0.00467 0.00175 0.03453 D172 -3.11545 0.00020 -0.00367 0.00749 0.00375 -3.11171 D173 -3.11240 -0.00006 -0.00451 0.00118 -0.00331 -3.11571 D174 0.02255 0.00011 -0.00528 0.00400 -0.00132 0.02123 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.562691 0.001800 NO RMS Displacement 0.126762 0.001200 NO Predicted change in Energy=-8.156490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.579359 -0.375126 -0.150516 2 8 0 0.499670 -1.256536 -1.142522 3 6 0 1.706807 -0.452011 -1.112257 4 6 0 1.271893 0.599134 -0.108280 5 6 0 1.401539 2.007639 -0.565735 6 8 0 1.528049 2.368709 -1.723826 7 8 0 1.348106 2.880331 0.474218 8 6 0 1.446865 4.275599 0.124407 9 6 0 1.469816 5.068506 1.418110 10 1 0 0.543177 4.927401 1.983292 11 1 0 2.307097 4.761284 2.052493 12 1 0 1.577984 6.135924 1.196938 13 1 0 2.359132 4.423830 -0.460700 14 1 0 0.602435 4.554096 -0.514257 15 1 0 1.694716 0.471783 0.888195 16 1 0 1.859272 0.001245 -2.094809 17 6 0 2.922640 -1.269088 -0.739386 18 6 0 2.822886 -2.513012 -0.108621 19 6 0 3.974480 -3.212156 0.259497 20 6 0 5.237202 -2.678385 0.001216 21 6 0 5.343568 -1.439442 -0.634722 22 6 0 4.194277 -0.743380 -1.005408 23 1 0 4.280425 0.217699 -1.506271 24 1 0 6.321724 -1.018432 -0.848417 25 1 0 6.131478 -3.224272 0.286691 26 1 0 3.882370 -4.179282 0.745275 27 1 0 1.843354 -2.938649 0.077600 28 6 0 -1.546195 0.780441 -1.203101 29 6 0 -1.184389 0.907860 -2.550560 30 6 0 -1.913520 1.739417 -3.400727 31 6 0 -3.007823 2.453598 -2.915114 32 6 0 -3.380319 2.325543 -1.575436 33 6 0 -2.657402 1.492339 -0.723718 34 1 0 -2.964009 1.400359 0.313596 35 1 0 -4.234948 2.873991 -1.191250 36 1 0 -3.566021 3.111127 -3.574913 37 1 0 -1.619179 1.829413 -4.441462 38 1 0 -0.348106 0.344748 -2.942602 39 6 0 -1.741967 -1.888424 -0.122756 40 6 0 -1.491858 -3.085780 -0.823089 41 6 0 -2.424371 -4.123731 -0.838688 42 6 0 -3.641141 -3.994708 -0.169619 43 6 0 -3.917522 -2.812296 0.517957 44 6 0 -2.980850 -1.780551 0.537432 45 1 0 -3.223994 -0.879152 1.094824 46 1 0 -4.858058 -2.689555 1.046991 47 1 0 -4.364230 -4.805116 -0.181333 48 1 0 -2.190942 -5.034603 -1.382524 49 1 0 -0.558403 -3.205780 -1.357712 50 6 0 -0.843062 0.059319 1.659388 51 6 0 -0.726358 -0.938305 2.638383 52 6 0 -0.739743 -0.607971 3.993876 53 6 0 -0.884792 0.721605 4.391547 54 6 0 -0.998927 1.721000 3.424143 55 6 0 -0.957850 1.396501 2.068296 56 1 0 -1.019984 2.188933 1.331702 57 1 0 -1.112362 2.758896 3.722876 58 1 0 -0.905564 0.977765 5.446496 59 1 0 -0.642596 -1.393539 4.737282 60 1 0 -0.634311 -1.978799 2.344560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316769 0.1206718 0.0970578 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3610.8935973337 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.56D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998094 -0.016424 -0.012824 0.058092 Ang= -7.08 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33916377 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000304501 0.002219112 0.003166397 2 8 -0.000208803 0.001729880 -0.001855426 3 6 -0.001854560 0.001831458 -0.001614414 4 6 0.000687210 -0.002423039 0.000500113 5 6 -0.001505305 0.000570917 0.001124034 6 8 0.000732177 0.000278775 -0.001079100 7 8 -0.000494354 -0.001219358 -0.000395394 8 6 0.001978533 0.000709941 0.000249880 9 6 0.000131193 -0.000637828 -0.000440001 10 1 -0.000255040 0.000197007 -0.000265911 11 1 0.000046238 -0.000040656 0.000377377 12 1 0.000043695 -0.000019656 -0.000302886 13 1 0.000704329 -0.000474451 -0.000009575 14 1 -0.000878234 0.000094976 0.000039630 15 1 0.000288519 0.000466323 0.000140346 16 1 -0.000288114 -0.001400853 -0.000055172 17 6 -0.000011568 0.000624968 0.000459098 18 6 0.000720148 0.000041120 0.000345268 19 6 0.000207320 -0.000257627 0.000056059 20 6 -0.000325379 -0.000114666 -0.000333875 21 6 -0.000414616 -0.000227983 -0.000159625 22 6 0.000028831 0.000391491 0.000310461 23 1 0.000349654 -0.000498380 -0.000253466 24 1 0.000583493 -0.000084106 0.000164074 25 1 0.000192720 0.000444007 0.000393358 26 1 -0.000368852 0.000554894 0.000237726 27 1 -0.000574206 0.000130851 -0.000410466 28 6 -0.001154275 0.001562468 -0.000985399 29 6 -0.001736058 -0.000833757 -0.000772007 30 6 0.000021069 0.000714466 -0.000337295 31 6 0.000353775 0.000111196 -0.000643321 32 6 0.000468088 -0.000853744 0.000582591 33 6 0.000057826 0.000411750 0.000376840 34 1 -0.000108957 -0.000793665 0.000562076 35 1 -0.000340259 -0.000135707 -0.000659760 36 1 -0.000524043 -0.000516889 -0.000073430 37 1 0.000177237 -0.000606804 0.000362825 38 1 0.000801019 0.000355092 0.001196898 39 6 -0.003832677 -0.004175124 0.001245846 40 6 0.004203516 0.000413357 -0.002122449 41 6 -0.000923708 0.000292644 -0.000618187 42 6 0.000681911 0.000089339 0.000299798 43 6 0.000237938 0.000072658 0.000978252 44 6 0.002919117 -0.000032911 -0.001409929 45 1 -0.000146083 -0.000134982 0.001160383 46 1 -0.000763001 -0.000023165 -0.000257306 47 1 -0.000578232 -0.000079080 0.000104549 48 1 -0.000777555 0.000155464 0.000410953 49 1 0.000311619 -0.000236247 -0.000448712 50 6 0.001548458 -0.000104031 0.002188755 51 6 0.000078001 -0.001296505 -0.000243779 52 6 0.000264840 0.000234449 -0.000820346 53 6 -0.000494310 0.000323274 0.000654244 54 6 -0.000485430 -0.000321304 0.000298522 55 6 -0.000577576 0.000550210 -0.001220289 56 1 0.001044459 0.000788291 0.000318504 57 1 0.000332133 -0.000095513 -0.000652297 58 1 0.000146506 0.000486014 -0.000364744 59 1 -0.000142899 0.000677327 -0.000058834 60 1 -0.000272978 0.000114314 0.000558540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203516 RMS 0.000957512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003731591 RMS 0.000663447 Search for a local minimum. Step number 11 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.06D-03 DEPred=-8.16D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 2.5423D+00 1.9368D+00 Trust test= 1.30D+00 RLast= 6.46D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00307 0.00445 0.00568 0.00686 Eigenvalues --- 0.00742 0.01044 0.01193 0.01502 0.01555 Eigenvalues --- 0.01816 0.01962 0.02074 0.02195 0.02474 Eigenvalues --- 0.02690 0.02823 0.02831 0.02836 0.02839 Eigenvalues --- 0.02844 0.02846 0.02848 0.02850 0.02850 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02860 0.02861 0.02862 0.02862 0.02862 Eigenvalues --- 0.02862 0.02863 0.02865 0.02865 0.02875 Eigenvalues --- 0.02891 0.03069 0.03297 0.04127 0.04629 Eigenvalues --- 0.04750 0.05293 0.05466 0.05523 0.05555 Eigenvalues --- 0.05631 0.06127 0.06473 0.08156 0.08608 Eigenvalues --- 0.10127 0.11358 0.13386 0.13674 0.14358 Eigenvalues --- 0.15230 0.15807 0.15986 0.15991 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16025 Eigenvalues --- 0.16039 0.16060 0.16097 0.16451 0.17534 Eigenvalues --- 0.20033 0.21903 0.21935 0.21998 0.22000 Eigenvalues --- 0.22000 0.22006 0.22010 0.22028 0.22069 Eigenvalues --- 0.22376 0.22846 0.23231 0.23467 0.23541 Eigenvalues --- 0.23631 0.23845 0.24193 0.24989 0.25014 Eigenvalues --- 0.25300 0.26140 0.27032 0.28054 0.28966 Eigenvalues --- 0.29743 0.29933 0.31255 0.31819 0.31849 Eigenvalues --- 0.32035 0.32149 0.32211 0.32239 0.32286 Eigenvalues --- 0.32456 0.32958 0.33243 0.33248 0.33255 Eigenvalues --- 0.33260 0.33262 0.33264 0.33269 0.33272 Eigenvalues --- 0.33285 0.33296 0.33310 0.33342 0.33406 Eigenvalues --- 0.33468 0.33570 0.33634 0.33656 0.34905 Eigenvalues --- 0.37824 0.42741 0.46272 0.50435 0.50449 Eigenvalues --- 0.50544 0.50561 0.50673 0.50740 0.50859 Eigenvalues --- 0.52195 0.53132 0.55773 0.56273 0.56528 Eigenvalues --- 0.56588 0.56619 0.56680 0.56714 0.56748 Eigenvalues --- 0.56785 0.56799 0.56818 0.56836 0.56867 Eigenvalues --- 0.56895 0.57126 0.68688 0.99866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.49058050D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.67104 1.57050 -2.00000 -0.33807 0.09653 Iteration 1 RMS(Cart)= 0.19385539 RMS(Int)= 0.00770617 Iteration 2 RMS(Cart)= 0.01668490 RMS(Int)= 0.00076371 Iteration 3 RMS(Cart)= 0.00018726 RMS(Int)= 0.00075991 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00075991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23207 -0.00267 -0.01083 -0.01658 -0.02916 3.20291 R2 3.95405 0.00037 0.06774 0.01726 0.08245 4.03650 R3 3.47321 0.00091 -0.02155 0.00670 -0.01485 3.45837 R4 3.60660 -0.00226 0.01876 -0.01051 0.00825 3.61486 R5 3.55250 0.00055 -0.02959 0.00539 -0.02420 3.52830 R6 2.74196 -0.00076 0.01973 -0.00478 0.01764 2.75961 R7 2.86717 -0.00027 -0.00619 -0.00135 -0.00459 2.86258 R8 2.06499 0.00119 -0.00884 0.00437 -0.00446 2.06053 R9 2.85649 0.00134 -0.00894 0.00550 -0.00344 2.85305 R10 2.80925 0.00096 -0.01619 0.00370 -0.01249 2.79676 R11 2.05968 0.00049 -0.00612 0.00175 -0.00437 2.05531 R12 2.30481 -0.00052 0.00093 -0.00020 0.00074 2.30555 R13 2.56749 0.00070 0.00637 0.00192 0.00829 2.57578 R14 2.72468 0.00133 -0.01260 0.00464 -0.00795 2.71672 R15 2.86772 0.00026 0.00013 0.00100 0.00113 2.86885 R16 2.06712 0.00064 -0.00331 0.00268 -0.00063 2.06649 R17 2.06881 0.00038 -0.00328 0.00175 -0.00153 2.06728 R18 2.06837 0.00041 -0.00207 0.00181 -0.00025 2.06811 R19 2.06825 0.00009 -0.00132 0.00035 -0.00098 2.06727 R20 2.07009 0.00019 -0.00116 0.00094 -0.00022 2.06987 R21 2.64235 0.00033 -0.00486 0.00143 -0.00342 2.63893 R22 2.64845 0.00038 -0.00063 0.00149 0.00087 2.64931 R23 2.63918 0.00026 -0.00110 0.00155 0.00045 2.63964 R24 2.04870 0.00068 -0.00587 0.00262 -0.00325 2.04545 R25 2.63621 0.00006 -0.00408 0.00089 -0.00320 2.63301 R26 2.05259 0.00071 -0.00491 0.00289 -0.00202 2.05057 R27 2.63934 0.00047 -0.00236 0.00187 -0.00050 2.63884 R28 2.05209 0.00062 -0.00469 0.00262 -0.00207 2.05001 R29 2.63397 0.00012 -0.00407 0.00104 -0.00304 2.63093 R30 2.05251 0.00061 -0.00447 0.00255 -0.00192 2.05059 R31 2.05447 0.00066 -0.00475 0.00279 -0.00196 2.05251 R32 2.64750 0.00073 -0.00046 0.00015 -0.00032 2.64718 R33 2.65329 -0.00004 -0.00181 0.00054 -0.00124 2.65205 R34 2.63609 0.00039 -0.00493 0.00218 -0.00278 2.63330 R35 2.04419 0.00142 -0.00820 0.00594 -0.00225 2.04194 R36 2.63437 0.00022 -0.00261 0.00115 -0.00148 2.63289 R37 2.05091 0.00072 -0.00508 0.00286 -0.00221 2.04870 R38 2.63878 -0.00045 -0.00119 0.00027 -0.00091 2.63787 R39 2.05213 0.00057 -0.00425 0.00245 -0.00180 2.05032 R40 2.63362 0.00105 -0.00540 0.00311 -0.00226 2.63135 R41 2.05171 0.00075 -0.00527 0.00305 -0.00222 2.04949 R42 2.05145 -0.00093 0.00664 -0.00398 0.00267 2.05412 R43 2.66356 -0.00339 0.00286 -0.00171 0.00117 2.66474 R44 2.66064 -0.00167 0.00100 -0.00112 -0.00010 2.66053 R45 2.63694 0.00145 -0.00979 0.00461 -0.00518 2.63176 R46 2.04541 -0.00014 0.00643 -0.00346 0.00297 2.04838 R47 2.63536 -0.00050 0.00342 -0.00166 0.00174 2.63710 R48 2.05271 0.00066 -0.00470 0.00269 -0.00202 2.05069 R49 2.63699 0.00009 0.00243 -0.00082 0.00160 2.63860 R50 2.05256 0.00056 -0.00466 0.00256 -0.00210 2.05046 R51 2.63360 0.00084 -0.00628 0.00261 -0.00367 2.62993 R52 2.05238 0.00066 -0.00530 0.00274 -0.00255 2.04982 R53 2.05479 -0.00114 0.01353 -0.00656 0.00697 2.06176 R54 2.65054 0.00007 -0.00913 0.00228 -0.00683 2.64371 R55 2.65130 0.00104 0.00089 0.00243 0.00335 2.65465 R56 2.63660 0.00099 -0.00297 0.00289 -0.00009 2.63651 R57 2.05053 0.00063 -0.00573 0.00163 -0.00409 2.04644 R58 2.63680 -0.00066 -0.00291 -0.00041 -0.00335 2.63344 R59 2.05208 0.00067 -0.00485 0.00278 -0.00207 2.05001 R60 2.63729 0.00052 -0.00037 0.00154 0.00115 2.63845 R61 2.05187 0.00062 -0.00465 0.00263 -0.00202 2.04985 R62 2.63568 0.00049 -0.00810 0.00190 -0.00619 2.62949 R63 2.05219 0.00073 -0.00587 0.00306 -0.00281 2.04938 R64 2.04787 -0.00045 -0.00171 -0.00137 -0.00308 2.04479 A1 1.25926 0.00043 -0.00599 0.00045 -0.00239 1.25687 A2 1.90045 0.00032 0.03404 0.00391 0.03778 1.93823 A3 1.55492 0.00024 0.00800 -0.00095 0.01008 1.56501 A4 2.44339 -0.00157 -0.06911 -0.01359 -0.08337 2.36003 A5 1.75608 0.00073 -0.05716 0.00064 -0.05432 1.70177 A6 2.70895 0.00123 0.03450 0.01402 0.04579 2.75474 A7 1.56787 -0.00066 0.00076 0.00303 0.00714 1.57501 A8 1.75830 -0.00195 0.02002 -0.02078 0.00041 1.75871 A9 1.90952 0.00150 0.02991 0.01249 0.04261 1.95213 A10 1.65468 0.00015 -0.00676 0.00483 -0.00572 1.64897 A11 1.79982 0.00012 0.00887 0.00443 0.01011 1.80992 A12 1.73094 0.00056 0.00795 0.00553 0.01529 1.74624 A13 1.90425 -0.00044 0.00309 -0.01243 -0.00939 1.89486 A14 1.95476 -0.00023 -0.00774 0.00189 -0.00704 1.94772 A15 1.92582 -0.00022 0.00337 -0.00319 0.00039 1.92621 A16 2.02842 -0.00006 -0.00034 0.00071 -0.00067 2.02775 A17 1.91111 0.00035 -0.00492 0.00603 0.00137 1.91248 A18 1.48838 -0.00111 -0.01175 -0.00912 -0.02278 1.46560 A19 2.10844 0.00017 -0.02006 0.00633 -0.01429 2.09414 A20 1.88312 0.00042 0.01057 0.00074 0.01239 1.89551 A21 2.01284 0.00094 -0.01039 -0.00161 -0.01223 2.00061 A22 1.99635 -0.00036 0.02100 -0.00444 0.01693 2.01327 A23 1.93714 -0.00022 0.00869 0.00500 0.01344 1.95059 A24 2.19165 0.00039 0.00082 0.00276 0.00333 2.19498 A25 1.94939 0.00204 -0.01585 0.01344 -0.00266 1.94672 A26 2.14209 -0.00242 0.01580 -0.01628 -0.00073 2.14136 A27 2.01881 0.00042 -0.00448 0.00213 -0.00236 2.01645 A28 1.87531 0.00067 -0.00410 0.00498 0.00075 1.87606 A29 1.89445 0.00048 -0.01709 0.01261 -0.00452 1.88992 A30 1.91227 -0.00098 0.02838 -0.01601 0.01232 1.92459 A31 1.95259 -0.00033 -0.00527 0.00192 -0.00344 1.94915 A32 1.95636 -0.00003 0.00492 -0.00514 -0.00035 1.95601 A33 1.87209 0.00018 -0.00630 0.00170 -0.00453 1.86756 A34 1.93911 0.00014 -0.00102 0.00253 0.00149 1.94060 A35 1.93803 -0.00060 0.00789 -0.00632 0.00156 1.93959 A36 1.91612 0.00037 -0.00584 0.00424 -0.00159 1.91453 A37 1.88828 0.00017 0.00064 0.00022 0.00084 1.88912 A38 1.88964 -0.00017 -0.00198 -0.00076 -0.00276 1.88689 A39 1.89126 0.00010 0.00024 0.00010 0.00035 1.89161 A40 2.13503 0.00014 0.00620 0.00137 0.00753 2.14256 A41 2.07171 0.00002 -0.00622 -0.00085 -0.00711 2.06460 A42 2.07608 -0.00015 0.00032 -0.00054 -0.00022 2.07585 A43 2.10067 0.00022 -0.00225 0.00105 -0.00120 2.09947 A44 2.08428 -0.00017 0.00013 -0.00059 -0.00050 2.08378 A45 2.09810 -0.00005 0.00228 -0.00044 0.00181 2.09990 A46 2.10137 -0.00013 0.00261 -0.00081 0.00181 2.10318 A47 2.08713 0.00009 -0.00283 0.00079 -0.00204 2.08509 A48 2.09468 0.00004 0.00021 0.00002 0.00023 2.09491 A49 2.08593 0.00003 -0.00102 0.00006 -0.00097 2.08496 A50 2.09949 -0.00008 0.00147 -0.00041 0.00107 2.10056 A51 2.09775 0.00005 -0.00045 0.00035 -0.00009 2.09766 A52 2.09588 0.00007 -0.00059 0.00050 -0.00009 2.09578 A53 2.09672 -0.00001 0.00022 -0.00013 0.00009 2.09681 A54 2.09056 -0.00006 0.00037 -0.00036 0.00001 2.09057 A55 2.10639 -0.00003 0.00092 -0.00025 0.00068 2.10706 A56 2.08397 -0.00001 -0.00027 0.00009 -0.00019 2.08377 A57 2.09283 0.00004 -0.00065 0.00016 -0.00049 2.09234 A58 2.06252 -0.00060 -0.02599 0.00082 -0.02518 2.03733 A59 2.14072 0.00164 0.01468 0.00346 0.01810 2.15883 A60 2.07905 -0.00105 0.01088 -0.00411 0.00680 2.08585 A61 2.10064 0.00048 -0.00642 0.00254 -0.00388 2.09676 A62 2.09541 -0.00040 0.00147 -0.00404 -0.00256 2.09285 A63 2.08693 -0.00008 0.00486 0.00153 0.00640 2.09333 A64 2.09832 0.00028 -0.00140 0.00081 -0.00060 2.09772 A65 2.08531 -0.00006 0.00044 0.00045 0.00089 2.08620 A66 2.09955 -0.00021 0.00096 -0.00126 -0.00030 2.09925 A67 2.09050 -0.00049 0.00478 -0.00236 0.00234 2.09284 A68 2.09676 0.00028 -0.00226 0.00137 -0.00102 2.09574 A69 2.09592 0.00021 -0.00238 0.00104 -0.00147 2.09445 A70 2.09760 0.00021 0.00040 0.00037 0.00084 2.09844 A71 2.09802 -0.00013 0.00020 -0.00113 -0.00099 2.09704 A72 2.08756 -0.00008 -0.00056 0.00075 0.00014 2.08770 A73 2.10018 0.00057 -0.00800 0.00266 -0.00546 2.09472 A74 2.10228 -0.00015 0.00358 -0.00125 0.00208 2.10436 A75 2.08073 -0.00041 0.00484 -0.00142 0.00318 2.08391 A76 2.16307 -0.00232 0.03332 -0.00322 0.02957 2.19264 A77 2.07383 0.00027 -0.03205 0.00378 -0.02847 2.04536 A78 2.04228 0.00207 -0.00387 0.00098 -0.00317 2.03910 A79 2.11630 -0.00050 -0.00014 0.00033 0.00015 2.11646 A80 2.08590 -0.00031 0.00341 -0.00162 0.00172 2.08762 A81 2.08098 0.00081 -0.00320 0.00130 -0.00195 2.07903 A82 2.10469 -0.00040 0.00263 -0.00083 0.00176 2.10645 A83 2.07799 0.00081 -0.01265 0.00603 -0.00660 2.07139 A84 2.10050 -0.00041 0.01001 -0.00521 0.00482 2.10531 A85 2.08013 -0.00001 -0.00029 -0.00044 -0.00079 2.07934 A86 2.10209 -0.00002 -0.00148 0.00053 -0.00093 2.10116 A87 2.10096 0.00003 0.00177 -0.00008 0.00171 2.10267 A88 2.09564 0.00002 -0.00485 0.00190 -0.00299 2.09265 A89 2.10284 -0.00045 0.01109 -0.00515 0.00595 2.10879 A90 2.08469 0.00044 -0.00623 0.00327 -0.00295 2.08174 A91 2.12719 -0.00118 0.00658 -0.00186 0.00462 2.13181 A92 2.09514 0.00030 -0.00370 -0.00038 -0.00415 2.09099 A93 2.06076 0.00088 -0.00300 0.00238 -0.00070 2.06006 A94 2.08972 -0.00255 0.02868 -0.00477 0.02365 2.11337 A95 2.10869 0.00373 -0.04480 0.01229 -0.03253 2.07616 A96 2.07290 -0.00113 0.01319 -0.00614 0.00699 2.07989 A97 2.10471 0.00096 -0.01257 0.00529 -0.00724 2.09747 A98 2.09450 -0.00054 0.00395 -0.00295 0.00096 2.09545 A99 2.08393 -0.00042 0.00873 -0.00237 0.00632 2.09025 A100 2.09842 -0.00016 0.00461 -0.00146 0.00314 2.10156 A101 2.08629 0.00026 -0.00548 0.00228 -0.00320 2.08309 A102 2.09846 -0.00010 0.00091 -0.00084 0.00007 2.09853 A103 2.08668 -0.00020 0.00347 -0.00163 0.00181 2.08849 A104 2.09866 0.00004 -0.00226 0.00070 -0.00155 2.09711 A105 2.09784 0.00017 -0.00121 0.00092 -0.00028 2.09756 A106 2.09999 0.00030 -0.00459 0.00187 -0.00271 2.09727 A107 2.09701 -0.00025 0.00259 -0.00175 0.00082 2.09783 A108 2.08615 -0.00004 0.00197 -0.00014 0.00181 2.08796 A109 2.10305 0.00024 -0.00393 0.00188 -0.00201 2.10104 A110 2.09846 0.00024 -0.00067 0.00054 -0.00017 2.09829 A111 2.08167 -0.00048 0.00462 -0.00240 0.00219 2.08385 D1 -0.06470 -0.00001 -0.00597 0.00874 0.00196 -0.06274 D2 1.60063 0.00083 -0.07915 0.00845 -0.07040 1.53022 D3 -2.91896 -0.00114 -0.05426 -0.01366 -0.06394 -2.98290 D4 -1.23649 -0.00080 -0.06382 -0.00887 -0.07040 -1.30688 D5 0.06046 0.00000 0.00604 -0.00826 -0.00137 0.05908 D6 2.09857 0.00045 -0.01879 -0.01455 -0.03212 2.06646 D7 -1.93128 0.00071 -0.01296 -0.00074 -0.01251 -1.94379 D8 -1.80002 -0.00018 -0.04462 -0.01225 -0.05666 -1.85669 D9 0.23809 0.00027 -0.06944 -0.01854 -0.08741 0.15069 D10 2.49143 0.00053 -0.06362 -0.00473 -0.06780 2.42363 D11 0.80256 -0.00107 -0.07093 -0.04995 -0.12213 0.68043 D12 2.84068 -0.00062 -0.09576 -0.05624 -0.15288 2.68780 D13 -1.18917 -0.00036 -0.08993 -0.04243 -0.13327 -1.32245 D14 2.56808 -0.00162 -0.07139 -0.02562 -0.09778 2.47030 D15 -1.67698 -0.00118 -0.09621 -0.03191 -0.12853 -1.80551 D16 0.57635 -0.00092 -0.09039 -0.01810 -0.10892 0.46743 D17 -0.13256 -0.00028 0.21427 0.01316 0.22981 0.09725 D18 2.96312 -0.00056 0.20341 0.01742 0.22329 -3.09678 D19 1.16954 0.00043 0.19730 0.01423 0.21155 1.38109 D20 -2.01797 0.00015 0.18645 0.01849 0.20503 -1.81294 D21 -1.75121 0.00008 0.19261 0.02068 0.21074 -1.54047 D22 1.34446 -0.00020 0.18175 0.02494 0.20422 1.54868 D23 2.80326 0.00030 0.18568 0.02037 0.20606 3.00931 D24 -0.38425 0.00002 0.17483 0.02463 0.19954 -0.18472 D25 -0.03527 -0.00020 0.03791 0.02358 0.06056 0.02530 D26 -3.07777 -0.00065 0.08019 0.00456 0.08392 -2.99385 D27 -0.73418 0.00066 0.10995 0.06166 0.17269 -0.56149 D28 2.50650 0.00021 0.15222 0.04264 0.19605 2.70255 D29 1.86815 0.00008 0.07475 0.02637 0.10111 1.96926 D30 -1.17436 -0.00038 0.11702 0.00735 0.12446 -1.04990 D31 -2.48094 0.00135 0.10709 0.03700 0.14375 -2.33719 D32 0.75974 0.00089 0.14936 0.01798 0.16710 0.92684 D33 -0.78695 -0.00003 -0.11453 -0.01957 -0.13636 -0.92331 D34 2.18770 0.00020 -0.13564 -0.01058 -0.14834 2.03936 D35 -1.85674 -0.00090 -0.15733 -0.03338 -0.18828 -2.04502 D36 1.11791 -0.00067 -0.17844 -0.02439 -0.20026 0.91765 D37 2.66011 -0.00154 -0.09946 -0.03599 -0.13562 2.52449 D38 -0.64842 -0.00131 -0.12058 -0.02699 -0.14760 -0.79603 D39 0.85933 0.00025 -0.12321 -0.01763 -0.14110 0.71823 D40 -2.44920 0.00048 -0.14432 -0.00863 -0.15309 -2.60229 D41 0.08607 0.00005 0.00940 -0.01114 -0.00057 0.08550 D42 -1.92766 0.00019 0.00099 -0.00586 -0.00473 -1.93239 D43 2.23679 0.00020 0.01019 -0.00618 0.00439 2.24118 D44 -0.06872 0.00002 -0.00617 0.00956 0.00247 -0.06625 D45 -2.19742 0.00021 0.02504 0.00738 0.03163 -2.16578 D46 1.80789 -0.00004 0.00152 0.00602 0.00657 1.81446 D47 1.92835 -0.00029 0.00220 -0.00282 -0.00054 1.92781 D48 -0.20034 -0.00010 0.03341 -0.00500 0.02862 -0.17172 D49 -2.47822 -0.00034 0.00989 -0.00636 0.00356 -2.47466 D50 -2.16604 -0.00004 -0.00191 0.00326 0.00113 -2.16491 D51 1.98845 0.00015 0.02930 0.00109 0.03029 2.01874 D52 -0.28943 -0.00010 0.00578 -0.00028 0.00523 -0.28420 D53 -0.32069 -0.00041 0.13003 -0.01121 0.11840 -0.20229 D54 2.85018 -0.00044 0.11999 -0.01060 0.10897 2.95915 D55 1.65149 0.00011 0.13460 -0.00228 0.13269 1.78418 D56 -1.46083 0.00007 0.12457 -0.00168 0.12326 -1.33757 D57 -2.43547 0.00006 0.13470 -0.00089 0.13386 -2.30160 D58 0.73540 0.00003 0.12466 -0.00028 0.12443 0.85984 D59 -1.44528 0.00035 0.05039 0.01852 0.06939 -1.37590 D60 1.68437 0.00040 0.05332 0.01091 0.06473 1.74910 D61 0.30258 -0.00036 0.01504 0.00924 0.02384 0.32642 D62 -2.85095 -0.00030 0.01797 0.00162 0.01918 -2.83177 D63 2.60861 -0.00021 0.04418 0.00618 0.05027 2.65889 D64 -0.54492 -0.00016 0.04711 -0.00144 0.04562 -0.49930 D65 -3.12690 -0.00006 -0.00143 -0.00096 -0.00236 -3.12926 D66 0.00315 0.00002 0.00140 -0.00818 -0.00681 -0.00366 D67 -3.07047 -0.00026 0.02086 -0.01253 0.00836 -3.06211 D68 -0.95590 0.00000 0.00215 -0.00015 0.00211 -0.95379 D69 1.08323 -0.00006 0.00093 0.00015 0.00093 1.08416 D70 -1.08447 0.00067 -0.06758 0.02787 -0.03970 -1.12418 D71 1.01800 0.00058 -0.06217 0.02559 -0.03657 0.98143 D72 3.10902 0.00056 -0.06064 0.02446 -0.03618 3.07284 D73 3.12107 -0.00014 -0.04079 0.00816 -0.03265 3.08842 D74 -1.05964 -0.00024 -0.03539 0.00588 -0.02952 -1.08915 D75 1.03138 -0.00026 -0.03385 0.00475 -0.02912 1.00226 D76 1.01733 -0.00012 -0.03240 0.00824 -0.02416 0.99317 D77 3.11980 -0.00022 -0.02699 0.00596 -0.02102 3.09878 D78 -1.07236 -0.00024 -0.02546 0.00483 -0.02063 -1.09300 D79 -3.10258 -0.00010 -0.00659 -0.00133 -0.00800 -3.11059 D80 0.05691 -0.00014 -0.01463 -0.00248 -0.01717 0.03975 D81 0.00966 -0.00006 0.00332 -0.00194 0.00137 0.01104 D82 -3.11403 -0.00011 -0.00472 -0.00309 -0.00779 -3.12181 D83 3.10053 0.00009 0.00796 0.00124 0.00913 3.10966 D84 -0.04101 0.00007 0.00684 0.00014 0.00691 -0.03410 D85 -0.01279 0.00006 -0.00188 0.00180 -0.00007 -0.01286 D86 3.12885 0.00004 -0.00300 0.00069 -0.00229 3.12657 D87 -0.00100 0.00004 -0.00398 0.00151 -0.00249 -0.00349 D88 -3.13738 0.00001 -0.00203 -0.00000 -0.00204 -3.13942 D89 3.12254 0.00008 0.00409 0.00267 0.00673 3.12928 D90 -0.01383 0.00005 0.00604 0.00116 0.00719 -0.00665 D91 -0.00471 -0.00001 0.00311 -0.00088 0.00224 -0.00247 D92 -3.13979 -0.00001 0.00196 -0.00108 0.00089 -3.13890 D93 3.13165 0.00002 0.00115 0.00064 0.00178 3.13343 D94 -0.00344 0.00002 0.00000 0.00043 0.00043 -0.00301 D95 0.00162 0.00001 -0.00166 0.00072 -0.00093 0.00069 D96 -3.13237 -0.00002 -0.00146 0.00001 -0.00145 -3.13382 D97 3.13671 0.00001 -0.00051 0.00092 0.00043 3.13713 D98 0.00272 -0.00002 -0.00030 0.00021 -0.00010 0.00262 D99 0.00721 -0.00003 0.00105 -0.00120 -0.00016 0.00706 D100 -3.13443 -0.00001 0.00218 -0.00008 0.00207 -3.13236 D101 3.14123 -0.00001 0.00085 -0.00048 0.00037 3.14159 D102 -0.00042 0.00001 0.00198 0.00063 0.00259 0.00217 D103 3.10583 -0.00004 -0.02152 0.01181 -0.00956 3.09627 D104 -0.01399 -0.00030 -0.01745 0.00981 -0.00754 -0.02153 D105 0.00849 0.00015 -0.01118 0.00750 -0.00368 0.00481 D106 -3.11133 -0.00010 -0.00711 0.00551 -0.00165 -3.11299 D107 -3.10758 0.00017 0.02116 -0.01094 0.01044 -3.09714 D108 0.03355 0.00000 0.05224 -0.02023 0.03218 0.06573 D109 -0.01232 -0.00010 0.00950 -0.00651 0.00295 -0.00936 D110 3.12881 -0.00027 0.04058 -0.01581 0.02469 -3.12969 D111 0.00244 -0.00013 0.00165 -0.00257 -0.00091 0.00152 D112 3.13895 -0.00007 -0.00026 -0.00150 -0.00179 3.13716 D113 3.12236 0.00012 -0.00244 -0.00065 -0.00305 3.11931 D114 -0.02431 0.00018 -0.00435 0.00042 -0.00392 -0.02823 D115 -0.00963 0.00005 0.00979 -0.00346 0.00629 -0.00334 D116 3.12677 0.00029 -0.01408 0.00628 -0.00783 3.11894 D117 3.13709 -0.00001 0.01172 -0.00454 0.00716 -3.13893 D118 -0.00970 0.00023 -0.01216 0.00520 -0.00696 -0.01665 D119 0.00579 0.00000 -0.01148 0.00446 -0.00704 -0.00125 D120 -3.13531 0.00017 -0.02149 0.00961 -0.01185 3.13602 D121 -3.13061 -0.00024 0.01239 -0.00528 0.00707 -3.12354 D122 0.01148 -0.00007 0.00237 -0.00013 0.00225 0.01373 D123 0.00524 0.00003 0.00173 0.00058 0.00237 0.00761 D124 -3.13589 0.00019 -0.02894 0.00976 -0.01911 3.12818 D125 -3.13684 -0.00013 0.01169 -0.00454 0.00716 -3.12968 D126 0.00521 0.00003 -0.01898 0.00464 -0.01432 -0.00911 D127 -3.06301 -0.00028 0.01876 -0.01339 0.00650 -3.05651 D128 0.08124 -0.00033 0.03365 -0.01748 0.01710 0.09834 D129 -0.01886 0.00008 -0.02367 0.00547 -0.01811 -0.03697 D130 3.12540 0.00003 -0.00878 0.00138 -0.00751 3.11789 D131 3.06214 0.00005 -0.01015 0.00993 0.00117 3.06331 D132 -0.09509 0.00020 -0.03298 0.02050 -0.01136 -0.10645 D133 0.01281 -0.00013 0.02809 -0.00752 0.02039 0.03320 D134 3.13876 0.00001 0.00525 0.00304 0.00787 -3.13656 D135 0.01277 -0.00001 0.01178 -0.00209 0.00992 0.02270 D136 -3.13199 -0.00005 0.00830 -0.00286 0.00545 -3.12653 D137 -3.13148 0.00004 -0.00312 0.00198 -0.00062 -3.13209 D138 0.00695 -0.00000 -0.00660 0.00121 -0.00509 0.00186 D139 0.00022 -0.00005 -0.00315 0.00043 -0.00286 -0.00264 D140 -3.13898 -0.00013 0.00306 -0.00286 0.00003 -3.13895 D141 -3.13817 -0.00001 0.00036 0.00119 0.00172 -3.13645 D142 0.00582 -0.00009 0.00657 -0.00210 0.00461 0.01043 D143 -0.00627 0.00001 0.00743 -0.00240 0.00488 -0.00139 D144 -3.14056 -0.00008 0.00677 -0.00424 0.00261 -3.13795 D145 3.13293 0.00009 0.00124 0.00089 0.00198 3.13491 D146 -0.00136 0.00001 0.00057 -0.00095 -0.00028 -0.00164 D147 -0.00048 0.00010 -0.02055 0.00615 -0.01420 -0.01468 D148 -3.12673 -0.00004 0.00185 -0.00420 -0.00186 -3.12859 D149 3.13389 0.00018 -0.01981 0.00793 -0.01193 3.12195 D150 0.00764 0.00004 0.00259 -0.00241 0.00041 0.00805 D151 2.99081 0.00079 -0.02846 0.01319 -0.01595 2.97486 D152 -0.16126 0.00058 -0.02027 0.01034 -0.01052 -0.17177 D153 0.01274 0.00010 -0.00289 0.00262 -0.00018 0.01257 D154 -3.13933 -0.00011 0.00530 -0.00023 0.00526 -3.13407 D155 -3.01237 -0.00024 0.02464 -0.01453 0.00952 -3.00285 D156 0.13392 -0.00067 0.02254 -0.01996 0.00213 0.13605 D157 -0.03614 -0.00016 0.00494 -0.00552 -0.00057 -0.03670 D158 3.11015 -0.00058 0.00285 -0.01095 -0.00795 3.10219 D159 0.01247 0.00002 -0.00208 0.00163 -0.00058 0.01189 D160 -3.13563 -0.00007 0.00243 -0.00030 0.00211 -3.13352 D161 -3.11871 0.00023 -0.01017 0.00447 -0.00596 -3.12467 D162 0.01638 0.00014 -0.00566 0.00253 -0.00328 0.01310 D163 -0.01450 -0.00009 0.00502 -0.00304 0.00203 -0.01247 D164 3.13051 0.00001 0.00621 -0.00092 0.00536 3.13588 D165 3.13365 0.00000 0.00052 -0.00110 -0.00067 3.13298 D166 -0.00452 0.00011 0.00171 0.00102 0.00267 -0.00186 D167 -0.00888 0.00003 -0.00304 0.00016 -0.00280 -0.01167 D168 3.14142 0.00019 0.00257 0.00267 0.00521 -3.13655 D169 3.12930 -0.00008 -0.00423 -0.00196 -0.00613 3.12316 D170 -0.00359 0.00009 0.00138 0.00055 0.00188 -0.00171 D171 0.03453 0.00012 -0.00230 0.00429 0.00190 0.03643 D172 -3.11171 0.00054 -0.00025 0.00967 0.00922 -3.10249 D173 -3.11571 -0.00005 -0.00788 0.00179 -0.00607 -3.12179 D174 0.02123 0.00037 -0.00582 0.00717 0.00125 0.02248 Item Value Threshold Converged? Maximum Force 0.003732 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.870086 0.001800 NO RMS Displacement 0.201639 0.001200 NO Predicted change in Energy=-9.394630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.655065 -0.283991 -0.128963 2 8 0 0.260944 -1.251132 -1.176952 3 6 0 1.579475 -0.623584 -1.163007 4 6 0 1.352762 0.444693 -0.113224 5 6 0 1.642577 1.824096 -0.564446 6 8 0 1.720124 2.193294 -1.724697 7 8 0 1.799480 2.673068 0.490315 8 6 0 2.069282 4.043097 0.148261 9 6 0 2.322485 4.795137 1.442495 10 1 0 1.427224 4.812185 2.071719 11 1 0 3.133841 4.334739 2.013870 12 1 0 2.601518 5.830532 1.219252 13 1 0 2.942094 4.066849 -0.510119 14 1 0 1.231922 4.465019 -0.415255 15 1 0 1.788766 0.239426 0.861811 16 1 0 1.756900 -0.166767 -2.137059 17 6 0 2.669053 -1.626325 -0.868512 18 6 0 2.403037 -2.919404 -0.413231 19 6 0 3.452785 -3.793507 -0.121467 20 6 0 4.776073 -3.388909 -0.284498 21 6 0 5.048032 -2.099413 -0.746252 22 6 0 4.002390 -1.228181 -1.039322 23 1 0 4.217433 -0.228847 -1.406463 24 1 0 6.074384 -1.775241 -0.884121 25 1 0 5.589419 -4.070599 -0.059552 26 1 0 3.230759 -4.795995 0.229526 27 1 0 1.376038 -3.240668 -0.296347 28 6 0 -1.412252 1.121107 -1.024278 29 6 0 -1.248285 1.143793 -2.415291 30 6 0 -1.841199 2.151617 -3.173274 31 6 0 -2.598261 3.142445 -2.551734 32 6 0 -2.766685 3.123384 -1.166160 33 6 0 -2.181848 2.116481 -0.402594 34 1 0 -2.311305 2.121799 0.676650 35 1 0 -3.350902 3.895633 -0.677738 36 1 0 -3.041594 3.938123 -3.141262 37 1 0 -1.704472 2.162056 -4.248691 38 1 0 -0.679197 0.365750 -2.903525 39 6 0 -2.074622 -1.563845 -0.206542 40 6 0 -2.048725 -2.776757 -0.925294 41 6 0 -3.172109 -3.596433 -1.000554 42 6 0 -4.368076 -3.223982 -0.385460 43 6 0 -4.426187 -2.016115 0.312605 44 6 0 -3.298808 -1.203640 0.388255 45 1 0 -3.374683 -0.272529 0.951845 46 1 0 -5.340705 -1.701447 0.803784 47 1 0 -5.239635 -3.867541 -0.445150 48 1 0 -3.101322 -4.527614 -1.553279 49 1 0 -1.135445 -3.086771 -1.420042 50 6 0 -0.757568 -0.064603 1.722365 51 6 0 -0.951747 -1.160503 2.569997 52 6 0 -0.827609 -1.009306 3.951395 53 6 0 -0.523634 0.234986 4.500337 54 6 0 -0.327997 1.332099 3.659229 55 6 0 -0.422304 1.180749 2.279238 56 1 0 -0.232511 2.031026 1.637477 57 1 0 -0.086466 2.303368 4.076849 58 1 0 -0.433318 0.348982 5.575278 59 1 0 -0.973597 -1.869729 4.595746 60 1 0 -1.203748 -2.128788 2.155686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322043 0.1209357 0.0966356 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3612.4160001407 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.52D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995709 -0.037221 -0.018447 0.082696 Ang= -10.62 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33974031 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000263964 0.007639109 0.007040548 2 8 -0.000099231 0.001416458 -0.003117568 3 6 -0.003694509 0.004306275 -0.002294448 4 6 -0.002183972 -0.004503590 0.001947440 5 6 -0.001767915 0.001641703 0.001223005 6 8 0.001472344 0.000221641 -0.001774425 7 8 -0.001906451 -0.002013641 -0.000492287 8 6 0.004908315 0.000396467 0.000027169 9 6 -0.000233064 -0.001482259 -0.000778607 10 1 -0.000466521 0.000442863 -0.000388129 11 1 0.000272291 0.000102490 0.000676506 12 1 0.000170359 -0.000013747 -0.000465215 13 1 0.001192686 -0.000813942 0.000033544 14 1 -0.002060799 0.000307589 -0.000042337 15 1 0.000666855 0.001109293 0.000887482 16 1 -0.000691057 -0.002881519 0.000113229 17 6 0.000981307 0.000557040 0.000600466 18 6 0.001336972 0.000325971 0.000191295 19 6 -0.000481105 -0.000214064 0.000077436 20 6 -0.000170815 -0.000196577 -0.000414270 21 6 -0.000379013 -0.000287507 0.000105237 22 6 -0.000291938 0.000328560 0.000439640 23 1 0.000772497 -0.000936309 -0.000615993 24 1 0.001306719 -0.000118662 0.000281221 25 1 0.000484835 0.001010642 0.000810729 26 1 -0.000734654 0.001171393 0.000595118 27 1 -0.001551786 0.000323527 -0.000491593 28 6 -0.004665741 0.001169339 -0.000156643 29 6 -0.002150037 -0.001140826 -0.003070204 30 6 0.000303989 0.000756240 -0.000028643 31 6 0.001058004 -0.000236750 -0.001329974 32 6 0.000536520 -0.001781791 0.000693623 33 6 0.001964221 0.002389227 0.000540728 34 1 -0.001444195 -0.001065173 0.001248778 35 1 -0.000485202 -0.000260279 -0.001520499 36 1 -0.000985093 -0.001088032 -0.000330923 37 1 0.000049236 -0.001304495 0.000913750 38 1 0.001054575 0.000427369 0.002818721 39 6 -0.004737957 -0.010477699 0.000670292 40 6 0.009498607 0.001073392 -0.003402964 41 6 -0.002866782 0.000099076 -0.000905021 42 6 0.001653214 0.000459526 0.000337664 43 6 -0.000183513 0.000260952 0.002361629 44 6 0.005054469 0.001427845 -0.003657009 45 1 -0.000689187 -0.000449865 0.002786741 46 1 -0.001854248 -0.000189125 -0.000551491 47 1 -0.001308736 -0.000101808 0.000149667 48 1 -0.001825798 0.000319230 0.000824195 49 1 0.000498729 -0.000722654 -0.000768630 50 6 0.006241869 -0.003059431 0.001845536 51 6 0.000258666 -0.001171635 -0.000643857 52 6 -0.000282886 0.001107409 -0.000944059 53 6 -0.000789114 0.000433551 0.000656568 54 6 -0.000775169 -0.000248358 -0.000362767 55 6 -0.002835416 0.002112089 -0.002067713 56 1 0.002182322 0.000518804 0.000824395 57 1 0.000907326 -0.000190345 -0.001413255 58 1 0.000328286 0.001061006 -0.000827450 59 1 -0.000351735 0.001439168 -0.000040103 60 1 -0.000475537 0.000594839 0.001173723 ------------------------------------------------------------------- Cartesian Forces: Max 0.010477699 RMS 0.002039208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007907932 RMS 0.001324442 Search for a local minimum. Step number 12 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -5.77D-04 DEPred=-9.39D-04 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 9.96D-01 DXNew= 3.2574D+00 2.9882D+00 Trust test= 6.14D-01 RLast= 9.96D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00307 0.00446 0.00577 0.00687 Eigenvalues --- 0.00722 0.01028 0.01083 0.01504 0.01574 Eigenvalues --- 0.01824 0.01959 0.02139 0.02211 0.02473 Eigenvalues --- 0.02637 0.02818 0.02828 0.02836 0.02839 Eigenvalues --- 0.02844 0.02848 0.02850 0.02850 0.02851 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02860 Eigenvalues --- 0.02860 0.02861 0.02862 0.02862 0.02862 Eigenvalues --- 0.02863 0.02864 0.02865 0.02865 0.02879 Eigenvalues --- 0.02911 0.03138 0.03352 0.04166 0.04689 Eigenvalues --- 0.04793 0.05410 0.05468 0.05580 0.05597 Eigenvalues --- 0.05649 0.06201 0.06576 0.08108 0.08393 Eigenvalues --- 0.10390 0.11343 0.13574 0.13702 0.14494 Eigenvalues --- 0.15309 0.15834 0.15990 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16030 Eigenvalues --- 0.16039 0.16068 0.16098 0.16451 0.17632 Eigenvalues --- 0.19904 0.21902 0.21952 0.21999 0.22000 Eigenvalues --- 0.22001 0.22006 0.22012 0.22025 0.22072 Eigenvalues --- 0.22439 0.22924 0.23223 0.23474 0.23527 Eigenvalues --- 0.23716 0.24081 0.24304 0.25001 0.25018 Eigenvalues --- 0.25268 0.26123 0.26999 0.28040 0.28969 Eigenvalues --- 0.29716 0.30082 0.31262 0.31817 0.31850 Eigenvalues --- 0.32042 0.32149 0.32212 0.32239 0.32287 Eigenvalues --- 0.32461 0.32962 0.33243 0.33248 0.33255 Eigenvalues --- 0.33260 0.33262 0.33264 0.33269 0.33273 Eigenvalues --- 0.33285 0.33296 0.33310 0.33342 0.33406 Eigenvalues --- 0.33467 0.33593 0.33652 0.33659 0.34960 Eigenvalues --- 0.38139 0.42766 0.46924 0.50424 0.50453 Eigenvalues --- 0.50548 0.50574 0.50673 0.50727 0.50848 Eigenvalues --- 0.52193 0.53174 0.55781 0.56275 0.56533 Eigenvalues --- 0.56595 0.56634 0.56683 0.56717 0.56749 Eigenvalues --- 0.56788 0.56806 0.56818 0.56835 0.56869 Eigenvalues --- 0.56896 0.57122 0.73479 0.99906 RFO step: Lambda=-1.27892995D-03 EMin= 1.28384032D-03 Quartic linear search produced a step of -0.20690. Iteration 1 RMS(Cart)= 0.03856491 RMS(Int)= 0.00025592 Iteration 2 RMS(Cart)= 0.00064086 RMS(Int)= 0.00006275 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20291 -0.00417 0.00603 -0.01287 -0.00668 3.19623 R2 4.03650 -0.00091 -0.01706 0.02189 0.00503 4.04153 R3 3.45837 0.00245 0.00307 -0.00120 0.00187 3.46024 R4 3.61486 -0.00526 -0.00171 -0.00248 -0.00419 3.61067 R5 3.52830 0.00348 0.00501 -0.00051 0.00449 3.53279 R6 2.75961 -0.00211 -0.00365 0.00013 -0.00374 2.75587 R7 2.86258 -0.00002 0.00095 -0.00325 -0.00255 2.86003 R8 2.06053 0.00251 0.00092 0.00140 0.00233 2.06285 R9 2.85305 0.00281 0.00071 0.00195 0.00267 2.85571 R10 2.79676 0.00253 0.00258 -0.00201 0.00058 2.79734 R11 2.05531 0.00101 0.00090 -0.00016 0.00075 2.05606 R12 2.30555 -0.00074 -0.00015 0.00014 -0.00001 2.30553 R13 2.57578 0.00119 -0.00172 0.00296 0.00124 2.57703 R14 2.71672 0.00326 0.00165 0.00052 0.00216 2.71889 R15 2.86885 0.00025 -0.00023 0.00042 0.00018 2.86903 R16 2.06649 0.00110 0.00013 0.00056 0.00069 2.06718 R17 2.06728 0.00094 0.00032 0.00039 0.00070 2.06798 R18 2.06811 0.00071 0.00005 0.00041 0.00046 2.06857 R19 2.06727 0.00041 0.00020 0.00028 0.00048 2.06775 R20 2.06987 0.00032 0.00005 0.00010 0.00015 2.07002 R21 2.63893 0.00141 0.00071 -0.00021 0.00049 2.63942 R22 2.64931 0.00090 -0.00018 0.00057 0.00039 2.64971 R23 2.63964 0.00075 -0.00009 0.00019 0.00010 2.63974 R24 2.04545 0.00164 0.00067 0.00074 0.00141 2.04686 R25 2.63301 0.00093 0.00066 -0.00048 0.00018 2.63319 R26 2.05057 0.00150 0.00042 0.00072 0.00114 2.05171 R27 2.63884 0.00130 0.00010 0.00036 0.00046 2.63930 R28 2.05001 0.00138 0.00043 0.00060 0.00103 2.05104 R29 2.63093 0.00106 0.00063 -0.00036 0.00027 2.63120 R30 2.05059 0.00134 0.00040 0.00062 0.00102 2.05161 R31 2.05251 0.00135 0.00040 0.00050 0.00090 2.05341 R32 2.64718 0.00142 0.00007 0.00097 0.00104 2.64822 R33 2.65205 -0.00028 0.00026 -0.00112 -0.00086 2.65118 R34 2.63330 0.00143 0.00058 -0.00025 0.00033 2.63363 R35 2.04194 0.00296 0.00047 0.00217 0.00264 2.04457 R36 2.63289 0.00121 0.00031 0.00026 0.00056 2.63346 R37 2.04870 0.00159 0.00046 0.00086 0.00132 2.05001 R38 2.63787 -0.00010 0.00019 -0.00046 -0.00028 2.63760 R39 2.05032 0.00123 0.00037 0.00050 0.00088 2.05120 R40 2.63135 0.00270 0.00047 0.00078 0.00124 2.63260 R41 2.04949 0.00160 0.00046 0.00078 0.00124 2.05072 R42 2.05412 -0.00159 -0.00055 -0.00049 -0.00104 2.05308 R43 2.66474 -0.00540 -0.00024 -0.00346 -0.00369 2.66104 R44 2.66053 -0.00170 0.00002 -0.00146 -0.00144 2.65910 R45 2.63176 0.00411 0.00107 0.00105 0.00212 2.63388 R46 2.04838 -0.00030 -0.00061 0.00006 -0.00055 2.04783 R47 2.63710 -0.00108 -0.00036 -0.00026 -0.00063 2.63647 R48 2.05069 0.00144 0.00042 0.00070 0.00112 2.05181 R49 2.63860 -0.00017 -0.00033 0.00034 -0.00000 2.63860 R50 2.05046 0.00129 0.00043 0.00051 0.00094 2.05140 R51 2.62993 0.00256 0.00076 0.00035 0.00111 2.63104 R52 2.04982 0.00154 0.00053 0.00069 0.00122 2.05104 R53 2.06176 -0.00280 -0.00144 -0.00019 -0.00163 2.06012 R54 2.64371 0.00236 0.00141 -0.00046 0.00097 2.64468 R55 2.65465 0.00165 -0.00069 0.00152 0.00084 2.65550 R56 2.63651 0.00229 0.00002 0.00110 0.00112 2.63763 R57 2.04644 0.00129 0.00085 0.00021 0.00106 2.04750 R58 2.63344 -0.00037 0.00069 -0.00126 -0.00058 2.63286 R59 2.05001 0.00144 0.00043 0.00064 0.00107 2.05108 R60 2.63845 0.00122 -0.00024 0.00099 0.00073 2.63918 R61 2.04985 0.00138 0.00042 0.00063 0.00105 2.05090 R62 2.62949 0.00205 0.00128 -0.00063 0.00065 2.63014 R63 2.04938 0.00168 0.00058 0.00073 0.00131 2.05069 R64 2.04479 0.00040 0.00064 0.00031 0.00095 2.04574 A1 1.25687 0.00062 0.00050 -0.00237 -0.00212 1.25475 A2 1.93823 0.00125 -0.00782 0.01611 0.00828 1.94651 A3 1.56501 -0.00013 -0.00209 0.00452 0.00230 1.56731 A4 2.36003 -0.00164 0.01725 -0.02683 -0.00953 2.35050 A5 1.70177 0.00219 0.01124 -0.01547 -0.00440 1.69737 A6 2.75474 0.00111 -0.00947 0.02051 0.01115 2.76589 A7 1.57501 -0.00103 -0.00148 0.00771 0.00579 1.58080 A8 1.75871 -0.00338 -0.00009 -0.01246 -0.01262 1.74609 A9 1.95213 0.00088 -0.00882 0.01085 0.00201 1.95414 A10 1.64897 0.00096 0.00118 0.00291 0.00432 1.65328 A11 1.80992 0.00038 -0.00209 0.00592 0.00410 1.81403 A12 1.74624 0.00046 -0.00316 0.00294 -0.00039 1.74585 A13 1.89486 -0.00081 0.00194 -0.00654 -0.00460 1.89026 A14 1.94772 -0.00012 0.00146 -0.00100 0.00057 1.94829 A15 1.92621 -0.00022 -0.00008 -0.00053 -0.00063 1.92558 A16 2.02775 -0.00002 0.00014 0.00257 0.00278 2.03053 A17 1.91248 0.00059 -0.00028 0.00182 0.00152 1.91400 A18 1.46560 -0.00146 0.00471 -0.00629 -0.00143 1.46417 A19 2.09414 0.00004 0.00296 -0.00749 -0.00444 2.08970 A20 1.89551 0.00067 -0.00256 0.00455 0.00189 1.89740 A21 2.00061 0.00151 0.00253 0.00042 0.00300 2.00360 A22 2.01327 -0.00082 -0.00350 0.00070 -0.00284 2.01044 A23 1.95059 -0.00023 -0.00278 0.00518 0.00241 1.95300 A24 2.19498 0.00049 -0.00069 0.00072 0.00002 2.19500 A25 1.94672 0.00403 0.00055 0.00222 0.00277 1.94950 A26 2.14136 -0.00452 0.00015 -0.00301 -0.00286 2.13850 A27 2.01645 0.00093 0.00049 0.00043 0.00092 2.01737 A28 1.87606 0.00121 -0.00015 0.00046 0.00030 1.87636 A29 1.88992 0.00093 0.00094 0.00279 0.00372 1.89365 A30 1.92459 -0.00206 -0.00255 -0.00394 -0.00649 1.91810 A31 1.94915 -0.00056 0.00071 0.00032 0.00103 1.95017 A32 1.95601 0.00000 0.00007 -0.00015 -0.00008 1.95593 A33 1.86756 0.00044 0.00094 0.00054 0.00149 1.86905 A34 1.94060 0.00014 -0.00031 0.00001 -0.00030 1.94030 A35 1.93959 -0.00096 -0.00032 -0.00108 -0.00140 1.93819 A36 1.91453 0.00066 0.00033 0.00053 0.00085 1.91538 A37 1.88912 0.00029 -0.00017 0.00051 0.00034 1.88946 A38 1.88689 -0.00020 0.00057 -0.00006 0.00051 1.88740 A39 1.89161 0.00008 -0.00007 0.00012 0.00005 1.89166 A40 2.14256 -0.00042 -0.00156 0.00090 -0.00066 2.14191 A41 2.06460 0.00072 0.00147 -0.00024 0.00123 2.06583 A42 2.07585 -0.00030 0.00005 -0.00057 -0.00052 2.07533 A43 2.09947 0.00055 0.00025 0.00056 0.00081 2.10028 A44 2.08378 -0.00017 0.00010 -0.00012 -0.00002 2.08377 A45 2.09990 -0.00038 -0.00037 -0.00042 -0.00079 2.09911 A46 2.10318 -0.00040 -0.00037 -0.00019 -0.00057 2.10261 A47 2.08509 0.00031 0.00042 -0.00003 0.00039 2.08548 A48 2.09491 0.00009 -0.00005 0.00023 0.00018 2.09509 A49 2.08496 0.00010 0.00020 -0.00005 0.00015 2.08511 A50 2.10056 -0.00018 -0.00022 -0.00012 -0.00034 2.10022 A51 2.09766 0.00008 0.00002 0.00017 0.00019 2.09785 A52 2.09578 0.00013 0.00002 0.00014 0.00016 2.09594 A53 2.09681 -0.00004 -0.00002 -0.00001 -0.00003 2.09678 A54 2.09057 -0.00009 -0.00000 -0.00012 -0.00012 2.09045 A55 2.10706 -0.00008 -0.00014 0.00011 -0.00003 2.10704 A56 2.08377 0.00004 0.00004 -0.00006 -0.00002 2.08375 A57 2.09234 0.00004 0.00010 -0.00005 0.00005 2.09239 A58 2.03733 0.00199 0.00521 -0.00282 0.00237 2.03971 A59 2.15883 -0.00036 -0.00375 0.00317 -0.00059 2.15824 A60 2.08585 -0.00162 -0.00141 -0.00001 -0.00142 2.08443 A61 2.09676 0.00091 0.00080 0.00003 0.00083 2.09759 A62 2.09285 -0.00045 0.00053 -0.00025 0.00027 2.09311 A63 2.09333 -0.00045 -0.00132 0.00041 -0.00094 2.09240 A64 2.09772 0.00031 0.00012 0.00025 0.00038 2.09810 A65 2.08620 -0.00002 -0.00018 0.00018 -0.00000 2.08619 A66 2.09925 -0.00030 0.00006 -0.00043 -0.00037 2.09888 A67 2.09284 -0.00092 -0.00048 -0.00070 -0.00118 2.09166 A68 2.09574 0.00050 0.00021 0.00045 0.00067 2.09641 A69 2.09445 0.00043 0.00030 0.00026 0.00057 2.09502 A70 2.09844 0.00025 -0.00017 0.00082 0.00064 2.09908 A71 2.09704 -0.00015 0.00020 -0.00021 -0.00000 2.09704 A72 2.08770 -0.00010 -0.00003 -0.00060 -0.00063 2.08707 A73 2.09472 0.00107 0.00113 -0.00037 0.00077 2.09549 A74 2.10436 -0.00055 -0.00043 0.00003 -0.00039 2.10397 A75 2.08391 -0.00051 -0.00066 0.00035 -0.00029 2.08362 A76 2.19264 -0.00684 -0.00612 0.00256 -0.00360 2.18904 A77 2.04536 0.00368 0.00589 -0.00495 0.00089 2.04625 A78 2.03910 0.00323 0.00066 0.00381 0.00445 2.04356 A79 2.11646 -0.00074 -0.00003 -0.00173 -0.00175 2.11471 A80 2.08762 -0.00060 -0.00036 0.00045 0.00009 2.08772 A81 2.07903 0.00134 0.00040 0.00129 0.00169 2.08072 A82 2.10645 -0.00079 -0.00036 -0.00027 -0.00063 2.10582 A83 2.07139 0.00186 0.00137 0.00166 0.00303 2.07442 A84 2.10531 -0.00107 -0.00100 -0.00140 -0.00239 2.10292 A85 2.07934 0.00021 0.00016 0.00060 0.00076 2.08010 A86 2.10116 -0.00006 0.00019 -0.00050 -0.00031 2.10085 A87 2.10267 -0.00015 -0.00035 -0.00010 -0.00045 2.10222 A88 2.09265 0.00030 0.00062 -0.00023 0.00039 2.09303 A89 2.10879 -0.00129 -0.00123 -0.00106 -0.00229 2.10650 A90 2.08174 0.00099 0.00061 0.00130 0.00191 2.08365 A91 2.13181 -0.00220 -0.00096 -0.00206 -0.00300 2.12881 A92 2.09099 0.00071 0.00086 -0.00048 0.00038 2.09137 A93 2.06006 0.00150 0.00015 0.00255 0.00269 2.06275 A94 2.11337 -0.00462 -0.00489 -0.00020 -0.00522 2.10815 A95 2.07616 0.00791 0.00673 0.00558 0.01221 2.08837 A96 2.07989 -0.00312 -0.00145 -0.00177 -0.00328 2.07662 A97 2.09747 0.00231 0.00150 0.00113 0.00266 2.10013 A98 2.09545 -0.00088 -0.00020 -0.00013 -0.00035 2.09511 A99 2.09025 -0.00143 -0.00131 -0.00100 -0.00233 2.08792 A100 2.10156 -0.00048 -0.00065 -0.00010 -0.00075 2.10081 A101 2.08309 0.00060 0.00066 0.00020 0.00086 2.08395 A102 2.09853 -0.00013 -0.00001 -0.00010 -0.00012 2.09841 A103 2.08849 -0.00046 -0.00037 -0.00015 -0.00054 2.08795 A104 2.09711 0.00020 0.00032 -0.00014 0.00019 2.09730 A105 2.09756 0.00026 0.00006 0.00028 0.00034 2.09790 A106 2.09727 0.00061 0.00056 -0.00016 0.00040 2.09768 A107 2.09783 -0.00045 -0.00017 -0.00020 -0.00037 2.09746 A108 2.08796 -0.00016 -0.00037 0.00029 -0.00008 2.08788 A109 2.10104 0.00113 0.00042 0.00099 0.00143 2.10247 A110 2.09829 -0.00002 0.00004 0.00052 0.00053 2.09882 A111 2.08385 -0.00111 -0.00045 -0.00153 -0.00201 2.08185 D1 -0.06274 -0.00002 -0.00041 0.00144 0.00109 -0.06164 D2 1.53022 0.00227 0.01457 -0.02184 -0.00728 1.52294 D3 -2.98290 -0.00131 0.01323 -0.03230 -0.01936 -3.00226 D4 -1.30688 -0.00025 0.01456 -0.02629 -0.01193 -1.31881 D5 0.05908 -0.00003 0.00028 -0.00133 -0.00111 0.05798 D6 2.06646 0.00088 0.00665 -0.00568 0.00087 2.06733 D7 -1.94379 0.00128 0.00259 -0.00022 0.00228 -1.94151 D8 -1.85669 -0.00071 0.01172 -0.02282 -0.01110 -1.86779 D9 0.15069 0.00020 0.01808 -0.02717 -0.00912 0.14157 D10 2.42363 0.00060 0.01403 -0.02171 -0.00771 2.41591 D11 0.68043 -0.00220 0.02527 -0.07254 -0.04720 0.63323 D12 2.68780 -0.00129 0.03163 -0.07689 -0.04522 2.64258 D13 -1.32245 -0.00089 0.02757 -0.07144 -0.04381 -1.36626 D14 2.47030 -0.00157 0.02023 -0.03399 -0.01369 2.45661 D15 -1.80551 -0.00067 0.02659 -0.03834 -0.01171 -1.81722 D16 0.46743 -0.00027 0.02254 -0.03288 -0.01030 0.45712 D17 0.09725 -0.00130 -0.04755 0.04517 -0.00257 0.09468 D18 -3.09678 -0.00118 -0.04620 0.05264 0.00625 -3.09053 D19 1.38109 0.00019 -0.04377 0.03740 -0.00631 1.37478 D20 -1.81294 0.00031 -0.04242 0.04487 0.00251 -1.81043 D21 -1.54047 -0.00008 -0.04360 0.04171 -0.00175 -1.54222 D22 1.54868 0.00004 -0.04225 0.04918 0.00708 1.55576 D23 3.00931 0.00011 -0.04263 0.04114 -0.00151 3.00781 D24 -0.18472 0.00023 -0.04128 0.04861 0.00732 -0.17740 D25 0.02530 -0.00035 -0.01253 0.01338 0.00092 0.02621 D26 -2.99385 -0.00134 -0.01736 -0.00108 -0.01837 -3.01222 D27 -0.56149 0.00154 -0.03573 0.08005 0.04424 -0.51725 D28 2.70255 0.00055 -0.04056 0.06558 0.02496 2.72750 D29 1.96926 0.00068 -0.02092 0.02988 0.00895 1.97821 D30 -1.04990 -0.00032 -0.02575 0.01541 -0.01033 -1.06022 D31 -2.33719 0.00125 -0.02974 0.03968 0.00993 -2.32726 D32 0.92684 0.00026 -0.03457 0.02522 -0.00935 0.91749 D33 -0.92331 0.00004 0.02821 -0.04875 -0.02034 -0.94365 D34 2.03936 0.00079 0.03069 -0.02570 0.00524 2.04460 D35 -2.04502 -0.00054 0.03895 -0.06671 -0.02803 -2.07304 D36 0.91765 0.00022 0.04143 -0.04366 -0.00244 0.91521 D37 2.52449 -0.00254 0.02806 -0.05381 -0.02576 2.49872 D38 -0.79603 -0.00179 0.03054 -0.03076 -0.00018 -0.79621 D39 0.71823 0.00058 0.02919 -0.04337 -0.01420 0.70403 D40 -2.60229 0.00133 0.03167 -0.02032 0.01139 -2.59090 D41 0.08550 0.00003 0.00012 -0.00142 -0.00138 0.08413 D42 -1.93239 0.00035 0.00098 0.00017 0.00114 -1.93125 D43 2.24118 0.00022 -0.00091 0.00286 0.00193 2.24311 D44 -0.06625 0.00005 -0.00051 0.00178 0.00134 -0.06491 D45 -2.16578 0.00046 -0.00655 0.01298 0.00651 -2.15927 D46 1.81446 0.00008 -0.00136 0.00393 0.00266 1.81711 D47 1.92781 -0.00072 0.00011 -0.00435 -0.00425 1.92356 D48 -0.17172 -0.00030 -0.00592 0.00685 0.00092 -0.17080 D49 -2.47466 -0.00068 -0.00074 -0.00220 -0.00294 -2.47760 D50 -2.16491 -0.00011 -0.00023 -0.00024 -0.00046 -2.16537 D51 2.01874 0.00031 -0.00627 0.01096 0.00471 2.02345 D52 -0.28420 -0.00007 -0.00108 0.00191 0.00086 -0.28334 D53 -0.20229 -0.00063 -0.02450 0.01591 -0.00855 -0.21084 D54 2.95915 -0.00070 -0.02254 0.01069 -0.01182 2.94733 D55 1.78418 -0.00013 -0.02745 0.02065 -0.00684 1.77734 D56 -1.33757 -0.00020 -0.02550 0.01543 -0.01011 -1.34767 D57 -2.30160 0.00007 -0.02770 0.02354 -0.00416 -2.30577 D58 0.85984 -0.00000 -0.02574 0.01832 -0.00743 0.85241 D59 -1.37590 0.00038 -0.01436 -0.00747 -0.02186 -1.39775 D60 1.74910 0.00016 -0.01339 -0.01212 -0.02555 1.72356 D61 0.32642 -0.00049 -0.00493 -0.01924 -0.02415 0.30226 D62 -2.83177 -0.00070 -0.00397 -0.02390 -0.02784 -2.85961 D63 2.65889 -0.00044 -0.01040 -0.01253 -0.02293 2.63596 D64 -0.49930 -0.00065 -0.00944 -0.01719 -0.02662 -0.52591 D65 -3.12926 0.00025 0.00049 0.00936 0.00985 -3.11941 D66 -0.00366 0.00010 0.00141 0.00491 0.00632 0.00266 D67 -3.06211 -0.00054 -0.00173 -0.00578 -0.00751 -3.06962 D68 -0.95379 0.00001 -0.00044 -0.00357 -0.00400 -0.95779 D69 1.08416 -0.00007 -0.00019 -0.00349 -0.00368 1.08048 D70 -1.12418 0.00140 0.00821 0.01062 0.01883 -1.10535 D71 0.98143 0.00121 0.00757 0.01054 0.01810 0.99953 D72 3.07284 0.00113 0.00749 0.01034 0.01783 3.09067 D73 3.08842 -0.00017 0.00675 0.00674 0.01350 3.10192 D74 -1.08915 -0.00036 0.00611 0.00666 0.01277 -1.07638 D75 1.00226 -0.00044 0.00603 0.00647 0.01250 1.01476 D76 0.99317 -0.00035 0.00500 0.00593 0.01093 1.00410 D77 3.09878 -0.00054 0.00435 0.00585 0.01020 3.10898 D78 -1.09300 -0.00062 0.00427 0.00566 0.00993 -1.08307 D79 -3.11059 -0.00018 0.00166 -0.00536 -0.00369 -3.11428 D80 0.03975 -0.00019 0.00355 -0.00776 -0.00420 0.03555 D81 0.01104 -0.00009 -0.00028 -0.00010 -0.00039 0.01065 D82 -3.12181 -0.00011 0.00161 -0.00251 -0.00090 -3.12271 D83 3.10966 0.00017 -0.00189 0.00575 0.00388 3.11353 D84 -0.03410 0.00015 -0.00143 0.00529 0.00387 -0.03023 D85 -0.01286 0.00010 0.00001 0.00072 0.00074 -0.01212 D86 3.12657 0.00009 0.00047 0.00026 0.00073 3.12729 D87 -0.00349 0.00006 0.00051 -0.00029 0.00023 -0.00326 D88 -3.13942 -0.00000 0.00042 -0.00066 -0.00024 -3.13966 D89 3.12928 0.00008 -0.00139 0.00214 0.00075 3.13003 D90 -0.00665 0.00002 -0.00149 0.00177 0.00028 -0.00637 D91 -0.00247 -0.00004 -0.00046 0.00006 -0.00041 -0.00287 D92 -3.13890 -0.00005 -0.00018 -0.00016 -0.00034 -3.13924 D93 3.13343 0.00002 -0.00037 0.00043 0.00007 3.13349 D94 -0.00301 0.00002 -0.00009 0.00022 0.00013 -0.00288 D95 0.00069 0.00005 0.00019 0.00056 0.00075 0.00144 D96 -3.13382 -0.00002 0.00030 -0.00068 -0.00038 -3.13420 D97 3.13713 0.00006 -0.00009 0.00077 0.00068 3.13782 D98 0.00262 -0.00002 0.00002 -0.00046 -0.00044 0.00218 D99 0.00706 -0.00008 0.00003 -0.00095 -0.00092 0.00614 D100 -3.13236 -0.00006 -0.00043 -0.00048 -0.00091 -3.13327 D101 3.14159 -0.00001 -0.00008 0.00028 0.00020 -3.14139 D102 0.00217 0.00001 -0.00054 0.00075 0.00022 0.00239 D103 3.09627 0.00038 0.00198 0.00542 0.00739 3.10366 D104 -0.02153 -0.00014 0.00156 -0.00380 -0.00225 -0.02378 D105 0.00481 0.00024 0.00076 -0.00183 -0.00107 0.00374 D106 -3.11299 -0.00029 0.00034 -0.01105 -0.01071 -3.12369 D107 -3.09714 -0.00034 -0.00216 -0.00440 -0.00656 -3.10370 D108 0.06573 -0.00101 -0.00666 -0.00548 -0.01215 0.05358 D109 -0.00936 -0.00012 -0.00061 0.00319 0.00258 -0.00678 D110 -3.12969 -0.00078 -0.00511 0.00211 -0.00300 -3.13269 D111 0.00152 -0.00019 0.00019 -0.00184 -0.00166 -0.00013 D112 3.13716 -0.00009 0.00037 -0.00124 -0.00087 3.13629 D113 3.11931 0.00034 0.00063 0.00737 0.00800 3.12731 D114 -0.02823 0.00044 0.00081 0.00797 0.00878 -0.01945 D115 -0.00334 0.00001 -0.00130 0.00417 0.00287 -0.00047 D116 3.11894 0.00055 0.00162 0.00515 0.00677 3.12571 D117 -3.13893 -0.00009 -0.00148 0.00356 0.00208 -3.13685 D118 -0.01665 0.00046 0.00144 0.00454 0.00598 -0.01067 D119 -0.00125 0.00012 0.00146 -0.00280 -0.00135 -0.00259 D120 3.13602 0.00045 0.00245 -0.00035 0.00210 3.13813 D121 -3.12354 -0.00043 -0.00146 -0.00378 -0.00524 -3.12878 D122 0.01373 -0.00009 -0.00047 -0.00133 -0.00180 0.01193 D123 0.00761 -0.00005 -0.00049 -0.00088 -0.00138 0.00624 D124 3.12818 0.00061 0.00395 0.00019 0.00414 3.13232 D125 -3.12968 -0.00038 -0.00148 -0.00332 -0.00480 -3.13448 D126 -0.00911 0.00028 0.00296 -0.00225 0.00071 -0.00840 D127 -3.05651 -0.00077 -0.00135 -0.00999 -0.01139 -3.06790 D128 0.09834 -0.00101 -0.00354 -0.01113 -0.01472 0.08362 D129 -0.03697 0.00025 0.00375 0.00388 0.00764 -0.02933 D130 3.11789 0.00001 0.00155 0.00274 0.00431 3.12220 D131 3.06331 -0.00012 -0.00024 0.00943 0.00915 3.07246 D132 -0.10645 0.00048 0.00235 0.00982 0.01213 -0.09432 D133 0.03320 -0.00029 -0.00422 -0.00372 -0.00794 0.02526 D134 -3.13656 0.00031 -0.00163 -0.00333 -0.00496 -3.14152 D135 0.02270 -0.00020 -0.00205 -0.00123 -0.00329 0.01940 D136 -3.12653 -0.00018 -0.00113 -0.00197 -0.00310 -3.12963 D137 -3.13209 0.00003 0.00013 -0.00010 0.00001 -3.13208 D138 0.00186 0.00005 0.00105 -0.00084 0.00020 0.00207 D139 -0.00264 0.00007 0.00059 -0.00188 -0.00128 -0.00392 D140 -3.13895 -0.00017 -0.00001 -0.00214 -0.00214 -3.14109 D141 -3.13645 0.00003 -0.00036 -0.00114 -0.00150 -3.13795 D142 0.01043 -0.00021 -0.00095 -0.00141 -0.00236 0.00807 D143 -0.00139 -0.00007 -0.00101 0.00207 0.00106 -0.00033 D144 -3.13795 -0.00029 -0.00054 0.00021 -0.00034 -3.13828 D145 3.13491 0.00017 -0.00041 0.00233 0.00193 3.13684 D146 -0.00164 -0.00005 0.00006 0.00047 0.00053 -0.00112 D147 -0.01468 0.00025 0.00294 0.00086 0.00379 -0.01089 D148 -3.12859 -0.00033 0.00038 0.00053 0.00088 -3.12770 D149 3.12195 0.00046 0.00247 0.00268 0.00515 3.12711 D150 0.00805 -0.00011 -0.00009 0.00235 0.00225 0.01030 D151 2.97486 0.00202 0.00330 0.02385 0.02704 3.00191 D152 -0.17177 0.00170 0.00218 0.02261 0.02470 -0.14707 D153 0.01257 0.00015 0.00004 0.00001 0.00007 0.01264 D154 -3.13407 -0.00016 -0.00109 -0.00123 -0.00228 -3.13634 D155 -3.00285 -0.00092 -0.00197 -0.02440 -0.02643 -3.02928 D156 0.13605 -0.00152 -0.00044 -0.03443 -0.03491 0.10114 D157 -0.03670 -0.00037 0.00012 -0.00166 -0.00155 -0.03825 D158 3.10219 -0.00097 0.00165 -0.01168 -0.01003 3.09216 D159 0.01189 0.00013 0.00012 0.00116 0.00126 0.01315 D160 -3.13352 -0.00004 -0.00044 0.00088 0.00044 -3.13309 D161 -3.12467 0.00044 0.00123 0.00239 0.00359 -3.12108 D162 0.01310 0.00028 0.00068 0.00211 0.00277 0.01587 D163 -0.01247 -0.00021 -0.00042 -0.00071 -0.00113 -0.01360 D164 3.13588 -0.00003 -0.00111 0.00180 0.00070 3.13658 D165 3.13298 -0.00005 0.00014 -0.00043 -0.00030 3.13268 D166 -0.00186 0.00013 -0.00055 0.00208 0.00152 -0.00033 D167 -0.01167 0.00001 0.00058 -0.00092 -0.00033 -0.01200 D168 -3.13655 0.00031 -0.00108 0.00388 0.00280 -3.13375 D169 3.12316 -0.00017 0.00127 -0.00343 -0.00216 3.12100 D170 -0.00171 0.00013 -0.00039 0.00136 0.00097 -0.00074 D171 0.03643 0.00034 -0.00039 0.00214 0.00174 0.03817 D172 -3.10249 0.00094 -0.00191 0.01207 0.01014 -3.09235 D173 -3.12179 0.00005 0.00126 -0.00264 -0.00137 -3.12316 D174 0.02248 0.00064 -0.00026 0.00730 0.00702 0.02950 Item Value Threshold Converged? Maximum Force 0.007908 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.192138 0.001800 NO RMS Displacement 0.038861 0.001200 NO Predicted change in Energy=-7.300207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.622528 -0.320888 -0.135429 2 8 0 0.358517 -1.226887 -1.173437 3 6 0 1.639259 -0.530062 -1.143490 4 6 0 1.343286 0.520496 -0.095018 5 6 0 1.553372 1.916990 -0.538778 6 8 0 1.640421 2.291839 -1.696534 7 8 0 1.617596 2.777351 0.517319 8 6 0 1.792224 4.164780 0.178774 9 6 0 1.942487 4.936427 1.477619 10 1 0 1.034158 4.869147 2.084784 11 1 0 2.779186 4.551889 2.068681 12 1 0 2.129984 5.993582 1.260405 13 1 0 2.680085 4.258709 -0.453292 14 1 0 0.939259 4.514511 -0.410879 15 1 0 1.782285 0.335124 0.883095 16 1 0 1.797120 -0.060894 -2.116416 17 6 0 2.780233 -1.474330 -0.843163 18 6 0 2.580222 -2.779339 -0.387341 19 6 0 3.672353 -3.599397 -0.093992 20 6 0 4.973584 -3.127970 -0.255831 21 6 0 5.180263 -1.826404 -0.718290 22 6 0 4.092079 -1.009084 -1.012477 23 1 0 4.256696 0.000359 -1.379451 24 1 0 6.189498 -1.450312 -0.854904 25 1 0 5.820542 -3.767785 -0.029312 26 1 0 3.501000 -4.612172 0.257727 27 1 0 1.570173 -3.152684 -0.270575 28 6 0 -1.445009 1.055661 -1.019451 29 6 0 -1.265462 1.113583 -2.408072 30 6 0 -1.897129 2.105891 -3.155470 31 6 0 -2.711050 3.046226 -2.526719 32 6 0 -2.893931 2.992745 -1.144030 33 6 0 -2.268682 2.001526 -0.390833 34 1 0 -2.414065 1.978589 0.685593 35 1 0 -3.524089 3.724420 -0.648848 36 1 0 -3.190456 3.827291 -3.108360 37 1 0 -1.746794 2.143846 -4.229152 38 1 0 -0.645325 0.378202 -2.903292 39 6 0 -1.981277 -1.658106 -0.263316 40 6 0 -1.881645 -2.855281 -0.998005 41 6 0 -2.961649 -3.730276 -1.101107 42 6 0 -4.181583 -3.429045 -0.494892 43 6 0 -4.309155 -2.238663 0.223668 44 6 0 -3.225529 -1.370673 0.327651 45 1 0 -3.352457 -0.455570 0.906396 46 1 0 -5.245957 -1.981331 0.707609 47 1 0 -5.019587 -4.114104 -0.577762 48 1 0 -2.839937 -4.648419 -1.667766 49 1 0 -0.947494 -3.108290 -1.485530 50 6 0 -0.758293 -0.140334 1.720347 51 6 0 -0.932275 -1.262416 2.538439 52 6 0 -0.865948 -1.139253 3.927183 53 6 0 -0.641494 0.104246 4.514102 54 6 0 -0.466248 1.228491 3.704265 55 6 0 -0.501296 1.105046 2.318382 56 1 0 -0.318041 1.977544 1.704295 57 1 0 -0.283639 2.200052 4.151858 58 1 0 -0.595169 0.197033 5.594424 59 1 0 -0.995186 -2.020782 4.547074 60 1 0 -1.126376 -2.231908 2.095319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1319338 0.1209860 0.0965747 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3611.8403651553 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.53D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999565 -0.006427 0.007541 -0.027788 Ang= -3.38 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34097618 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000989991 0.006459656 0.005238201 2 8 -0.001595406 0.001809623 -0.002116601 3 6 -0.002461884 0.003185192 -0.001570409 4 6 -0.001518506 -0.003904394 0.000546207 5 6 -0.001240439 0.001458432 0.000991445 6 8 0.001182119 0.000144927 -0.001469682 7 8 -0.001555291 -0.001404278 -0.000085326 8 6 0.003588222 0.000071009 -0.000126198 9 6 -0.000225097 -0.001150843 -0.000415719 10 1 -0.000334091 0.000303033 -0.000282906 11 1 0.000217574 0.000077697 0.000452357 12 1 0.000127612 -0.000001513 -0.000357444 13 1 0.000860347 -0.000516550 -0.000003227 14 1 -0.001475820 0.000242124 -0.000054432 15 1 0.000609235 0.000856757 0.000459046 16 1 -0.000341286 -0.001931686 0.000108568 17 6 0.000737807 0.000170776 0.000529649 18 6 0.000804293 0.000306876 -0.000056522 19 6 -0.000506537 -0.000047163 0.000056218 20 6 0.000004546 -0.000101462 -0.000212839 21 6 -0.000172376 -0.000128313 0.000078638 22 6 -0.000289117 0.000062334 0.000212718 23 1 0.000565485 -0.000724168 -0.000457402 24 1 0.000929941 -0.000101995 0.000222665 25 1 0.000358242 0.000724635 0.000602346 26 1 -0.000508655 0.000847836 0.000410907 27 1 -0.001109343 0.000204994 -0.000330771 28 6 -0.003629467 0.000585725 -0.000203216 29 6 -0.001348810 -0.000775454 -0.002290144 30 6 0.000085001 0.000509136 0.000234284 31 6 0.000861642 -0.000208986 -0.001159085 32 6 0.000256136 -0.001460382 0.000293794 33 6 0.001561787 0.001856612 0.000455111 34 1 -0.001088207 -0.000727833 0.000890044 35 1 -0.000321622 -0.000188713 -0.001113597 36 1 -0.000703021 -0.000786738 -0.000233842 37 1 0.000028898 -0.000901499 0.000642397 38 1 0.000569733 0.000292150 0.001955958 39 6 -0.003035822 -0.008381259 0.000065357 40 6 0.007527193 0.000931084 -0.002429698 41 6 -0.002488543 0.000006838 -0.000560504 42 6 0.001311567 0.000433071 0.000390709 43 6 -0.000087650 0.000053154 0.001674761 44 6 0.003431671 0.001034001 -0.002904423 45 1 -0.000740388 -0.000515647 0.002304407 46 1 -0.001392033 -0.000132108 -0.000368472 47 1 -0.000965114 -0.000070047 0.000080712 48 1 -0.001370278 0.000240312 0.000554408 49 1 0.000472418 -0.000593751 -0.000588501 50 6 0.004863201 -0.002230887 0.001748636 51 6 -0.000083164 -0.000549821 -0.000402716 52 6 -0.000364958 0.000878697 -0.000407054 53 6 -0.000433970 0.000236903 0.000232180 54 6 -0.000524211 0.000236091 -0.000214877 55 6 -0.001905423 0.000960749 -0.000967355 56 1 0.001594814 0.000265205 0.000795159 57 1 0.000581427 -0.000175096 -0.001015896 58 1 0.000167466 0.000729764 -0.000672679 59 1 -0.000242003 0.001019691 0.000015919 60 1 -0.000229833 0.000515502 0.000828736 ------------------------------------------------------------------- Cartesian Forces: Max 0.008381259 RMS 0.001560579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006277936 RMS 0.001019593 Search for a local minimum. Step number 13 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.24D-03 DEPred=-7.30D-04 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0255D+00 4.8266D-01 Trust test= 1.69D+00 RLast= 1.61D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00304 0.00437 0.00526 0.00671 Eigenvalues --- 0.00720 0.00960 0.01023 0.01504 0.01559 Eigenvalues --- 0.01812 0.01897 0.01966 0.02192 0.02459 Eigenvalues --- 0.02646 0.02717 0.02819 0.02829 0.02837 Eigenvalues --- 0.02842 0.02847 0.02849 0.02850 0.02851 Eigenvalues --- 0.02853 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02860 Eigenvalues --- 0.02860 0.02861 0.02862 0.02862 0.02862 Eigenvalues --- 0.02863 0.02864 0.02865 0.02865 0.02878 Eigenvalues --- 0.02900 0.02947 0.03383 0.04176 0.04664 Eigenvalues --- 0.04803 0.05369 0.05470 0.05569 0.05581 Eigenvalues --- 0.05634 0.06199 0.06667 0.07980 0.08333 Eigenvalues --- 0.10206 0.11353 0.13455 0.13696 0.14168 Eigenvalues --- 0.15063 0.15724 0.15937 0.15990 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16048 0.16063 0.16105 0.16245 0.17128 Eigenvalues --- 0.20147 0.21863 0.21920 0.21999 0.22000 Eigenvalues --- 0.22001 0.22004 0.22010 0.22026 0.22067 Eigenvalues --- 0.22350 0.23032 0.23122 0.23433 0.23497 Eigenvalues --- 0.23795 0.23909 0.24239 0.24972 0.25022 Eigenvalues --- 0.25273 0.25978 0.27049 0.27559 0.28826 Eigenvalues --- 0.29039 0.29917 0.31198 0.31801 0.31852 Eigenvalues --- 0.32066 0.32151 0.32211 0.32246 0.32273 Eigenvalues --- 0.32425 0.32777 0.33243 0.33249 0.33255 Eigenvalues --- 0.33259 0.33262 0.33263 0.33270 0.33271 Eigenvalues --- 0.33285 0.33296 0.33309 0.33339 0.33406 Eigenvalues --- 0.33458 0.33476 0.33628 0.33681 0.34098 Eigenvalues --- 0.36386 0.42286 0.43372 0.50307 0.50429 Eigenvalues --- 0.50523 0.50567 0.50653 0.50675 0.50917 Eigenvalues --- 0.51594 0.52267 0.55774 0.56104 0.56305 Eigenvalues --- 0.56538 0.56596 0.56680 0.56712 0.56738 Eigenvalues --- 0.56753 0.56790 0.56819 0.56826 0.56867 Eigenvalues --- 0.56879 0.57156 0.57805 0.99770 RFO step: Lambda=-1.27870683D-03 EMin= 1.05631651D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14626242 RMS(Int)= 0.00299268 Iteration 2 RMS(Cart)= 0.00832619 RMS(Int)= 0.00061001 Iteration 3 RMS(Cart)= 0.00005190 RMS(Int)= 0.00060985 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00060985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19623 -0.00339 -0.01336 -0.02609 -0.04020 3.15603 R2 4.04153 -0.00102 0.01007 0.03243 0.04106 4.08260 R3 3.46024 0.00218 0.00375 0.00464 0.00839 3.46863 R4 3.61067 -0.00427 -0.00838 -0.01256 -0.02095 3.58972 R5 3.53279 0.00168 0.00899 -0.01022 -0.00124 3.53156 R6 2.75587 -0.00078 -0.00748 0.00838 0.00234 2.75821 R7 2.86003 0.00047 -0.00511 0.00156 -0.00206 2.85796 R8 2.06285 0.00173 0.00465 0.00137 0.00603 2.06888 R9 2.85571 0.00179 0.00533 0.00076 0.00609 2.86180 R10 2.79734 0.00172 0.00116 -0.00523 -0.00407 2.79327 R11 2.05606 0.00087 0.00149 0.00100 0.00250 2.05856 R12 2.30553 -0.00059 -0.00002 0.00052 0.00050 2.30603 R13 2.57703 0.00065 0.00249 0.00370 0.00619 2.58321 R14 2.71889 0.00254 0.00433 0.00201 0.00634 2.72523 R15 2.86903 0.00009 0.00037 -0.00074 -0.00037 2.86867 R16 2.06718 0.00076 0.00138 0.00027 0.00165 2.06883 R17 2.06798 0.00069 0.00141 0.00100 0.00241 2.07039 R18 2.06857 0.00051 0.00092 0.00054 0.00146 2.07003 R19 2.06775 0.00029 0.00096 0.00078 0.00174 2.06949 R20 2.07002 0.00024 0.00030 0.00014 0.00044 2.07046 R21 2.63942 0.00111 0.00099 0.00042 0.00140 2.64082 R22 2.64971 0.00061 0.00078 0.00076 0.00154 2.65125 R23 2.63974 0.00065 0.00020 0.00121 0.00141 2.64114 R24 2.04686 0.00117 0.00283 0.00124 0.00407 2.05093 R25 2.63319 0.00088 0.00036 0.00080 0.00116 2.63436 R26 2.05171 0.00107 0.00228 0.00104 0.00331 2.05502 R27 2.63930 0.00104 0.00092 0.00146 0.00238 2.64169 R28 2.05104 0.00100 0.00205 0.00116 0.00321 2.05425 R29 2.63120 0.00090 0.00054 0.00055 0.00109 2.63230 R30 2.05161 0.00096 0.00204 0.00103 0.00307 2.05468 R31 2.05341 0.00102 0.00180 0.00125 0.00305 2.05647 R32 2.64822 0.00094 0.00208 -0.00002 0.00209 2.65031 R33 2.65118 -0.00010 -0.00172 -0.00096 -0.00265 2.64853 R34 2.63363 0.00109 0.00066 0.00040 0.00105 2.63468 R35 2.04457 0.00203 0.00527 0.00316 0.00843 2.05301 R36 2.63346 0.00111 0.00113 0.00210 0.00320 2.63666 R37 2.05001 0.00110 0.00263 0.00104 0.00367 2.05369 R38 2.63760 -0.00004 -0.00055 0.00017 -0.00041 2.63719 R39 2.05120 0.00089 0.00176 0.00087 0.00262 2.05382 R40 2.63260 0.00218 0.00249 0.00286 0.00535 2.63794 R41 2.05072 0.00116 0.00247 0.00140 0.00387 2.05459 R42 2.05308 -0.00110 -0.00208 -0.00047 -0.00256 2.05052 R43 2.66104 -0.00399 -0.00739 -0.00324 -0.01058 2.65046 R44 2.65910 -0.00097 -0.00287 0.00031 -0.00252 2.65658 R45 2.63388 0.00330 0.00425 0.00426 0.00849 2.64238 R46 2.04783 -0.00017 -0.00110 -0.00070 -0.00180 2.04603 R47 2.63647 -0.00091 -0.00125 -0.00146 -0.00277 2.63371 R48 2.05181 0.00103 0.00224 0.00111 0.00335 2.05517 R49 2.63860 -0.00004 -0.00000 0.00024 0.00019 2.63879 R50 2.05140 0.00095 0.00188 0.00116 0.00304 2.05444 R51 2.63104 0.00190 0.00223 0.00106 0.00329 2.63434 R52 2.05104 0.00112 0.00244 0.00139 0.00383 2.05487 R53 2.06012 -0.00236 -0.00327 -0.00372 -0.00698 2.05314 R54 2.64468 0.00208 0.00193 0.00254 0.00456 2.64924 R55 2.65550 0.00075 0.00169 0.00009 0.00187 2.65737 R56 2.63763 0.00160 0.00223 0.00168 0.00390 2.64152 R57 2.04750 0.00086 0.00211 -0.00006 0.00205 2.04955 R58 2.63286 0.00004 -0.00117 0.00028 -0.00099 2.63187 R59 2.05108 0.00102 0.00214 0.00087 0.00301 2.05409 R60 2.63918 0.00091 0.00146 0.00176 0.00314 2.64232 R61 2.05090 0.00101 0.00209 0.00117 0.00326 2.05416 R62 2.63014 0.00175 0.00130 0.00076 0.00208 2.63222 R63 2.05069 0.00117 0.00263 0.00095 0.00357 2.05427 R64 2.04574 0.00043 0.00190 0.00257 0.00447 2.05022 A1 1.25475 0.00106 -0.00424 0.00426 0.00159 1.25633 A2 1.94651 0.00133 0.01657 0.03300 0.05016 1.99667 A3 1.56731 -0.00059 0.00460 0.00989 0.01844 1.58575 A4 2.35050 -0.00172 -0.01906 -0.04960 -0.06964 2.28086 A5 1.69737 0.00177 -0.00879 -0.01581 -0.02300 1.67437 A6 2.76589 0.00095 0.02229 0.03052 0.05000 2.81589 A7 1.58080 -0.00154 0.01157 -0.01091 -0.00016 1.58063 A8 1.74609 -0.00271 -0.02525 -0.01425 -0.03738 1.70871 A9 1.95414 0.00076 0.00402 0.01399 0.01835 1.97249 A10 1.65328 0.00135 0.00863 0.00738 0.01292 1.66620 A11 1.81403 -0.00028 0.00821 0.00268 0.00922 1.82325 A12 1.74585 0.00056 -0.00078 0.00877 0.00877 1.75462 A13 1.89026 -0.00051 -0.00920 -0.00628 -0.01529 1.87497 A14 1.94829 -0.00024 0.00113 -0.00273 -0.00229 1.94600 A15 1.92558 -0.00013 -0.00126 -0.00031 -0.00128 1.92430 A16 2.03053 -0.00016 0.00557 -0.00044 0.00445 2.03498 A17 1.91400 0.00041 0.00304 0.00086 0.00396 1.91795 A18 1.46417 -0.00136 -0.00285 -0.01508 -0.01878 1.44539 A19 2.08970 0.00019 -0.00889 -0.00644 -0.01522 2.07448 A20 1.89740 0.00055 0.00377 0.00448 0.00878 1.90618 A21 2.00360 0.00135 0.00599 0.00400 0.00990 2.01350 A22 2.01044 -0.00061 -0.00567 0.00137 -0.00392 2.00652 A23 1.95300 -0.00033 0.00482 0.00654 0.01106 1.96406 A24 2.19500 0.00055 0.00005 0.00246 0.00249 2.19749 A25 1.94950 0.00300 0.00554 0.00418 0.00970 1.95920 A26 2.13850 -0.00355 -0.00571 -0.00673 -0.01246 2.12604 A27 2.01737 0.00043 0.00184 -0.00237 -0.00054 2.01683 A28 1.87636 0.00095 0.00061 0.00109 0.00165 1.87801 A29 1.89365 0.00061 0.00745 0.00139 0.00883 1.90248 A30 1.91810 -0.00146 -0.01298 -0.00314 -0.01613 1.90197 A31 1.95017 -0.00044 0.00205 -0.00094 0.00107 1.95125 A32 1.95593 -0.00007 -0.00016 -0.00091 -0.00111 1.95481 A33 1.86905 0.00038 0.00297 0.00248 0.00548 1.87452 A34 1.94030 0.00009 -0.00060 -0.00012 -0.00073 1.93957 A35 1.93819 -0.00066 -0.00281 0.00015 -0.00265 1.93554 A36 1.91538 0.00051 0.00171 0.00079 0.00250 1.91788 A37 1.88946 0.00020 0.00067 0.00061 0.00128 1.89074 A38 1.88740 -0.00016 0.00102 -0.00070 0.00032 1.88772 A39 1.89166 0.00002 0.00010 -0.00077 -0.00067 1.89099 A40 2.14191 -0.00035 -0.00132 0.00048 -0.00085 2.14106 A41 2.06583 0.00043 0.00246 -0.00125 0.00120 2.06703 A42 2.07533 -0.00008 -0.00104 0.00075 -0.00029 2.07504 A43 2.10028 0.00034 0.00163 0.00012 0.00175 2.10203 A44 2.08377 -0.00010 -0.00003 0.00056 0.00053 2.08429 A45 2.09911 -0.00024 -0.00159 -0.00068 -0.00227 2.09684 A46 2.10261 -0.00032 -0.00114 -0.00064 -0.00178 2.10083 A47 2.08548 0.00025 0.00078 0.00044 0.00122 2.08670 A48 2.09509 0.00007 0.00036 0.00020 0.00056 2.09565 A49 2.08511 0.00007 0.00030 0.00023 0.00053 2.08564 A50 2.10022 -0.00012 -0.00067 -0.00008 -0.00076 2.09946 A51 2.09785 0.00004 0.00038 -0.00015 0.00023 2.09808 A52 2.09594 0.00010 0.00032 0.00032 0.00063 2.09658 A53 2.09678 -0.00003 -0.00006 -0.00013 -0.00019 2.09658 A54 2.09045 -0.00007 -0.00024 -0.00019 -0.00043 2.09002 A55 2.10704 -0.00011 -0.00005 -0.00076 -0.00082 2.10622 A56 2.08375 0.00004 -0.00004 0.00021 0.00017 2.08392 A57 2.09239 0.00007 0.00010 0.00055 0.00065 2.09304 A58 2.03971 0.00169 0.00475 0.00070 0.00517 2.04488 A59 2.15824 -0.00049 -0.00118 -0.00051 -0.00196 2.15628 A60 2.08443 -0.00120 -0.00284 0.00052 -0.00242 2.08201 A61 2.09759 0.00069 0.00166 0.00008 0.00177 2.09935 A62 2.09311 -0.00034 0.00053 -0.00144 -0.00101 2.09211 A63 2.09240 -0.00034 -0.00187 0.00130 -0.00067 2.09173 A64 2.09810 0.00024 0.00076 0.00010 0.00088 2.09898 A65 2.08619 -0.00004 -0.00001 0.00014 0.00013 2.08632 A66 2.09888 -0.00021 -0.00074 -0.00026 -0.00101 2.09787 A67 2.09166 -0.00067 -0.00236 -0.00043 -0.00283 2.08883 A68 2.09641 0.00035 0.00133 0.00004 0.00135 2.09776 A69 2.09502 0.00033 0.00114 0.00046 0.00158 2.09659 A70 2.09908 0.00008 0.00128 -0.00026 0.00103 2.10011 A71 2.09704 -0.00006 -0.00001 0.00013 0.00010 2.09714 A72 2.08707 -0.00002 -0.00126 0.00013 -0.00115 2.08592 A73 2.09549 0.00086 0.00155 0.00000 0.00158 2.09707 A74 2.10397 -0.00047 -0.00078 -0.00089 -0.00177 2.10219 A75 2.08362 -0.00038 -0.00059 0.00098 0.00030 2.08391 A76 2.18904 -0.00628 -0.00720 -0.00994 -0.01759 2.17145 A77 2.04625 0.00396 0.00178 0.00788 0.00926 2.05551 A78 2.04356 0.00235 0.00891 0.00247 0.01119 2.05474 A79 2.11471 -0.00047 -0.00350 -0.00019 -0.00363 2.11108 A80 2.08772 -0.00059 0.00019 -0.00100 -0.00087 2.08684 A81 2.08072 0.00105 0.00338 0.00123 0.00454 2.08526 A82 2.10582 -0.00068 -0.00127 -0.00178 -0.00306 2.10276 A83 2.07442 0.00146 0.00606 0.00492 0.01098 2.08540 A84 2.10292 -0.00077 -0.00479 -0.00313 -0.00791 2.09501 A85 2.08010 0.00022 0.00152 0.00122 0.00268 2.08278 A86 2.10085 -0.00005 -0.00062 0.00001 -0.00059 2.10026 A87 2.10222 -0.00017 -0.00089 -0.00120 -0.00208 2.10014 A88 2.09303 0.00030 0.00077 0.00070 0.00148 2.09451 A89 2.10650 -0.00104 -0.00458 -0.00398 -0.00857 2.09793 A90 2.08365 0.00074 0.00382 0.00329 0.00710 2.09075 A91 2.12881 -0.00172 -0.00600 -0.00247 -0.00842 2.12039 A92 2.09137 0.00067 0.00075 0.00078 0.00142 2.09279 A93 2.06275 0.00106 0.00538 0.00198 0.00725 2.07000 A94 2.10815 -0.00283 -0.01044 0.00523 -0.00602 2.10214 A95 2.08837 0.00481 0.02441 -0.00487 0.01885 2.10722 A96 2.07662 -0.00190 -0.00655 -0.00006 -0.00698 2.06964 A97 2.10013 0.00151 0.00532 0.00058 0.00608 2.10622 A98 2.09511 -0.00048 -0.00070 0.00213 0.00134 2.09645 A99 2.08792 -0.00103 -0.00465 -0.00268 -0.00743 2.08050 A100 2.10081 -0.00042 -0.00149 -0.00104 -0.00255 2.09827 A101 2.08395 0.00045 0.00172 0.00019 0.00191 2.08586 A102 2.09841 -0.00003 -0.00023 0.00086 0.00063 2.09904 A103 2.08795 -0.00032 -0.00107 0.00001 -0.00116 2.08679 A104 2.09730 0.00017 0.00037 0.00066 0.00106 2.09836 A105 2.09790 0.00014 0.00068 -0.00072 -0.00001 2.09789 A106 2.09768 0.00054 0.00081 0.00111 0.00194 2.09962 A107 2.09746 -0.00034 -0.00074 -0.00001 -0.00077 2.09669 A108 2.08788 -0.00021 -0.00017 -0.00112 -0.00131 2.08657 A109 2.10247 0.00058 0.00286 -0.00105 0.00191 2.10438 A110 2.09882 -0.00012 0.00106 -0.00227 -0.00143 2.09739 A111 2.08185 -0.00046 -0.00402 0.00323 -0.00099 2.08085 D1 -0.06164 -0.00009 0.00219 0.00455 0.00593 -0.05571 D2 1.52294 0.00189 -0.01457 -0.02215 -0.03602 1.48692 D3 -3.00226 -0.00118 -0.03872 -0.03119 -0.06478 -3.06704 D4 -1.31881 -0.00006 -0.02386 -0.01632 -0.03850 -1.35731 D5 0.05798 0.00007 -0.00221 -0.00407 -0.00550 0.05247 D6 2.06733 0.00087 0.00175 -0.00915 -0.00672 2.06061 D7 -1.94151 0.00113 0.00455 -0.00081 0.00449 -1.93702 D8 -1.86779 -0.00081 -0.02220 -0.04363 -0.06527 -1.93306 D9 0.14157 -0.00001 -0.01824 -0.04871 -0.06649 0.07507 D10 2.41591 0.00026 -0.01543 -0.04037 -0.05528 2.36063 D11 0.63323 -0.00184 -0.09439 -0.06764 -0.16279 0.47044 D12 2.64258 -0.00104 -0.09044 -0.07271 -0.16401 2.47857 D13 -1.36626 -0.00078 -0.08763 -0.06437 -0.15279 -1.51905 D14 2.45661 -0.00147 -0.02738 -0.05523 -0.08240 2.37421 D15 -1.81722 -0.00067 -0.02342 -0.06030 -0.08362 -1.90084 D16 0.45712 -0.00040 -0.02061 -0.05197 -0.07240 0.38472 D17 0.09468 -0.00118 -0.00515 0.07964 0.07535 0.17003 D18 -3.09053 -0.00110 0.01250 0.09899 0.11240 -2.97813 D19 1.37478 0.00065 -0.01262 0.07880 0.06730 1.44208 D20 -1.81043 0.00072 0.00502 0.09815 0.10436 -1.70607 D21 -1.54222 0.00030 -0.00350 0.06790 0.06183 -1.48039 D22 1.55576 0.00038 0.01415 0.08725 0.09888 1.65464 D23 3.00781 -0.00018 -0.00302 0.06254 0.06000 3.06781 D24 -0.17740 -0.00011 0.01463 0.08189 0.09705 -0.08035 D25 0.02621 -0.00039 0.00183 0.04526 0.04615 0.07237 D26 -3.01222 -0.00102 -0.03673 0.04025 0.00280 -3.00942 D27 -0.51725 0.00118 0.08848 0.10366 0.19328 -0.32397 D28 2.72750 0.00055 0.04991 0.09865 0.14993 2.87744 D29 1.97821 0.00067 0.01791 0.07976 0.09752 2.07573 D30 -1.06022 0.00004 -0.02066 0.07476 0.05417 -1.00606 D31 -2.32726 0.00130 0.01987 0.09348 0.11285 -2.21441 D32 0.91749 0.00067 -0.01870 0.08847 0.06950 0.98699 D33 -0.94365 0.00017 -0.04068 -0.05169 -0.09309 -1.03674 D34 2.04460 0.00065 0.01049 -0.04947 -0.03934 2.00526 D35 -2.07304 -0.00051 -0.05605 -0.06873 -0.12358 -2.19662 D36 0.91521 -0.00003 -0.00488 -0.06651 -0.06984 0.84537 D37 2.49872 -0.00184 -0.05153 -0.04813 -0.09974 2.39899 D38 -0.79621 -0.00136 -0.00036 -0.04590 -0.04600 -0.84220 D39 0.70403 0.00040 -0.02839 -0.03822 -0.06772 0.63631 D40 -2.59090 0.00088 0.02278 -0.03600 -0.01398 -2.60488 D41 0.08413 0.00012 -0.00275 -0.00533 -0.00711 0.07702 D42 -1.93125 0.00019 0.00228 -0.00672 -0.00417 -1.93542 D43 2.24311 0.00016 0.00387 -0.00194 0.00228 2.24539 D44 -0.06491 -0.00006 0.00268 0.00510 0.00683 -0.05808 D45 -2.15927 0.00018 0.01302 0.01879 0.03132 -2.12795 D46 1.81711 -0.00009 0.00531 0.00317 0.00788 1.82500 D47 1.92356 -0.00040 -0.00851 0.00217 -0.00660 1.91696 D48 -0.17080 -0.00016 0.00183 0.01586 0.01789 -0.15291 D49 -2.47760 -0.00043 -0.00588 0.00024 -0.00555 -2.48315 D50 -2.16537 -0.00007 -0.00092 0.00272 0.00139 -2.16398 D51 2.02345 0.00017 0.00942 0.01641 0.02588 2.04933 D52 -0.28334 -0.00010 0.00171 0.00079 0.00244 -0.28090 D53 -0.21084 -0.00054 -0.01710 0.01963 0.00245 -0.20840 D54 2.94733 -0.00055 -0.02364 0.02121 -0.00252 2.94481 D55 1.77734 -0.00009 -0.01367 0.02872 0.01509 1.79243 D56 -1.34767 -0.00010 -0.02021 0.03030 0.01012 -1.33755 D57 -2.30577 -0.00003 -0.00832 0.02868 0.02041 -2.28536 D58 0.85241 -0.00004 -0.01486 0.03026 0.01544 0.86785 D59 -1.39775 0.00031 -0.04371 0.01277 -0.03041 -1.42817 D60 1.72356 0.00012 -0.05109 0.00829 -0.04230 1.68126 D61 0.30226 -0.00046 -0.04831 -0.00735 -0.05623 0.24604 D62 -2.85961 -0.00064 -0.05569 -0.01182 -0.06811 -2.92772 D63 2.63596 -0.00036 -0.04585 0.00538 -0.04039 2.59558 D64 -0.52591 -0.00055 -0.05323 0.00090 -0.05227 -0.57818 D65 -3.11941 0.00016 0.01969 0.00560 0.02525 -3.09416 D66 0.00266 0.00003 0.01265 0.00141 0.01411 0.01677 D67 -3.06962 -0.00041 -0.01502 -0.00467 -0.01968 -3.08930 D68 -0.95779 -0.00003 -0.00800 -0.00438 -0.01234 -0.97013 D69 1.08048 -0.00004 -0.00736 -0.00236 -0.00978 1.07070 D70 -1.10535 0.00097 0.03766 -0.03758 0.00008 -1.10527 D71 0.99953 0.00084 0.03620 -0.03679 -0.00059 0.99895 D72 3.09067 0.00079 0.03566 -0.03714 -0.00148 3.08919 D73 3.10192 -0.00012 0.02700 -0.03942 -0.01243 3.08950 D74 -1.07638 -0.00025 0.02554 -0.03863 -0.01309 -1.08947 D75 1.01476 -0.00031 0.02499 -0.03898 -0.01399 1.00077 D76 1.00410 -0.00025 0.02186 -0.04131 -0.01944 0.98466 D77 3.10898 -0.00038 0.02040 -0.04051 -0.02011 3.08887 D78 -1.08307 -0.00043 0.01986 -0.04087 -0.02101 -1.10407 D79 -3.11428 -0.00010 -0.00738 -0.00062 -0.00800 -3.12227 D80 0.03555 -0.00008 -0.00841 -0.00074 -0.00914 0.02640 D81 0.01065 -0.00008 -0.00077 -0.00222 -0.00300 0.00766 D82 -3.12271 -0.00007 -0.00180 -0.00234 -0.00414 -3.12686 D83 3.11353 0.00009 0.00775 0.00082 0.00858 3.12211 D84 -0.03023 0.00008 0.00773 0.00070 0.00844 -0.02180 D85 -0.01212 0.00008 0.00147 0.00234 0.00381 -0.00831 D86 3.12729 0.00008 0.00145 0.00222 0.00367 3.13096 D87 -0.00326 0.00005 0.00046 0.00066 0.00112 -0.00214 D88 -3.13966 0.00001 -0.00048 0.00029 -0.00019 -3.13985 D89 3.13003 0.00004 0.00150 0.00079 0.00229 3.13232 D90 -0.00637 -0.00000 0.00056 0.00042 0.00098 -0.00539 D91 -0.00287 -0.00002 -0.00081 0.00083 0.00002 -0.00285 D92 -3.13924 -0.00003 -0.00069 -0.00003 -0.00072 -3.13996 D93 3.13349 0.00002 0.00013 0.00121 0.00134 3.13483 D94 -0.00288 0.00002 0.00026 0.00034 0.00060 -0.00228 D95 0.00144 0.00002 0.00149 -0.00073 0.00077 0.00220 D96 -3.13420 -0.00002 -0.00076 -0.00096 -0.00172 -3.13592 D97 3.13782 0.00003 0.00137 0.00014 0.00150 3.13932 D98 0.00218 -0.00001 -0.00089 -0.00010 -0.00098 0.00120 D99 0.00614 -0.00005 -0.00184 -0.00088 -0.00271 0.00343 D100 -3.13327 -0.00005 -0.00181 -0.00075 -0.00257 -3.13584 D101 -3.14139 -0.00001 0.00041 -0.00064 -0.00023 3.14156 D102 0.00239 -0.00001 0.00043 -0.00052 -0.00009 0.00230 D103 3.10366 0.00025 0.01477 0.01421 0.02904 3.13269 D104 -0.02378 -0.00002 -0.00451 0.01930 0.01483 -0.00895 D105 0.00374 0.00016 -0.00213 -0.00426 -0.00637 -0.00263 D106 -3.12369 -0.00010 -0.02141 0.00084 -0.02058 3.13891 D107 -3.10370 -0.00026 -0.01313 -0.01773 -0.03076 -3.13446 D108 0.05358 -0.00074 -0.02429 -0.02461 -0.04880 0.00478 D109 -0.00678 -0.00011 0.00516 0.00209 0.00722 0.00043 D110 -3.13269 -0.00060 -0.00600 -0.00479 -0.01083 3.13967 D111 -0.00013 -0.00008 -0.00331 0.00599 0.00268 0.00255 D112 3.13629 -0.00003 -0.00175 0.00327 0.00152 3.13780 D113 3.12731 0.00019 0.01599 0.00088 0.01689 -3.13899 D114 -0.01945 0.00024 0.01756 -0.00185 0.01572 -0.00374 D115 -0.00047 -0.00007 0.00574 -0.00551 0.00022 -0.00025 D116 3.12571 0.00037 0.01354 -0.00075 0.01278 3.13849 D117 -3.13685 -0.00011 0.00416 -0.00277 0.00139 -3.13546 D118 -0.01067 0.00032 0.01196 0.00200 0.01396 0.00328 D119 -0.00259 0.00012 -0.00269 0.00334 0.00064 -0.00195 D120 3.13813 0.00035 0.00420 0.00402 0.00823 -3.13683 D121 -3.12878 -0.00031 -0.01049 -0.00141 -0.01191 -3.14070 D122 0.01193 -0.00009 -0.00360 -0.00074 -0.00432 0.00761 D123 0.00624 -0.00003 -0.00275 -0.00165 -0.00438 0.00185 D124 3.13232 0.00045 0.00828 0.00514 0.01345 -3.13741 D125 -3.13448 -0.00025 -0.00961 -0.00232 -0.01193 3.13677 D126 -0.00840 0.00023 0.00142 0.00446 0.00591 -0.00249 D127 -3.06790 -0.00057 -0.02279 -0.00786 -0.03041 -3.09831 D128 0.08362 -0.00075 -0.02944 -0.01191 -0.04116 0.04246 D129 -0.02933 0.00015 0.01528 -0.00257 0.01282 -0.01650 D130 3.12220 -0.00004 0.00863 -0.00662 0.00207 3.12427 D131 3.07246 -0.00014 0.01829 0.00618 0.02501 3.09747 D132 -0.09432 0.00040 0.02426 0.02027 0.04495 -0.04937 D133 0.02526 -0.00018 -0.01588 0.00239 -0.01365 0.01161 D134 -3.14152 0.00036 -0.00992 0.01648 0.00629 -3.13523 D135 0.01940 -0.00015 -0.00659 -0.00149 -0.00799 0.01141 D136 -3.12963 -0.00011 -0.00620 -0.00038 -0.00657 -3.13620 D137 -3.13208 0.00003 0.00002 0.00254 0.00272 -3.12936 D138 0.00207 0.00007 0.00041 0.00364 0.00414 0.00620 D139 -0.00392 0.00011 -0.00256 0.00570 0.00311 -0.00081 D140 -3.14109 -0.00012 -0.00429 -0.00039 -0.00473 3.13736 D141 -3.13795 0.00006 -0.00300 0.00454 0.00160 -3.13634 D142 0.00807 -0.00017 -0.00473 -0.00155 -0.00624 0.00182 D143 -0.00033 -0.00011 0.00212 -0.00582 -0.00377 -0.00410 D144 -3.13828 -0.00028 -0.00068 -0.00785 -0.00851 3.13639 D145 3.13684 0.00011 0.00385 0.00029 0.00408 3.14092 D146 -0.00112 -0.00005 0.00105 -0.00175 -0.00066 -0.00178 D147 -0.01089 0.00019 0.00757 0.00182 0.00943 -0.00146 D148 -3.12770 -0.00033 0.00177 -0.01204 -0.01018 -3.13788 D149 3.12711 0.00035 0.01031 0.00381 0.01412 3.14123 D150 0.01030 -0.00018 0.00450 -0.01004 -0.00548 0.00481 D151 3.00191 0.00127 0.05409 0.01320 0.06657 3.06848 D152 -0.14707 0.00111 0.04940 0.01753 0.06628 -0.08079 D153 0.01264 0.00022 0.00014 0.01141 0.01173 0.02436 D154 -3.13634 0.00005 -0.00455 0.01574 0.01144 -3.12490 D155 -3.02928 -0.00074 -0.05286 -0.01823 -0.07151 -3.10079 D156 0.10114 -0.00115 -0.06982 -0.02673 -0.09684 0.00429 D157 -0.03825 -0.00036 -0.00310 -0.01556 -0.01872 -0.05698 D158 3.09216 -0.00077 -0.02006 -0.02407 -0.04405 3.04811 D159 0.01315 0.00008 0.00251 0.00147 0.00381 0.01696 D160 -3.13309 -0.00003 0.00087 0.00164 0.00247 -3.13062 D161 -3.12108 0.00024 0.00717 -0.00286 0.00405 -3.11703 D162 0.01587 0.00013 0.00553 -0.00269 0.00272 0.01858 D163 -0.01360 -0.00023 -0.00226 -0.01033 -0.01256 -0.02616 D164 3.13658 -0.00008 0.00140 -0.00420 -0.00271 3.13386 D165 3.13268 -0.00013 -0.00061 -0.01050 -0.01122 3.12146 D166 -0.00033 0.00003 0.00305 -0.00437 -0.00137 -0.00171 D167 -0.01200 0.00009 -0.00066 0.00615 0.00561 -0.00640 D168 -3.13375 0.00024 0.00560 0.00703 0.01266 -3.12108 D169 3.12100 -0.00007 -0.00432 0.00002 -0.00423 3.11677 D170 -0.00074 0.00008 0.00194 0.00091 0.00282 0.00208 D171 0.03817 0.00025 0.00348 0.00688 0.01036 0.04854 D172 -3.09235 0.00066 0.02027 0.01534 0.03546 -3.05689 D173 -3.12316 0.00011 -0.00274 0.00601 0.00335 -3.11981 D174 0.02950 0.00051 0.01405 0.01447 0.02845 0.05795 Item Value Threshold Converged? Maximum Force 0.006278 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.714819 0.001800 NO RMS Displacement 0.149696 0.001200 NO Predicted change in Energy=-2.460807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.534719 -0.420926 -0.153517 2 8 0 0.574899 -1.103631 -1.198453 3 6 0 1.725919 -0.207762 -1.144185 4 6 0 1.271860 0.761270 -0.075509 5 6 0 1.215035 2.179182 -0.489251 6 8 0 1.260196 2.592262 -1.636621 7 8 0 1.061608 3.023252 0.575001 8 6 0 0.936192 4.421905 0.246716 9 6 0 0.851674 5.193814 1.551109 10 1 0 -0.045706 4.918185 2.115618 11 1 0 1.727305 4.997292 2.178763 12 1 0 0.808962 6.269176 1.345695 13 1 0 1.801386 4.726819 -0.350782 14 1 0 0.043752 4.563794 -0.372771 15 1 0 1.745381 0.628719 0.896538 16 1 0 1.792598 0.299434 -2.112122 17 6 0 3.007546 -0.966796 -0.870860 18 6 0 3.020333 -2.302319 -0.459624 19 6 0 4.230326 -2.951079 -0.198081 20 6 0 5.439682 -2.273836 -0.346924 21 6 0 5.434607 -0.939512 -0.763741 22 6 0 4.228605 -0.293315 -1.025095 23 1 0 4.228747 0.743845 -1.354574 24 1 0 6.372150 -0.403133 -0.888273 25 1 0 6.380132 -2.780125 -0.144616 26 1 0 4.223701 -3.991096 0.119582 27 1 0 2.081404 -2.835671 -0.350851 28 6 0 -1.582938 0.883844 -0.907144 29 6 0 -1.511969 1.037418 -2.299387 30 6 0 -2.288351 2.001559 -2.940869 31 6 0 -3.140164 2.823723 -2.202491 32 6 0 -3.212484 2.676854 -0.816587 33 6 0 -2.439637 1.711612 -0.168775 34 1 0 -2.510587 1.607798 0.909003 35 1 0 -3.876926 3.310379 -0.234125 36 1 0 -3.742723 3.576869 -2.703399 37 1 0 -2.221173 2.112506 -4.019865 38 1 0 -0.849193 0.402499 -2.880665 39 6 0 -1.717666 -1.885369 -0.407504 40 6 0 -1.419446 -3.021624 -1.173772 41 6 0 -2.365024 -4.035731 -1.354523 42 6 0 -3.632682 -3.929951 -0.785097 43 6 0 -3.951058 -2.799666 -0.029458 44 6 0 -3.003533 -1.793611 0.153216 45 1 0 -3.274413 -0.925820 0.748186 46 1 0 -4.937498 -2.700314 0.417177 47 1 0 -4.367394 -4.717991 -0.930399 48 1 0 -2.106554 -4.908802 -1.949250 49 1 0 -0.443400 -3.115275 -1.632939 50 6 0 -0.623503 -0.442010 1.713073 51 6 0 -0.713158 -1.657252 2.406266 52 6 0 -0.692143 -1.684426 3.803677 53 6 0 -0.601732 -0.497485 4.526639 54 6 0 -0.500386 0.719316 3.845283 55 6 0 -0.482092 0.745571 2.452739 56 1 0 -0.323316 1.689935 1.942801 57 1 0 -0.410107 1.649652 4.400304 58 1 0 -0.592625 -0.518026 5.613421 59 1 0 -0.752517 -2.638155 4.321632 60 1 0 -0.807122 -2.589609 1.860207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1319373 0.1220058 0.0960855 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3613.7892311121 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.56D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996213 -0.033020 -0.000455 -0.080426 Ang= -9.98 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34343639 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002813977 0.005346302 -0.004010411 2 8 -0.002466363 0.001573749 0.001301478 3 6 0.001429745 0.000166451 0.000147796 4 6 -0.001755000 -0.002860062 -0.000128030 5 6 0.000466365 0.000001585 0.000499123 6 8 0.000020144 -0.000110560 0.000077662 7 8 -0.000790552 0.000465667 0.000740398 8 6 0.000118648 -0.000414938 -0.000060529 9 6 -0.000283012 -0.000020951 -0.000165280 10 1 0.000111369 0.000225576 0.000048175 11 1 0.000022563 -0.000250273 0.000066727 12 1 -0.000070274 -0.000038280 -0.000110810 13 1 -0.000069587 0.000242942 0.000056613 14 1 0.000240617 0.000147127 0.000001765 15 1 0.000146109 -0.000446645 0.000049422 16 1 0.000102447 0.000312057 -0.000175611 17 6 0.000051829 -0.000452672 0.000026694 18 6 -0.000332874 0.000381484 -0.000290254 19 6 -0.000314426 0.000078141 -0.000039393 20 6 0.000342484 0.000041132 0.000116661 21 6 0.000147112 0.000272443 0.000126366 22 6 -0.000273910 -0.000426391 -0.000043970 23 1 -0.000103046 0.000127332 0.000002276 24 1 -0.000177855 0.000015100 -0.000028184 25 1 -0.000060198 -0.000137297 -0.000077075 26 1 0.000136289 -0.000131420 -0.000070357 27 1 0.000282716 -0.000040678 0.000165190 28 6 -0.000373751 -0.000449757 -0.000058341 29 6 -0.000114915 0.000215180 0.000187900 30 6 0.000018984 -0.000138936 0.000483177 31 6 0.000175915 -0.000058097 -0.000252600 32 6 -0.000254670 -0.000165259 -0.000393273 33 6 0.000382565 0.000052060 -0.000071385 34 1 -0.000076929 0.000046450 -0.000106338 35 1 0.000044428 0.000056628 0.000201801 36 1 -0.000049799 0.000123973 0.000104484 37 1 -0.000001441 0.000194188 -0.000128575 38 1 -0.000173149 -0.000214220 -0.000478105 39 6 -0.000154995 -0.004776705 0.000594248 40 6 0.000658216 0.000999636 0.000368219 41 6 -0.000518865 0.000062572 0.000428936 42 6 0.000056349 0.000053494 0.000377183 43 6 0.000361241 -0.000005088 -0.000332277 44 6 -0.000725547 0.000223754 -0.000169098 45 1 -0.000070918 -0.000253357 -0.000095128 46 1 0.000198118 0.000026010 0.000131963 47 1 0.000132977 -0.000040270 -0.000057228 48 1 0.000174007 -0.000015113 -0.000147804 49 1 0.000358633 -0.000172110 0.000198671 50 6 0.001614238 0.000712159 0.001046860 51 6 -0.001220673 0.000085013 -0.000448237 52 6 -0.000411308 -0.000172883 0.000785339 53 6 0.000692023 -0.000265705 -0.000579635 54 6 -0.000131552 0.000854744 -0.000187930 55 6 0.000059386 -0.000586864 0.000399752 56 1 -0.000343243 0.000004631 -0.000178456 57 1 -0.000160902 -0.000011693 0.000102944 58 1 -0.000127887 -0.000240384 -0.000048826 59 1 0.000153490 -0.000138345 0.000053212 60 1 0.000094658 -0.000072628 0.000042104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005346302 RMS 0.000809420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568404 RMS 0.000340093 Search for a local minimum. Step number 14 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -2.46D-03 DEPred=-2.46D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 5.0255D+00 1.8934D+00 Trust test= 1.00D+00 RLast= 6.31D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00304 0.00439 0.00531 0.00644 Eigenvalues --- 0.00714 0.00881 0.01022 0.01501 0.01573 Eigenvalues --- 0.01788 0.01856 0.01971 0.02187 0.02463 Eigenvalues --- 0.02590 0.02743 0.02817 0.02828 0.02837 Eigenvalues --- 0.02841 0.02847 0.02850 0.02850 0.02851 Eigenvalues --- 0.02853 0.02855 0.02856 0.02857 0.02857 Eigenvalues --- 0.02858 0.02858 0.02859 0.02859 0.02860 Eigenvalues --- 0.02860 0.02861 0.02862 0.02862 0.02862 Eigenvalues --- 0.02863 0.02864 0.02865 0.02865 0.02882 Eigenvalues --- 0.02912 0.02981 0.03366 0.04189 0.04608 Eigenvalues --- 0.04837 0.05395 0.05482 0.05543 0.05618 Eigenvalues --- 0.05678 0.06266 0.06725 0.07857 0.08367 Eigenvalues --- 0.10053 0.11370 0.13683 0.13842 0.14228 Eigenvalues --- 0.15102 0.15657 0.15957 0.15990 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16047 0.16069 0.16107 0.16222 0.16987 Eigenvalues --- 0.20104 0.21565 0.21923 0.21998 0.22000 Eigenvalues --- 0.22000 0.22003 0.22010 0.22030 0.22055 Eigenvalues --- 0.22202 0.22964 0.23074 0.23380 0.23489 Eigenvalues --- 0.23794 0.23935 0.24307 0.24947 0.25035 Eigenvalues --- 0.25222 0.25656 0.27059 0.27477 0.28760 Eigenvalues --- 0.29006 0.29880 0.31262 0.31806 0.31853 Eigenvalues --- 0.32076 0.32150 0.32215 0.32245 0.32269 Eigenvalues --- 0.32436 0.32603 0.33243 0.33249 0.33255 Eigenvalues --- 0.33259 0.33262 0.33264 0.33269 0.33272 Eigenvalues --- 0.33285 0.33296 0.33309 0.33340 0.33405 Eigenvalues --- 0.33466 0.33564 0.33631 0.33680 0.34086 Eigenvalues --- 0.37300 0.41252 0.43359 0.50216 0.50440 Eigenvalues --- 0.50503 0.50559 0.50667 0.50679 0.50987 Eigenvalues --- 0.51292 0.52315 0.55730 0.56055 0.56326 Eigenvalues --- 0.56537 0.56595 0.56679 0.56700 0.56735 Eigenvalues --- 0.56759 0.56792 0.56818 0.56828 0.56866 Eigenvalues --- 0.56880 0.57121 0.58421 0.99780 RFO step: Lambda=-7.99562417D-04 EMin= 1.21915440D-03 Quartic linear search produced a step of 0.34311. Iteration 1 RMS(Cart)= 0.11853204 RMS(Int)= 0.00197806 Iteration 2 RMS(Cart)= 0.00527267 RMS(Int)= 0.00051222 Iteration 3 RMS(Cart)= 0.00001488 RMS(Int)= 0.00051220 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00051220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15603 0.00066 -0.01379 0.00307 -0.01140 3.14463 R2 4.08260 -0.00125 0.01409 0.00525 0.01806 4.10065 R3 3.46863 0.00056 0.00288 -0.00222 0.00066 3.46930 R4 3.58972 -0.00082 -0.00719 0.00933 0.00214 3.59186 R5 3.53156 -0.00051 -0.00042 -0.00638 -0.00681 3.52475 R6 2.75821 0.00089 0.00080 0.00702 0.00912 2.76732 R7 2.85796 0.00002 -0.00071 -0.00339 -0.00276 2.85520 R8 2.06888 -0.00033 0.00207 -0.00236 -0.00029 2.06859 R9 2.86180 -0.00037 0.00209 -0.00231 -0.00022 2.86158 R10 2.79327 -0.00073 -0.00140 -0.00531 -0.00670 2.78657 R11 2.05856 -0.00035 0.00086 -0.00255 -0.00169 2.05687 R12 2.30603 0.00013 0.00017 0.00006 0.00023 2.30626 R13 2.58321 -0.00073 0.00212 0.00026 0.00238 2.58559 R14 2.72523 0.00019 0.00218 -0.00217 0.00001 2.72523 R15 2.86867 0.00003 -0.00013 0.00054 0.00042 2.86909 R16 2.06883 -0.00009 0.00057 -0.00050 0.00007 2.06890 R17 2.07039 -0.00027 0.00083 -0.00145 -0.00062 2.06977 R18 2.07003 -0.00005 0.00050 -0.00034 0.00016 2.07020 R19 2.06949 -0.00017 0.00060 -0.00084 -0.00025 2.06924 R20 2.07046 0.00004 0.00015 0.00007 0.00023 2.07068 R21 2.64082 0.00021 0.00048 -0.00020 0.00028 2.64111 R22 2.65125 -0.00027 0.00053 -0.00035 0.00018 2.65142 R23 2.64114 -0.00004 0.00048 -0.00009 0.00039 2.64153 R24 2.05093 -0.00032 0.00139 -0.00198 -0.00058 2.05034 R25 2.63436 0.00019 0.00040 -0.00037 0.00003 2.63439 R26 2.05502 -0.00020 0.00114 -0.00130 -0.00017 2.05485 R27 2.64169 -0.00016 0.00082 -0.00057 0.00025 2.64194 R28 2.05425 -0.00016 0.00110 -0.00120 -0.00010 2.05415 R29 2.63230 0.00019 0.00038 -0.00028 0.00009 2.63239 R30 2.05468 -0.00018 0.00105 -0.00120 -0.00015 2.05453 R31 2.05647 -0.00016 0.00105 -0.00123 -0.00018 2.05628 R32 2.65031 -0.00015 0.00072 0.00037 0.00109 2.65141 R33 2.64853 0.00028 -0.00091 0.00021 -0.00069 2.64784 R34 2.63468 -0.00013 0.00036 -0.00123 -0.00087 2.63382 R35 2.05301 -0.00051 0.00289 -0.00235 0.00054 2.05355 R36 2.63666 0.00021 0.00110 0.00019 0.00127 2.63793 R37 2.05369 -0.00023 0.00126 -0.00140 -0.00014 2.05354 R38 2.63719 0.00001 -0.00014 -0.00016 -0.00031 2.63688 R39 2.05382 -0.00015 0.00090 -0.00107 -0.00017 2.05365 R40 2.63794 0.00012 0.00183 -0.00041 0.00143 2.63937 R41 2.05459 -0.00021 0.00133 -0.00145 -0.00012 2.05447 R42 2.05052 0.00010 -0.00088 0.00118 0.00031 2.05083 R43 2.65046 0.00030 -0.00363 0.00281 -0.00080 2.64966 R44 2.65658 0.00018 -0.00086 0.00079 -0.00005 2.65653 R45 2.64238 0.00004 0.00291 -0.00082 0.00209 2.64446 R46 2.04603 0.00037 -0.00062 0.00022 -0.00040 2.04564 R47 2.63371 -0.00003 -0.00095 0.00009 -0.00089 2.63282 R48 2.05517 -0.00020 0.00115 -0.00127 -0.00012 2.05505 R49 2.63879 0.00054 0.00007 0.00104 0.00108 2.63987 R50 2.05444 -0.00014 0.00104 -0.00106 -0.00002 2.05442 R51 2.63434 -0.00038 0.00113 -0.00182 -0.00069 2.63365 R52 2.05487 -0.00023 0.00131 -0.00151 -0.00020 2.05467 R53 2.05314 0.00010 -0.00240 0.00279 0.00040 2.05354 R54 2.64924 0.00018 0.00156 -0.00167 -0.00004 2.64920 R55 2.65737 -0.00027 0.00064 0.00068 0.00139 2.65876 R56 2.64152 -0.00047 0.00134 -0.00102 0.00031 2.64184 R57 2.04955 -0.00004 0.00070 -0.00107 -0.00037 2.04918 R58 2.63187 0.00065 -0.00034 0.00055 0.00015 2.63201 R59 2.05409 -0.00019 0.00103 -0.00125 -0.00021 2.05387 R60 2.64232 -0.00048 0.00108 -0.00073 0.00029 2.64261 R61 2.05416 -0.00017 0.00112 -0.00119 -0.00007 2.05409 R62 2.63222 0.00042 0.00071 -0.00055 0.00017 2.63240 R63 2.05427 -0.00018 0.00123 -0.00136 -0.00013 2.05414 R64 2.05022 -0.00018 0.00153 -0.00103 0.00050 2.05072 A1 1.25633 0.00045 0.00054 -0.00180 0.00026 1.25659 A2 1.99667 0.00061 0.01721 0.01890 0.03652 2.03319 A3 1.58575 -0.00130 0.00633 -0.00609 0.00296 1.58871 A4 2.28086 -0.00049 -0.02389 -0.03035 -0.05510 2.22576 A5 1.67437 0.00025 -0.00789 -0.01930 -0.02589 1.64848 A6 2.81589 -0.00077 0.01715 0.00724 0.02089 2.83678 A7 1.58063 -0.00013 -0.00006 0.01930 0.01911 1.59975 A8 1.70871 0.00020 -0.01282 -0.00637 -0.01742 1.69129 A9 1.97249 0.00005 0.00630 0.01379 0.02043 1.99292 A10 1.66620 0.00053 0.00443 0.00267 0.00443 1.67064 A11 1.82325 -0.00078 0.00316 0.00072 0.00234 1.82559 A12 1.75462 -0.00001 0.00301 -0.00149 0.00223 1.75685 A13 1.87497 0.00006 -0.00525 -0.00164 -0.00677 1.86820 A14 1.94600 -0.00003 -0.00079 -0.00087 -0.00220 1.94380 A15 1.92430 0.00006 -0.00044 0.00114 0.00093 1.92523 A16 2.03498 -0.00005 0.00153 0.00144 0.00240 2.03738 A17 1.91795 -0.00002 0.00136 0.00094 0.00237 1.92032 A18 1.44539 0.00032 -0.00644 0.00269 -0.00453 1.44086 A19 2.07448 -0.00017 -0.00522 -0.00771 -0.01284 2.06164 A20 1.90618 0.00002 0.00301 0.00599 0.00945 1.91563 A21 2.01350 0.00009 0.00340 -0.00277 0.00062 2.01412 A22 2.00652 -0.00031 -0.00134 -0.00001 -0.00099 2.00553 A23 1.96406 0.00007 0.00379 0.00182 0.00537 1.96943 A24 2.19749 0.00059 0.00085 0.00330 0.00410 2.20159 A25 1.95920 -0.00123 0.00333 -0.00878 -0.00551 1.95369 A26 2.12604 0.00063 -0.00428 0.00506 0.00072 2.12676 A27 2.01683 0.00022 -0.00019 0.00111 0.00092 2.01775 A28 1.87801 0.00000 0.00057 -0.00023 0.00032 1.87833 A29 1.90248 -0.00004 0.00303 -0.00114 0.00189 1.90436 A30 1.90197 -0.00002 -0.00553 0.00201 -0.00353 1.89844 A31 1.95125 0.00012 0.00037 0.00103 0.00139 1.95264 A32 1.95481 -0.00011 -0.00038 -0.00124 -0.00163 1.95318 A33 1.87452 0.00004 0.00188 -0.00040 0.00149 1.87602 A34 1.93957 0.00017 -0.00025 0.00140 0.00115 1.94072 A35 1.93554 -0.00017 -0.00091 -0.00073 -0.00164 1.93390 A36 1.91788 0.00007 0.00086 -0.00002 0.00084 1.91871 A37 1.89074 -0.00003 0.00044 -0.00027 0.00017 1.89091 A38 1.88772 -0.00005 0.00011 0.00006 0.00017 1.88789 A39 1.89099 0.00000 -0.00023 -0.00047 -0.00070 1.89029 A40 2.14106 0.00012 -0.00029 0.00207 0.00178 2.14283 A41 2.06703 -0.00017 0.00041 -0.00184 -0.00143 2.06560 A42 2.07504 0.00005 -0.00010 -0.00022 -0.00032 2.07472 A43 2.10203 -0.00006 0.00060 -0.00036 0.00024 2.10228 A44 2.08429 0.00007 0.00018 0.00047 0.00065 2.08495 A45 2.09684 -0.00001 -0.00078 -0.00011 -0.00089 2.09595 A46 2.10083 0.00001 -0.00061 0.00059 -0.00002 2.10081 A47 2.08670 0.00002 0.00042 -0.00038 0.00004 2.08674 A48 2.09565 -0.00004 0.00019 -0.00022 -0.00003 2.09563 A49 2.08564 -0.00003 0.00018 -0.00041 -0.00023 2.08541 A50 2.09946 0.00004 -0.00026 0.00048 0.00022 2.09969 A51 2.09808 -0.00001 0.00008 -0.00007 0.00001 2.09808 A52 2.09658 0.00003 0.00022 0.00004 0.00026 2.09683 A53 2.09658 -0.00002 -0.00007 -0.00010 -0.00016 2.09642 A54 2.09002 -0.00001 -0.00015 0.00006 -0.00009 2.08993 A55 2.10622 0.00000 -0.00028 0.00036 0.00008 2.10630 A56 2.08392 -0.00004 0.00006 -0.00032 -0.00026 2.08366 A57 2.09304 0.00004 0.00022 -0.00004 0.00019 2.09322 A58 2.04488 0.00024 0.00177 -0.00576 -0.00407 2.04080 A59 2.15628 -0.00021 -0.00067 0.00390 0.00314 2.15941 A60 2.08201 -0.00003 -0.00083 0.00182 0.00095 2.08297 A61 2.09935 0.00008 0.00061 -0.00089 -0.00028 2.09908 A62 2.09211 0.00013 -0.00035 0.00118 0.00080 2.09291 A63 2.09173 -0.00020 -0.00023 -0.00029 -0.00055 2.09118 A64 2.09898 -0.00000 0.00030 -0.00041 -0.00010 2.09888 A65 2.08632 -0.00002 0.00004 0.00025 0.00029 2.08661 A66 2.09787 0.00002 -0.00035 0.00017 -0.00018 2.09769 A67 2.08883 0.00005 -0.00097 0.00103 0.00005 2.08888 A68 2.09776 -0.00008 0.00046 -0.00086 -0.00040 2.09735 A69 2.09659 0.00003 0.00054 -0.00017 0.00036 2.09695 A70 2.10011 -0.00011 0.00035 -0.00003 0.00033 2.10044 A71 2.09714 0.00009 0.00003 0.00032 0.00035 2.09749 A72 2.08592 0.00002 -0.00040 -0.00028 -0.00068 2.08524 A73 2.09707 0.00002 0.00054 -0.00152 -0.00097 2.09611 A74 2.10219 0.00005 -0.00061 0.00120 0.00056 2.10276 A75 2.08391 -0.00007 0.00010 0.00033 0.00040 2.08432 A76 2.17145 -0.00257 -0.00604 0.00931 0.00304 2.17450 A77 2.05551 0.00214 0.00318 -0.00705 -0.00410 2.05141 A78 2.05474 0.00044 0.00384 -0.00164 0.00210 2.05684 A79 2.11108 -0.00003 -0.00124 0.00065 -0.00055 2.11053 A80 2.08684 -0.00018 -0.00030 0.00174 0.00141 2.08825 A81 2.08526 0.00021 0.00156 -0.00239 -0.00086 2.08440 A82 2.10276 -0.00036 -0.00105 -0.00025 -0.00130 2.10146 A83 2.08540 0.00007 0.00377 -0.00220 0.00157 2.08698 A84 2.09501 0.00029 -0.00272 0.00245 -0.00027 2.09474 A85 2.08278 0.00026 0.00092 0.00020 0.00109 2.08388 A86 2.10026 -0.00009 -0.00020 -0.00012 -0.00031 2.09995 A87 2.10014 -0.00017 -0.00071 -0.00008 -0.00078 2.09936 A88 2.09451 0.00019 0.00051 -0.00010 0.00042 2.09492 A89 2.09793 -0.00002 -0.00294 0.00178 -0.00117 2.09676 A90 2.09075 -0.00017 0.00244 -0.00168 0.00075 2.09150 A91 2.12039 -0.00050 -0.00289 0.00118 -0.00168 2.11872 A92 2.09279 0.00034 0.00049 -0.00068 -0.00024 2.09254 A93 2.07000 0.00016 0.00249 -0.00051 0.00193 2.07193 A94 2.10214 -0.00086 -0.00206 0.00106 -0.00158 2.10056 A95 2.10722 0.00055 0.00647 -0.00181 0.00411 2.11133 A96 2.06964 0.00034 -0.00239 0.00317 0.00051 2.07015 A97 2.10622 -0.00014 0.00209 -0.00261 -0.00040 2.10582 A98 2.09645 -0.00003 0.00046 -0.00001 0.00038 2.09683 A99 2.08050 0.00017 -0.00255 0.00266 0.00004 2.08054 A100 2.09827 -0.00001 -0.00087 0.00100 0.00012 2.09839 A101 2.08586 -0.00002 0.00066 -0.00111 -0.00046 2.08540 A102 2.09904 0.00004 0.00022 0.00010 0.00032 2.09936 A103 2.08679 0.00002 -0.00040 0.00071 0.00024 2.08703 A104 2.09836 0.00006 0.00036 -0.00003 0.00035 2.09871 A105 2.09789 -0.00008 -0.00000 -0.00059 -0.00056 2.09733 A106 2.09962 0.00007 0.00067 -0.00074 -0.00006 2.09956 A107 2.09669 -0.00003 -0.00027 0.00012 -0.00016 2.09653 A108 2.08657 -0.00004 -0.00045 0.00067 0.00021 2.08678 A109 2.10438 -0.00027 0.00065 -0.00120 -0.00044 2.10393 A110 2.09739 0.00013 -0.00049 0.00084 0.00025 2.09764 A111 2.08085 0.00015 -0.00034 0.00052 0.00008 2.08093 D1 -0.05571 -0.00010 0.00204 0.00108 0.00250 -0.05322 D2 1.48692 0.00018 -0.01236 -0.02832 -0.04019 1.44673 D3 -3.06704 -0.00014 -0.02223 -0.03649 -0.05487 -3.12191 D4 -1.35731 -0.00063 -0.01321 -0.04235 -0.05388 -1.41119 D5 0.05247 0.00012 -0.00189 -0.00085 -0.00214 0.05034 D6 2.06061 0.00038 -0.00231 -0.00345 -0.00530 2.05531 D7 -1.93702 0.00034 0.00154 -0.00182 0.00026 -1.93676 D8 -1.93306 -0.00044 -0.02240 -0.02676 -0.04877 -1.98183 D9 0.07507 -0.00018 -0.02281 -0.02937 -0.05193 0.02314 D10 2.36063 -0.00021 -0.01897 -0.02773 -0.04638 2.31426 D11 0.47044 -0.00101 -0.05585 -0.11865 -0.17500 0.29543 D12 2.47857 -0.00075 -0.05627 -0.12126 -0.17817 2.30040 D13 -1.51905 -0.00078 -0.05243 -0.11962 -0.17261 -1.69167 D14 2.37421 -0.00048 -0.02827 -0.04183 -0.06979 2.30442 D15 -1.90084 -0.00023 -0.02869 -0.04444 -0.07296 -1.97380 D16 0.38472 -0.00026 -0.02484 -0.04281 -0.06740 0.31732 D17 0.17003 -0.00045 0.02585 0.05718 0.08376 0.25379 D18 -2.97813 -0.00047 0.03857 0.04857 0.08788 -2.89025 D19 1.44208 0.00013 0.02309 0.04608 0.06987 1.51196 D20 -1.70607 0.00011 0.03581 0.03747 0.07399 -1.63208 D21 -1.48039 0.00079 0.02121 0.06361 0.08279 -1.39760 D22 1.65464 0.00077 0.03393 0.05499 0.08690 1.74154 D23 3.06781 0.00010 0.02059 0.06062 0.08179 -3.13359 D24 -0.08035 0.00008 0.03330 0.05201 0.08590 0.00555 D25 0.07237 -0.00011 0.01584 0.02135 0.03639 0.10876 D26 -3.00942 -0.00039 0.00096 0.00892 0.00916 -3.00025 D27 -0.32397 0.00090 0.06632 0.13264 0.19982 -0.12415 D28 2.87744 0.00062 0.05144 0.12020 0.17259 3.05002 D29 2.07573 0.00032 0.03346 0.03901 0.07238 2.14810 D30 -1.00606 0.00004 0.01859 0.02658 0.04514 -0.96091 D31 -2.21441 0.00051 0.03872 0.05257 0.09117 -2.12325 D32 0.98699 0.00023 0.02384 0.04014 0.06394 1.05092 D33 -1.03674 0.00047 -0.03194 -0.03255 -0.06550 -1.10224 D34 2.00526 0.00085 -0.01350 -0.00372 -0.01812 1.98713 D35 -2.19662 -0.00019 -0.04240 -0.05914 -0.09996 -2.29658 D36 0.84537 0.00018 -0.02396 -0.03031 -0.05259 0.79279 D37 2.39899 -0.00041 -0.03422 -0.04724 -0.08146 2.31753 D38 -0.84220 -0.00003 -0.01578 -0.01841 -0.03408 -0.87629 D39 0.63631 -0.00088 -0.02324 -0.04392 -0.06794 0.56837 D40 -2.60488 -0.00050 -0.00480 -0.01509 -0.02057 -2.62545 D41 0.07702 0.00013 -0.00244 -0.00137 -0.00302 0.07400 D42 -1.93542 0.00004 -0.00143 -0.00140 -0.00262 -1.93804 D43 2.24539 0.00005 0.00078 -0.00099 0.00008 2.24547 D44 -0.05808 -0.00013 0.00234 0.00108 0.00272 -0.05536 D45 -2.12795 -0.00011 0.01075 0.00870 0.01906 -2.10889 D46 1.82500 0.00003 0.00270 0.00890 0.01110 1.83610 D47 1.91696 -0.00005 -0.00226 -0.00107 -0.00349 1.91347 D48 -0.15291 -0.00003 0.00614 0.00655 0.01285 -0.14006 D49 -2.48315 0.00011 -0.00190 0.00675 0.00489 -2.47825 D50 -2.16398 -0.00006 0.00048 0.00244 0.00264 -2.16134 D51 2.04933 -0.00004 0.00888 0.01006 0.01898 2.06831 D52 -0.28090 0.00010 0.00084 0.01026 0.01102 -0.26988 D53 -0.20840 -0.00013 0.00084 0.00088 0.00162 -0.20678 D54 2.94481 -0.00008 -0.00086 -0.00010 -0.00106 2.94375 D55 1.79243 -0.00021 0.00518 -0.00074 0.00450 1.79693 D56 -1.33755 -0.00015 0.00347 -0.00171 0.00182 -1.33573 D57 -2.28536 -0.00017 0.00700 0.00286 0.00990 -2.27546 D58 0.86785 -0.00012 0.00530 0.00188 0.00722 0.87507 D59 -1.42817 -0.00013 -0.01044 -0.01187 -0.02187 -1.45004 D60 1.68126 -0.00046 -0.01451 -0.02651 -0.04060 1.64065 D61 0.24604 0.00025 -0.01929 -0.01426 -0.03399 0.21205 D62 -2.92772 -0.00009 -0.02337 -0.02890 -0.05273 -2.98045 D63 2.59558 -0.00007 -0.01386 -0.01522 -0.02904 2.56654 D64 -0.57818 -0.00040 -0.01794 -0.02985 -0.04778 -0.62596 D65 -3.09416 0.00038 0.00866 0.02079 0.02942 -3.06474 D66 0.01677 0.00007 0.00484 0.00682 0.01169 0.02845 D67 -3.08930 -0.00019 -0.00675 -0.00782 -0.01457 -3.10387 D68 -0.97013 -0.00006 -0.00423 -0.00737 -0.01159 -0.98172 D69 1.07070 -0.00004 -0.00336 -0.00736 -0.01073 1.05997 D70 -1.10527 0.00020 0.00003 0.03570 0.03573 -1.06954 D71 0.99895 0.00016 -0.00020 0.03581 0.03561 1.03456 D72 3.08919 0.00011 -0.00051 0.03475 0.03424 3.12342 D73 3.08950 0.00016 -0.00426 0.03663 0.03237 3.12187 D74 -1.08947 0.00013 -0.00449 0.03674 0.03225 -1.05722 D75 1.00077 0.00008 -0.00480 0.03568 0.03088 1.03165 D76 0.98466 0.00010 -0.00667 0.03728 0.03061 1.01527 D77 3.08887 0.00007 -0.00690 0.03739 0.03050 3.11937 D78 -1.10407 0.00002 -0.00721 0.03633 0.02912 -1.07495 D79 -3.12227 0.00005 -0.00274 -0.00106 -0.00381 -3.12608 D80 0.02640 0.00008 -0.00314 -0.00272 -0.00586 0.02054 D81 0.00766 -0.00000 -0.00103 -0.00009 -0.00112 0.00654 D82 -3.12686 0.00002 -0.00142 -0.00175 -0.00317 -3.13003 D83 3.12211 -0.00006 0.00294 0.00112 0.00406 3.12617 D84 -0.02180 -0.00002 0.00289 0.00230 0.00519 -0.01660 D85 -0.00831 -0.00001 0.00131 0.00016 0.00147 -0.00685 D86 3.13096 0.00003 0.00126 0.00135 0.00261 3.13357 D87 -0.00214 0.00001 0.00038 -0.00040 -0.00001 -0.00216 D88 -3.13985 0.00000 -0.00006 -0.00054 -0.00060 -3.14045 D89 3.13232 -0.00002 0.00079 0.00128 0.00206 3.13438 D90 -0.00539 -0.00002 0.00034 0.00113 0.00147 -0.00392 D91 -0.00285 -0.00000 0.00001 0.00080 0.00081 -0.00204 D92 -3.13996 0.00001 -0.00025 0.00068 0.00044 -3.13952 D93 3.13483 0.00001 0.00046 0.00095 0.00141 3.13624 D94 -0.00228 0.00001 0.00021 0.00083 0.00103 -0.00124 D95 0.00220 -0.00001 0.00026 -0.00073 -0.00047 0.00174 D96 -3.13592 0.00000 -0.00059 -0.00073 -0.00132 -3.13723 D97 3.13932 -0.00002 0.00052 -0.00061 -0.00009 3.13923 D98 0.00120 -0.00001 -0.00034 -0.00061 -0.00094 0.00025 D99 0.00343 0.00002 -0.00093 0.00025 -0.00068 0.00275 D100 -3.13584 -0.00002 -0.00088 -0.00094 -0.00182 -3.13766 D101 3.14156 0.00000 -0.00008 0.00025 0.00017 -3.14145 D102 0.00230 -0.00004 -0.00003 -0.00094 -0.00098 0.00132 D103 3.13269 0.00001 0.00996 -0.00994 0.00003 3.13272 D104 -0.00895 0.00006 0.00509 -0.01215 -0.00706 -0.01601 D105 -0.00263 0.00003 -0.00219 -0.00172 -0.00390 -0.00653 D106 3.13891 0.00008 -0.00706 -0.00393 -0.01100 3.12792 D107 -3.13446 0.00003 -0.01055 0.01269 0.00216 -3.13231 D108 0.00478 -0.00003 -0.01675 0.01749 0.00077 0.00554 D109 0.00043 0.00001 0.00248 0.00388 0.00635 0.00678 D110 3.13967 -0.00005 -0.00371 0.00868 0.00496 -3.13855 D111 0.00255 -0.00002 0.00092 -0.00209 -0.00117 0.00138 D112 3.13780 0.00001 0.00052 -0.00046 0.00006 3.13787 D113 -3.13899 -0.00007 0.00579 0.00012 0.00592 -3.13307 D114 -0.00374 -0.00004 0.00539 0.00175 0.00715 0.00341 D115 -0.00025 -0.00003 0.00007 0.00373 0.00380 0.00355 D116 3.13849 0.00004 0.00439 0.00164 0.00602 -3.13867 D117 -3.13546 -0.00006 0.00048 0.00209 0.00256 -3.13290 D118 0.00328 0.00001 0.00479 -0.00001 0.00478 0.00807 D119 -0.00195 0.00007 0.00022 -0.00156 -0.00134 -0.00329 D120 -3.13683 0.00002 0.00283 -0.00455 -0.00172 -3.13855 D121 -3.14070 -0.00001 -0.00409 0.00053 -0.00356 3.13893 D122 0.00761 -0.00005 -0.00148 -0.00246 -0.00394 0.00367 D123 0.00185 -0.00005 -0.00150 -0.00226 -0.00376 -0.00191 D124 -3.13741 0.00000 0.00462 -0.00701 -0.00238 -3.13979 D125 3.13677 -0.00001 -0.00409 0.00071 -0.00338 3.13340 D126 -0.00249 0.00005 0.00203 -0.00404 -0.00200 -0.00449 D127 -3.09831 -0.00027 -0.01043 -0.00890 -0.01931 -3.11762 D128 0.04246 -0.00031 -0.01412 -0.00784 -0.02195 0.02051 D129 -0.01650 0.00006 0.00440 0.00336 0.00780 -0.00870 D130 3.12427 0.00002 0.00071 0.00442 0.00516 3.12944 D131 3.09747 0.00012 0.00858 0.01067 0.01937 3.11683 D132 -0.04937 0.00021 0.01542 0.00784 0.02335 -0.02602 D133 0.01161 -0.00003 -0.00468 -0.00131 -0.00604 0.00557 D134 -3.13523 0.00006 0.00216 -0.00415 -0.00206 -3.13728 D135 0.01141 -0.00007 -0.00274 -0.00143 -0.00415 0.00726 D136 -3.13620 -0.00003 -0.00226 -0.00107 -0.00332 -3.13952 D137 -3.12936 -0.00003 0.00093 -0.00249 -0.00152 -3.13089 D138 0.00620 0.00001 0.00142 -0.00212 -0.00069 0.00552 D139 -0.00081 0.00002 0.00107 -0.00262 -0.00156 -0.00236 D140 3.13736 0.00001 -0.00162 0.00016 -0.00148 3.13588 D141 -3.13634 -0.00002 0.00055 -0.00296 -0.00240 -3.13874 D142 0.00182 -0.00003 -0.00214 -0.00019 -0.00232 -0.00050 D143 -0.00410 0.00002 -0.00129 0.00463 0.00333 -0.00077 D144 3.13639 -0.00001 -0.00292 0.00397 0.00105 3.13744 D145 3.14092 0.00003 0.00140 0.00186 0.00325 -3.13901 D146 -0.00178 -0.00000 -0.00023 0.00119 0.00097 -0.00080 D147 -0.00146 -0.00001 0.00324 -0.00269 0.00055 -0.00091 D148 -3.13788 -0.00010 -0.00349 0.00010 -0.00338 -3.14126 D149 3.14123 0.00001 0.00485 -0.00203 0.00282 -3.13913 D150 0.00481 -0.00007 -0.00188 0.00077 -0.00111 0.00371 D151 3.06848 0.00021 0.02284 0.01481 0.03742 3.10590 D152 -0.08079 0.00029 0.02274 0.02021 0.04276 -0.03803 D153 0.02436 -0.00017 0.00402 -0.01313 -0.00905 0.01531 D154 -3.12490 -0.00009 0.00393 -0.00773 -0.00372 -3.12862 D155 -3.10079 -0.00020 -0.02454 -0.01768 -0.04236 3.14003 D156 0.00429 -0.00000 -0.03323 -0.01241 -0.04574 -0.04144 D157 -0.05698 0.00010 -0.00642 0.01052 0.00408 -0.05290 D158 3.04811 0.00030 -0.01511 0.01579 0.00071 3.04882 D159 0.01696 0.00016 0.00131 0.00780 0.00905 0.02601 D160 -3.13062 0.00009 0.00085 0.00521 0.00604 -3.12457 D161 -3.11703 0.00008 0.00139 0.00246 0.00377 -3.11327 D162 0.01858 0.00000 0.00093 -0.00013 0.00076 0.01934 D163 -0.02616 -0.00006 -0.00431 0.00043 -0.00388 -0.03003 D164 3.13386 -0.00018 -0.00093 -0.00499 -0.00589 3.12797 D165 3.12146 0.00002 -0.00385 0.00305 -0.00084 3.12062 D166 -0.00171 -0.00010 -0.00047 -0.00237 -0.00286 -0.00456 D167 -0.00640 -0.00002 0.00192 -0.00306 -0.00110 -0.00750 D168 -3.12108 -0.00012 0.00435 -0.00518 -0.00083 -3.12191 D169 3.11677 0.00010 -0.00145 0.00236 0.00093 3.11770 D170 0.00208 -0.00000 0.00097 0.00024 0.00120 0.00328 D171 0.04854 -0.00001 0.00356 -0.00262 0.00093 0.04947 D172 -3.05689 -0.00020 0.01217 -0.00785 0.00427 -3.05262 D173 -3.11981 0.00009 0.00115 -0.00052 0.00066 -3.11915 D174 0.05795 -0.00010 0.00976 -0.00574 0.00400 0.06194 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.512023 0.001800 NO RMS Displacement 0.120911 0.001200 NO Predicted change in Energy=-8.080858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.452975 -0.474896 -0.158297 2 8 0 0.730264 -0.978802 -1.214301 3 6 0 1.755744 0.064280 -1.144635 4 6 0 1.183147 0.947182 -0.060448 5 6 0 0.916055 2.342341 -0.456186 6 8 0 0.915123 2.779752 -1.595526 7 8 0 0.594051 3.125774 0.618346 8 6 0 0.220553 4.484093 0.309780 9 6 0 -0.044168 5.197678 1.623484 10 1 0 -0.867501 4.726384 2.171324 11 1 0 0.846442 5.183056 2.260363 12 1 0 -0.314167 6.242483 1.433312 13 1 0 1.028748 4.958280 -0.256418 14 1 0 -0.666302 4.468489 -0.332772 15 1 0 1.680857 0.869608 0.904429 16 1 0 1.746230 0.588173 -2.105732 17 6 0 3.126707 -0.525886 -0.889273 18 6 0 3.318390 -1.856400 -0.506765 19 6 0 4.605341 -2.345816 -0.265556 20 6 0 5.714079 -1.512572 -0.406275 21 6 0 5.530078 -0.181874 -0.793489 22 6 0 4.247539 0.305591 -1.034164 23 1 0 4.108492 1.340879 -1.338945 24 1 0 6.387844 0.475870 -0.910288 25 1 0 6.714540 -1.894777 -0.220304 26 1 0 4.737862 -3.383746 0.030308 27 1 0 2.459184 -2.510682 -0.402388 28 6 0 -1.663120 0.744519 -0.805602 29 6 0 -1.703190 0.922990 -2.196691 30 6 0 -2.603081 1.823629 -2.763789 31 6 0 -3.470567 2.556503 -1.952007 32 6 0 -3.430367 2.386789 -0.567573 33 6 0 -2.530766 1.486120 0.007119 34 1 0 -2.513429 1.364736 1.085420 35 1 0 -4.104278 2.951343 0.072024 36 1 0 -4.173540 3.256367 -2.395892 37 1 0 -2.621809 1.955279 -3.842310 38 1 0 -1.025650 0.362035 -2.834786 39 6 0 -1.483332 -2.031470 -0.516370 40 6 0 -1.051946 -3.107592 -1.304949 41 6 0 -1.886596 -4.205538 -1.541945 42 6 0 -3.170601 -4.244573 -1.002605 43 6 0 -3.618064 -3.177915 -0.219336 44 6 0 -2.782551 -2.087905 0.017533 45 1 0 -3.152356 -1.270068 0.630125 46 1 0 -4.619293 -3.194117 0.204301 47 1 0 -3.819755 -5.095824 -1.192006 48 1 0 -1.528876 -5.029171 -2.155366 49 1 0 -0.060882 -3.089207 -1.739999 50 6 0 -0.473839 -0.660970 1.697499 51 6 0 -0.492839 -1.935275 2.281530 52 6 0 -0.465630 -2.082809 3.671456 53 6 0 -0.450426 -0.960123 4.495617 54 6 0 -0.426030 0.315746 3.923684 55 6 0 -0.407942 0.464816 2.538798 56 1 0 -0.305028 1.458118 2.114061 57 1 0 -0.395522 1.197616 4.558467 58 1 0 -0.442058 -1.074450 5.576534 59 1 0 -0.464941 -3.080052 4.103637 60 1 0 -0.531165 -2.820313 1.656138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327586 0.1224687 0.0958066 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3617.8661731293 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.57D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997572 -0.025713 -0.003142 -0.064651 Ang= -7.99 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34409715 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003034144 0.005661674 -0.002888350 2 8 -0.001459291 0.000448584 0.001927760 3 6 0.000132124 0.000621228 0.000519243 4 6 -0.002813917 -0.001432838 0.000825236 5 6 0.000231218 -0.000835622 -0.001472894 6 8 0.000286099 0.000241032 0.000097893 7 8 -0.000224581 0.000839498 0.001268297 8 6 -0.000591867 -0.000410242 -0.000315302 9 6 0.000177910 0.000099074 0.000199087 10 1 0.000009761 -0.000004861 0.000295638 11 1 0.000033876 0.000020759 -0.000184655 12 1 -0.000029565 -0.000008202 0.000036509 13 1 -0.000010659 0.000283423 -0.000054200 14 1 0.000224967 -0.000058652 -0.000042664 15 1 0.000309118 -0.000084244 -0.000305043 16 1 0.000349742 0.000426910 -0.000081600 17 6 0.000088865 -0.000573667 0.000188800 18 6 -0.000094405 0.000410963 -0.000312706 19 6 -0.000208930 -0.000070225 -0.000187117 20 6 0.000311517 -0.000123720 0.000046635 21 6 0.000087278 0.000350985 0.000061282 22 6 -0.000278643 -0.000281240 -0.000016052 23 1 -0.000090480 0.000047491 0.000060134 24 1 -0.000127976 -0.000005408 -0.000005246 25 1 -0.000050545 -0.000106862 -0.000062900 26 1 0.000082230 -0.000107135 -0.000051535 27 1 0.000052038 -0.000158948 0.000165035 28 6 -0.001147024 -0.000985013 -0.000282125 29 6 0.000370852 0.000509750 -0.000026131 30 6 0.000098540 -0.000307537 0.000045729 31 6 -0.000035505 -0.000082380 0.000147746 32 6 -0.000098036 0.000225305 -0.000314877 33 6 0.000480428 -0.000063554 -0.000004866 34 1 -0.000189404 0.000120624 0.000014349 35 1 -0.000023887 0.000005972 0.000144298 36 1 0.000082272 0.000074149 0.000062847 37 1 0.000025370 0.000142950 -0.000102524 38 1 -0.000546800 -0.000116267 -0.000478338 39 6 0.000633653 -0.003668806 0.000364352 40 6 -0.000174219 0.000631191 0.000381303 41 6 0.000274735 -0.000036700 0.000204508 42 6 -0.000139511 0.000056158 -0.000045348 43 6 0.000065446 -0.000067445 -0.000140441 44 6 -0.001044230 -0.000078194 0.000209253 45 1 -0.000164466 -0.000242669 -0.000053119 46 1 0.000179180 0.000058254 0.000029148 47 1 0.000115918 0.000027200 -0.000068736 48 1 0.000282453 -0.000054045 -0.000064289 49 1 0.000684818 -0.000156985 0.000378320 50 6 0.001323255 -0.000964660 -0.000761261 51 6 -0.000631789 0.001137296 -0.000318606 52 6 -0.000451335 -0.000575463 0.000974095 53 6 0.000891308 -0.000592544 -0.000654957 54 6 -0.000161998 0.001217293 -0.000107994 55 6 0.000507097 -0.000322861 0.001455390 56 1 -0.000770138 -0.000808362 -0.000617144 57 1 -0.000102905 -0.000007632 0.000125180 58 1 -0.000076811 -0.000180364 0.000001771 59 1 0.000097661 -0.000105364 0.000004277 60 1 0.000215050 0.000020947 -0.000213096 ------------------------------------------------------------------- Cartesian Forces: Max 0.005661674 RMS 0.000780898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003286030 RMS 0.000498826 Search for a local minimum. Step number 15 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -6.61D-04 DEPred=-8.08D-04 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 5.0255D+00 1.7381D+00 Trust test= 8.18D-01 RLast= 5.79D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00244 0.00281 0.00402 0.00463 0.00603 Eigenvalues --- 0.00710 0.00838 0.01021 0.01497 0.01612 Eigenvalues --- 0.01719 0.01837 0.01972 0.02192 0.02510 Eigenvalues --- 0.02575 0.02754 0.02820 0.02829 0.02837 Eigenvalues --- 0.02840 0.02847 0.02849 0.02850 0.02852 Eigenvalues --- 0.02854 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02860 Eigenvalues --- 0.02861 0.02862 0.02862 0.02862 0.02862 Eigenvalues --- 0.02863 0.02864 0.02865 0.02865 0.02884 Eigenvalues --- 0.02912 0.02982 0.03563 0.04266 0.04635 Eigenvalues --- 0.04920 0.05380 0.05463 0.05522 0.05550 Eigenvalues --- 0.05620 0.06369 0.06761 0.07802 0.08396 Eigenvalues --- 0.10117 0.11380 0.13686 0.13792 0.14502 Eigenvalues --- 0.15186 0.15702 0.15977 0.15990 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16032 Eigenvalues --- 0.16044 0.16080 0.16188 0.16224 0.17034 Eigenvalues --- 0.20005 0.21244 0.21924 0.21998 0.22000 Eigenvalues --- 0.22001 0.22004 0.22010 0.22022 0.22051 Eigenvalues --- 0.22191 0.22899 0.23078 0.23361 0.23485 Eigenvalues --- 0.23779 0.23968 0.24288 0.24895 0.25016 Eigenvalues --- 0.25127 0.25671 0.27201 0.27483 0.28996 Eigenvalues --- 0.29505 0.29807 0.31224 0.31812 0.31853 Eigenvalues --- 0.32070 0.32153 0.32199 0.32244 0.32291 Eigenvalues --- 0.32435 0.32577 0.33243 0.33249 0.33255 Eigenvalues --- 0.33259 0.33262 0.33264 0.33269 0.33271 Eigenvalues --- 0.33285 0.33296 0.33309 0.33340 0.33405 Eigenvalues --- 0.33475 0.33553 0.33629 0.33675 0.34088 Eigenvalues --- 0.36977 0.40259 0.43353 0.50187 0.50438 Eigenvalues --- 0.50508 0.50559 0.50680 0.50700 0.50989 Eigenvalues --- 0.51225 0.52274 0.55719 0.56056 0.56324 Eigenvalues --- 0.56548 0.56596 0.56679 0.56692 0.56736 Eigenvalues --- 0.56760 0.56791 0.56800 0.56825 0.56869 Eigenvalues --- 0.56894 0.57143 0.58234 0.99782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-7.67134534D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26469 -0.26469 Iteration 1 RMS(Cart)= 0.04637869 RMS(Int)= 0.00071185 Iteration 2 RMS(Cart)= 0.00133130 RMS(Int)= 0.00009629 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00009629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14463 0.00124 -0.00302 0.01336 0.01018 3.15481 R2 4.10065 -0.00191 0.00478 -0.03035 -0.02581 4.07484 R3 3.46930 0.00084 0.00018 0.00899 0.00916 3.47846 R4 3.59186 -0.00092 0.00057 -0.00302 -0.00245 3.58941 R5 3.52475 -0.00077 -0.00180 -0.00013 -0.00193 3.52282 R6 2.76732 -0.00008 0.00241 -0.00230 0.00037 2.76770 R7 2.85520 0.00061 -0.00073 0.00039 -0.00006 2.85514 R8 2.06859 -0.00036 -0.00008 0.00013 0.00005 2.06865 R9 2.86158 -0.00059 -0.00006 -0.00111 -0.00117 2.86040 R10 2.78657 -0.00003 -0.00177 0.00088 -0.00089 2.78568 R11 2.05687 0.00015 -0.00045 0.00130 0.00085 2.05772 R12 2.30626 -0.00014 0.00006 -0.00029 -0.00023 2.30603 R13 2.58559 -0.00114 0.00063 -0.00434 -0.00370 2.58189 R14 2.72523 0.00001 0.00000 0.00238 0.00238 2.72761 R15 2.86909 -0.00021 0.00011 -0.00099 -0.00088 2.86821 R16 2.06890 -0.00013 0.00002 -0.00012 -0.00010 2.06879 R17 2.06977 -0.00011 -0.00016 -0.00002 -0.00019 2.06958 R18 2.07020 -0.00018 0.00004 -0.00032 -0.00028 2.06992 R19 2.06924 0.00002 -0.00007 0.00028 0.00022 2.06946 R20 2.07068 -0.00002 0.00006 0.00014 0.00020 2.07088 R21 2.64111 -0.00003 0.00007 0.00128 0.00136 2.64246 R22 2.65142 -0.00027 0.00005 -0.00067 -0.00062 2.65080 R23 2.64153 -0.00021 0.00010 -0.00018 -0.00008 2.64145 R24 2.05034 -0.00011 -0.00015 0.00044 0.00029 2.05063 R25 2.63439 0.00016 0.00001 0.00149 0.00149 2.63588 R26 2.05485 -0.00014 -0.00004 0.00018 0.00013 2.05498 R27 2.64194 -0.00026 0.00007 -0.00008 -0.00001 2.64192 R28 2.05415 -0.00013 -0.00003 0.00027 0.00025 2.05439 R29 2.63239 0.00009 0.00002 0.00129 0.00132 2.63371 R30 2.05453 -0.00012 -0.00004 0.00022 0.00018 2.05471 R31 2.05628 -0.00010 -0.00005 0.00036 0.00031 2.05660 R32 2.65141 -0.00050 0.00029 -0.00070 -0.00041 2.65099 R33 2.64784 0.00001 -0.00018 0.00062 0.00044 2.64828 R34 2.63382 0.00009 -0.00023 0.00086 0.00063 2.63444 R35 2.05355 -0.00048 0.00014 -0.00020 -0.00006 2.05349 R36 2.63793 -0.00008 0.00034 0.00098 0.00131 2.63924 R37 2.05354 -0.00018 -0.00004 0.00009 0.00005 2.05360 R38 2.63688 0.00011 -0.00008 0.00053 0.00044 2.63732 R39 2.05365 -0.00010 -0.00005 0.00026 0.00022 2.05387 R40 2.63937 -0.00014 0.00038 0.00119 0.00157 2.64094 R41 2.05447 -0.00014 -0.00003 0.00026 0.00023 2.05471 R42 2.05083 0.00007 0.00008 -0.00076 -0.00068 2.05015 R43 2.64966 0.00013 -0.00021 0.00141 0.00122 2.65087 R44 2.65653 0.00039 -0.00001 0.00086 0.00087 2.65740 R45 2.64446 -0.00055 0.00055 0.00197 0.00253 2.64699 R46 2.04564 0.00070 -0.00010 -0.00096 -0.00106 2.04458 R47 2.63282 0.00030 -0.00024 -0.00075 -0.00100 2.63181 R48 2.05505 -0.00018 -0.00003 0.00010 0.00007 2.05511 R49 2.63987 0.00022 0.00029 -0.00007 0.00020 2.64007 R50 2.05442 -0.00012 -0.00001 0.00042 0.00041 2.05483 R51 2.63365 -0.00023 -0.00018 0.00040 0.00022 2.63387 R52 2.05467 -0.00013 -0.00005 0.00037 0.00032 2.05499 R53 2.05354 0.00003 0.00010 -0.00199 -0.00188 2.05165 R54 2.64920 0.00052 -0.00001 0.00301 0.00302 2.65221 R55 2.65876 -0.00069 0.00037 -0.00166 -0.00127 2.65749 R56 2.64184 -0.00080 0.00008 -0.00128 -0.00120 2.64063 R57 2.04918 -0.00030 -0.00010 0.00054 0.00044 2.04962 R58 2.63201 0.00074 0.00004 0.00274 0.00275 2.63476 R59 2.05387 -0.00014 -0.00006 0.00019 0.00013 2.05401 R60 2.64261 -0.00080 0.00008 -0.00172 -0.00166 2.64095 R61 2.05409 -0.00015 -0.00002 0.00020 0.00018 2.05427 R62 2.63240 0.00042 0.00005 0.00299 0.00305 2.63544 R63 2.05414 -0.00016 -0.00003 0.00037 0.00033 2.05447 R64 2.05072 0.00018 0.00013 0.00132 0.00145 2.05217 A1 1.25659 0.00047 0.00007 0.00004 0.00040 1.25700 A2 2.03319 0.00098 0.00967 0.00411 0.01370 2.04689 A3 1.58871 -0.00216 0.00078 -0.01448 -0.01311 1.57560 A4 2.22576 -0.00001 -0.01458 0.01000 -0.00466 2.22110 A5 1.64848 0.00112 -0.00685 0.01207 0.00522 1.65370 A6 2.83678 -0.00168 0.00553 -0.01268 -0.00835 2.82843 A7 1.59975 -0.00131 0.00506 -0.00255 0.00272 1.60246 A8 1.69129 -0.00005 -0.00461 -0.01042 -0.01498 1.67631 A9 1.99292 -0.00097 0.00541 -0.01267 -0.00716 1.98576 A10 1.67064 0.00229 0.00117 0.01921 0.02014 1.69078 A11 1.82559 -0.00082 0.00062 -0.00332 -0.00301 1.82258 A12 1.75685 0.00005 0.00059 -0.00812 -0.00737 1.74948 A13 1.86820 0.00024 -0.00179 0.00461 0.00281 1.87102 A14 1.94380 -0.00013 -0.00058 0.00206 0.00136 1.94516 A15 1.92523 0.00013 0.00025 0.00147 0.00169 1.92692 A16 2.03738 -0.00011 0.00064 -0.00008 0.00051 2.03789 A17 1.92032 -0.00013 0.00063 0.00007 0.00072 1.92104 A18 1.44086 0.00028 -0.00120 0.01098 0.00963 1.45049 A19 2.06164 0.00006 -0.00340 0.00287 -0.00063 2.06101 A20 1.91563 0.00001 0.00250 -0.00268 -0.00010 1.91552 A21 2.01412 0.00033 0.00016 0.01086 0.01104 2.02516 A22 2.00553 -0.00009 -0.00026 -0.00639 -0.00662 1.99891 A23 1.96943 -0.00041 0.00142 -0.01034 -0.00894 1.96049 A24 2.20159 0.00083 0.00108 0.00410 0.00517 2.20676 A25 1.95369 -0.00167 -0.00146 -0.00847 -0.00994 1.94375 A26 2.12676 0.00086 0.00019 0.00471 0.00489 2.13165 A27 2.01775 0.00029 0.00024 0.00238 0.00263 2.02038 A28 1.87833 -0.00022 0.00008 -0.00121 -0.00113 1.87720 A29 1.90436 -0.00005 0.00050 0.00028 0.00079 1.90515 A30 1.89844 0.00026 -0.00094 -0.00199 -0.00293 1.89551 A31 1.95264 -0.00003 0.00037 0.00040 0.00076 1.95340 A32 1.95318 0.00002 -0.00043 -0.00031 -0.00075 1.95243 A33 1.87602 0.00004 0.00040 0.00275 0.00315 1.87916 A34 1.94072 -0.00036 0.00030 -0.00242 -0.00211 1.93861 A35 1.93390 0.00034 -0.00043 0.00119 0.00075 1.93465 A36 1.91871 -0.00004 0.00022 0.00082 0.00104 1.91975 A37 1.89091 -0.00002 0.00005 -0.00061 -0.00056 1.89034 A38 1.88789 0.00016 0.00004 0.00135 0.00140 1.88929 A39 1.89029 -0.00008 -0.00019 -0.00029 -0.00048 1.88981 A40 2.14283 -0.00013 0.00047 -0.00193 -0.00147 2.14137 A41 2.06560 -0.00002 -0.00038 0.00120 0.00081 2.06641 A42 2.07472 0.00015 -0.00009 0.00067 0.00058 2.07530 A43 2.10228 -0.00012 0.00006 -0.00020 -0.00013 2.10215 A44 2.08495 0.00001 0.00017 0.00041 0.00058 2.08553 A45 2.09595 0.00012 -0.00023 -0.00023 -0.00047 2.09548 A46 2.10081 0.00004 -0.00000 -0.00035 -0.00035 2.10046 A47 2.08674 -0.00002 0.00001 0.00061 0.00062 2.08736 A48 2.09563 -0.00002 -0.00001 -0.00026 -0.00027 2.09536 A49 2.08541 0.00001 -0.00006 0.00029 0.00023 2.08564 A50 2.09969 0.00001 0.00006 -0.00019 -0.00013 2.09956 A51 2.09808 -0.00002 0.00000 -0.00011 -0.00011 2.09797 A52 2.09683 -0.00004 0.00007 -0.00001 0.00006 2.09689 A53 2.09642 0.00002 -0.00004 -0.00002 -0.00007 2.09636 A54 2.08993 0.00002 -0.00002 0.00003 0.00001 2.08994 A55 2.10630 -0.00003 0.00002 -0.00040 -0.00038 2.10592 A56 2.08366 -0.00001 -0.00007 -0.00013 -0.00020 2.08346 A57 2.09322 0.00004 0.00005 0.00054 0.00058 2.09381 A58 2.04080 0.00076 -0.00108 0.00829 0.00721 2.04801 A59 2.15941 -0.00082 0.00083 -0.00652 -0.00569 2.15372 A60 2.08297 0.00006 0.00025 -0.00176 -0.00151 2.08145 A61 2.09908 0.00001 -0.00007 0.00121 0.00114 2.10021 A62 2.09291 0.00011 0.00021 0.00101 0.00122 2.09412 A63 2.09118 -0.00012 -0.00015 -0.00219 -0.00234 2.08884 A64 2.09888 -0.00002 -0.00003 0.00008 0.00005 2.09893 A65 2.08661 0.00000 0.00008 -0.00015 -0.00008 2.08653 A66 2.09769 0.00002 -0.00005 0.00008 0.00004 2.09773 A67 2.08888 0.00002 0.00001 -0.00044 -0.00043 2.08845 A68 2.09735 -0.00003 -0.00011 -0.00019 -0.00030 2.09705 A69 2.09695 0.00002 0.00010 0.00063 0.00071 2.09767 A70 2.10044 -0.00014 0.00009 -0.00082 -0.00074 2.09971 A71 2.09749 0.00006 0.00009 0.00054 0.00063 2.09812 A72 2.08524 0.00009 -0.00018 0.00029 0.00011 2.08535 A73 2.09611 0.00008 -0.00026 0.00176 0.00150 2.09760 A74 2.10276 -0.00012 0.00015 -0.00091 -0.00078 2.10198 A75 2.08432 0.00004 0.00011 -0.00089 -0.00080 2.08352 A76 2.17450 -0.00329 0.00081 -0.01335 -0.01272 2.16178 A77 2.05141 0.00310 -0.00109 0.01392 0.01267 2.06408 A78 2.05684 0.00019 0.00056 0.00002 0.00048 2.05732 A79 2.11053 0.00004 -0.00015 0.00052 0.00041 2.11094 A80 2.08825 -0.00038 0.00037 -0.00093 -0.00058 2.08767 A81 2.08440 0.00034 -0.00023 0.00039 0.00014 2.08454 A82 2.10146 -0.00009 -0.00034 -0.00104 -0.00139 2.10007 A83 2.08698 -0.00020 0.00042 0.00152 0.00194 2.08891 A84 2.09474 0.00029 -0.00007 -0.00046 -0.00053 2.09420 A85 2.08388 0.00010 0.00029 0.00043 0.00070 2.08458 A86 2.09995 0.00000 -0.00008 0.00085 0.00077 2.10072 A87 2.09936 -0.00010 -0.00021 -0.00128 -0.00148 2.09788 A88 2.09492 0.00004 0.00011 0.00142 0.00154 2.09646 A89 2.09676 0.00010 -0.00031 -0.00195 -0.00227 2.09449 A90 2.09150 -0.00014 0.00020 0.00054 0.00073 2.09223 A91 2.11872 -0.00027 -0.00044 -0.00130 -0.00171 2.11700 A92 2.09254 0.00031 -0.00006 0.00146 0.00137 2.09391 A93 2.07193 -0.00004 0.00051 -0.00016 0.00033 2.07225 A94 2.10056 0.00127 -0.00042 -0.00418 -0.00480 2.09576 A95 2.11133 -0.00167 0.00109 0.00447 0.00536 2.11668 A96 2.07015 0.00039 0.00013 0.00019 0.00024 2.07039 A97 2.10582 -0.00035 -0.00011 0.00046 0.00039 2.10621 A98 2.09683 0.00020 0.00010 0.00041 0.00048 2.09731 A99 2.08054 0.00015 0.00001 -0.00086 -0.00088 2.07966 A100 2.09839 0.00007 0.00003 -0.00062 -0.00059 2.09780 A101 2.08540 -0.00004 -0.00012 0.00064 0.00051 2.08591 A102 2.09936 -0.00003 0.00008 -0.00003 0.00006 2.09942 A103 2.08703 0.00009 0.00006 -0.00002 0.00002 2.08706 A104 2.09871 -0.00001 0.00009 0.00070 0.00080 2.09951 A105 2.09733 -0.00008 -0.00015 -0.00060 -0.00075 2.09657 A106 2.09956 -0.00004 -0.00001 0.00083 0.00083 2.10039 A107 2.09653 0.00004 -0.00004 -0.00012 -0.00018 2.09634 A108 2.08678 0.00000 0.00006 -0.00049 -0.00046 2.08632 A109 2.10393 -0.00016 -0.00012 -0.00072 -0.00081 2.10312 A110 2.09764 -0.00013 0.00007 -0.00027 -0.00028 2.09736 A111 2.08093 0.00030 0.00002 0.00159 0.00154 2.08247 D1 -0.05322 -0.00019 0.00066 -0.00353 -0.00288 -0.05609 D2 1.44673 0.00102 -0.01064 0.00918 -0.00147 1.44526 D3 -3.12191 -0.00005 -0.01452 -0.00946 -0.02394 3.13733 D4 -1.41119 0.00117 -0.01426 0.00488 -0.00920 -1.42039 D5 0.05034 0.00017 -0.00057 0.00326 0.00270 0.05304 D6 2.05531 0.00071 -0.00140 0.02172 0.02033 2.07564 D7 -1.93676 0.00018 0.00007 0.00641 0.00649 -1.93027 D8 -1.98183 -0.00046 -0.01291 0.00284 -0.01002 -1.99185 D9 0.02314 0.00008 -0.01375 0.02130 0.00760 0.03075 D10 2.31426 -0.00046 -0.01227 0.00600 -0.00623 2.30802 D11 0.29543 -0.00067 -0.04632 -0.02706 -0.07341 0.22202 D12 2.30040 -0.00013 -0.04716 -0.00860 -0.05579 2.24462 D13 -1.69167 -0.00066 -0.04569 -0.02391 -0.06962 -1.76129 D14 2.30442 0.00057 -0.01847 0.01502 -0.00346 2.30096 D15 -1.97380 0.00111 -0.01931 0.03348 0.01417 -1.95963 D16 0.31732 0.00057 -0.01784 0.01817 0.00033 0.31765 D17 0.25379 -0.00074 0.02217 -0.03372 -0.01149 0.24230 D18 -2.89025 -0.00065 0.02326 -0.03037 -0.00705 -2.89729 D19 1.51196 0.00027 0.01850 -0.02798 -0.00948 1.50248 D20 -1.63208 0.00036 0.01958 -0.02463 -0.00503 -1.63711 D21 -1.39760 0.00157 0.02191 -0.01273 0.00902 -1.38858 D22 1.74154 0.00166 0.02300 -0.00938 0.01347 1.75501 D23 -3.13359 -0.00077 0.02165 -0.02667 -0.00493 -3.13852 D24 0.00555 -0.00068 0.02274 -0.02331 -0.00048 0.00507 D25 0.10876 -0.00013 0.00963 0.02076 0.03024 0.13900 D26 -3.00025 -0.00019 0.00242 -0.00133 0.00095 -2.99930 D27 -0.12415 0.00064 0.05289 0.04958 0.10249 -0.02166 D28 3.05002 0.00058 0.04568 0.02748 0.07320 3.12323 D29 2.14810 0.00054 0.01916 0.02197 0.04125 2.18935 D30 -0.96091 0.00048 0.01195 -0.00012 0.01197 -0.94895 D31 -2.12325 -0.00005 0.02413 0.01077 0.03488 -2.08836 D32 1.05092 -0.00010 0.01692 -0.01133 0.00559 1.05652 D33 -1.10224 0.00041 -0.01734 0.03050 0.01288 -1.08936 D34 1.98713 0.00034 -0.00480 0.04146 0.03639 2.02352 D35 -2.29658 0.00086 -0.02646 0.03525 0.00891 -2.28767 D36 0.79279 0.00080 -0.01392 0.04621 0.03243 0.82521 D37 2.31753 0.00030 -0.02156 0.02408 0.00251 2.32004 D38 -0.87629 0.00023 -0.00902 0.03504 0.02602 -0.85027 D39 0.56837 -0.00056 -0.01798 0.02886 0.01102 0.57939 D40 -2.62545 -0.00062 -0.00544 0.03983 0.03453 -2.59091 D41 0.07400 0.00022 -0.00080 0.00424 0.00342 0.07741 D42 -1.93804 -0.00003 -0.00069 0.00446 0.00372 -1.93432 D43 2.24547 0.00006 0.00002 0.00026 0.00026 2.24572 D44 -0.05536 -0.00022 0.00072 -0.00378 -0.00308 -0.05844 D45 -2.10889 -0.00046 0.00505 -0.01320 -0.00822 -2.11711 D46 1.83610 -0.00009 0.00294 -0.00194 0.00093 1.83703 D47 1.91347 0.00012 -0.00092 -0.00197 -0.00286 1.91062 D48 -0.14006 -0.00011 0.00340 -0.01139 -0.00799 -0.14805 D49 -2.47825 0.00026 0.00129 -0.00013 0.00116 -2.47710 D50 -2.16134 -0.00004 0.00070 -0.00061 0.00009 -2.16125 D51 2.06831 -0.00027 0.00502 -0.01003 -0.00504 2.06327 D52 -0.26988 0.00010 0.00292 0.00122 0.00411 -0.26577 D53 -0.20678 -0.00009 0.00043 -0.05360 -0.05322 -0.26000 D54 2.94375 -0.00001 -0.00028 -0.04555 -0.04588 2.89787 D55 1.79693 -0.00021 0.00119 -0.06271 -0.06147 1.73546 D56 -1.33573 -0.00012 0.00048 -0.05466 -0.05413 -1.38986 D57 -2.27546 -0.00023 0.00262 -0.06067 -0.05804 -2.33350 D58 0.87507 -0.00014 0.00191 -0.05262 -0.05070 0.82436 D59 -1.45004 -0.00048 -0.00579 -0.03019 -0.03590 -1.48594 D60 1.64065 -0.00008 -0.01075 -0.02234 -0.03302 1.60763 D61 0.21205 0.00010 -0.00900 -0.00866 -0.01770 0.19435 D62 -2.98045 0.00050 -0.01396 -0.00081 -0.01482 -2.99527 D63 2.56654 -0.00013 -0.00769 -0.01816 -0.02587 2.54067 D64 -0.62596 0.00027 -0.01265 -0.01032 -0.02299 -0.64895 D65 -3.06474 -0.00026 0.00779 -0.00043 0.00736 -3.05739 D66 0.02845 0.00013 0.00309 0.00703 0.01013 0.03858 D67 -3.10387 0.00004 -0.00386 -0.00904 -0.01289 -3.11676 D68 -0.98172 -0.00016 -0.00307 -0.00912 -0.01219 -0.99391 D69 1.05997 0.00001 -0.00284 -0.00679 -0.00963 1.05034 D70 -1.06954 -0.00012 0.00946 0.02292 0.03237 -1.03717 D71 1.03456 -0.00015 0.00943 0.02133 0.03075 1.06531 D72 3.12342 -0.00006 0.00906 0.02225 0.03131 -3.12845 D73 3.12187 0.00010 0.00857 0.02312 0.03168 -3.12964 D74 -1.05722 0.00007 0.00854 0.02152 0.03006 -1.02716 D75 1.03165 0.00016 0.00817 0.02244 0.03062 1.06226 D76 1.01527 0.00006 0.00810 0.01951 0.02762 1.04288 D77 3.11937 0.00003 0.00807 0.01792 0.02599 -3.13783 D78 -1.07495 0.00012 0.00771 0.01884 0.02655 -1.04840 D79 -3.12608 0.00012 -0.00101 0.00707 0.00606 -3.12002 D80 0.02054 0.00017 -0.00155 0.01119 0.00963 0.03017 D81 0.00654 0.00003 -0.00030 -0.00102 -0.00131 0.00522 D82 -3.13003 0.00008 -0.00084 0.00310 0.00226 -3.12777 D83 3.12617 -0.00012 0.00107 -0.00760 -0.00653 3.11964 D84 -0.01660 -0.00010 0.00137 -0.00584 -0.00447 -0.02108 D85 -0.00685 -0.00004 0.00039 0.00015 0.00054 -0.00631 D86 3.13357 -0.00002 0.00069 0.00190 0.00259 3.13616 D87 -0.00216 -0.00001 -0.00000 0.00112 0.00111 -0.00104 D88 -3.14045 0.00001 -0.00016 0.00107 0.00091 -3.13954 D89 3.13438 -0.00006 0.00055 -0.00302 -0.00248 3.13190 D90 -0.00392 -0.00005 0.00039 -0.00306 -0.00267 -0.00659 D91 -0.00204 -0.00001 0.00022 -0.00032 -0.00011 -0.00214 D92 -3.13952 0.00001 0.00012 0.00038 0.00050 -3.13902 D93 3.13624 -0.00002 0.00037 -0.00028 0.00009 3.13634 D94 -0.00124 -0.00000 0.00027 0.00043 0.00070 -0.00054 D95 0.00174 -0.00001 -0.00012 -0.00054 -0.00067 0.00107 D96 -3.13723 0.00003 -0.00035 0.00067 0.00032 -3.13691 D97 3.13923 -0.00002 -0.00002 -0.00125 -0.00127 3.13795 D98 0.00025 0.00001 -0.00025 -0.00003 -0.00028 -0.00003 D99 0.00275 0.00003 -0.00018 0.00063 0.00045 0.00320 D100 -3.13766 0.00000 -0.00048 -0.00113 -0.00161 -3.13928 D101 -3.14145 -0.00000 0.00004 -0.00058 -0.00054 3.14120 D102 0.00132 -0.00003 -0.00026 -0.00234 -0.00260 -0.00128 D103 3.13272 0.00020 0.00001 0.00729 0.00731 3.14003 D104 -0.01601 0.00034 -0.00187 0.01195 0.01009 -0.00592 D105 -0.00653 0.00011 -0.00103 0.00409 0.00306 -0.00347 D106 3.12792 0.00026 -0.00291 0.00876 0.00585 3.13376 D107 -3.13231 -0.00015 0.00057 -0.00473 -0.00414 -3.13645 D108 0.00554 -0.00020 0.00020 -0.01470 -0.01448 -0.00894 D109 0.00678 -0.00005 0.00168 -0.00128 0.00040 0.00718 D110 -3.13855 -0.00011 0.00131 -0.01125 -0.00994 3.13469 D111 0.00138 -0.00007 -0.00031 -0.00170 -0.00201 -0.00063 D112 3.13787 -0.00001 0.00002 0.00055 0.00056 3.13843 D113 -3.13307 -0.00021 0.00157 -0.00637 -0.00480 -3.13788 D114 0.00341 -0.00016 0.00189 -0.00413 -0.00223 0.00118 D115 0.00355 -0.00004 0.00101 -0.00351 -0.00250 0.00105 D116 -3.13867 -0.00000 0.00159 0.00348 0.00507 -3.13360 D117 -3.13290 -0.00009 0.00068 -0.00577 -0.00509 -3.13799 D118 0.00807 -0.00006 0.00127 0.00122 0.00248 0.01055 D119 -0.00329 0.00010 -0.00036 0.00633 0.00597 0.00268 D120 -3.13855 0.00005 -0.00046 0.00572 0.00527 -3.13328 D121 3.13893 0.00006 -0.00094 -0.00066 -0.00161 3.13732 D122 0.00367 0.00002 -0.00104 -0.00126 -0.00231 0.00136 D123 -0.00191 -0.00005 -0.00100 -0.00394 -0.00493 -0.00683 D124 -3.13979 0.00000 -0.00063 0.00593 0.00530 -3.13449 D125 3.13340 -0.00001 -0.00089 -0.00333 -0.00423 3.12917 D126 -0.00449 0.00005 -0.00053 0.00653 0.00600 0.00151 D127 -3.11762 -0.00016 -0.00511 -0.01418 -0.01911 -3.13674 D128 0.02051 -0.00018 -0.00581 -0.01946 -0.02513 -0.00461 D129 -0.00870 -0.00005 0.00207 0.00821 0.01028 0.00158 D130 3.12944 -0.00008 0.00137 0.00293 0.00426 3.13370 D131 3.11683 0.00007 0.00513 0.01288 0.01821 3.13504 D132 -0.02602 0.00011 0.00618 0.02035 0.02670 0.00068 D133 0.00557 0.00009 -0.00160 -0.00741 -0.00903 -0.00346 D134 -3.13728 0.00014 -0.00054 0.00006 -0.00054 -3.13782 D135 0.00726 -0.00003 -0.00110 -0.00596 -0.00703 0.00023 D136 -3.13952 -0.00000 -0.00088 -0.00317 -0.00405 3.13961 D137 -3.13089 -0.00001 -0.00040 -0.00069 -0.00102 -3.13191 D138 0.00552 0.00002 -0.00018 0.00210 0.00195 0.00747 D139 -0.00236 0.00008 -0.00041 0.00256 0.00213 -0.00024 D140 3.13588 0.00005 -0.00039 0.00134 0.00093 3.13681 D141 -3.13874 0.00005 -0.00064 -0.00024 -0.00086 -3.13961 D142 -0.00050 0.00002 -0.00062 -0.00146 -0.00206 -0.00256 D143 -0.00077 -0.00004 0.00088 -0.00171 -0.00085 -0.00162 D144 3.13744 -0.00003 0.00028 -0.00064 -0.00034 3.13710 D145 -3.13901 -0.00001 0.00086 -0.00050 0.00034 -3.13867 D146 -0.00080 -0.00000 0.00026 0.00058 0.00085 0.00005 D147 -0.00091 -0.00005 0.00015 0.00426 0.00444 0.00353 D148 -3.14126 -0.00009 -0.00089 -0.00313 -0.00395 3.13798 D149 -3.13913 -0.00005 0.00075 0.00319 0.00394 -3.13519 D150 0.00371 -0.00010 -0.00029 -0.00419 -0.00445 -0.00074 D151 3.10590 -0.00023 0.00991 0.00501 0.01483 3.12073 D152 -0.03803 -0.00012 0.01132 0.00881 0.02005 -0.01798 D153 0.01531 -0.00011 -0.00240 -0.00583 -0.00822 0.00709 D154 -3.12862 0.00001 -0.00098 -0.00203 -0.00299 -3.13162 D155 3.14003 0.00016 -0.01121 -0.00544 -0.01674 3.12329 D156 -0.04144 0.00066 -0.01211 0.01201 -0.00017 -0.04161 D157 -0.05290 0.00012 0.00108 0.00520 0.00629 -0.04661 D158 3.04882 0.00062 0.00019 0.02266 0.02286 3.07168 D159 0.02601 0.00004 0.00240 0.00434 0.00672 0.03273 D160 -3.12457 0.00004 0.00160 0.00240 0.00400 -3.12058 D161 -3.11327 -0.00007 0.00100 0.00058 0.00155 -3.11172 D162 0.01934 -0.00007 0.00020 -0.00136 -0.00118 0.01816 D163 -0.03003 0.00002 -0.00103 -0.00204 -0.00306 -0.03309 D164 3.12797 -0.00010 -0.00156 -0.00756 -0.00911 3.11886 D165 3.12062 0.00002 -0.00022 -0.00008 -0.00031 3.12031 D166 -0.00456 -0.00010 -0.00076 -0.00560 -0.00637 -0.01093 D167 -0.00750 -0.00001 -0.00029 0.00140 0.00111 -0.00638 D168 -3.12191 -0.00019 -0.00022 -0.00787 -0.00810 -3.13001 D169 3.11770 0.00010 0.00025 0.00692 0.00717 3.12487 D170 0.00328 -0.00008 0.00032 -0.00234 -0.00204 0.00124 D171 0.04947 -0.00007 0.00025 -0.00302 -0.00278 0.04669 D172 -3.05262 -0.00056 0.00113 -0.02026 -0.01917 -3.07179 D173 -3.11915 0.00011 0.00017 0.00620 0.00638 -3.11277 D174 0.06194 -0.00038 0.00106 -0.01104 -0.01001 0.05193 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.254532 0.001800 NO RMS Displacement 0.046383 0.001200 NO Predicted change in Energy=-4.125253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.403861 -0.504471 -0.155401 2 8 0 0.822327 -0.939445 -1.201504 3 6 0 1.760940 0.183709 -1.150618 4 6 0 1.109166 1.030157 -0.082227 5 6 0 0.730567 2.397677 -0.481697 6 8 0 0.715578 2.842973 -1.617749 7 8 0 0.323070 3.135589 0.593545 8 6 0 -0.173002 4.457815 0.295201 9 6 0 -0.536286 5.118504 1.612473 10 1 0 -1.299353 4.541058 2.145472 11 1 0 0.342718 5.206845 2.259632 12 1 0 -0.931744 6.124231 1.430712 13 1 0 0.598035 5.017632 -0.243873 14 1 0 -1.040205 4.364443 -0.367106 15 1 0 1.611939 1.005475 0.883336 16 1 0 1.713287 0.689608 -2.120217 17 6 0 3.173641 -0.287368 -0.879458 18 6 0 3.464303 -1.571737 -0.409096 19 6 0 4.785033 -1.949066 -0.150005 20 6 0 5.829268 -1.048254 -0.359081 21 6 0 5.545920 0.236182 -0.832861 22 6 0 4.229094 0.611740 -1.092329 23 1 0 4.011990 1.611628 -1.463131 24 1 0 6.352625 0.944941 -1.003519 25 1 0 6.856379 -1.343392 -0.159567 26 1 0 4.995575 -2.952055 0.213637 27 1 0 2.656333 -2.279185 -0.253386 28 6 0 -1.716834 0.607066 -0.810264 29 6 0 -1.780161 0.779950 -2.200975 30 6 0 -2.751236 1.606553 -2.764197 31 6 0 -3.670535 2.269548 -1.948174 32 6 0 -3.612013 2.101730 -0.563925 33 6 0 -2.637686 1.277711 0.005954 34 1 0 -2.610108 1.152783 1.083274 35 1 0 -4.328065 2.607455 0.079303 36 1 0 -4.431548 2.907702 -2.389629 37 1 0 -2.786817 1.733656 -3.842868 38 1 0 -1.067374 0.271350 -2.844471 39 6 0 -1.312523 -2.129832 -0.530082 40 6 0 -0.763505 -3.175742 -1.286686 41 6 0 -1.491324 -4.347400 -1.530680 42 6 0 -2.779933 -4.493319 -1.022945 43 6 0 -3.341220 -3.460901 -0.267394 44 6 0 -2.613946 -2.297030 -0.024272 45 1 0 -3.073265 -1.507657 0.562784 46 1 0 -4.348271 -3.563322 0.129991 47 1 0 -3.347158 -5.400771 -1.215718 48 1 0 -1.046371 -5.144641 -2.121545 49 1 0 0.232984 -3.073923 -1.695639 50 6 0 -0.413564 -0.666390 1.701726 51 6 0 -0.325129 -1.933952 2.297758 52 6 0 -0.306283 -2.068047 3.688544 53 6 0 -0.414777 -0.941733 4.503159 54 6 0 -0.502400 0.325399 3.920247 55 6 0 -0.474061 0.466248 2.533050 56 1 0 -0.477329 1.461907 2.099505 57 1 0 -0.576417 1.210347 4.547420 58 1 0 -0.421547 -1.046176 5.585184 59 1 0 -0.217511 -3.057342 4.129948 60 1 0 -0.267742 -2.823787 1.680278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1333947 0.1221931 0.0960825 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3619.7149973154 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.59D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999133 0.002814 0.002991 -0.041425 Ang= 4.77 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34441559 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003545492 0.001899110 -0.001118293 2 8 0.000163435 -0.000133554 0.001074070 3 6 -0.000851126 0.000019142 -0.000047645 4 6 -0.002291147 0.000017713 0.000567530 5 6 0.000610615 -0.001047661 -0.000232382 6 8 -0.000076811 0.000678346 -0.000344225 7 8 0.001149661 -0.000440596 -0.000152903 8 6 -0.001252932 -0.000145403 -0.000016439 9 6 0.000601131 0.000315834 0.000199482 10 1 -0.000025935 -0.000246953 0.000074396 11 1 -0.000081905 0.000072545 -0.000220718 12 1 -0.000064288 0.000057031 0.000109051 13 1 -0.000133516 0.000165231 0.000016458 14 1 0.000399289 -0.000183115 0.000024975 15 1 -0.000087531 0.000032108 -0.000707219 16 1 0.000329223 0.000377216 -0.000003019 17 6 -0.000005240 -0.000291204 0.000188860 18 6 0.000146954 0.000223248 -0.000090317 19 6 0.000186284 -0.000268914 -0.000171406 20 6 0.000010077 -0.000205942 -0.000081860 21 6 -0.000066829 0.000206967 -0.000086034 22 6 -0.000093825 0.000070992 0.000140670 23 1 -0.000148905 0.000113114 0.000167389 24 1 -0.000189986 0.000010798 -0.000046806 25 1 -0.000099519 -0.000157807 -0.000131063 26 1 0.000080372 -0.000186958 -0.000056966 27 1 0.000118452 -0.000171490 0.000126829 28 6 0.000280690 -0.000296903 -0.000990441 29 6 0.000437579 0.000394646 0.000328973 30 6 0.000052423 -0.000047492 -0.000474087 31 6 -0.000443019 0.000165510 0.000432509 32 6 0.000082892 0.000396491 0.000239873 33 6 -0.000254136 -0.000822393 -0.000188711 34 1 0.000099173 0.000046273 -0.000128852 35 1 -0.000004635 -0.000011665 0.000231250 36 1 0.000268176 0.000141944 0.000068733 37 1 0.000064479 0.000166132 -0.000119843 38 1 -0.000334704 0.000057779 -0.000350452 39 6 0.000225053 0.000768699 0.000213454 40 6 -0.002323659 0.000230388 0.000424049 41 6 0.001459657 -0.000030750 -0.000086009 42 6 -0.000499690 -0.000176421 -0.000399420 43 6 -0.000132596 -0.000023588 -0.000286512 44 6 -0.000822700 -0.000366935 0.001240967 45 1 0.000238662 -0.000144368 -0.000647853 46 1 0.000374717 0.000064362 -0.000020708 47 1 0.000240036 0.000055287 -0.000019580 48 1 0.000479544 -0.000084490 -0.000016989 49 1 0.000474651 0.000023053 0.000414070 50 6 -0.002521250 -0.000144935 -0.000753205 51 6 0.000284995 0.000527317 0.000131366 52 6 0.000118299 -0.000471751 0.000174860 53 6 0.000208997 -0.000313934 0.000018614 54 6 -0.000137506 0.000070731 0.000304637 55 6 0.000727245 -0.000590625 0.000670998 56 1 -0.000483327 0.000271239 0.000113820 57 1 -0.000042267 0.000020272 0.000340602 58 1 -0.000016681 -0.000084917 0.000257939 59 1 0.000050980 -0.000188224 -0.000110268 60 1 -0.000023570 -0.000380530 -0.000196198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545492 RMS 0.000571832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001766474 RMS 0.000337407 Search for a local minimum. Step number 16 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -3.18D-04 DEPred=-4.13D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0255D+00 8.4556D-01 Trust test= 7.72D-01 RLast= 2.82D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00223 0.00305 0.00420 0.00491 0.00586 Eigenvalues --- 0.00726 0.00844 0.01041 0.01501 0.01598 Eigenvalues --- 0.01773 0.01942 0.01999 0.02192 0.02454 Eigenvalues --- 0.02646 0.02738 0.02813 0.02833 0.02837 Eigenvalues --- 0.02839 0.02847 0.02848 0.02850 0.02852 Eigenvalues --- 0.02853 0.02854 0.02855 0.02856 0.02857 Eigenvalues --- 0.02858 0.02858 0.02858 0.02859 0.02860 Eigenvalues --- 0.02860 0.02861 0.02862 0.02862 0.02862 Eigenvalues --- 0.02863 0.02863 0.02865 0.02865 0.02889 Eigenvalues --- 0.02907 0.03027 0.03675 0.04248 0.04610 Eigenvalues --- 0.04908 0.05206 0.05458 0.05526 0.05535 Eigenvalues --- 0.05616 0.06301 0.06744 0.07937 0.08465 Eigenvalues --- 0.10024 0.11373 0.13278 0.13696 0.14534 Eigenvalues --- 0.15604 0.15805 0.15955 0.15992 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16013 0.16045 Eigenvalues --- 0.16059 0.16087 0.16109 0.16396 0.17060 Eigenvalues --- 0.19981 0.21740 0.21923 0.21997 0.22000 Eigenvalues --- 0.22002 0.22003 0.22010 0.22038 0.22067 Eigenvalues --- 0.22223 0.22885 0.23143 0.23442 0.23487 Eigenvalues --- 0.23813 0.24094 0.24481 0.24965 0.25014 Eigenvalues --- 0.25625 0.26133 0.27151 0.27503 0.28768 Eigenvalues --- 0.29005 0.30004 0.31720 0.31806 0.31851 Eigenvalues --- 0.32101 0.32161 0.32192 0.32245 0.32261 Eigenvalues --- 0.32388 0.32557 0.33244 0.33249 0.33255 Eigenvalues --- 0.33259 0.33262 0.33264 0.33269 0.33271 Eigenvalues --- 0.33285 0.33296 0.33309 0.33340 0.33405 Eigenvalues --- 0.33451 0.33628 0.33634 0.33674 0.34102 Eigenvalues --- 0.36426 0.39271 0.43318 0.50143 0.50445 Eigenvalues --- 0.50507 0.50560 0.50663 0.50688 0.50968 Eigenvalues --- 0.51147 0.52356 0.55818 0.56159 0.56360 Eigenvalues --- 0.56512 0.56589 0.56683 0.56693 0.56731 Eigenvalues --- 0.56746 0.56787 0.56800 0.56861 0.56864 Eigenvalues --- 0.56926 0.57040 0.57737 0.99825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-3.68434611D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93190 0.29428 -0.22618 Iteration 1 RMS(Cart)= 0.03395080 RMS(Int)= 0.00026161 Iteration 2 RMS(Cart)= 0.00055259 RMS(Int)= 0.00010116 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15481 0.00060 -0.00327 0.00795 0.00454 3.15935 R2 4.07484 -0.00117 0.00584 -0.01037 -0.00481 4.07004 R3 3.47846 0.00024 -0.00047 0.00204 0.00157 3.48003 R4 3.58941 0.00045 0.00065 0.00139 0.00204 3.59145 R5 3.52282 -0.00177 -0.00141 -0.00570 -0.00710 3.51572 R6 2.76770 -0.00066 0.00204 -0.00381 -0.00148 2.76621 R7 2.85514 0.00025 -0.00062 0.00020 -0.00014 2.85499 R8 2.06865 -0.00029 -0.00007 -0.00100 -0.00107 2.06758 R9 2.86040 -0.00051 0.00003 -0.00179 -0.00176 2.85865 R10 2.78568 0.00136 -0.00146 0.00492 0.00347 2.78915 R11 2.05772 0.00020 -0.00044 0.00071 0.00027 2.05799 R12 2.30603 -0.00076 0.00007 -0.00076 -0.00069 2.30533 R13 2.58189 0.00011 0.00079 -0.00086 -0.00007 2.58182 R14 2.72761 -0.00035 -0.00016 -0.00086 -0.00102 2.72660 R15 2.86821 0.00005 0.00015 -0.00019 -0.00004 2.86817 R16 2.06879 -0.00014 0.00002 -0.00042 -0.00040 2.06839 R17 2.06958 -0.00013 -0.00013 -0.00026 -0.00038 2.06920 R18 2.06992 -0.00010 0.00006 -0.00047 -0.00042 2.06950 R19 2.06946 -0.00002 -0.00007 0.00013 0.00006 2.06951 R20 2.07088 -0.00012 0.00004 -0.00035 -0.00031 2.07057 R21 2.64246 -0.00046 -0.00003 -0.00060 -0.00063 2.64183 R22 2.65080 -0.00026 0.00008 -0.00045 -0.00036 2.65044 R23 2.64145 -0.00044 0.00009 -0.00077 -0.00067 2.64078 R24 2.05063 -0.00017 -0.00015 -0.00032 -0.00048 2.05016 R25 2.63588 -0.00030 -0.00009 -0.00028 -0.00037 2.63551 R26 2.05498 -0.00021 -0.00005 -0.00052 -0.00056 2.05442 R27 2.64192 -0.00051 0.00006 -0.00088 -0.00082 2.64110 R28 2.05439 -0.00023 -0.00004 -0.00059 -0.00063 2.05376 R29 2.63371 -0.00034 -0.00007 -0.00033 -0.00040 2.63331 R30 2.05471 -0.00019 -0.00005 -0.00047 -0.00052 2.05419 R31 2.05660 -0.00021 -0.00006 -0.00055 -0.00061 2.05599 R32 2.65099 -0.00055 0.00028 -0.00133 -0.00105 2.64994 R33 2.64828 0.00001 -0.00019 0.00007 -0.00011 2.64817 R34 2.63444 -0.00024 -0.00024 0.00002 -0.00022 2.63422 R35 2.05349 -0.00033 0.00013 -0.00100 -0.00087 2.05262 R36 2.63924 -0.00065 0.00020 -0.00110 -0.00090 2.63834 R37 2.05360 -0.00021 -0.00004 -0.00054 -0.00058 2.05302 R38 2.63732 -0.00023 -0.00010 0.00001 -0.00009 2.63723 R39 2.05387 -0.00018 -0.00005 -0.00040 -0.00046 2.05341 R40 2.64094 -0.00066 0.00022 -0.00116 -0.00094 2.64000 R41 2.05471 -0.00023 -0.00004 -0.00061 -0.00065 2.05406 R42 2.05015 0.00012 0.00012 0.00029 0.00041 2.05055 R43 2.65087 0.00040 -0.00026 0.00187 0.00162 2.65249 R44 2.65740 -0.00011 -0.00007 0.00034 0.00028 2.65768 R45 2.64699 -0.00157 0.00030 -0.00278 -0.00248 2.64451 R46 2.04458 0.00062 -0.00002 0.00158 0.00157 2.04614 R47 2.63181 0.00063 -0.00013 0.00123 0.00109 2.63290 R48 2.05511 -0.00021 -0.00003 -0.00059 -0.00062 2.05449 R49 2.64007 -0.00005 0.00023 -0.00027 -0.00005 2.64002 R50 2.05483 -0.00023 -0.00003 -0.00058 -0.00061 2.05423 R51 2.63387 -0.00044 -0.00017 -0.00059 -0.00076 2.63311 R52 2.05499 -0.00022 -0.00007 -0.00051 -0.00058 2.05441 R53 2.05165 0.00070 0.00022 0.00210 0.00232 2.05397 R54 2.65221 -0.00070 -0.00022 -0.00055 -0.00074 2.65147 R55 2.65749 -0.00093 0.00040 -0.00162 -0.00120 2.65629 R56 2.64063 -0.00071 0.00015 -0.00153 -0.00137 2.63926 R57 2.04962 -0.00015 -0.00011 -0.00058 -0.00069 2.04892 R58 2.63476 -0.00014 -0.00015 0.00043 0.00026 2.63502 R59 2.05401 -0.00020 -0.00006 -0.00047 -0.00053 2.05347 R60 2.64095 -0.00037 0.00018 -0.00116 -0.00100 2.63995 R61 2.05427 -0.00023 -0.00003 -0.00062 -0.00065 2.05362 R62 2.63544 -0.00065 -0.00017 -0.00058 -0.00075 2.63470 R63 2.05447 -0.00028 -0.00005 -0.00067 -0.00072 2.05375 R64 2.05217 -0.00052 0.00001 -0.00095 -0.00094 2.05123 A1 1.25700 0.00021 0.00003 -0.00068 -0.00031 1.25669 A2 2.04689 -0.00008 0.00733 -0.00092 0.00644 2.05333 A3 1.57560 -0.00052 0.00156 -0.00763 -0.00542 1.57018 A4 2.22110 0.00029 -0.01214 0.00945 -0.00284 2.21826 A5 1.65370 -0.00045 -0.00621 0.00142 -0.00466 1.64904 A6 2.82843 -0.00032 0.00529 -0.00824 -0.00412 2.82430 A7 1.60246 0.00041 0.00414 0.00193 0.00612 1.60858 A8 1.67631 0.00068 -0.00292 0.00240 -0.00036 1.67595 A9 1.98576 -0.00016 0.00511 -0.00842 -0.00323 1.98252 A10 1.69078 -0.00026 -0.00037 0.00554 0.00477 1.69555 A11 1.82258 -0.00041 0.00074 -0.00122 -0.00081 1.82177 A12 1.74948 0.00018 0.00101 -0.00174 -0.00060 1.74888 A13 1.87102 0.00018 -0.00172 0.00221 0.00048 1.87150 A14 1.94516 -0.00009 -0.00059 0.00245 0.00179 1.94695 A15 1.92692 -0.00001 0.00010 0.00029 0.00039 1.92731 A16 2.03789 -0.00001 0.00051 -0.00044 -0.00001 2.03788 A17 1.92104 -0.00019 0.00049 -0.00230 -0.00179 1.91925 A18 1.45049 0.00002 -0.00168 0.00389 0.00205 1.45253 A19 2.06101 0.00053 -0.00286 0.00798 0.00521 2.06623 A20 1.91552 -0.00023 0.00214 -0.00394 -0.00174 1.91379 A21 2.02516 -0.00033 -0.00061 -0.00146 -0.00201 2.02315 A22 1.99891 0.00019 0.00023 0.00208 0.00236 2.00127 A23 1.96049 -0.00012 0.00182 -0.00565 -0.00389 1.95661 A24 2.20676 -0.00077 0.00057 -0.00133 -0.00078 2.20598 A25 1.94375 0.00154 -0.00057 0.00261 0.00202 1.94578 A26 2.13165 -0.00075 -0.00017 -0.00067 -0.00086 2.13079 A27 2.02038 -0.00069 0.00003 -0.00100 -0.00097 2.01941 A28 1.87720 0.00002 0.00015 -0.00029 -0.00015 1.87705 A29 1.90515 -0.00031 0.00037 -0.00437 -0.00400 1.90115 A30 1.89551 0.00037 -0.00060 0.00611 0.00550 1.90102 A31 1.95340 -0.00003 0.00026 -0.00224 -0.00198 1.95142 A32 1.95243 0.00004 -0.00032 0.00181 0.00148 1.95392 A33 1.87916 -0.00009 0.00012 -0.00091 -0.00078 1.87839 A34 1.93861 -0.00024 0.00040 -0.00301 -0.00261 1.93600 A35 1.93465 0.00040 -0.00042 0.00393 0.00351 1.93816 A36 1.91975 -0.00013 0.00012 -0.00100 -0.00089 1.91886 A37 1.89034 -0.00003 0.00008 0.00009 0.00017 1.89051 A38 1.88929 0.00005 -0.00006 -0.00047 -0.00053 1.88875 A39 1.88981 -0.00005 -0.00013 0.00047 0.00034 1.89016 A40 2.14137 0.00001 0.00050 -0.00038 0.00012 2.14149 A41 2.06641 -0.00004 -0.00038 0.00012 -0.00026 2.06615 A42 2.07530 0.00004 -0.00011 0.00022 0.00011 2.07540 A43 2.10215 -0.00012 0.00006 -0.00059 -0.00052 2.10163 A44 2.08553 -0.00004 0.00011 -0.00030 -0.00019 2.08534 A45 2.09548 0.00016 -0.00017 0.00088 0.00071 2.09618 A46 2.10046 0.00012 0.00002 0.00049 0.00051 2.10097 A47 2.08736 -0.00009 -0.00003 -0.00037 -0.00040 2.08696 A48 2.09536 -0.00003 0.00001 -0.00012 -0.00011 2.09524 A49 2.08564 0.00001 -0.00007 0.00005 -0.00002 2.08562 A50 2.09956 -0.00000 0.00006 -0.00003 0.00003 2.09959 A51 2.09797 -0.00001 0.00001 -0.00002 -0.00001 2.09796 A52 2.09689 -0.00009 0.00005 -0.00042 -0.00037 2.09652 A53 2.09636 0.00005 -0.00003 0.00023 0.00020 2.09655 A54 2.08994 0.00004 -0.00002 0.00019 0.00017 2.09011 A55 2.10592 0.00004 0.00004 0.00024 0.00028 2.10620 A56 2.08346 -0.00002 -0.00005 -0.00005 -0.00009 2.08336 A57 2.09381 -0.00003 0.00000 -0.00019 -0.00019 2.09362 A58 2.04801 -0.00104 -0.00141 -0.00130 -0.00272 2.04529 A59 2.15372 0.00095 0.00110 0.00064 0.00173 2.15545 A60 2.08145 0.00008 0.00032 0.00065 0.00097 2.08242 A61 2.10021 -0.00005 -0.00014 -0.00027 -0.00040 2.09981 A62 2.09412 -0.00004 0.00010 -0.00015 -0.00006 2.09407 A63 2.08884 0.00009 0.00004 0.00044 0.00047 2.08931 A64 2.09893 -0.00000 -0.00003 -0.00021 -0.00023 2.09869 A65 2.08653 -0.00000 0.00007 0.00017 0.00024 2.08677 A66 2.09773 0.00001 -0.00004 0.00004 -0.00000 2.09772 A67 2.08845 0.00007 0.00004 0.00034 0.00037 2.08882 A68 2.09705 -0.00002 -0.00007 -0.00009 -0.00017 2.09688 A69 2.09767 -0.00005 0.00003 -0.00022 -0.00019 2.09748 A70 2.09971 0.00006 0.00012 -0.00002 0.00010 2.09981 A71 2.09812 -0.00007 0.00004 -0.00037 -0.00034 2.09778 A72 2.08535 0.00001 -0.00016 0.00040 0.00024 2.08559 A73 2.09760 -0.00015 -0.00032 -0.00050 -0.00081 2.09679 A74 2.10198 0.00015 0.00018 0.00019 0.00037 2.10235 A75 2.08352 0.00000 0.00015 0.00031 0.00045 2.08397 A76 2.16178 0.00020 0.00155 0.00030 0.00178 2.16356 A77 2.06408 -0.00000 -0.00179 0.00176 -0.00011 2.06397 A78 2.05732 -0.00019 0.00044 -0.00207 -0.00167 2.05566 A79 2.11094 0.00000 -0.00015 0.00014 0.00000 2.11094 A80 2.08767 -0.00014 0.00036 -0.00080 -0.00045 2.08722 A81 2.08454 0.00014 -0.00020 0.00066 0.00045 2.08499 A82 2.10007 0.00028 -0.00020 0.00145 0.00125 2.10131 A83 2.08891 -0.00059 0.00022 -0.00365 -0.00343 2.08549 A84 2.09420 0.00031 -0.00002 0.00220 0.00218 2.09638 A85 2.08458 -0.00014 0.00020 -0.00082 -0.00063 2.08395 A86 2.10072 0.00005 -0.00012 0.00052 0.00040 2.10112 A87 2.09788 0.00009 -0.00008 0.00031 0.00023 2.09811 A88 2.09646 -0.00026 -0.00001 -0.00089 -0.00090 2.09556 A89 2.09449 0.00044 -0.00011 0.00233 0.00222 2.09671 A90 2.09223 -0.00018 0.00012 -0.00144 -0.00132 2.09091 A91 2.11700 0.00031 -0.00026 0.00220 0.00195 2.11895 A92 2.09391 -0.00014 -0.00015 -0.00091 -0.00106 2.09285 A93 2.07225 -0.00017 0.00041 -0.00128 -0.00088 2.07137 A94 2.09576 0.00074 -0.00003 0.00499 0.00476 2.10053 A95 2.11668 -0.00158 0.00056 -0.00810 -0.00773 2.10896 A96 2.07039 0.00083 0.00010 0.00255 0.00255 2.07295 A97 2.10621 -0.00048 -0.00012 -0.00200 -0.00208 2.10413 A98 2.09731 -0.00005 0.00005 -0.00065 -0.00062 2.09668 A99 2.07966 0.00053 0.00007 0.00266 0.00271 2.08237 A100 2.09780 -0.00003 0.00007 0.00037 0.00044 2.09824 A101 2.08591 0.00004 -0.00014 0.00016 0.00002 2.08593 A102 2.09942 -0.00002 0.00007 -0.00050 -0.00043 2.09899 A103 2.08706 0.00013 0.00005 0.00083 0.00086 2.08792 A104 2.09951 -0.00017 0.00003 -0.00095 -0.00092 2.09859 A105 2.09657 0.00004 -0.00008 0.00013 0.00006 2.09664 A106 2.10039 -0.00010 -0.00007 -0.00063 -0.00069 2.09969 A107 2.09634 0.00013 -0.00002 0.00063 0.00060 2.09695 A108 2.08632 -0.00002 0.00008 0.00000 0.00008 2.08640 A109 2.10312 -0.00033 -0.00004 -0.00082 -0.00082 2.10230 A110 2.09736 -0.00002 0.00008 -0.00069 -0.00063 2.09674 A111 2.08247 0.00035 -0.00009 0.00157 0.00147 2.08395 D1 -0.05609 0.00007 0.00076 0.00187 0.00257 -0.05352 D2 1.44526 -0.00032 -0.00899 0.00351 -0.00545 1.43981 D3 3.13733 0.00017 -0.01078 0.00219 -0.00829 3.12905 D4 -1.42039 -0.00052 -0.01156 0.00448 -0.00679 -1.42717 D5 0.05304 -0.00008 -0.00067 -0.00185 -0.00246 0.05058 D6 2.07564 -0.00037 -0.00258 -0.00045 -0.00299 2.07264 D7 -1.93027 -0.00028 -0.00038 -0.00528 -0.00561 -1.93588 D8 -1.99185 -0.00012 -0.01035 -0.00048 -0.01078 -2.00263 D9 0.03075 -0.00041 -0.01226 0.00093 -0.01132 0.01943 D10 2.30802 -0.00032 -0.01006 -0.00391 -0.01393 2.29409 D11 0.22202 0.00009 -0.03458 -0.00514 -0.03977 0.18225 D12 2.24462 -0.00020 -0.03650 -0.00374 -0.04030 2.20432 D13 -1.76129 -0.00011 -0.03430 -0.00857 -0.04292 -1.80421 D14 2.30096 0.00003 -0.01555 0.00769 -0.00782 2.29314 D15 -1.95963 -0.00027 -0.01747 0.00910 -0.00835 -1.96798 D16 0.31765 -0.00017 -0.01527 0.00426 -0.01097 0.30668 D17 0.24230 -0.00010 0.01973 -0.00274 0.01710 0.25941 D18 -2.89729 -0.00008 0.02036 0.00249 0.02296 -2.87433 D19 1.50248 -0.00008 0.01645 -0.00270 0.01380 1.51628 D20 -1.63711 -0.00006 0.01708 0.00253 0.01966 -1.61746 D21 -1.38858 0.00015 0.01811 0.00478 0.02258 -1.36601 D22 1.75501 0.00017 0.01874 0.01001 0.02843 1.78344 D23 -3.13852 0.00015 0.01883 -0.00091 0.01807 -3.12045 D24 0.00507 0.00017 0.01946 0.00432 0.02393 0.02900 D25 0.13900 0.00019 0.00617 0.01468 0.02073 0.15973 D26 -2.99930 0.00031 0.00201 0.01669 0.01858 -2.98073 D27 -0.02166 0.00002 0.03821 0.01785 0.05619 0.03453 D28 3.12323 0.00014 0.03405 0.01986 0.05404 -3.10592 D29 2.18935 0.00009 0.01356 0.01297 0.02654 2.21589 D30 -0.94895 0.00020 0.00940 0.01498 0.02439 -0.92456 D31 -2.08836 0.00000 0.01824 0.00576 0.02399 -2.06437 D32 1.05652 0.00012 0.01408 0.00777 0.02184 1.07836 D33 -1.08936 0.00031 -0.01569 -0.01016 -0.02610 -1.11546 D34 2.02352 -0.00013 -0.00658 -0.03288 -0.03969 1.98384 D35 -2.28767 -0.00022 -0.02322 -0.00835 -0.03133 -2.31900 D36 0.82521 -0.00066 -0.01410 -0.03108 -0.04492 0.78029 D37 2.32004 0.00010 -0.01859 -0.01011 -0.02869 2.29135 D38 -0.85027 -0.00034 -0.00948 -0.03283 -0.04228 -0.89254 D39 0.57939 -0.00049 -0.01612 -0.01370 -0.02986 0.54953 D40 -2.59091 -0.00094 -0.00700 -0.03642 -0.04345 -2.63436 D41 0.07741 -0.00012 -0.00092 -0.00283 -0.00366 0.07376 D42 -1.93432 -0.00024 -0.00085 -0.00316 -0.00400 -1.93832 D43 2.24572 -0.00006 0.00000 -0.00320 -0.00316 2.24256 D44 -0.05844 0.00005 0.00083 0.00185 0.00261 -0.05583 D45 -2.11711 -0.00051 0.00487 -0.00881 -0.00397 -2.12108 D46 1.83703 -0.00018 0.00245 -0.00071 0.00167 1.83870 D47 1.91062 0.00033 -0.00059 0.00359 0.00300 1.91362 D48 -0.14805 -0.00023 0.00345 -0.00707 -0.00358 -0.15163 D49 -2.47710 0.00010 0.00103 0.00103 0.00206 -2.47504 D50 -2.16125 0.00005 0.00059 0.00027 0.00084 -2.16041 D51 2.06327 -0.00052 0.00464 -0.01040 -0.00574 2.05753 D52 -0.26577 -0.00019 0.00221 -0.00229 -0.00010 -0.26588 D53 -0.26000 -0.00017 0.00399 -0.01947 -0.01552 -0.27551 D54 2.89787 -0.00012 0.00288 -0.01605 -0.01321 2.88466 D55 1.73546 -0.00000 0.00520 -0.02023 -0.01500 1.72046 D56 -1.38986 0.00005 0.00410 -0.01682 -0.01269 -1.40255 D57 -2.33350 -0.00020 0.00619 -0.02228 -0.01608 -2.34958 D58 0.82436 -0.00016 0.00509 -0.01886 -0.01377 0.81060 D59 -1.48594 -0.00007 -0.00250 0.01380 0.01139 -1.47455 D60 1.60763 0.00033 -0.00693 0.02826 0.02141 1.62904 D61 0.19435 0.00005 -0.00648 0.02222 0.01564 0.20999 D62 -2.99527 0.00046 -0.01092 0.03668 0.02567 -2.96960 D63 2.54067 -0.00013 -0.00481 0.01773 0.01294 2.55360 D64 -0.64895 0.00027 -0.00924 0.03219 0.02296 -0.62599 D65 -3.05739 -0.00047 0.00615 -0.02127 -0.01512 -3.07251 D66 0.03858 -0.00009 0.00195 -0.00756 -0.00560 0.03298 D67 -3.11676 0.00018 -0.00242 0.00411 0.00169 -3.11507 D68 -0.99391 -0.00003 -0.00179 -0.00133 -0.00312 -0.99702 D69 1.05034 -0.00010 -0.00177 -0.00141 -0.00319 1.04715 D70 -1.03717 -0.00045 0.00588 -0.01949 -0.01361 -1.05077 D71 1.06531 -0.00037 0.00596 -0.01875 -0.01279 1.05252 D72 -3.12845 -0.00027 0.00561 -0.01631 -0.01070 -3.13916 D73 -3.12964 -0.00006 0.00516 -0.01259 -0.00742 -3.13706 D74 -1.02716 0.00001 0.00525 -0.01185 -0.00660 -1.03376 D75 1.06226 0.00012 0.00490 -0.00941 -0.00452 1.05774 D76 1.04288 0.00004 0.00504 -0.01111 -0.00607 1.03682 D77 -3.13783 0.00012 0.00513 -0.01038 -0.00525 3.14011 D78 -1.04840 0.00023 0.00478 -0.00794 -0.00316 -1.05156 D79 -3.12002 0.00010 -0.00127 0.00508 0.00381 -3.11621 D80 0.03017 0.00012 -0.00198 0.00648 0.00450 0.03468 D81 0.00522 0.00005 -0.00016 0.00165 0.00148 0.00671 D82 -3.12777 0.00008 -0.00087 0.00305 0.00217 -3.12560 D83 3.11964 -0.00011 0.00136 -0.00537 -0.00401 3.11563 D84 -0.02108 -0.00012 0.00148 -0.00557 -0.00409 -0.02517 D85 -0.00631 -0.00006 0.00030 -0.00208 -0.00179 -0.00810 D86 3.13616 -0.00007 0.00041 -0.00228 -0.00187 3.13429 D87 -0.00104 -0.00001 -0.00008 -0.00029 -0.00037 -0.00141 D88 -3.13954 0.00001 -0.00020 0.00021 0.00001 -3.13952 D89 3.13190 -0.00004 0.00063 -0.00171 -0.00107 3.13083 D90 -0.00659 -0.00002 0.00051 -0.00120 -0.00069 -0.00728 D91 -0.00214 -0.00001 0.00019 -0.00066 -0.00046 -0.00261 D92 -3.13902 0.00001 0.00007 0.00015 0.00021 -3.13881 D93 3.13634 -0.00003 0.00031 -0.00116 -0.00085 3.13548 D94 -0.00054 -0.00001 0.00019 -0.00036 -0.00018 -0.00072 D95 0.00107 0.00000 -0.00006 0.00023 0.00017 0.00124 D96 -3.13691 0.00004 -0.00032 0.00148 0.00116 -3.13575 D97 3.13795 -0.00002 0.00007 -0.00057 -0.00051 3.13745 D98 -0.00003 0.00002 -0.00019 0.00068 0.00049 0.00046 D99 0.00320 0.00004 -0.00018 0.00115 0.00097 0.00417 D100 -3.13928 0.00005 -0.00030 0.00136 0.00105 -3.13822 D101 3.14120 0.00000 0.00007 -0.00010 -0.00002 3.14117 D102 -0.00128 0.00001 -0.00004 0.00011 0.00006 -0.00122 D103 3.14003 0.00005 -0.00049 0.00733 0.00684 -3.13632 D104 -0.00592 0.00018 -0.00228 0.01254 0.01025 0.00433 D105 -0.00347 0.00004 -0.00109 0.00233 0.00124 -0.00224 D106 3.13376 0.00016 -0.00289 0.00753 0.00465 3.13841 D107 -3.13645 -0.00006 0.00077 -0.00636 -0.00560 3.14114 D108 -0.00894 0.00003 0.00116 -0.00627 -0.00512 -0.01406 D109 0.00718 -0.00004 0.00141 -0.00104 0.00037 0.00755 D110 3.13469 0.00005 0.00180 -0.00095 0.00086 3.13554 D111 -0.00063 -0.00002 -0.00013 -0.00182 -0.00194 -0.00257 D112 3.13843 -0.00003 -0.00002 -0.00121 -0.00124 3.13719 D113 -3.13788 -0.00014 0.00167 -0.00701 -0.00535 3.13996 D114 0.00118 -0.00015 0.00177 -0.00640 -0.00464 -0.00346 D115 0.00105 0.00000 0.00103 -0.00001 0.00102 0.00207 D116 -3.13360 -0.00013 0.00102 -0.00387 -0.00285 -3.13645 D117 -3.13799 0.00001 0.00093 -0.00062 0.00031 -3.13769 D118 0.01055 -0.00012 0.00091 -0.00448 -0.00357 0.00698 D119 0.00268 -0.00001 -0.00071 0.00130 0.00060 0.00328 D120 -3.13328 -0.00005 -0.00075 -0.00021 -0.00096 -3.13423 D121 3.13732 0.00012 -0.00070 0.00517 0.00447 -3.14139 D122 0.00136 0.00008 -0.00073 0.00366 0.00292 0.00428 D123 -0.00683 0.00003 -0.00051 -0.00077 -0.00129 -0.00812 D124 -3.13449 -0.00006 -0.00090 -0.00086 -0.00176 -3.13626 D125 3.12917 0.00007 -0.00048 0.00073 0.00025 3.12942 D126 0.00151 -0.00002 -0.00086 0.00064 -0.00023 0.00128 D127 -3.13674 0.00003 -0.00307 -0.00057 -0.00364 -3.14037 D128 -0.00461 0.00005 -0.00325 -0.00060 -0.00386 -0.00847 D129 0.00158 -0.00009 0.00106 -0.00257 -0.00150 0.00008 D130 3.13370 -0.00007 0.00088 -0.00260 -0.00172 3.13198 D131 3.13504 0.00001 0.00314 0.00218 0.00533 3.14038 D132 0.00068 -0.00006 0.00346 0.00019 0.00365 0.00434 D133 -0.00346 0.00012 -0.00075 0.00407 0.00331 -0.00015 D134 -3.13782 0.00005 -0.00043 0.00207 0.00163 -3.13619 D135 0.00023 0.00002 -0.00046 -0.00016 -0.00062 -0.00039 D136 3.13961 0.00001 -0.00047 -0.00008 -0.00055 3.13906 D137 -3.13191 -0.00000 -0.00027 -0.00012 -0.00039 -3.13230 D138 0.00747 -0.00001 -0.00029 -0.00004 -0.00033 0.00714 D139 -0.00024 0.00002 -0.00050 0.00148 0.00098 0.00075 D140 3.13681 0.00005 -0.00040 0.00250 0.00210 3.13891 D141 -3.13961 0.00003 -0.00048 0.00140 0.00092 -3.13868 D142 -0.00256 0.00006 -0.00039 0.00243 0.00204 -0.00052 D143 -0.00162 0.00001 0.00081 0.00000 0.00081 -0.00081 D144 3.13710 0.00003 0.00026 0.00094 0.00120 3.13830 D145 -3.13867 -0.00002 0.00071 -0.00102 -0.00031 -3.13898 D146 0.00005 -0.00000 0.00016 -0.00008 0.00008 0.00013 D147 0.00353 -0.00009 -0.00018 -0.00284 -0.00302 0.00051 D148 3.13798 -0.00001 -0.00050 -0.00086 -0.00136 3.13662 D149 -3.13519 -0.00011 0.00037 -0.00378 -0.00341 -3.13860 D150 -0.00074 -0.00003 0.00005 -0.00180 -0.00175 -0.00249 D151 3.12073 -0.00044 0.00745 -0.02087 -0.01352 3.10721 D152 -0.01798 -0.00052 0.00830 -0.02272 -0.01450 -0.03248 D153 0.00709 0.00003 -0.00149 0.00143 -0.00004 0.00705 D154 -3.13162 -0.00005 -0.00064 -0.00042 -0.00102 -3.13264 D155 3.12329 0.00055 -0.00844 0.02579 0.01727 3.14055 D156 -0.04161 0.00035 -0.01033 0.02909 0.01869 -0.02292 D157 -0.04661 0.00011 0.00049 0.00343 0.00393 -0.04268 D158 3.07168 -0.00009 -0.00140 0.00673 0.00535 3.07703 D159 0.03273 -0.00015 0.00159 -0.00565 -0.00408 0.02865 D160 -3.12058 -0.00007 0.00109 -0.00249 -0.00140 -3.12198 D161 -3.11172 -0.00007 0.00075 -0.00382 -0.00311 -3.11483 D162 0.01816 0.00001 0.00025 -0.00067 -0.00043 0.01773 D163 -0.03309 0.00013 -0.00067 0.00494 0.00428 -0.02881 D164 3.11886 0.00015 -0.00071 0.00455 0.00384 3.12270 D165 3.12031 0.00005 -0.00017 0.00176 0.00158 3.12189 D166 -0.01093 0.00007 -0.00021 0.00136 0.00114 -0.00979 D167 -0.00638 0.00001 -0.00032 -0.00012 -0.00043 -0.00681 D168 -3.13001 0.00007 0.00036 -0.00012 0.00024 -3.12977 D169 3.12487 -0.00002 -0.00028 0.00027 0.00000 3.12487 D170 0.00124 0.00004 0.00041 0.00027 0.00067 0.00192 D171 0.04669 -0.00015 0.00040 -0.00417 -0.00378 0.04291 D172 -3.07179 0.00005 0.00227 -0.00741 -0.00516 -3.07696 D173 -3.11277 -0.00020 -0.00029 -0.00416 -0.00444 -3.11721 D174 0.05193 -0.00001 0.00159 -0.00740 -0.00583 0.04611 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.137348 0.001800 NO RMS Displacement 0.034027 0.001200 NO Predicted change in Energy=-1.903797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.438004 -0.491489 -0.146985 2 8 0 0.757763 -0.985387 -1.205905 3 6 0 1.746781 0.093044 -1.166021 4 6 0 1.141440 0.971913 -0.096599 5 6 0 0.828241 2.356562 -0.500442 6 8 0 0.816100 2.793148 -1.639510 7 8 0 0.492377 3.127937 0.576028 8 6 0 0.082076 4.478028 0.274812 9 6 0 -0.208289 5.172825 1.592605 10 1 0 -1.007613 4.659577 2.137557 11 1 0 0.682336 5.196380 2.229443 12 1 0 -0.527057 6.204864 1.408667 13 1 0 0.882747 4.976979 -0.280170 14 1 0 -0.799766 4.444845 -0.373432 15 1 0 1.648425 0.930601 0.866351 16 1 0 1.716248 0.596817 -2.136777 17 6 0 3.138453 -0.438677 -0.903578 18 6 0 3.374917 -1.726317 -0.413208 19 6 0 4.679488 -2.158139 -0.159324 20 6 0 5.761374 -1.309865 -0.393850 21 6 0 5.532236 -0.023003 -0.888616 22 6 0 4.231433 0.406946 -1.143295 23 1 0 4.056374 1.408161 -1.531400 24 1 0 6.368357 0.644696 -1.080242 25 1 0 6.775598 -1.647933 -0.198390 26 1 0 4.847816 -3.162943 0.220064 27 1 0 2.537294 -2.393334 -0.238639 28 6 0 -1.705293 0.686172 -0.778178 29 6 0 -1.790218 0.851702 -2.168070 30 6 0 -2.722146 1.731652 -2.716114 31 6 0 -3.581149 2.453456 -1.885246 32 6 0 -3.501305 2.292100 -0.501344 33 6 0 -2.564890 1.416348 0.053517 34 1 0 -2.518946 1.298467 1.131222 35 1 0 -4.170600 2.844723 0.152974 36 1 0 -4.310196 3.135349 -2.314490 37 1 0 -2.774678 1.853583 -3.794382 38 1 0 -1.127206 0.293402 -2.822703 39 6 0 -1.425482 -2.070077 -0.527644 40 6 0 -0.924029 -3.147813 -1.274121 41 6 0 -1.708107 -4.281002 -1.517987 42 6 0 -3.007277 -4.359660 -1.020813 43 6 0 -3.522249 -3.295691 -0.276175 44 6 0 -2.739052 -2.168774 -0.034994 45 1 0 -3.163907 -1.352225 0.543045 46 1 0 -4.535537 -3.343186 0.114831 47 1 0 -3.617053 -5.238932 -1.212462 48 1 0 -1.296664 -5.101100 -2.101200 49 1 0 0.080598 -3.099004 -1.675042 50 6 0 -0.436140 -0.660722 1.705740 51 6 0 -0.437191 -1.930988 2.301648 52 6 0 -0.394454 -2.063404 3.691334 53 6 0 -0.384667 -0.930576 4.504316 54 6 0 -0.382878 0.338552 3.920432 55 6 0 -0.382623 0.474554 2.532860 56 1 0 -0.320147 1.465633 2.094578 57 1 0 -0.364161 1.227095 4.545944 58 1 0 -0.369147 -1.033355 5.586065 59 1 0 -0.377439 -3.055529 4.134289 60 1 0 -0.469554 -2.821745 1.684323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1331927 0.1224370 0.0959144 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3619.3060398613 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999675 0.000036 -0.005516 0.024894 Ang= 2.92 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34466835 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002662671 0.000340116 0.000580734 2 8 0.000256115 -0.000107289 0.000476235 3 6 -0.001230034 -0.000067658 -0.000195517 4 6 -0.001717533 -0.000159361 -0.000364316 5 6 0.000976681 -0.000216200 0.000212415 6 8 -0.000299081 0.000386859 -0.000149230 7 8 0.000070627 -0.000263215 -0.000109530 8 6 0.000089630 0.000228225 0.000106997 9 6 0.000007390 0.000045585 -0.000085737 10 1 -0.000020976 -0.000035880 -0.000166219 11 1 -0.000128279 -0.000053119 0.000083595 12 1 0.000012948 -0.000000840 0.000010773 13 1 -0.000010771 -0.000171909 0.000076052 14 1 0.000006461 0.000080972 0.000023613 15 1 0.000104339 -0.000064736 -0.000007692 16 1 0.000315810 -0.000043675 -0.000027462 17 6 0.000213416 -0.000157325 0.000166471 18 6 0.000191631 0.000184007 -0.000102358 19 6 0.000022977 -0.000103860 -0.000064732 20 6 -0.000036521 -0.000113191 -0.000054614 21 6 -0.000049499 0.000070512 -0.000062944 22 6 -0.000085092 0.000077855 0.000113018 23 1 -0.000023622 -0.000055983 0.000061820 24 1 -0.000007479 -0.000012380 0.000002944 25 1 -0.000011633 0.000021249 -0.000008189 26 1 -0.000009406 0.000004744 0.000017320 27 1 -0.000049207 -0.000049467 0.000053013 28 6 0.000071018 0.000090757 -0.000617618 29 6 0.000127981 0.000077847 0.000025557 30 6 -0.000012223 0.000001789 -0.000274860 31 6 -0.000153253 0.000073833 0.000199412 32 6 0.000128597 0.000131549 0.000186119 33 6 -0.000139724 -0.000348645 -0.000036184 34 1 0.000067882 0.000026565 -0.000038323 35 1 -0.000030018 -0.000019393 -0.000018642 36 1 0.000096196 0.000000954 -0.000021861 37 1 0.000022007 -0.000012764 0.000012871 38 1 -0.000138801 0.000059268 0.000000924 39 6 -0.000305656 0.000604571 -0.000045143 40 6 -0.000726284 0.000138717 0.000074524 41 6 0.000707667 -0.000003438 -0.000093191 42 6 -0.000178284 -0.000096125 -0.000297352 43 6 -0.000236900 0.000053539 0.000143923 44 6 0.000283908 -0.000312703 0.000279973 45 1 -0.000020787 -0.000009148 0.000060456 46 1 0.000077094 -0.000000519 -0.000030194 47 1 0.000033261 0.000031160 0.000060611 48 1 0.000028974 -0.000024570 0.000058097 49 1 0.000104694 0.000001628 -0.000039117 50 6 -0.001434367 -0.000235869 -0.000176346 51 6 0.000251791 0.000177444 -0.000000570 52 6 0.000150140 -0.000073279 -0.000139725 53 6 -0.000124958 -0.000032273 0.000164260 54 6 -0.000085182 -0.000266485 0.000053965 55 6 0.000345173 0.000055283 0.000158755 56 1 -0.000190847 0.000175619 -0.000216094 57 1 0.000033513 0.000025365 0.000060499 58 1 0.000034830 0.000098080 0.000098629 59 1 -0.000043609 -0.000006445 -0.000102537 60 1 0.000004605 -0.000146344 -0.000077276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662671 RMS 0.000333689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893600 RMS 0.000144493 Search for a local minimum. Step number 17 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -2.53D-04 DEPred=-1.90D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0255D+00 5.7203D-01 Trust test= 1.33D+00 RLast= 1.91D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00304 0.00393 0.00460 0.00579 Eigenvalues --- 0.00726 0.00862 0.01066 0.01501 0.01602 Eigenvalues --- 0.01776 0.01824 0.01952 0.02207 0.02407 Eigenvalues --- 0.02649 0.02704 0.02808 0.02830 0.02834 Eigenvalues --- 0.02838 0.02847 0.02847 0.02850 0.02851 Eigenvalues --- 0.02854 0.02855 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02860 0.02860 Eigenvalues --- 0.02861 0.02862 0.02862 0.02862 0.02863 Eigenvalues --- 0.02863 0.02865 0.02865 0.02869 0.02889 Eigenvalues --- 0.02911 0.03050 0.03695 0.04262 0.04530 Eigenvalues --- 0.04887 0.05065 0.05478 0.05516 0.05546 Eigenvalues --- 0.05676 0.06319 0.06761 0.07752 0.08424 Eigenvalues --- 0.09922 0.11375 0.13039 0.13693 0.14634 Eigenvalues --- 0.15584 0.15830 0.15974 0.15990 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16006 0.16026 0.16044 Eigenvalues --- 0.16049 0.16085 0.16326 0.16500 0.17253 Eigenvalues --- 0.19976 0.21728 0.21922 0.21998 0.22000 Eigenvalues --- 0.22001 0.22004 0.22010 0.22032 0.22069 Eigenvalues --- 0.22253 0.22879 0.23124 0.23399 0.23487 Eigenvalues --- 0.23783 0.24140 0.24624 0.24944 0.25029 Eigenvalues --- 0.25588 0.25723 0.27156 0.27490 0.28904 Eigenvalues --- 0.29015 0.30198 0.31572 0.31816 0.31852 Eigenvalues --- 0.32094 0.32155 0.32194 0.32243 0.32314 Eigenvalues --- 0.32367 0.32571 0.33244 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33264 0.33270 0.33271 Eigenvalues --- 0.33285 0.33295 0.33310 0.33340 0.33405 Eigenvalues --- 0.33453 0.33608 0.33640 0.33691 0.34076 Eigenvalues --- 0.37329 0.39509 0.43316 0.50092 0.50441 Eigenvalues --- 0.50514 0.50563 0.50636 0.50685 0.50994 Eigenvalues --- 0.51165 0.52370 0.55707 0.56066 0.56293 Eigenvalues --- 0.56474 0.56585 0.56680 0.56702 0.56730 Eigenvalues --- 0.56758 0.56788 0.56807 0.56820 0.56871 Eigenvalues --- 0.56880 0.57107 0.58247 0.99748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-1.83462507D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.87071 -0.46883 -0.51214 0.11026 Iteration 1 RMS(Cart)= 0.03442676 RMS(Int)= 0.00039253 Iteration 2 RMS(Cart)= 0.00067072 RMS(Int)= 0.00009152 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00009152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15935 0.00016 0.00930 -0.00129 0.00803 3.16738 R2 4.07004 -0.00089 -0.01655 -0.00319 -0.01963 4.05040 R3 3.48003 0.00019 0.00497 -0.00075 0.00422 3.48425 R4 3.59145 0.00030 0.00056 0.00499 0.00555 3.59700 R5 3.51572 -0.00016 -0.00621 0.00266 -0.00355 3.51217 R6 2.76621 -0.00077 -0.00215 -0.00175 -0.00399 2.76222 R7 2.85499 0.00011 0.00015 0.00067 0.00074 2.85573 R8 2.06758 0.00008 -0.00088 0.00076 -0.00012 2.06746 R9 2.85865 0.00004 -0.00198 0.00105 -0.00093 2.85772 R10 2.78915 0.00034 0.00340 0.00012 0.00352 2.79267 R11 2.05799 -0.00001 0.00076 -0.00040 0.00036 2.05836 R12 2.30533 -0.00044 -0.00072 -0.00040 -0.00112 2.30421 R13 2.58182 0.00004 -0.00181 0.00061 -0.00120 2.58062 R14 2.72660 -0.00011 0.00007 -0.00036 -0.00029 2.72631 R15 2.86817 0.00008 -0.00043 0.00060 0.00017 2.86834 R16 2.06839 0.00009 -0.00040 0.00059 0.00019 2.06858 R17 2.06920 -0.00007 -0.00034 -0.00021 -0.00055 2.06864 R18 2.06950 0.00010 -0.00049 0.00059 0.00009 2.06959 R19 2.06951 -0.00012 0.00016 -0.00061 -0.00045 2.06906 R20 2.07057 0.00000 -0.00022 0.00011 -0.00011 2.07046 R21 2.64183 -0.00004 -0.00004 0.00007 0.00003 2.64186 R22 2.65044 -0.00009 -0.00059 0.00002 -0.00056 2.64988 R23 2.64078 -0.00015 -0.00066 -0.00012 -0.00078 2.63999 R24 2.05016 0.00002 -0.00023 0.00017 -0.00006 2.05010 R25 2.63551 -0.00009 0.00027 -0.00027 -0.00000 2.63551 R26 2.05442 0.00001 -0.00042 0.00022 -0.00020 2.05422 R27 2.64110 -0.00010 -0.00075 0.00007 -0.00068 2.64042 R28 2.05376 0.00000 -0.00044 0.00020 -0.00024 2.05352 R29 2.63331 -0.00008 0.00017 -0.00016 0.00001 2.63332 R30 2.05419 -0.00000 -0.00036 0.00012 -0.00024 2.05395 R31 2.05599 0.00002 -0.00039 0.00022 -0.00017 2.05582 R32 2.64994 -0.00011 -0.00120 0.00076 -0.00044 2.64950 R33 2.64817 -0.00001 0.00015 -0.00003 0.00013 2.64830 R34 2.63422 -0.00000 0.00016 -0.00017 -0.00001 2.63421 R35 2.05262 0.00001 -0.00084 0.00037 -0.00047 2.05215 R36 2.63834 -0.00025 -0.00040 -0.00032 -0.00072 2.63762 R37 2.05302 0.00002 -0.00047 0.00026 -0.00020 2.05282 R38 2.63723 -0.00008 0.00013 -0.00035 -0.00022 2.63702 R39 2.05341 0.00000 -0.00029 0.00011 -0.00018 2.05323 R40 2.64000 -0.00020 -0.00035 -0.00022 -0.00057 2.63943 R41 2.05406 0.00002 -0.00046 0.00025 -0.00021 2.05385 R42 2.05055 0.00005 0.00005 -0.00005 -0.00000 2.05055 R43 2.65249 -0.00005 0.00198 -0.00118 0.00081 2.65329 R44 2.65768 -0.00030 0.00059 -0.00096 -0.00037 2.65731 R45 2.64451 -0.00058 -0.00137 -0.00053 -0.00190 2.64262 R46 2.04614 0.00003 0.00098 -0.00053 0.00046 2.04660 R47 2.63290 0.00019 0.00065 0.00004 0.00068 2.63359 R48 2.05449 0.00004 -0.00050 0.00036 -0.00014 2.05436 R49 2.64002 -0.00014 -0.00008 -0.00017 -0.00025 2.63977 R50 2.05423 -0.00002 -0.00036 0.00006 -0.00030 2.05393 R51 2.63311 0.00013 -0.00050 0.00058 0.00008 2.63319 R52 2.05441 -0.00002 -0.00035 0.00005 -0.00031 2.05411 R53 2.05397 -0.00006 0.00122 -0.00106 0.00016 2.05413 R54 2.65147 -0.00015 0.00057 -0.00060 -0.00004 2.65143 R55 2.65629 0.00007 -0.00171 0.00110 -0.00061 2.65568 R56 2.63926 -0.00005 -0.00172 0.00062 -0.00110 2.63816 R57 2.04892 -0.00006 -0.00039 -0.00004 -0.00043 2.04850 R58 2.63502 -0.00029 0.00131 -0.00122 0.00010 2.63512 R59 2.05347 0.00001 -0.00039 0.00019 -0.00020 2.05327 R60 2.63995 -0.00000 -0.00157 0.00058 -0.00099 2.63896 R61 2.05362 0.00002 -0.00049 0.00027 -0.00021 2.05341 R62 2.63470 -0.00023 0.00055 -0.00056 -0.00000 2.63469 R63 2.05375 -0.00002 -0.00048 0.00014 -0.00034 2.05341 R64 2.05123 -0.00024 -0.00029 -0.00070 -0.00099 2.05024 A1 1.25669 0.00010 -0.00013 0.00191 0.00163 1.25833 A2 2.05333 -0.00005 0.00709 -0.00016 0.00679 2.06012 A3 1.57018 -0.00020 -0.01032 0.00086 -0.00959 1.56059 A4 2.21826 0.00038 0.00173 -0.00014 0.00168 2.21994 A5 1.64904 -0.00026 0.00089 -0.00152 -0.00093 1.64812 A6 2.82430 -0.00011 -0.00925 0.00226 -0.00694 2.81737 A7 1.60858 0.00052 0.00431 0.00670 0.01121 1.61979 A8 1.67595 0.00037 -0.00441 0.00358 -0.00126 1.67470 A9 1.98252 -0.00025 -0.00795 0.00238 -0.00560 1.97692 A10 1.69555 -0.00044 0.01176 -0.01199 0.00029 1.69584 A11 1.82177 -0.00017 -0.00218 -0.00242 -0.00449 1.81728 A12 1.74888 0.00012 -0.00373 0.00186 -0.00189 1.74699 A13 1.87150 0.00009 0.00229 0.00152 0.00377 1.87526 A14 1.94695 -0.00003 0.00234 -0.00006 0.00232 1.94927 A15 1.92731 -0.00007 0.00092 -0.00150 -0.00067 1.92665 A16 2.03788 -0.00006 -0.00007 -0.00037 -0.00035 2.03753 A17 1.91925 -0.00003 -0.00153 -0.00102 -0.00255 1.91670 A18 1.45253 -0.00005 0.00615 -0.00185 0.00436 1.45689 A19 2.06623 0.00031 0.00570 0.00083 0.00650 2.07273 A20 1.91379 -0.00003 -0.00260 0.00369 0.00104 1.91482 A21 2.02315 -0.00016 0.00262 -0.00409 -0.00158 2.02157 A22 2.00127 0.00007 -0.00050 -0.00061 -0.00116 2.00011 A23 1.95661 -0.00009 -0.00757 0.00153 -0.00601 1.95060 A24 2.20598 -0.00048 0.00095 -0.00252 -0.00159 2.20439 A25 1.94578 0.00055 -0.00163 0.00227 0.00063 1.94640 A26 2.13079 -0.00007 0.00113 -0.00014 0.00097 2.13176 A27 2.01941 -0.00017 0.00011 -0.00053 -0.00042 2.01899 A28 1.87705 0.00009 -0.00062 0.00097 0.00034 1.87739 A29 1.90115 -0.00003 -0.00337 0.00236 -0.00102 1.90014 A30 1.90102 -0.00006 0.00401 -0.00321 0.00079 1.90181 A31 1.95142 0.00008 -0.00157 0.00216 0.00058 1.95200 A32 1.95392 -0.00004 0.00117 -0.00127 -0.00010 1.95381 A33 1.87839 -0.00005 0.00042 -0.00104 -0.00061 1.87777 A34 1.93600 0.00018 -0.00325 0.00292 -0.00033 1.93568 A35 1.93816 -0.00016 0.00354 -0.00310 0.00044 1.93860 A36 1.91886 -0.00002 -0.00045 0.00003 -0.00043 1.91844 A37 1.89051 0.00001 -0.00010 0.00028 0.00018 1.89069 A38 1.88875 -0.00007 0.00008 -0.00033 -0.00025 1.88850 A39 1.89016 0.00007 0.00018 0.00021 0.00039 1.89055 A40 2.14149 -0.00008 -0.00068 -0.00033 -0.00102 2.14047 A41 2.06615 0.00010 0.00025 0.00068 0.00093 2.06708 A42 2.07540 -0.00002 0.00036 -0.00034 0.00002 2.07542 A43 2.10163 0.00002 -0.00053 0.00041 -0.00012 2.10151 A44 2.08534 -0.00003 -0.00000 -0.00018 -0.00019 2.08515 A45 2.09618 0.00001 0.00052 -0.00023 0.00029 2.09647 A46 2.10097 -0.00000 0.00031 -0.00023 0.00008 2.10105 A47 2.08696 0.00001 -0.00010 0.00013 0.00003 2.08699 A48 2.09524 -0.00000 -0.00020 0.00010 -0.00011 2.09514 A49 2.08562 0.00002 0.00010 0.00002 0.00013 2.08575 A50 2.09959 -0.00003 -0.00005 -0.00022 -0.00027 2.09932 A51 2.09796 0.00001 -0.00006 0.00019 0.00014 2.09810 A52 2.09652 -0.00001 -0.00033 0.00012 -0.00021 2.09631 A53 2.09655 0.00001 0.00016 0.00003 0.00019 2.09674 A54 2.09011 -0.00001 0.00016 -0.00014 0.00002 2.09012 A55 2.10620 -0.00000 0.00008 0.00002 0.00010 2.10630 A56 2.08336 -0.00000 -0.00013 -0.00004 -0.00017 2.08319 A57 2.09362 0.00001 0.00005 0.00002 0.00007 2.09369 A58 2.04529 -0.00036 0.00097 -0.00289 -0.00193 2.04336 A59 2.15545 0.00040 -0.00113 0.00359 0.00245 2.15790 A60 2.08242 -0.00005 0.00013 -0.00066 -0.00054 2.08188 A61 2.09981 0.00001 0.00014 0.00025 0.00039 2.10019 A62 2.09407 -0.00005 0.00035 -0.00024 0.00010 2.09416 A63 2.08931 0.00004 -0.00047 -0.00001 -0.00048 2.08883 A64 2.09869 0.00000 -0.00017 0.00012 -0.00005 2.09864 A65 2.08677 -0.00000 0.00015 -0.00012 0.00002 2.08679 A66 2.09772 0.00000 0.00003 0.00000 0.00003 2.09775 A67 2.08882 0.00000 0.00015 -0.00028 -0.00013 2.08869 A68 2.09688 0.00003 -0.00022 0.00042 0.00020 2.09708 A69 2.09748 -0.00003 0.00008 -0.00014 -0.00006 2.09742 A70 2.09981 0.00005 -0.00024 0.00043 0.00019 2.10000 A71 2.09778 -0.00004 -0.00008 -0.00017 -0.00025 2.09753 A72 2.08559 -0.00000 0.00033 -0.00026 0.00007 2.08565 A73 2.09679 -0.00001 -0.00000 0.00016 0.00015 2.09694 A74 2.10235 0.00002 -0.00005 0.00033 0.00027 2.10262 A75 2.08397 -0.00001 0.00003 -0.00042 -0.00040 2.08357 A76 2.16356 0.00001 -0.00390 0.00298 -0.00094 2.16262 A77 2.06397 0.00002 0.00545 -0.00312 0.00231 2.06628 A78 2.05566 -0.00003 -0.00149 0.00013 -0.00137 2.05428 A79 2.11094 0.00007 0.00022 0.00025 0.00047 2.11141 A80 2.08722 -0.00014 -0.00078 -0.00032 -0.00110 2.08612 A81 2.08499 0.00007 0.00054 0.00009 0.00062 2.08561 A82 2.10131 0.00009 0.00067 0.00019 0.00086 2.10217 A83 2.08549 -0.00009 -0.00238 0.00050 -0.00188 2.08360 A84 2.09638 0.00001 0.00171 -0.00069 0.00103 2.09741 A85 2.08395 -0.00011 -0.00039 -0.00051 -0.00090 2.08305 A86 2.10112 -0.00001 0.00069 -0.00058 0.00012 2.10124 A87 2.09811 0.00013 -0.00031 0.00108 0.00078 2.09889 A88 2.09556 -0.00007 -0.00021 -0.00001 -0.00022 2.09534 A89 2.09671 0.00011 0.00115 0.00012 0.00127 2.09798 A90 2.09091 -0.00005 -0.00094 -0.00011 -0.00105 2.08985 A91 2.11895 0.00005 0.00119 -0.00004 0.00116 2.12011 A92 2.09285 -0.00003 -0.00035 0.00005 -0.00031 2.09254 A93 2.07137 -0.00002 -0.00085 0.00001 -0.00085 2.07053 A94 2.10053 0.00011 0.00239 -0.00197 0.00046 2.10098 A95 2.10896 -0.00004 -0.00503 0.00382 -0.00117 2.10778 A96 2.07295 -0.00008 0.00226 -0.00177 0.00051 2.07346 A97 2.10413 0.00005 -0.00161 0.00128 -0.00034 2.10379 A98 2.09668 -0.00014 -0.00039 -0.00092 -0.00131 2.09537 A99 2.08237 0.00009 0.00200 -0.00035 0.00165 2.08402 A100 2.09824 0.00000 0.00013 -0.00003 0.00010 2.09834 A101 2.08593 0.00006 0.00027 0.00037 0.00065 2.08657 A102 2.09899 -0.00006 -0.00039 -0.00035 -0.00074 2.09825 A103 2.08792 0.00000 0.00073 -0.00044 0.00029 2.08820 A104 2.09859 -0.00007 -0.00052 -0.00030 -0.00082 2.09777 A105 2.09664 0.00007 -0.00019 0.00073 0.00054 2.09718 A106 2.09969 0.00002 -0.00027 0.00017 -0.00009 2.09960 A107 2.09695 -0.00001 0.00047 -0.00030 0.00016 2.09711 A108 2.08640 -0.00002 -0.00014 0.00007 -0.00008 2.08632 A109 2.10230 -0.00000 -0.00099 0.00077 -0.00025 2.10205 A110 2.09674 0.00017 -0.00069 0.00175 0.00104 2.09777 A111 2.08395 -0.00016 0.00189 -0.00256 -0.00069 2.08326 D1 -0.05352 0.00004 0.00081 -0.00403 -0.00307 -0.05659 D2 1.43981 -0.00020 -0.00091 -0.00473 -0.00575 1.43405 D3 3.12905 0.00010 -0.01079 -0.00023 -0.01189 3.11716 D4 -1.42717 -0.00056 -0.00366 -0.01469 -0.01868 -1.44585 D5 0.05058 -0.00005 -0.00082 0.00381 0.00285 0.05343 D6 2.07264 -0.00022 0.00615 -0.00177 0.00430 2.07695 D7 -1.93588 -0.00010 -0.00230 0.00497 0.00257 -1.93331 D8 -2.00263 -0.00008 -0.00804 0.00364 -0.00448 -2.00711 D9 0.01943 -0.00025 -0.00107 -0.00194 -0.00302 0.01641 D10 2.29409 -0.00013 -0.00952 0.00480 -0.00475 2.28934 D11 0.18225 0.00013 -0.04483 0.01699 -0.02774 0.15451 D12 2.20432 -0.00004 -0.03786 0.01141 -0.02629 2.17803 D13 -1.80421 0.00008 -0.04632 0.01815 -0.02802 -1.83223 D14 2.29314 0.00014 -0.00050 0.00068 0.00007 2.29320 D15 -1.96798 -0.00003 0.00646 -0.00490 0.00152 -1.96646 D16 0.30668 0.00009 -0.00199 0.00184 -0.00021 0.30647 D17 0.25941 -0.00006 0.00104 0.00594 0.00689 0.26630 D18 -2.87433 -0.00004 0.00747 0.00182 0.00920 -2.86513 D19 1.51628 -0.00008 0.00050 0.00732 0.00765 1.52394 D20 -1.61746 -0.00006 0.00694 0.00319 0.00996 -1.60749 D21 -1.36601 -0.00002 0.01415 0.00309 0.01760 -1.34841 D22 1.78344 -0.00000 0.02059 -0.00103 0.01990 1.80335 D23 -3.12045 0.00034 0.00474 0.01425 0.01890 -3.10155 D24 0.02900 0.00036 0.01117 0.01013 0.02121 0.05020 D25 0.15973 0.00023 0.02619 0.01208 0.03836 0.19809 D26 -2.98073 0.00030 0.01555 0.01920 0.03483 -2.94590 D27 0.03453 0.00006 0.06808 -0.00052 0.06738 0.10191 D28 -3.10592 0.00013 0.05744 0.00660 0.06385 -3.04207 D29 2.21589 0.00018 0.03171 0.01222 0.04402 2.25991 D30 -0.92456 0.00025 0.02107 0.01934 0.04049 -0.88407 D31 -2.06437 -0.00008 0.02486 0.01323 0.03811 -2.02626 D32 1.07836 -0.00001 0.01422 0.02035 0.03458 1.11294 D33 -1.11546 0.00035 -0.01033 0.00822 -0.00207 -1.11752 D34 1.98384 0.00024 -0.01793 0.01049 -0.00739 1.97644 D35 -2.31900 -0.00010 -0.01268 0.00042 -0.01265 -2.33165 D36 0.78029 -0.00020 -0.02028 0.00269 -0.01798 0.76231 D37 2.29135 -0.00002 -0.01499 -0.00108 -0.01608 2.27527 D38 -0.89254 -0.00012 -0.02259 0.00119 -0.02141 -0.91395 D39 0.54953 -0.00017 -0.01408 0.00003 -0.01369 0.53584 D40 -2.63436 -0.00028 -0.02168 0.00230 -0.01902 -2.65338 D41 0.07376 -0.00006 -0.00148 0.00556 0.00386 0.07762 D42 -1.93832 -0.00007 -0.00170 0.00588 0.00411 -1.93421 D43 2.24256 -0.00008 -0.00266 0.00620 0.00344 2.24600 D44 -0.05583 0.00003 0.00074 -0.00427 -0.00339 -0.05922 D45 -2.12108 -0.00027 -0.00886 -0.00378 -0.01258 -2.13367 D46 1.83870 -0.00002 0.00061 -0.00105 -0.00035 1.83835 D47 1.91362 0.00017 0.00185 -0.00220 -0.00030 1.91332 D48 -0.15163 -0.00013 -0.00775 -0.00171 -0.00949 -0.16113 D49 -2.47504 0.00012 0.00172 0.00102 0.00274 -2.47230 D50 -2.16041 0.00002 0.00048 -0.00529 -0.00476 -2.16516 D51 2.05753 -0.00028 -0.00912 -0.00480 -0.01395 2.04357 D52 -0.26588 -0.00003 0.00035 -0.00207 -0.00172 -0.26759 D53 -0.27551 -0.00012 -0.03508 -0.00728 -0.04238 -0.31790 D54 2.88466 -0.00009 -0.02982 -0.00818 -0.03803 2.84663 D55 1.72046 -0.00002 -0.03826 -0.00515 -0.04337 1.67709 D56 -1.40255 0.00001 -0.03300 -0.00606 -0.03903 -1.44157 D57 -2.34958 -0.00020 -0.03842 -0.00846 -0.04689 -2.39647 D58 0.81060 -0.00017 -0.03316 -0.00937 -0.04254 0.76806 D59 -1.47455 0.00014 -0.00210 0.00558 0.00341 -1.47114 D60 1.62904 0.00001 0.00985 -0.00613 0.00365 1.63269 D61 0.20999 0.00016 0.01026 0.00125 0.01156 0.22155 D62 -2.96960 0.00002 0.02221 -0.01046 0.01180 -2.95780 D63 2.55360 -0.00001 0.00407 -0.00229 0.00179 2.55540 D64 -0.62599 -0.00015 0.01602 -0.01400 0.00203 -0.62396 D65 -3.07251 0.00008 -0.01346 0.01234 -0.00112 -3.07363 D66 0.03298 -0.00006 -0.00210 0.00115 -0.00095 0.03203 D67 -3.11507 -0.00006 -0.00210 -0.00240 -0.00451 -3.11957 D68 -0.99702 0.00008 -0.00633 0.00214 -0.00419 -1.00121 D69 1.04715 -0.00003 -0.00546 0.00042 -0.00505 1.04210 D70 -1.05077 -0.00001 -0.00278 -0.00596 -0.00873 -1.05951 D71 1.05252 0.00001 -0.00270 -0.00572 -0.00843 1.04409 D72 -3.13916 -0.00002 -0.00051 -0.00742 -0.00794 3.13609 D73 -3.13706 -0.00007 0.00270 -0.01075 -0.00805 3.13808 D74 -1.03376 -0.00005 0.00277 -0.01051 -0.00774 -1.04151 D75 1.05774 -0.00008 0.00497 -0.01221 -0.00725 1.05050 D76 1.03682 -0.00004 0.00244 -0.01004 -0.00760 1.02922 D77 3.14011 -0.00002 0.00251 -0.00980 -0.00729 3.13282 D78 -1.05156 -0.00005 0.00471 -0.01150 -0.00680 -1.05836 D79 -3.11621 0.00004 0.00617 -0.00106 0.00511 -3.11110 D80 0.03468 0.00007 0.00844 -0.00086 0.00757 0.04225 D81 0.00671 0.00001 0.00089 -0.00014 0.00075 0.00745 D82 -3.12560 0.00004 0.00315 0.00006 0.00321 -3.12238 D83 3.11563 -0.00006 -0.00656 0.00064 -0.00593 3.10970 D84 -0.02517 -0.00007 -0.00593 0.00009 -0.00585 -0.03102 D85 -0.00810 -0.00003 -0.00150 -0.00023 -0.00174 -0.00983 D86 3.13429 -0.00004 -0.00087 -0.00078 -0.00165 3.13264 D87 -0.00141 0.00001 0.00012 0.00041 0.00054 -0.00088 D88 -3.13952 0.00001 0.00045 0.00042 0.00087 -3.13866 D89 3.13083 -0.00002 -0.00216 0.00021 -0.00195 3.12888 D90 -0.00728 -0.00002 -0.00184 0.00022 -0.00162 -0.00890 D91 -0.00261 -0.00002 -0.00054 -0.00031 -0.00085 -0.00346 D92 -3.13881 -0.00001 0.00033 -0.00033 -0.00000 -3.13881 D93 3.13548 -0.00002 -0.00086 -0.00032 -0.00118 3.13430 D94 -0.00072 -0.00001 0.00001 -0.00034 -0.00033 -0.00105 D95 0.00124 0.00000 -0.00007 -0.00006 -0.00013 0.00110 D96 -3.13575 0.00002 0.00129 0.00008 0.00137 -3.13438 D97 3.13745 -0.00001 -0.00094 -0.00004 -0.00098 3.13646 D98 0.00046 0.00001 0.00042 0.00011 0.00052 0.00098 D99 0.00417 0.00002 0.00110 0.00034 0.00144 0.00561 D100 -3.13822 0.00003 0.00047 0.00089 0.00136 -3.13687 D101 3.14117 0.00000 -0.00025 0.00019 -0.00006 3.14111 D102 -0.00122 0.00001 -0.00088 0.00074 -0.00014 -0.00136 D103 -3.13632 0.00004 0.00889 -0.00527 0.00362 -3.13269 D104 0.00433 0.00009 0.01376 -0.00745 0.00632 0.01064 D105 -0.00224 0.00002 0.00274 -0.00130 0.00143 -0.00080 D106 3.13841 0.00007 0.00761 -0.00349 0.00412 -3.14065 D107 3.14114 -0.00006 -0.00678 0.00373 -0.00304 3.13809 D108 -0.01406 0.00001 -0.01037 0.00967 -0.00069 -0.01475 D109 0.00755 -0.00004 -0.00021 -0.00046 -0.00068 0.00688 D110 3.13554 0.00003 -0.00380 0.00547 0.00168 3.13722 D111 -0.00257 0.00001 -0.00237 0.00091 -0.00146 -0.00404 D112 3.13719 -0.00001 -0.00086 -0.00018 -0.00104 3.13615 D113 3.13996 -0.00004 -0.00724 0.00308 -0.00415 3.13582 D114 -0.00346 -0.00006 -0.00572 0.00200 -0.00372 -0.00718 D115 0.00207 -0.00001 -0.00054 0.00126 0.00072 0.00279 D116 -3.13645 -0.00006 -0.00111 -0.00033 -0.00145 -3.13790 D117 -3.13769 0.00001 -0.00206 0.00236 0.00030 -3.13739 D118 0.00698 -0.00004 -0.00264 0.00076 -0.00188 0.00511 D119 0.00328 -0.00001 0.00307 -0.00303 0.00003 0.00331 D120 -3.13423 -0.00000 0.00147 -0.00183 -0.00036 -3.13459 D121 -3.14139 0.00003 0.00364 -0.00144 0.00220 -3.13919 D122 0.00428 0.00004 0.00205 -0.00023 0.00182 0.00610 D123 -0.00812 0.00004 -0.00269 0.00264 -0.00005 -0.00817 D124 -3.13626 -0.00003 0.00086 -0.00324 -0.00238 -3.13864 D125 3.12942 0.00003 -0.00111 0.00144 0.00033 3.12975 D126 0.00128 -0.00004 0.00244 -0.00444 -0.00200 -0.00072 D127 -3.14037 0.00003 -0.00872 0.00534 -0.00330 3.13951 D128 -0.00847 0.00004 -0.01104 0.00714 -0.00384 -0.01231 D129 0.00008 -0.00004 0.00197 -0.00174 0.00021 0.00030 D130 3.13198 -0.00002 -0.00035 0.00005 -0.00032 3.13166 D131 3.14038 -0.00003 0.00983 -0.00559 0.00431 -3.13850 D132 0.00434 -0.00003 0.01134 -0.00767 0.00373 0.00806 D133 -0.00015 0.00004 -0.00008 0.00108 0.00100 0.00085 D134 -3.13619 0.00004 0.00143 -0.00100 0.00042 -3.13577 D135 -0.00039 0.00002 -0.00290 0.00198 -0.00091 -0.00130 D136 3.13906 -0.00000 -0.00174 0.00058 -0.00116 3.13789 D137 -3.13230 0.00001 -0.00058 0.00019 -0.00036 -3.13266 D138 0.00714 -0.00001 0.00058 -0.00120 -0.00061 0.00653 D139 0.00075 0.00000 0.00188 -0.00148 0.00039 0.00114 D140 3.13891 0.00001 0.00236 -0.00137 0.00099 3.13990 D141 -3.13868 0.00002 0.00072 -0.00008 0.00065 -3.13803 D142 -0.00052 0.00002 0.00121 0.00003 0.00125 0.00073 D143 -0.00081 0.00000 -0.00000 0.00082 0.00081 0.00000 D144 3.13830 -0.00000 0.00079 0.00009 0.00089 3.13918 D145 -3.13898 -0.00000 -0.00049 0.00071 0.00022 -3.13876 D146 0.00013 -0.00001 0.00030 -0.00002 0.00029 0.00042 D147 0.00051 -0.00002 -0.00090 -0.00064 -0.00153 -0.00101 D148 3.13662 -0.00002 -0.00240 0.00142 -0.00095 3.13567 D149 -3.13860 -0.00002 -0.00169 0.00009 -0.00161 -3.14021 D150 -0.00249 -0.00001 -0.00319 0.00214 -0.00103 -0.00352 D151 3.10721 -0.00011 -0.00994 0.00333 -0.00663 3.10058 D152 -0.03248 -0.00015 -0.00928 0.00111 -0.00819 -0.04067 D153 0.00705 -0.00001 -0.00234 0.00097 -0.00137 0.00568 D154 -3.13264 -0.00005 -0.00168 -0.00125 -0.00292 -3.13556 D155 3.14055 0.00013 0.01298 -0.00349 0.00948 -3.13315 D156 -0.02292 0.00015 0.02125 -0.00566 0.01558 -0.00734 D157 -0.04268 0.00004 0.00550 -0.00126 0.00424 -0.03844 D158 3.07703 0.00006 0.01377 -0.00343 0.01034 3.08737 D159 0.02865 -0.00005 -0.00185 -0.00142 -0.00327 0.02539 D160 -3.12198 -0.00004 -0.00028 -0.00171 -0.00199 -3.12397 D161 -3.11483 -0.00001 -0.00250 0.00078 -0.00173 -3.11655 D162 0.01773 0.00000 -0.00093 0.00049 -0.00045 0.01728 D163 -0.02881 0.00008 0.00293 0.00211 0.00504 -0.02377 D164 3.12270 0.00009 0.00033 0.00339 0.00373 3.12643 D165 3.12189 0.00007 0.00134 0.00241 0.00375 3.12563 D166 -0.00979 0.00007 -0.00125 0.00368 0.00243 -0.00735 D167 -0.00681 -0.00005 0.00020 -0.00238 -0.00218 -0.00899 D168 -3.12977 -0.00000 -0.00295 0.00123 -0.00172 -3.13149 D169 3.12487 -0.00006 0.00278 -0.00366 -0.00088 3.12400 D170 0.00192 -0.00001 -0.00036 -0.00005 -0.00042 0.00150 D171 0.04291 -0.00001 -0.00451 0.00200 -0.00250 0.04041 D172 -3.07696 -0.00003 -0.01267 0.00411 -0.00857 -3.08553 D173 -3.11721 -0.00006 -0.00137 -0.00159 -0.00296 -3.12016 D174 0.04611 -0.00008 -0.00953 0.00051 -0.00903 0.03708 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.165136 0.001800 NO RMS Displacement 0.034468 0.001200 NO Predicted change in Energy=-9.438290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.450308 -0.480495 -0.140888 2 8 0 0.734478 -1.011315 -1.201003 3 6 0 1.743818 0.045370 -1.165945 4 6 0 1.156733 0.937083 -0.096426 5 6 0 0.885102 2.332703 -0.499421 6 8 0 0.881945 2.767572 -1.638571 7 8 0 0.578966 3.114561 0.577543 8 6 0 0.211673 4.476927 0.276817 9 6 0 -0.057175 5.180465 1.594638 10 1 0 -0.878511 4.697796 2.134880 11 1 0 0.830480 5.168567 2.235527 12 1 0 -0.335155 6.224163 1.410658 13 1 0 1.028427 4.949567 -0.277957 14 1 0 -0.669975 4.472764 -0.372031 15 1 0 1.664989 0.886199 0.865613 16 1 0 1.723948 0.550237 -2.136341 17 6 0 3.125858 -0.510447 -0.905368 18 6 0 3.337538 -1.782546 -0.365557 19 6 0 4.634180 -2.235462 -0.110089 20 6 0 5.733018 -1.424077 -0.391617 21 6 0 5.528778 -0.153585 -0.936084 22 6 0 4.235510 0.297008 -1.193475 23 1 0 4.079511 1.284906 -1.621526 24 1 0 6.378073 0.484642 -1.165704 25 1 0 6.741037 -1.779005 -0.194665 26 1 0 4.783312 -3.228053 0.307274 27 1 0 2.486432 -2.421775 -0.155947 28 6 0 -1.691902 0.731280 -0.765059 29 6 0 -1.783624 0.892475 -2.154792 30 6 0 -2.691953 1.798487 -2.699965 31 6 0 -3.521758 2.549844 -1.866268 32 6 0 -3.435842 2.392488 -0.482384 33 6 0 -2.522408 1.491411 0.069467 34 1 0 -2.470391 1.379190 1.147499 35 1 0 -4.082565 2.968574 0.174210 36 1 0 -4.231633 3.253117 -2.292897 37 1 0 -2.749014 1.917083 -3.778266 38 1 0 -1.146167 0.308677 -2.812148 39 6 0 -1.474595 -2.034920 -0.538021 40 6 0 -0.978903 -3.138775 -1.250190 41 6 0 -1.786020 -4.251798 -1.505728 42 6 0 -3.104103 -4.286840 -1.054453 43 6 0 -3.613790 -3.197359 -0.344107 44 6 0 -2.807203 -2.089346 -0.092417 45 1 0 -3.229133 -1.252094 0.457626 46 1 0 -4.640583 -3.208988 0.012408 47 1 0 -3.731136 -5.151695 -1.254915 48 1 0 -1.376685 -5.090886 -2.062686 49 1 0 0.040629 -3.124310 -1.615240 50 6 0 -0.464820 -0.659699 1.708956 51 6 0 -0.517059 -1.931993 2.298163 52 6 0 -0.478857 -2.072857 3.686567 53 6 0 -0.418655 -0.945555 4.505131 54 6 0 -0.367918 0.325135 3.928133 55 6 0 -0.366458 0.468347 2.541289 56 1 0 -0.273816 1.459080 2.108893 57 1 0 -0.311356 1.208777 4.557982 58 1 0 -0.403169 -1.055304 5.586083 59 1 0 -0.503677 -3.066587 4.125278 60 1 0 -0.587366 -2.816341 1.675201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1331610 0.1223455 0.0958369 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.8377951412 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999925 -0.001056 0.000492 0.012229 Ang= -1.41 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34477135 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000945688 -0.001064410 0.001727325 2 8 0.000706377 -0.000309693 -0.000623635 3 6 -0.000708296 -0.000133898 0.000292028 4 6 -0.000926175 0.000281065 -0.000941933 5 6 0.000289763 0.000074411 0.000027410 6 8 -0.000053897 0.000014037 0.000067741 7 8 -0.000199025 -0.000072500 -0.000097254 8 6 0.000468687 0.000203074 0.000080843 9 6 -0.000224905 -0.000091740 -0.000074329 10 1 0.000019480 0.000015723 -0.000140240 11 1 -0.000006438 0.000010555 0.000131182 12 1 0.000035340 -0.000009338 -0.000017348 13 1 0.000027943 -0.000144956 -0.000019985 14 1 -0.000180677 0.000014343 0.000023890 15 1 0.000028427 0.000141974 0.000138431 16 1 0.000088430 -0.000160702 -0.000107939 17 6 0.000229303 -0.000054789 0.000120027 18 6 0.000141473 0.000052287 -0.000076589 19 6 -0.000090669 0.000042826 -0.000002346 20 6 -0.000017925 -0.000017671 -0.000000058 21 6 -0.000006298 -0.000026840 -0.000019163 22 6 -0.000045053 0.000042528 0.000050141 23 1 0.000027646 -0.000094333 0.000013710 24 1 0.000078099 -0.000013875 0.000030007 25 1 0.000040477 0.000082319 0.000037626 26 1 -0.000037850 0.000076887 0.000038535 27 1 -0.000098891 0.000073558 -0.000040442 28 6 -0.000188673 0.000261706 -0.000181694 29 6 -0.000035339 -0.000089357 -0.000103166 30 6 -0.000033370 -0.000003854 -0.000054818 31 6 0.000027177 -0.000012871 0.000025052 32 6 0.000112531 -0.000058637 0.000066933 33 6 0.000179531 0.000064451 0.000142685 34 1 -0.000084713 0.000084760 0.000004875 35 1 -0.000034975 -0.000005900 -0.000108156 36 1 0.000003065 -0.000059209 -0.000051821 37 1 -0.000017203 -0.000081553 0.000063013 38 1 -0.000030002 0.000102105 0.000220012 39 6 -0.000413140 0.000308612 -0.000422734 40 6 0.000168700 0.000099925 -0.000091992 41 6 0.000120247 0.000102964 0.000051168 42 6 0.000052776 -0.000081138 -0.000265145 43 6 -0.000262531 0.000130097 0.000333321 44 6 0.000656850 -0.000060444 -0.000074582 45 1 -0.000021421 0.000000428 0.000113045 46 1 -0.000099557 -0.000043782 -0.000036869 47 1 -0.000072597 0.000006617 0.000065494 48 1 -0.000190666 0.000013524 0.000054002 49 1 -0.000170695 -0.000043295 -0.000106399 50 6 -0.000732249 0.000003940 0.000168613 51 6 0.000200976 -0.000128501 0.000009490 52 6 0.000216470 0.000238923 -0.000332382 53 6 -0.000388199 0.000208309 0.000191753 54 6 0.000124352 -0.000486557 -0.000003941 55 6 0.000064861 0.000376888 -0.000226689 56 1 0.000283772 0.000012184 0.000060518 57 1 0.000063010 0.000001807 -0.000089887 58 1 0.000065477 0.000112079 -0.000011320 59 1 -0.000084982 0.000048068 -0.000022455 60 1 -0.000010517 0.000046870 -0.000003557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727325 RMS 0.000264559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770496 RMS 0.000126543 Search for a local minimum. Step number 18 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -1.03D-04 DEPred=-9.44D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0255D+00 5.8830D-01 Trust test= 1.09D+00 RLast= 1.96D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.00302 0.00381 0.00442 0.00592 Eigenvalues --- 0.00738 0.00840 0.01065 0.01500 0.01580 Eigenvalues --- 0.01778 0.01901 0.01955 0.02222 0.02433 Eigenvalues --- 0.02679 0.02770 0.02811 0.02829 0.02836 Eigenvalues --- 0.02839 0.02847 0.02848 0.02850 0.02852 Eigenvalues --- 0.02855 0.02855 0.02856 0.02857 0.02857 Eigenvalues --- 0.02858 0.02858 0.02858 0.02860 0.02860 Eigenvalues --- 0.02861 0.02862 0.02862 0.02862 0.02863 Eigenvalues --- 0.02865 0.02865 0.02865 0.02881 0.02892 Eigenvalues --- 0.02940 0.03084 0.03687 0.04263 0.04577 Eigenvalues --- 0.05048 0.05156 0.05479 0.05522 0.05551 Eigenvalues --- 0.05710 0.06302 0.06745 0.07755 0.08430 Eigenvalues --- 0.09900 0.11378 0.13368 0.13726 0.14612 Eigenvalues --- 0.15599 0.15779 0.15972 0.15988 0.15994 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16026 0.16047 Eigenvalues --- 0.16063 0.16096 0.16329 0.16396 0.17462 Eigenvalues --- 0.20057 0.21763 0.21918 0.21999 0.21999 Eigenvalues --- 0.22001 0.22006 0.22010 0.22047 0.22075 Eigenvalues --- 0.22288 0.23059 0.23096 0.23364 0.23487 Eigenvalues --- 0.23757 0.24602 0.24813 0.24918 0.25112 Eigenvalues --- 0.25711 0.25859 0.27116 0.27618 0.28738 Eigenvalues --- 0.29006 0.30071 0.31711 0.31814 0.31860 Eigenvalues --- 0.32094 0.32154 0.32199 0.32248 0.32310 Eigenvalues --- 0.32380 0.32545 0.33244 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33264 0.33270 0.33272 Eigenvalues --- 0.33285 0.33296 0.33310 0.33341 0.33405 Eigenvalues --- 0.33461 0.33628 0.33686 0.33813 0.34102 Eigenvalues --- 0.37392 0.40046 0.43370 0.50178 0.50441 Eigenvalues --- 0.50513 0.50564 0.50639 0.50683 0.51141 Eigenvalues --- 0.51204 0.52356 0.55783 0.56063 0.56284 Eigenvalues --- 0.56509 0.56585 0.56676 0.56697 0.56730 Eigenvalues --- 0.56758 0.56789 0.56806 0.56822 0.56870 Eigenvalues --- 0.56906 0.57151 0.59737 0.99770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-7.59331308D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25153 0.13511 -0.28339 -0.14752 0.04427 Iteration 1 RMS(Cart)= 0.02153832 RMS(Int)= 0.00014619 Iteration 2 RMS(Cart)= 0.00024397 RMS(Int)= 0.00004480 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16738 -0.00048 0.00533 -0.00436 0.00097 3.16835 R2 4.05040 -0.00077 -0.01026 0.00161 -0.00860 4.04180 R3 3.48425 -0.00018 0.00258 -0.00134 0.00124 3.48549 R4 3.59700 0.00020 0.00184 -0.00033 0.00151 3.59851 R5 3.51217 0.00048 -0.00354 0.00299 -0.00055 3.51162 R6 2.76222 -0.00043 -0.00194 -0.00020 -0.00218 2.76004 R7 2.85573 0.00023 0.00025 0.00077 0.00099 2.85672 R8 2.06746 0.00012 -0.00042 0.00051 0.00008 2.06754 R9 2.85772 0.00030 -0.00102 0.00116 0.00013 2.85785 R10 2.79267 0.00008 0.00243 -0.00104 0.00139 2.79406 R11 2.05836 0.00009 0.00036 0.00001 0.00037 2.05873 R12 2.30421 0.00001 -0.00058 0.00023 -0.00035 2.30386 R13 2.58062 0.00007 -0.00082 0.00046 -0.00036 2.58026 R14 2.72631 0.00007 -0.00022 0.00030 0.00008 2.72638 R15 2.86834 0.00001 -0.00008 0.00008 -0.00000 2.86834 R16 2.06858 0.00005 -0.00012 0.00019 0.00007 2.06865 R17 2.06864 0.00011 -0.00028 0.00028 0.00000 2.06864 R18 2.06959 0.00007 -0.00017 0.00025 0.00008 2.06967 R19 2.06906 0.00002 -0.00006 -0.00001 -0.00007 2.06900 R20 2.07046 0.00003 -0.00014 0.00012 -0.00001 2.07045 R21 2.64186 0.00017 -0.00011 0.00026 0.00015 2.64201 R22 2.64988 0.00004 -0.00035 0.00016 -0.00019 2.64968 R23 2.63999 0.00005 -0.00048 0.00020 -0.00028 2.63971 R24 2.05010 0.00012 -0.00014 0.00031 0.00017 2.05027 R25 2.63551 0.00007 0.00001 0.00006 0.00007 2.63557 R26 2.05422 0.00009 -0.00025 0.00030 0.00005 2.05427 R27 2.64042 0.00012 -0.00050 0.00033 -0.00017 2.64025 R28 2.05352 0.00010 -0.00027 0.00032 0.00004 2.05356 R29 2.63332 0.00008 -0.00002 0.00009 0.00007 2.63340 R30 2.05395 0.00008 -0.00024 0.00027 0.00003 2.05398 R31 2.05582 0.00009 -0.00024 0.00028 0.00005 2.05586 R32 2.64950 0.00011 -0.00061 0.00047 -0.00014 2.64936 R33 2.64830 -0.00014 0.00007 -0.00029 -0.00022 2.64808 R34 2.63421 0.00010 0.00001 0.00008 0.00009 2.63430 R35 2.05215 0.00023 -0.00048 0.00067 0.00019 2.05234 R36 2.63762 0.00007 -0.00045 0.00025 -0.00020 2.63742 R37 2.05282 0.00010 -0.00026 0.00034 0.00008 2.05289 R38 2.63702 0.00008 -0.00003 0.00004 0.00001 2.63703 R39 2.05323 0.00007 -0.00019 0.00022 0.00003 2.05326 R40 2.63943 0.00012 -0.00041 0.00032 -0.00009 2.63934 R41 2.05385 0.00011 -0.00027 0.00035 0.00007 2.05392 R42 2.05055 0.00005 0.00007 0.00007 0.00014 2.05069 R43 2.65329 0.00000 0.00099 -0.00088 0.00011 2.65341 R44 2.65731 -0.00027 0.00011 -0.00056 -0.00046 2.65686 R45 2.64262 0.00012 -0.00127 0.00062 -0.00065 2.64197 R46 2.04660 -0.00019 0.00063 -0.00045 0.00018 2.04678 R47 2.63359 0.00001 0.00053 -0.00019 0.00034 2.63393 R48 2.05436 0.00012 -0.00026 0.00037 0.00011 2.05447 R49 2.63977 -0.00021 -0.00011 -0.00014 -0.00025 2.63952 R50 2.05393 0.00008 -0.00027 0.00026 -0.00001 2.05392 R51 2.63319 0.00036 -0.00022 0.00059 0.00036 2.63355 R52 2.05411 0.00010 -0.00026 0.00029 0.00004 2.05414 R53 2.05413 -0.00011 0.00072 -0.00069 0.00004 2.05417 R54 2.65143 0.00008 0.00002 0.00013 0.00014 2.65157 R55 2.65568 0.00043 -0.00081 0.00093 0.00012 2.65580 R56 2.63816 0.00038 -0.00095 0.00087 -0.00007 2.63809 R57 2.04850 0.00001 -0.00031 0.00009 -0.00022 2.04828 R58 2.63512 -0.00022 0.00040 -0.00055 -0.00015 2.63498 R59 2.05327 0.00009 -0.00023 0.00027 0.00004 2.05331 R60 2.63896 0.00033 -0.00082 0.00074 -0.00008 2.63888 R61 2.05341 0.00010 -0.00028 0.00034 0.00005 2.05347 R62 2.63469 -0.00012 0.00002 -0.00019 -0.00018 2.63452 R63 2.05341 0.00011 -0.00033 0.00035 0.00003 2.05343 R64 2.05024 0.00017 -0.00048 0.00055 0.00007 2.05031 A1 1.25833 0.00012 0.00032 0.00070 0.00097 1.25929 A2 2.06012 -0.00011 0.00400 -0.00076 0.00317 2.06329 A3 1.56059 0.00046 -0.00599 0.00450 -0.00154 1.55905 A4 2.21994 0.00010 0.00128 -0.00094 0.00038 2.22032 A5 1.64812 -0.00019 -0.00035 -0.00063 -0.00111 1.64700 A6 2.81737 0.00057 -0.00513 0.00486 -0.00027 2.81709 A7 1.61979 -0.00001 0.00462 -0.00211 0.00262 1.62241 A8 1.67470 -0.00010 -0.00123 0.00088 -0.00056 1.67413 A9 1.97692 -0.00001 -0.00430 0.00128 -0.00303 1.97389 A10 1.69584 -0.00032 0.00380 -0.00384 0.00021 1.69605 A11 1.81728 0.00008 -0.00186 0.00039 -0.00143 1.81585 A12 1.74699 -0.00016 -0.00157 0.00042 -0.00116 1.74583 A13 1.87526 0.00003 0.00172 -0.00029 0.00141 1.87667 A14 1.94927 0.00011 0.00151 -0.00042 0.00111 1.95038 A15 1.92665 -0.00003 0.00012 -0.00053 -0.00046 1.92618 A16 2.03753 -0.00001 -0.00015 -0.00023 -0.00033 2.03720 A17 1.91670 0.00005 -0.00137 0.00095 -0.00042 1.91628 A18 1.45689 -0.00004 0.00308 -0.00192 0.00118 1.45807 A19 2.07273 0.00005 0.00415 -0.00118 0.00297 2.07570 A20 1.91482 -0.00000 -0.00084 0.00105 0.00018 1.91500 A21 2.02157 -0.00005 -0.00006 -0.00053 -0.00066 2.02091 A22 2.00011 0.00002 -0.00002 -0.00062 -0.00067 1.99943 A23 1.95060 0.00002 -0.00417 0.00214 -0.00202 1.94858 A24 2.20439 -0.00016 -0.00035 -0.00041 -0.00076 2.20363 A25 1.94640 0.00012 0.00016 0.00015 0.00030 1.94671 A26 2.13176 0.00004 0.00038 0.00014 0.00052 2.13228 A27 2.01899 0.00003 -0.00025 0.00015 -0.00010 2.01889 A28 1.87739 0.00004 -0.00010 0.00017 0.00007 1.87746 A29 1.90014 0.00009 -0.00180 0.00199 0.00018 1.90032 A30 1.90181 -0.00014 0.00218 -0.00258 -0.00039 1.90142 A31 1.95200 -0.00000 -0.00060 0.00086 0.00025 1.95226 A32 1.95381 0.00002 0.00054 -0.00047 0.00007 1.95388 A33 1.87777 -0.00001 -0.00020 0.00001 -0.00019 1.87758 A34 1.93568 0.00021 -0.00136 0.00190 0.00054 1.93621 A35 1.93860 -0.00023 0.00162 -0.00214 -0.00052 1.93807 A36 1.91844 0.00002 -0.00038 0.00022 -0.00016 1.91828 A37 1.89069 0.00001 0.00005 0.00012 0.00016 1.89086 A38 1.88850 -0.00008 -0.00013 0.00002 -0.00012 1.88838 A39 1.89055 0.00006 0.00021 -0.00011 0.00011 1.89066 A40 2.14047 -0.00010 -0.00044 -0.00019 -0.00063 2.13983 A41 2.06708 0.00015 0.00028 0.00040 0.00067 2.06774 A42 2.07542 -0.00004 0.00012 -0.00020 -0.00008 2.07534 A43 2.10151 0.00007 -0.00026 0.00037 0.00011 2.10162 A44 2.08515 0.00001 -0.00009 0.00014 0.00005 2.08520 A45 2.09647 -0.00008 0.00034 -0.00050 -0.00017 2.09630 A46 2.10105 -0.00005 0.00018 -0.00028 -0.00010 2.10095 A47 2.08699 0.00004 -0.00009 0.00021 0.00012 2.08711 A48 2.09514 0.00001 -0.00010 0.00008 -0.00002 2.09512 A49 2.08575 0.00001 0.00006 0.00001 0.00007 2.08582 A50 2.09932 -0.00002 -0.00008 -0.00007 -0.00015 2.09916 A51 2.09810 0.00001 0.00002 0.00006 0.00008 2.09818 A52 2.09631 0.00002 -0.00020 0.00017 -0.00003 2.09628 A53 2.09674 -0.00001 0.00012 -0.00009 0.00003 2.09677 A54 2.09012 -0.00001 0.00007 -0.00008 -0.00000 2.09012 A55 2.10630 -0.00001 0.00009 -0.00007 0.00002 2.10632 A56 2.08319 0.00000 -0.00009 0.00002 -0.00006 2.08313 A57 2.09369 0.00000 -0.00000 0.00005 0.00004 2.09374 A58 2.04336 -0.00003 -0.00061 0.00003 -0.00059 2.04277 A59 2.15790 -0.00002 0.00056 -0.00004 0.00051 2.15842 A60 2.08188 0.00005 0.00004 -0.00001 0.00002 2.08191 A61 2.10019 -0.00001 0.00007 0.00003 0.00009 2.10029 A62 2.09416 -0.00008 0.00009 -0.00027 -0.00019 2.09398 A63 2.08883 0.00008 -0.00016 0.00025 0.00009 2.08891 A64 2.09864 -0.00004 -0.00009 -0.00002 -0.00012 2.09852 A65 2.08679 0.00002 0.00008 -0.00003 0.00004 2.08684 A66 2.09775 0.00002 0.00002 0.00005 0.00007 2.09783 A67 2.08869 -0.00001 0.00006 -0.00010 -0.00003 2.08865 A68 2.09708 0.00003 -0.00003 0.00017 0.00014 2.09722 A69 2.09742 -0.00002 -0.00003 -0.00007 -0.00010 2.09732 A70 2.10000 0.00002 -0.00000 0.00013 0.00012 2.10012 A71 2.09753 -0.00001 -0.00014 0.00005 -0.00010 2.09743 A72 2.08565 -0.00001 0.00015 -0.00018 -0.00003 2.08563 A73 2.09694 -0.00002 -0.00008 -0.00002 -0.00009 2.09685 A74 2.10262 -0.00005 0.00011 -0.00022 -0.00012 2.10250 A75 2.08357 0.00007 -0.00003 0.00024 0.00021 2.08378 A76 2.16262 0.00035 -0.00100 -0.00013 -0.00113 2.16148 A77 2.06628 -0.00036 0.00203 -0.00086 0.00117 2.06745 A78 2.05428 0.00001 -0.00103 0.00099 -0.00005 2.05424 A79 2.11141 0.00003 0.00019 -0.00008 0.00011 2.11152 A80 2.08612 0.00005 -0.00057 0.00020 -0.00037 2.08575 A81 2.08561 -0.00008 0.00038 -0.00012 0.00026 2.08587 A82 2.10217 -0.00003 0.00061 -0.00050 0.00011 2.10228 A83 2.08360 0.00018 -0.00167 0.00158 -0.00008 2.08352 A84 2.09741 -0.00015 0.00106 -0.00108 -0.00003 2.09738 A85 2.08305 -0.00002 -0.00045 0.00025 -0.00020 2.08285 A86 2.10124 -0.00005 0.00028 -0.00047 -0.00019 2.10105 A87 2.09889 0.00006 0.00017 0.00022 0.00039 2.09929 A88 2.09534 0.00004 -0.00026 0.00029 0.00003 2.09537 A89 2.09798 -0.00007 0.00100 -0.00072 0.00028 2.09826 A90 2.08985 0.00003 -0.00073 0.00043 -0.00031 2.08955 A91 2.12011 -0.00004 0.00094 -0.00094 0.00000 2.12011 A92 2.09254 -0.00000 -0.00034 0.00038 0.00005 2.09258 A93 2.07053 0.00004 -0.00060 0.00055 -0.00005 2.07048 A94 2.10098 0.00046 0.00153 0.00036 0.00189 2.10287 A95 2.10778 -0.00016 -0.00291 0.00127 -0.00164 2.10614 A96 2.07346 -0.00030 0.00112 -0.00149 -0.00037 2.07309 A97 2.10379 0.00013 -0.00083 0.00090 0.00006 2.10386 A98 2.09537 -0.00002 -0.00054 0.00019 -0.00034 2.09503 A99 2.08402 -0.00011 0.00137 -0.00109 0.00028 2.08430 A100 2.09834 0.00003 0.00013 -0.00001 0.00012 2.09845 A101 2.08657 -0.00001 0.00024 -0.00010 0.00015 2.08672 A102 2.09825 -0.00002 -0.00036 0.00010 -0.00026 2.09799 A103 2.08820 -0.00004 0.00040 -0.00037 0.00002 2.08822 A104 2.09777 0.00002 -0.00049 0.00028 -0.00021 2.09756 A105 2.09718 0.00002 0.00011 0.00008 0.00019 2.09737 A106 2.09960 -0.00000 -0.00020 0.00005 -0.00015 2.09945 A107 2.09711 -0.00001 0.00026 -0.00015 0.00012 2.09723 A108 2.08632 0.00001 -0.00005 0.00007 0.00002 2.08634 A109 2.10205 0.00018 -0.00044 0.00080 0.00035 2.10239 A110 2.09777 -0.00000 -0.00002 0.00029 0.00026 2.09803 A111 2.08326 -0.00018 0.00055 -0.00112 -0.00058 2.08268 D1 -0.05659 0.00001 -0.00018 -0.00317 -0.00328 -0.05987 D2 1.43405 -0.00011 -0.00193 -0.00325 -0.00523 1.42882 D3 3.11716 0.00001 -0.00624 0.00012 -0.00654 3.11062 D4 -1.44585 -0.00003 -0.00589 -0.00136 -0.00741 -1.45326 D5 0.05343 -0.00002 0.00014 0.00298 0.00305 0.05647 D6 2.07695 -0.00010 0.00226 0.00114 0.00337 2.08032 D7 -1.93331 -0.00003 -0.00086 0.00426 0.00335 -1.92996 D8 -2.00711 0.00004 -0.00417 0.00364 -0.00058 -2.00769 D9 0.01641 -0.00003 -0.00205 0.00180 -0.00026 0.01615 D10 2.28934 0.00004 -0.00517 0.00492 -0.00027 2.28906 D11 0.15451 0.00017 -0.02219 0.01483 -0.00731 0.14720 D12 2.17803 0.00009 -0.02007 0.01300 -0.00698 2.17105 D13 -1.83223 0.00017 -0.02319 0.01611 -0.00700 -1.83923 D14 2.29320 0.00007 -0.00027 0.00262 0.00230 2.29550 D15 -1.96646 -0.00001 0.00185 0.00079 0.00262 -1.96384 D16 0.30647 0.00006 -0.00128 0.00391 0.00260 0.30907 D17 0.26630 0.00014 0.00345 0.00859 0.01201 0.27831 D18 -2.86513 0.00019 0.00658 0.01034 0.01688 -2.84825 D19 1.52394 0.00018 0.00319 0.00911 0.01221 1.53615 D20 -1.60749 0.00023 0.00631 0.01086 0.01709 -1.59041 D21 -1.34841 -0.00031 0.01042 0.00307 0.01366 -1.33475 D22 1.80335 -0.00026 0.01354 0.00482 0.01853 1.82188 D23 -3.10155 0.00009 0.00761 0.00667 0.01424 -3.08731 D24 0.05020 0.00014 0.01073 0.00842 0.01911 0.06932 D25 0.19809 0.00018 0.01917 0.00570 0.02492 0.22300 D26 -2.94590 0.00015 0.01564 0.00502 0.02069 -2.92521 D27 0.10191 -0.00000 0.04041 -0.00559 0.03474 0.13664 D28 -3.04207 -0.00004 0.03687 -0.00627 0.03050 -3.01157 D29 2.25991 0.00012 0.02239 0.00548 0.02791 2.28783 D30 -0.88407 0.00008 0.01885 0.00480 0.02368 -0.86039 D31 -2.02626 0.00004 0.01843 0.00630 0.02474 -2.00152 D32 1.11294 0.00000 0.01489 0.00561 0.02051 1.13345 D33 -1.11752 -0.00013 -0.00638 -0.00411 -0.01048 -1.12801 D34 1.97644 -0.00017 -0.01265 -0.00070 -0.01333 1.96312 D35 -2.33165 -0.00025 -0.00995 -0.00355 -0.01370 -2.34535 D36 0.76231 -0.00029 -0.01621 -0.00014 -0.01654 0.74577 D37 2.27527 -0.00005 -0.01127 -0.00205 -0.01333 2.26194 D38 -0.91395 -0.00008 -0.01753 0.00135 -0.01617 -0.93012 D39 0.53584 0.00022 -0.01084 -0.00153 -0.01220 0.52364 D40 -2.65338 0.00018 -0.01711 0.00188 -0.01504 -2.66842 D41 0.07762 -0.00003 0.00004 0.00438 0.00431 0.08193 D42 -1.93421 0.00006 -0.00001 0.00489 0.00483 -1.92938 D43 2.24600 -0.00008 -0.00033 0.00415 0.00377 2.24977 D44 -0.05922 0.00002 -0.00028 -0.00324 -0.00345 -0.06267 D45 -2.13367 -0.00001 -0.00639 -0.00091 -0.00727 -2.14094 D46 1.83835 0.00000 0.00016 -0.00296 -0.00275 1.83560 D47 1.91332 -0.00003 0.00094 -0.00355 -0.00258 1.91073 D48 -0.16113 -0.00006 -0.00517 -0.00122 -0.00640 -0.16753 D49 -2.47230 -0.00005 0.00139 -0.00327 -0.00188 -2.47418 D50 -2.16516 0.00000 -0.00098 -0.00290 -0.00386 -2.16902 D51 2.04357 -0.00003 -0.00709 -0.00057 -0.00767 2.03590 D52 -0.26759 -0.00002 -0.00053 -0.00262 -0.00315 -0.27075 D53 -0.31790 -0.00002 -0.02223 -0.00310 -0.02535 -0.34325 D54 2.84663 -0.00000 -0.01936 -0.00357 -0.02295 2.82368 D55 1.67709 -0.00015 -0.02326 -0.00302 -0.02626 1.65083 D56 -1.44157 -0.00013 -0.02039 -0.00349 -0.02386 -1.46543 D57 -2.39647 -0.00015 -0.02444 -0.00310 -0.02754 -2.42401 D58 0.76806 -0.00014 -0.02158 -0.00357 -0.02515 0.74291 D59 -1.47114 0.00005 0.00252 -0.00598 -0.00349 -1.47463 D60 1.63269 -0.00006 0.00759 -0.00928 -0.00173 1.63096 D61 0.22155 -0.00000 0.00863 -0.00940 -0.00075 0.22080 D62 -2.95780 -0.00011 0.01370 -0.01269 0.00102 -2.95679 D63 2.55540 -0.00002 0.00407 -0.00862 -0.00454 2.55086 D64 -0.62396 -0.00013 0.00913 -0.01192 -0.00277 -0.62673 D65 -3.07363 0.00011 -0.00667 0.00688 0.00020 -3.07342 D66 0.03203 0.00001 -0.00188 0.00372 0.00185 0.03388 D67 -3.11957 -0.00004 -0.00117 -0.00090 -0.00207 -3.12164 D68 -1.00121 0.00003 -0.00300 0.00138 -0.00162 -1.00283 D69 1.04210 -0.00000 -0.00302 0.00107 -0.00196 1.04014 D70 -1.05951 0.00009 -0.00570 0.00079 -0.00491 -1.06442 D71 1.04409 0.00010 -0.00547 0.00077 -0.00469 1.03940 D72 3.13609 0.00004 -0.00442 -0.00058 -0.00500 3.13109 D73 3.13808 -0.00004 -0.00306 -0.00227 -0.00533 3.13275 D74 -1.04151 -0.00003 -0.00282 -0.00229 -0.00511 -1.04662 D75 1.05050 -0.00010 -0.00178 -0.00364 -0.00542 1.04508 D76 1.02922 -0.00004 -0.00276 -0.00256 -0.00531 1.02391 D77 3.13282 -0.00003 -0.00253 -0.00257 -0.00510 3.12773 D78 -1.05836 -0.00009 -0.00148 -0.00392 -0.00540 -1.06377 D79 -3.11110 0.00001 0.00355 -0.00113 0.00241 -3.10869 D80 0.04225 -0.00000 0.00490 -0.00174 0.00316 0.04541 D81 0.00745 -0.00001 0.00068 -0.00066 0.00002 0.00747 D82 -3.12238 -0.00002 0.00202 -0.00126 0.00077 -3.12162 D83 3.10970 -0.00001 -0.00390 0.00109 -0.00281 3.10689 D84 -0.03102 -0.00003 -0.00375 0.00062 -0.00313 -0.03415 D85 -0.00983 0.00001 -0.00114 0.00064 -0.00049 -0.01033 D86 3.13264 -0.00001 -0.00099 0.00017 -0.00082 3.13182 D87 -0.00088 0.00001 0.00011 0.00034 0.00045 -0.00043 D88 -3.13866 0.00000 0.00034 0.00006 0.00040 -3.13825 D89 3.12888 0.00002 -0.00125 0.00095 -0.00030 3.12858 D90 -0.00890 0.00001 -0.00101 0.00067 -0.00035 -0.00924 D91 -0.00346 -0.00001 -0.00044 -0.00000 -0.00044 -0.00390 D92 -3.13881 -0.00001 0.00011 -0.00040 -0.00028 -3.13910 D93 3.13430 0.00000 -0.00068 0.00028 -0.00040 3.13391 D94 -0.00105 -0.00001 -0.00013 -0.00011 -0.00024 -0.00129 D95 0.00110 0.00000 -0.00002 -0.00002 -0.00003 0.00107 D96 -3.13438 0.00000 0.00089 -0.00030 0.00058 -3.13380 D97 3.13646 0.00001 -0.00057 0.00038 -0.00019 3.13627 D98 0.00098 0.00001 0.00033 0.00009 0.00042 0.00141 D99 0.00561 -0.00000 0.00081 -0.00031 0.00050 0.00611 D100 -3.13687 0.00002 0.00066 0.00017 0.00083 -3.13604 D101 3.14111 -0.00000 -0.00009 -0.00002 -0.00011 3.14101 D102 -0.00136 0.00001 -0.00024 0.00046 0.00022 -0.00114 D103 -3.13269 0.00006 0.00431 0.00073 0.00503 -3.12766 D104 0.01064 0.00006 0.00691 -0.00069 0.00621 0.01685 D105 -0.00080 0.00001 0.00133 -0.00094 0.00039 -0.00041 D106 -3.14065 0.00001 0.00393 -0.00236 0.00157 -3.13909 D107 3.13809 -0.00009 -0.00345 -0.00185 -0.00530 3.13279 D108 -0.01475 -0.00009 -0.00368 -0.00136 -0.00504 -0.01979 D109 0.00688 -0.00003 -0.00027 -0.00006 -0.00033 0.00655 D110 3.13722 -0.00004 -0.00049 0.00043 -0.00006 3.13716 D111 -0.00404 0.00002 -0.00128 0.00116 -0.00012 -0.00416 D112 3.13615 0.00000 -0.00068 0.00043 -0.00025 3.13590 D113 3.13582 0.00002 -0.00387 0.00258 -0.00129 3.13453 D114 -0.00718 0.00000 -0.00328 0.00185 -0.00142 -0.00860 D115 0.00279 -0.00003 0.00015 -0.00037 -0.00022 0.00257 D116 -3.13790 -0.00001 -0.00121 0.00044 -0.00077 -3.13866 D117 -3.13739 -0.00001 -0.00045 0.00036 -0.00009 -3.13748 D118 0.00511 0.00001 -0.00181 0.00118 -0.00063 0.00447 D119 0.00331 0.00001 0.00091 -0.00063 0.00028 0.00359 D120 -3.13459 0.00004 0.00016 0.00052 0.00068 -3.13391 D121 -3.13919 -0.00001 0.00228 -0.00145 0.00083 -3.13836 D122 0.00610 0.00002 0.00152 -0.00030 0.00122 0.00732 D123 -0.00817 0.00002 -0.00085 0.00084 -0.00001 -0.00818 D124 -3.13864 0.00003 -0.00063 0.00036 -0.00027 -3.13891 D125 3.12975 -0.00001 -0.00011 -0.00029 -0.00040 3.12935 D126 -0.00072 -0.00000 0.00012 -0.00078 -0.00066 -0.00138 D127 3.13951 -0.00004 -0.00335 -0.00051 -0.00384 3.13568 D128 -0.01231 -0.00004 -0.00408 -0.00021 -0.00427 -0.01658 D129 0.00030 -0.00001 0.00019 0.00017 0.00036 0.00066 D130 3.13166 -0.00000 -0.00053 0.00047 -0.00007 3.13159 D131 -3.13850 0.00001 0.00417 -0.00052 0.00367 -3.13483 D132 0.00806 0.00004 0.00407 -0.00003 0.00406 0.01212 D133 0.00085 -0.00002 0.00087 -0.00117 -0.00030 0.00055 D134 -3.13577 0.00001 0.00077 -0.00068 0.00009 -3.13568 D135 -0.00130 0.00003 -0.00101 0.00095 -0.00006 -0.00136 D136 3.13789 -0.00000 -0.00078 0.00008 -0.00070 3.13720 D137 -3.13266 0.00002 -0.00028 0.00064 0.00037 -3.13229 D138 0.00653 -0.00001 -0.00005 -0.00022 -0.00026 0.00626 D139 0.00114 -0.00002 0.00077 -0.00108 -0.00031 0.00082 D140 3.13990 -0.00003 0.00122 -0.00131 -0.00010 3.13980 D141 -3.13803 0.00001 0.00054 -0.00021 0.00033 -3.13770 D142 0.00073 0.00000 0.00099 -0.00045 0.00055 0.00127 D143 0.00000 -0.00000 0.00028 0.00009 0.00037 0.00037 D144 3.13918 -0.00002 0.00060 -0.00048 0.00013 3.13931 D145 -3.13876 0.00000 -0.00017 0.00033 0.00016 -3.13861 D146 0.00042 -0.00001 0.00015 -0.00024 -0.00009 0.00033 D147 -0.00101 0.00002 -0.00112 0.00105 -0.00006 -0.00107 D148 3.13567 -0.00001 -0.00102 0.00057 -0.00045 3.13522 D149 -3.14021 0.00004 -0.00144 0.00162 0.00018 -3.14003 D150 -0.00352 0.00001 -0.00134 0.00113 -0.00021 -0.00373 D151 3.10058 0.00002 -0.00702 0.00505 -0.00200 3.09858 D152 -0.04067 -0.00001 -0.00749 0.00448 -0.00303 -0.04370 D153 0.00568 0.00006 -0.00081 0.00164 0.00083 0.00651 D154 -3.13556 0.00003 -0.00128 0.00107 -0.00020 -3.13576 D155 -3.13315 -0.00005 0.00921 -0.00659 0.00260 -3.13055 D156 -0.00734 -0.00011 0.01315 -0.00902 0.00412 -0.00322 D157 -0.03844 -0.00007 0.00305 -0.00319 -0.00013 -0.03858 D158 3.08737 -0.00013 0.00700 -0.00562 0.00138 3.08875 D159 0.02539 -0.00002 -0.00210 0.00056 -0.00155 0.02384 D160 -3.12397 -0.00003 -0.00090 -0.00043 -0.00133 -3.12529 D161 -3.11655 0.00001 -0.00164 0.00113 -0.00052 -3.11707 D162 0.01728 -0.00000 -0.00043 0.00013 -0.00030 0.01698 D163 -0.02377 -0.00001 0.00278 -0.00125 0.00154 -0.02224 D164 3.12643 0.00004 0.00174 0.00022 0.00197 3.12840 D165 3.12563 0.00001 0.00156 -0.00024 0.00131 3.12694 D166 -0.00735 0.00005 0.00052 0.00122 0.00175 -0.00561 D167 -0.00899 -0.00000 -0.00055 -0.00029 -0.00083 -0.00982 D168 -3.13149 0.00004 -0.00114 0.00129 0.00015 -3.13133 D169 3.12400 -0.00005 0.00048 -0.00175 -0.00127 3.12273 D170 0.00150 -0.00001 -0.00011 -0.00018 -0.00029 0.00122 D171 0.04041 0.00005 -0.00242 0.00256 0.00014 0.04055 D172 -3.08553 0.00010 -0.00632 0.00496 -0.00137 -3.08690 D173 -3.12016 0.00000 -0.00183 0.00099 -0.00083 -3.12100 D174 0.03708 0.00006 -0.00573 0.00339 -0.00235 0.03473 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.099195 0.001800 NO RMS Displacement 0.021539 0.001200 NO Predicted change in Energy=-3.401110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.455566 -0.478228 -0.140555 2 8 0 0.725675 -1.025558 -1.197039 3 6 0 1.743074 0.021840 -1.164455 4 6 0 1.163278 0.918848 -0.094647 5 6 0 0.911087 2.319217 -0.496504 6 8 0 0.918795 2.755194 -1.635009 7 8 0 0.612223 3.103677 0.580371 8 6 0 0.263600 4.471074 0.280066 9 6 0 -0.002652 5.176015 1.597664 10 1 0 -0.835801 4.706430 2.131392 11 1 0 0.880441 5.147531 2.244244 12 1 0 -0.261542 6.224678 1.414098 13 1 0 1.088631 4.934255 -0.270493 14 1 0 -0.614997 4.478622 -0.372878 15 1 0 1.670662 0.862115 0.867747 16 1 0 1.726973 0.527090 -2.134770 17 6 0 3.121343 -0.543645 -0.904299 18 6 0 3.323144 -1.804610 -0.335167 19 6 0 4.616461 -2.265980 -0.078789 20 6 0 5.722020 -1.474032 -0.388152 21 6 0 5.527751 -0.215007 -0.961884 22 6 0 4.237584 0.243717 -1.220679 23 1 0 4.089236 1.222304 -1.672255 24 1 0 6.382306 0.407638 -1.213766 25 1 0 6.727504 -1.835559 -0.190134 26 1 0 4.757869 -3.249914 0.361214 27 1 0 2.466655 -2.429186 -0.103956 28 6 0 -1.682720 0.749255 -0.764533 29 6 0 -1.781708 0.901380 -2.154715 30 6 0 -2.674968 1.821991 -2.700455 31 6 0 -3.482410 2.597032 -1.866658 32 6 0 -3.389421 2.448470 -0.482254 33 6 0 -2.490902 1.532846 0.070017 34 1 0 -2.432907 1.427889 1.148551 35 1 0 -4.019410 3.042712 0.174492 36 1 0 -4.180171 3.312276 -2.293411 37 1 0 -2.737605 1.933392 -3.779254 38 1 0 -1.162367 0.298203 -2.812057 39 6 0 -1.498085 -2.020129 -0.542862 40 6 0 -1.003736 -3.141192 -1.228718 41 6 0 -1.821458 -4.245519 -1.486378 42 6 0 -3.149552 -4.255059 -1.063539 43 6 0 -3.657895 -3.148534 -0.379314 44 6 0 -2.840333 -2.048850 -0.125448 45 1 0 -3.261544 -1.197771 0.403563 46 1 0 -4.692143 -3.139804 -0.044893 47 1 0 -3.784715 -5.113504 -1.265924 48 1 0 -1.412811 -5.098029 -2.023211 49 1 0 0.023578 -3.146384 -1.571823 50 6 0 -0.479833 -0.657656 1.708875 51 6 0 -0.565128 -1.927437 2.299820 52 6 0 -0.531875 -2.067362 3.688407 53 6 0 -0.441821 -0.941132 4.505572 54 6 0 -0.358066 0.327091 3.927101 55 6 0 -0.352463 0.468339 2.540160 56 1 0 -0.235352 1.456202 2.107045 57 1 0 -0.277964 1.209745 4.555808 58 1 0 -0.428362 -1.050247 5.586644 59 1 0 -0.583745 -3.059416 4.128591 60 1 0 -0.658358 -2.810188 1.677804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1331829 0.1223085 0.0958374 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3619.1564932941 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 0.000188 0.000767 0.005683 Ang= 0.66 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34480638 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000351458 -0.001338709 0.001325878 2 8 0.000383874 -0.000317974 -0.000570312 3 6 -0.000126200 -0.000112451 0.000379792 4 6 -0.000604975 0.000345609 -0.000899244 5 6 0.000235733 0.000193873 0.000237967 6 8 -0.000070666 -0.000094122 -0.000027690 7 8 -0.000221949 -0.000101884 -0.000062950 8 6 0.000426760 0.000110701 0.000031399 9 6 -0.000220982 -0.000111792 -0.000054954 10 1 0.000027180 0.000034048 -0.000079310 11 1 0.000032213 0.000016280 0.000097059 12 1 0.000036191 -0.000006511 -0.000025919 13 1 0.000029937 -0.000071022 -0.000030275 14 1 -0.000160423 0.000013295 0.000015172 15 1 -0.000019353 0.000108123 0.000302317 16 1 0.000040936 -0.000105288 -0.000118636 17 6 0.000168094 -0.000122366 0.000080207 18 6 0.000066445 0.000025582 -0.000087461 19 6 -0.000135736 0.000091248 -0.000013849 20 6 0.000033409 0.000006649 0.000030745 21 6 0.000024311 -0.000016779 0.000016247 22 6 -0.000060144 -0.000034145 0.000031194 23 1 0.000025056 -0.000064052 -0.000014380 24 1 0.000069421 -0.000008625 0.000024204 25 1 0.000039886 0.000063846 0.000037760 26 1 -0.000029567 0.000061928 0.000030802 27 1 -0.000079005 0.000095990 -0.000059825 28 6 -0.000116438 0.000240171 0.000105107 29 6 -0.000117786 -0.000155838 -0.000111881 30 6 -0.000002884 -0.000020864 0.000073610 31 6 0.000077299 -0.000046585 -0.000048689 32 6 0.000047213 -0.000095913 -0.000017756 33 6 0.000228408 0.000173029 0.000082767 34 1 -0.000113038 0.000031867 0.000044112 35 1 -0.000029368 -0.000006118 -0.000090766 36 1 -0.000029295 -0.000050766 -0.000040610 37 1 -0.000028017 -0.000071425 0.000043071 38 1 0.000010439 0.000081030 0.000199794 39 6 -0.000223049 0.000268466 -0.000383822 40 6 0.000394554 0.000093874 -0.000090767 41 6 -0.000103546 0.000113366 0.000142141 42 6 0.000105719 -0.000050757 -0.000211445 43 6 -0.000227150 0.000129138 0.000302360 44 6 0.000592241 0.000003494 -0.000213708 45 1 -0.000034412 0.000025025 0.000145251 46 1 -0.000114926 -0.000042872 -0.000012109 47 1 -0.000077522 -0.000005040 0.000045012 48 1 -0.000198118 0.000019433 0.000015591 49 1 -0.000227388 -0.000057174 -0.000090357 50 6 -0.000368388 0.000283057 0.000275897 51 6 0.000109324 -0.000307072 -0.000067307 52 6 0.000181045 0.000289178 -0.000334391 53 6 -0.000379304 0.000267763 0.000144774 54 6 0.000162144 -0.000424058 -0.000010280 55 6 0.000003499 0.000355921 -0.000425457 56 1 0.000215207 0.000072652 0.000020928 57 1 0.000036787 -0.000002951 -0.000103857 58 1 0.000049471 0.000074993 -0.000041231 59 1 -0.000066405 0.000044747 0.000020381 60 1 -0.000018221 0.000108776 0.000037698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338709 RMS 0.000230774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886312 RMS 0.000123317 Search for a local minimum. Step number 19 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -3.50D-05 DEPred=-3.40D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0255D+00 3.5827D-01 Trust test= 1.03D+00 RLast= 1.19D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00295 0.00349 0.00433 0.00585 Eigenvalues --- 0.00721 0.00802 0.01093 0.01501 0.01612 Eigenvalues --- 0.01781 0.01953 0.02006 0.02220 0.02433 Eigenvalues --- 0.02692 0.02798 0.02819 0.02827 0.02837 Eigenvalues --- 0.02841 0.02847 0.02850 0.02850 0.02852 Eigenvalues --- 0.02855 0.02855 0.02856 0.02857 0.02857 Eigenvalues --- 0.02858 0.02858 0.02859 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02863 0.02864 Eigenvalues --- 0.02865 0.02865 0.02873 0.02880 0.02898 Eigenvalues --- 0.02956 0.03146 0.03678 0.04278 0.04574 Eigenvalues --- 0.05076 0.05154 0.05476 0.05518 0.05551 Eigenvalues --- 0.05679 0.06339 0.06734 0.07676 0.08432 Eigenvalues --- 0.10046 0.11380 0.13329 0.13728 0.14582 Eigenvalues --- 0.15447 0.15692 0.15978 0.15991 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16009 0.16031 0.16054 Eigenvalues --- 0.16081 0.16106 0.16270 0.16349 0.17121 Eigenvalues --- 0.20259 0.21811 0.21920 0.21998 0.22000 Eigenvalues --- 0.22003 0.22007 0.22015 0.22048 0.22075 Eigenvalues --- 0.22267 0.23006 0.23219 0.23395 0.23493 Eigenvalues --- 0.23785 0.24590 0.24764 0.24979 0.25013 Eigenvalues --- 0.25795 0.26756 0.27451 0.27693 0.29001 Eigenvalues --- 0.29405 0.30045 0.31593 0.31815 0.31860 Eigenvalues --- 0.32087 0.32153 0.32197 0.32245 0.32332 Eigenvalues --- 0.32497 0.32543 0.33244 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33264 0.33270 0.33272 Eigenvalues --- 0.33285 0.33297 0.33310 0.33340 0.33407 Eigenvalues --- 0.33466 0.33628 0.33688 0.33737 0.34086 Eigenvalues --- 0.37272 0.39876 0.43386 0.50243 0.50443 Eigenvalues --- 0.50516 0.50564 0.50680 0.50697 0.51192 Eigenvalues --- 0.51281 0.52351 0.55808 0.56016 0.56267 Eigenvalues --- 0.56562 0.56594 0.56664 0.56691 0.56732 Eigenvalues --- 0.56758 0.56786 0.56798 0.56820 0.56872 Eigenvalues --- 0.56955 0.57145 0.59914 0.99770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-6.68262139D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16891 -0.95965 -0.30610 0.16083 -0.18189 RFO-DIIS coefs: 0.11789 Iteration 1 RMS(Cart)= 0.03116947 RMS(Int)= 0.00032149 Iteration 2 RMS(Cart)= 0.00054266 RMS(Int)= 0.00006835 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16835 -0.00037 0.00437 -0.00248 0.00198 3.17034 R2 4.04180 -0.00036 -0.01748 0.00243 -0.01486 4.02694 R3 3.48549 -0.00017 0.00269 -0.00130 0.00139 3.48689 R4 3.59851 0.00009 0.00232 -0.00015 0.00217 3.60068 R5 3.51162 0.00089 -0.00001 0.00331 0.00330 3.51492 R6 2.76004 -0.00017 -0.00429 0.00167 -0.00282 2.75722 R7 2.85672 0.00012 0.00164 0.00047 0.00193 2.85865 R8 2.06754 0.00006 0.00021 -0.00026 -0.00004 2.06750 R9 2.85785 0.00017 0.00008 -0.00011 -0.00003 2.85782 R10 2.79406 0.00003 0.00276 -0.00023 0.00253 2.79660 R11 2.05873 -0.00001 0.00074 -0.00030 0.00044 2.05916 R12 2.30386 0.00006 -0.00062 0.00017 -0.00045 2.30342 R13 2.58026 0.00006 -0.00118 0.00041 -0.00077 2.57948 R14 2.72638 0.00011 0.00028 0.00016 0.00044 2.72682 R15 2.86834 -0.00001 -0.00007 -0.00002 -0.00009 2.86825 R16 2.06865 0.00003 0.00014 -0.00018 -0.00004 2.06861 R17 2.06864 0.00009 -0.00002 0.00015 0.00013 2.06878 R18 2.06967 0.00004 0.00012 -0.00010 0.00001 2.06968 R19 2.06900 0.00004 -0.00014 0.00020 0.00006 2.06906 R20 2.07045 0.00003 -0.00002 0.00004 0.00002 2.07047 R21 2.64201 0.00020 0.00030 0.00015 0.00045 2.64246 R22 2.64968 0.00004 -0.00037 0.00001 -0.00036 2.64932 R23 2.63971 0.00008 -0.00048 0.00014 -0.00034 2.63937 R24 2.05027 0.00011 0.00032 0.00004 0.00036 2.05063 R25 2.63557 0.00014 0.00021 0.00016 0.00037 2.63594 R26 2.05427 0.00007 0.00010 -0.00003 0.00007 2.05434 R27 2.64025 0.00014 -0.00030 0.00015 -0.00015 2.64010 R28 2.05356 0.00008 0.00008 0.00002 0.00011 2.05367 R29 2.63340 0.00013 0.00020 0.00010 0.00031 2.63370 R30 2.05398 0.00007 0.00006 0.00001 0.00008 2.05406 R31 2.05586 0.00007 0.00012 -0.00004 0.00007 2.05594 R32 2.64936 0.00019 -0.00031 0.00042 0.00011 2.64947 R33 2.64808 -0.00007 -0.00011 -0.00006 -0.00017 2.64790 R34 2.63430 0.00010 0.00027 -0.00009 0.00019 2.63449 R35 2.05234 0.00021 0.00014 0.00016 0.00030 2.05264 R36 2.63742 0.00015 -0.00036 0.00030 -0.00007 2.63735 R37 2.05289 0.00009 0.00012 0.00000 0.00012 2.05301 R38 2.63703 0.00011 0.00004 0.00006 0.00010 2.63713 R39 2.05326 0.00006 0.00008 -0.00001 0.00007 2.05333 R40 2.63934 0.00019 -0.00020 0.00028 0.00008 2.63942 R41 2.05392 0.00009 0.00013 -0.00000 0.00013 2.05405 R42 2.05069 -0.00002 0.00005 -0.00008 -0.00003 2.05066 R43 2.65341 0.00009 0.00032 -0.00003 0.00029 2.65370 R44 2.65686 -0.00017 -0.00058 -0.00007 -0.00064 2.65621 R45 2.64197 0.00031 -0.00100 0.00061 -0.00039 2.64158 R46 2.04678 -0.00022 0.00013 -0.00011 0.00002 2.04679 R47 2.63393 -0.00003 0.00047 -0.00011 0.00037 2.63430 R48 2.05447 0.00009 0.00018 -0.00002 0.00016 2.05463 R49 2.63952 -0.00019 -0.00045 -0.00009 -0.00054 2.63898 R50 2.05392 0.00008 0.00001 0.00006 0.00007 2.05399 R51 2.63355 0.00035 0.00061 0.00018 0.00079 2.63434 R52 2.05414 0.00009 0.00008 0.00004 0.00012 2.05426 R53 2.05417 -0.00015 -0.00032 -0.00008 -0.00039 2.05377 R54 2.65157 0.00011 0.00043 -0.00013 0.00029 2.65187 R55 2.65580 0.00056 -0.00011 0.00071 0.00059 2.65640 R56 2.63809 0.00042 -0.00030 0.00059 0.00029 2.63838 R57 2.04828 0.00004 -0.00021 0.00015 -0.00006 2.04822 R58 2.63498 -0.00020 -0.00002 -0.00033 -0.00034 2.63464 R59 2.05331 0.00008 0.00008 0.00001 0.00010 2.05341 R60 2.63888 0.00033 -0.00035 0.00053 0.00019 2.63907 R61 2.05347 0.00009 0.00010 0.00003 0.00013 2.05360 R62 2.63452 -0.00003 0.00004 -0.00014 -0.00010 2.63442 R63 2.05343 0.00010 0.00007 0.00004 0.00011 2.05355 R64 2.05031 0.00008 -0.00000 -0.00003 -0.00004 2.05027 A1 1.25929 0.00001 0.00149 0.00030 0.00154 1.26083 A2 2.06329 -0.00020 0.00108 -0.00152 -0.00048 2.06281 A3 1.55905 0.00042 -0.00447 0.00246 -0.00237 1.55668 A4 2.22032 0.00012 0.00727 -0.00229 0.00508 2.22540 A5 1.64700 -0.00017 0.00234 -0.00101 0.00125 1.64825 A6 2.81709 0.00042 -0.00437 0.00259 -0.00105 2.81604 A7 1.62241 0.00016 0.00273 0.00049 0.00319 1.62560 A8 1.67413 -0.00006 0.00021 0.00106 0.00113 1.67526 A9 1.97389 0.00009 -0.00727 0.00400 -0.00334 1.97054 A10 1.69605 -0.00042 0.00062 -0.00444 -0.00349 1.69256 A11 1.81585 0.00017 -0.00300 0.00054 -0.00226 1.81359 A12 1.74583 -0.00020 -0.00242 -0.00008 -0.00261 1.74323 A13 1.87667 0.00001 0.00337 -0.00071 0.00267 1.87934 A14 1.95038 0.00011 0.00196 -0.00058 0.00142 1.95180 A15 1.92618 -0.00003 -0.00072 0.00011 -0.00064 1.92554 A16 2.03720 0.00006 -0.00071 0.00036 -0.00026 2.03694 A17 1.91628 0.00004 -0.00108 0.00071 -0.00040 1.91588 A18 1.45807 0.00004 0.00325 -0.00080 0.00254 1.46061 A19 2.07570 0.00001 0.00580 -0.00081 0.00494 2.08064 A20 1.91500 -0.00002 -0.00052 0.00088 0.00034 1.91535 A21 2.02091 -0.00010 -0.00027 -0.00161 -0.00199 2.01892 A22 1.99943 -0.00004 -0.00156 -0.00146 -0.00307 1.99637 A23 1.94858 0.00009 -0.00445 0.00275 -0.00167 1.94690 A24 2.20363 -0.00001 -0.00130 0.00030 -0.00100 2.20262 A25 1.94671 0.00006 0.00030 0.00065 0.00095 1.94766 A26 2.13228 -0.00005 0.00112 -0.00108 0.00004 2.13232 A27 2.01889 0.00011 -0.00006 0.00009 0.00003 2.01892 A28 1.87746 0.00004 0.00005 0.00004 0.00010 1.87755 A29 1.90032 0.00008 0.00022 -0.00010 0.00012 1.90044 A30 1.90142 -0.00012 -0.00060 -0.00014 -0.00074 1.90068 A31 1.95226 -0.00003 0.00049 -0.00044 0.00006 1.95232 A32 1.95388 0.00002 0.00006 0.00033 0.00039 1.95427 A33 1.87758 0.00002 -0.00025 0.00029 0.00005 1.87763 A34 1.93621 0.00015 0.00054 0.00041 0.00095 1.93717 A35 1.93807 -0.00017 -0.00062 -0.00033 -0.00095 1.93712 A36 1.91828 0.00004 -0.00022 0.00017 -0.00006 1.91822 A37 1.89086 0.00001 0.00016 -0.00001 0.00014 1.89100 A38 1.88838 -0.00005 -0.00007 0.00006 -0.00001 1.88837 A39 1.89066 0.00003 0.00022 -0.00030 -0.00008 1.89058 A40 2.13983 -0.00012 -0.00127 -0.00017 -0.00145 2.13838 A41 2.06774 0.00013 0.00122 0.00012 0.00133 2.06907 A42 2.07534 -0.00001 -0.00003 0.00006 0.00003 2.07536 A43 2.10162 0.00005 0.00012 0.00005 0.00017 2.10179 A44 2.08520 0.00004 -0.00001 0.00031 0.00030 2.08550 A45 2.09630 -0.00009 -0.00013 -0.00035 -0.00048 2.09582 A46 2.10095 -0.00006 -0.00017 -0.00010 -0.00027 2.10068 A47 2.08711 0.00004 0.00022 0.00005 0.00027 2.08738 A48 2.09512 0.00002 -0.00005 0.00005 -0.00000 2.09512 A49 2.08582 0.00001 0.00016 0.00000 0.00016 2.08598 A50 2.09916 -0.00001 -0.00027 0.00009 -0.00019 2.09898 A51 2.09818 0.00000 0.00012 -0.00009 0.00003 2.09821 A52 2.09628 0.00002 -0.00007 0.00007 -0.00000 2.09628 A53 2.09677 -0.00002 0.00007 -0.00008 -0.00001 2.09677 A54 2.09012 -0.00001 -0.00001 0.00001 0.00000 2.09012 A55 2.10632 -0.00002 -0.00002 -0.00007 -0.00009 2.10623 A56 2.08313 0.00000 -0.00008 -0.00002 -0.00011 2.08302 A57 2.09374 0.00001 0.00010 0.00010 0.00020 2.09393 A58 2.04277 0.00007 0.00011 -0.00026 -0.00016 2.04261 A59 2.15842 -0.00009 0.00021 0.00020 0.00040 2.15882 A60 2.08191 0.00002 -0.00039 0.00008 -0.00031 2.08160 A61 2.10029 0.00002 0.00034 0.00005 0.00038 2.10067 A62 2.09398 -0.00007 -0.00021 -0.00018 -0.00039 2.09359 A63 2.08891 0.00005 -0.00013 0.00014 0.00001 2.08892 A64 2.09852 -0.00004 -0.00011 -0.00013 -0.00024 2.09828 A65 2.08684 0.00003 -0.00001 0.00011 0.00011 2.08694 A66 2.09783 0.00001 0.00011 0.00002 0.00013 2.09796 A67 2.08865 -0.00001 -0.00014 0.00009 -0.00005 2.08860 A68 2.09722 0.00002 0.00025 -0.00007 0.00017 2.09739 A69 2.09732 -0.00001 -0.00011 -0.00002 -0.00013 2.09719 A70 2.10012 0.00001 0.00009 0.00004 0.00012 2.10024 A71 2.09743 -0.00001 -0.00013 0.00005 -0.00008 2.09735 A72 2.08563 -0.00000 0.00004 -0.00009 -0.00004 2.08558 A73 2.09685 -0.00000 0.00021 -0.00012 0.00009 2.09694 A74 2.10250 -0.00006 -0.00023 -0.00011 -0.00034 2.10216 A75 2.08378 0.00006 0.00002 0.00022 0.00024 2.08402 A76 2.16148 0.00034 -0.00287 0.00058 -0.00226 2.15922 A77 2.06745 -0.00034 0.00315 -0.00102 0.00216 2.06961 A78 2.05424 -0.00000 -0.00040 0.00043 0.00005 2.05428 A79 2.11152 0.00002 0.00032 -0.00000 0.00031 2.11183 A80 2.08575 0.00011 -0.00082 0.00080 -0.00002 2.08573 A81 2.08587 -0.00013 0.00050 -0.00080 -0.00030 2.08557 A82 2.10228 -0.00007 0.00025 -0.00050 -0.00025 2.10203 A83 2.08352 0.00022 -0.00022 0.00098 0.00076 2.08428 A84 2.09738 -0.00015 -0.00003 -0.00048 -0.00051 2.09687 A85 2.08285 0.00003 -0.00045 0.00039 -0.00006 2.08279 A86 2.10105 -0.00005 -0.00015 -0.00021 -0.00036 2.10069 A87 2.09929 0.00002 0.00060 -0.00018 0.00042 2.09970 A88 2.09537 0.00008 0.00012 0.00018 0.00030 2.09568 A89 2.09826 -0.00011 0.00037 -0.00044 -0.00007 2.09819 A90 2.08955 0.00004 -0.00049 0.00026 -0.00023 2.08932 A91 2.12011 -0.00005 0.00015 -0.00049 -0.00035 2.11976 A92 2.09258 0.00000 0.00021 0.00024 0.00046 2.09304 A93 2.07048 0.00004 -0.00036 0.00025 -0.00010 2.07037 A94 2.10287 0.00010 0.00172 -0.00068 0.00110 2.10397 A95 2.10614 0.00032 -0.00156 0.00186 0.00036 2.10650 A96 2.07309 -0.00042 -0.00061 -0.00092 -0.00150 2.07159 A97 2.10386 0.00022 0.00028 0.00058 0.00084 2.10470 A98 2.09503 -0.00001 -0.00063 0.00042 -0.00020 2.09483 A99 2.08430 -0.00020 0.00035 -0.00100 -0.00064 2.08366 A100 2.09845 0.00004 0.00006 0.00007 0.00013 2.09858 A101 2.08672 -0.00005 0.00039 -0.00048 -0.00009 2.08663 A102 2.09799 0.00001 -0.00045 0.00040 -0.00004 2.09795 A103 2.08822 -0.00007 -0.00003 -0.00039 -0.00041 2.08781 A104 2.09756 0.00006 -0.00032 0.00047 0.00014 2.09770 A105 2.09737 0.00001 0.00035 -0.00008 0.00027 2.09764 A106 2.09945 0.00003 -0.00007 0.00014 0.00007 2.09952 A107 2.09723 -0.00004 0.00012 -0.00013 -0.00001 2.09721 A108 2.08634 0.00000 -0.00006 -0.00001 -0.00007 2.08627 A109 2.10239 0.00020 0.00043 0.00046 0.00087 2.10326 A110 2.09803 0.00002 0.00053 -0.00003 0.00049 2.09852 A111 2.08268 -0.00022 -0.00088 -0.00046 -0.00134 2.08133 D1 -0.05987 0.00003 -0.00521 -0.00032 -0.00549 -0.06536 D2 1.42882 -0.00009 -0.00215 -0.00080 -0.00296 1.42586 D3 3.11062 0.00006 -0.00440 0.00166 -0.00297 3.10765 D4 -1.45326 -0.00013 -0.00615 -0.00228 -0.00870 -1.46196 D5 0.05647 -0.00004 0.00482 0.00032 0.00509 0.06156 D6 2.08032 -0.00012 0.00705 -0.00210 0.00494 2.08526 D7 -1.92996 -0.00000 0.00538 0.00211 0.00746 -1.92249 D8 -2.00769 0.00012 0.00454 0.00163 0.00613 -2.00156 D9 0.01615 0.00003 0.00677 -0.00079 0.00599 0.02214 D10 2.28906 0.00016 0.00510 0.00342 0.00851 2.29757 D11 0.14720 0.00017 0.00544 0.00725 0.01271 0.15991 D12 2.17105 0.00008 0.00767 0.00483 0.01257 2.18361 D13 -1.83923 0.00021 0.00600 0.00904 0.01509 -1.82414 D14 2.29550 0.00003 0.01146 -0.00236 0.00905 2.30455 D15 -1.96384 -0.00006 0.01370 -0.00478 0.00890 -1.95494 D16 0.30907 0.00007 0.01203 -0.00057 0.01142 0.32049 D17 0.27831 0.00012 0.00321 0.00325 0.00639 0.28470 D18 -2.84825 0.00015 0.00862 0.00234 0.01090 -2.83735 D19 1.53615 0.00006 0.00570 0.00319 0.00886 1.54501 D20 -1.59041 0.00009 0.01111 0.00228 0.01337 -1.57704 D21 -1.33475 -0.00030 0.00828 0.00005 0.00855 -1.32620 D22 1.82188 -0.00027 0.01369 -0.00085 0.01305 1.83493 D23 -3.08731 0.00017 0.00889 0.00374 0.01250 -3.07482 D24 0.06932 0.00020 0.01430 0.00283 0.01700 0.08632 D25 0.22300 0.00019 0.03279 0.00030 0.03318 0.25619 D26 -2.92521 0.00012 0.02865 -0.00209 0.02665 -2.89857 D27 0.13664 -0.00001 0.03227 -0.00630 0.02588 0.16252 D28 -3.01157 -0.00007 0.02813 -0.00869 0.01934 -2.99223 D29 2.28783 0.00003 0.03338 -0.00091 0.03248 2.32031 D30 -0.86039 -0.00004 0.02924 -0.00330 0.02594 -0.83444 D31 -2.00152 0.00004 0.02606 0.00262 0.02868 -1.97284 D32 1.13345 -0.00003 0.02192 0.00022 0.02214 1.15559 D33 -1.12801 -0.00007 -0.00161 -0.00398 -0.00540 -1.13340 D34 1.96312 -0.00001 -0.00882 0.00236 -0.00627 1.95685 D35 -2.34535 -0.00018 -0.00327 -0.00526 -0.00876 -2.35411 D36 0.74577 -0.00012 -0.01047 0.00107 -0.00963 0.73615 D37 2.26194 -0.00008 -0.00640 -0.00476 -0.01117 2.25077 D38 -0.93012 -0.00001 -0.01361 0.00158 -0.01204 -0.94216 D39 0.52364 0.00016 -0.00551 -0.00471 -0.01018 0.51346 D40 -2.66842 0.00022 -0.01272 0.00163 -0.01105 -2.67947 D41 0.08193 -0.00005 0.00677 0.00048 0.00713 0.08906 D42 -1.92938 0.00006 0.00744 0.00064 0.00805 -1.92133 D43 2.24977 -0.00006 0.00543 0.00057 0.00594 2.25571 D44 -0.06267 0.00005 -0.00552 -0.00028 -0.00576 -0.06844 D45 -2.14094 0.00003 -0.01352 0.00125 -0.01225 -2.15319 D46 1.83560 0.00004 -0.00470 0.00029 -0.00438 1.83122 D47 1.91073 -0.00005 -0.00315 -0.00108 -0.00424 1.90650 D48 -0.16753 -0.00006 -0.01115 0.00045 -0.01072 -0.17825 D49 -2.47418 -0.00005 -0.00233 -0.00052 -0.00285 -2.47703 D50 -2.16902 0.00003 -0.00589 0.00031 -0.00558 -2.17460 D51 2.03590 0.00001 -0.01389 0.00183 -0.01207 2.02384 D52 -0.27075 0.00002 -0.00507 0.00087 -0.00419 -0.27494 D53 -0.34325 -0.00002 -0.04059 -0.00539 -0.04596 -0.38920 D54 2.82368 -0.00000 -0.03632 -0.00546 -0.04176 2.78192 D55 1.65083 -0.00017 -0.04278 -0.00568 -0.04848 1.60235 D56 -1.46543 -0.00015 -0.03851 -0.00575 -0.04428 -1.50972 D57 -2.42401 -0.00013 -0.04533 -0.00460 -0.04994 -2.47395 D58 0.74291 -0.00011 -0.04106 -0.00467 -0.04574 0.69717 D59 -1.47463 0.00008 -0.00419 0.00481 0.00056 -1.47407 D60 1.63096 -0.00006 -0.00066 0.00083 0.00011 1.63108 D61 0.22080 0.00007 0.00291 0.00235 0.00530 0.22610 D62 -2.95679 -0.00007 0.00644 -0.00163 0.00486 -2.95193 D63 2.55086 0.00000 -0.00441 0.00141 -0.00299 2.54787 D64 -0.62673 -0.00014 -0.00088 -0.00257 -0.00344 -0.63017 D65 -3.07342 0.00010 -0.00153 0.00162 0.00009 -3.07333 D66 0.03388 -0.00003 0.00178 -0.00214 -0.00036 0.03352 D67 -3.12164 -0.00002 -0.00263 0.00093 -0.00170 -3.12334 D68 -1.00283 0.00001 -0.00188 0.00038 -0.00150 -1.00433 D69 1.04014 0.00001 -0.00239 0.00060 -0.00179 1.03835 D70 -1.06442 0.00009 -0.00839 0.00385 -0.00453 -1.06895 D71 1.03940 0.00009 -0.00824 0.00389 -0.00435 1.03505 D72 3.13109 0.00004 -0.00850 0.00341 -0.00509 3.12600 D73 3.13275 -0.00001 -0.00898 0.00420 -0.00478 3.12798 D74 -1.04662 -0.00001 -0.00883 0.00424 -0.00460 -1.05121 D75 1.04508 -0.00006 -0.00909 0.00376 -0.00534 1.03974 D76 1.02391 -0.00002 -0.00905 0.00390 -0.00515 1.01876 D77 3.12773 -0.00003 -0.00891 0.00394 -0.00497 3.12276 D78 -1.06377 -0.00008 -0.00917 0.00345 -0.00571 -1.06948 D79 -3.10869 -0.00000 0.00436 -0.00083 0.00352 -3.10516 D80 0.04541 -0.00002 0.00615 -0.00199 0.00416 0.04957 D81 0.00747 -0.00002 0.00008 -0.00075 -0.00067 0.00680 D82 -3.12162 -0.00004 0.00187 -0.00191 -0.00004 -3.12166 D83 3.10689 -0.00000 -0.00503 0.00096 -0.00408 3.10281 D84 -0.03415 -0.00001 -0.00539 0.00111 -0.00429 -0.03844 D85 -0.01033 0.00002 -0.00091 0.00089 -0.00001 -0.01034 D86 3.13182 0.00001 -0.00126 0.00104 -0.00022 3.13160 D87 -0.00043 0.00001 0.00075 0.00007 0.00081 0.00039 D88 -3.13825 0.00000 0.00078 -0.00005 0.00074 -3.13751 D89 3.12858 0.00003 -0.00106 0.00124 0.00018 3.12876 D90 -0.00924 0.00002 -0.00102 0.00113 0.00011 -0.00913 D91 -0.00390 0.00000 -0.00075 0.00049 -0.00026 -0.00416 D92 -3.13910 -0.00001 -0.00037 -0.00000 -0.00038 -3.13947 D93 3.13391 0.00001 -0.00079 0.00060 -0.00018 3.13372 D94 -0.00129 -0.00000 -0.00041 0.00011 -0.00030 -0.00159 D95 0.00107 -0.00000 -0.00007 -0.00035 -0.00042 0.00065 D96 -3.13380 -0.00001 0.00103 -0.00072 0.00031 -3.13349 D97 3.13627 0.00001 -0.00045 0.00014 -0.00031 3.13597 D98 0.00141 0.00000 0.00065 -0.00022 0.00043 0.00183 D99 0.00611 -0.00000 0.00091 -0.00034 0.00056 0.00667 D100 -3.13604 0.00000 0.00126 -0.00049 0.00077 -3.13526 D101 3.14101 -0.00000 -0.00019 0.00002 -0.00017 3.14084 D102 -0.00114 0.00001 0.00017 -0.00013 0.00004 -0.00110 D103 -3.12766 0.00005 0.00645 -0.00105 0.00540 -3.12226 D104 0.01685 0.00002 0.00907 -0.00266 0.00641 0.02326 D105 -0.00041 0.00002 0.00129 -0.00019 0.00111 0.00069 D106 -3.13909 -0.00001 0.00391 -0.00180 0.00211 -3.13697 D107 3.13279 -0.00005 -0.00681 0.00143 -0.00538 3.12741 D108 -0.01979 -0.00009 -0.00656 0.00025 -0.00631 -0.02610 D109 0.00655 -0.00002 -0.00128 0.00051 -0.00077 0.00578 D110 3.13716 -0.00006 -0.00103 -0.00068 -0.00170 3.13545 D111 -0.00416 0.00000 -0.00025 -0.00016 -0.00041 -0.00456 D112 3.13590 0.00000 -0.00036 0.00026 -0.00011 3.13579 D113 3.13453 0.00002 -0.00286 0.00145 -0.00142 3.13311 D114 -0.00860 0.00003 -0.00298 0.00187 -0.00111 -0.00972 D115 0.00257 -0.00002 -0.00081 0.00019 -0.00063 0.00194 D116 -3.13866 0.00002 -0.00131 0.00116 -0.00015 -3.13882 D117 -3.13748 -0.00002 -0.00070 -0.00023 -0.00093 -3.13841 D118 0.00447 0.00002 -0.00119 0.00073 -0.00046 0.00402 D119 0.00359 0.00002 0.00082 0.00014 0.00096 0.00455 D120 -3.13391 0.00004 0.00135 0.00035 0.00170 -3.13221 D121 -3.13836 -0.00002 0.00132 -0.00083 0.00048 -3.13787 D122 0.00732 0.00001 0.00185 -0.00062 0.00123 0.00855 D123 -0.00818 -0.00000 0.00023 -0.00049 -0.00025 -0.00844 D124 -3.13891 0.00004 -0.00002 0.00069 0.00067 -3.13824 D125 3.12935 -0.00003 -0.00030 -0.00070 -0.00099 3.12835 D126 -0.00138 0.00001 -0.00055 0.00048 -0.00007 -0.00145 D127 3.13568 -0.00006 -0.00377 -0.00207 -0.00582 3.12986 D128 -0.01658 -0.00006 -0.00444 -0.00197 -0.00639 -0.02297 D129 0.00066 0.00000 0.00035 0.00032 0.00066 0.00132 D130 3.13159 0.00000 -0.00032 0.00041 0.00008 3.13167 D131 -3.13483 0.00003 0.00356 0.00128 0.00485 -3.12998 D132 0.01212 0.00005 0.00413 0.00112 0.00527 0.01739 D133 0.00055 -0.00003 -0.00033 -0.00097 -0.00130 -0.00075 D134 -3.13568 -0.00001 0.00024 -0.00112 -0.00088 -3.13656 D135 -0.00136 0.00002 -0.00016 0.00055 0.00040 -0.00096 D136 3.13720 -0.00000 -0.00087 0.00029 -0.00058 3.13661 D137 -3.13229 0.00002 0.00051 0.00045 0.00097 -3.13131 D138 0.00626 0.00000 -0.00020 0.00019 -0.00001 0.00626 D139 0.00082 -0.00002 -0.00006 -0.00078 -0.00084 -0.00001 D140 3.13980 -0.00003 0.00012 -0.00086 -0.00074 3.13906 D141 -3.13770 -0.00000 0.00066 -0.00052 0.00014 -3.13756 D142 0.00127 -0.00001 0.00084 -0.00060 0.00025 0.00152 D143 0.00037 -0.00000 0.00008 0.00014 0.00021 0.00058 D144 3.13931 -0.00002 0.00007 -0.00006 0.00001 3.13932 D145 -3.13861 0.00001 -0.00010 0.00022 0.00011 -3.13849 D146 0.00033 -0.00001 -0.00011 0.00002 -0.00009 0.00025 D147 -0.00107 0.00003 0.00012 0.00075 0.00088 -0.00020 D148 3.13522 0.00001 -0.00044 0.00091 0.00047 3.13570 D149 -3.14003 0.00004 0.00012 0.00095 0.00108 -3.13895 D150 -0.00373 0.00002 -0.00044 0.00111 0.00067 -0.00306 D151 3.09858 0.00010 -0.00587 0.00563 -0.00024 3.09834 D152 -0.04370 0.00010 -0.00760 0.00664 -0.00096 -0.04466 D153 0.00651 0.00001 0.00123 -0.00067 0.00056 0.00707 D154 -3.13576 0.00002 -0.00050 0.00034 -0.00016 -3.13593 D155 -3.13055 -0.00013 0.00728 -0.00695 0.00034 -3.13021 D156 -0.00322 -0.00014 0.01165 -0.00982 0.00184 -0.00138 D157 -0.03858 -0.00005 0.00027 -0.00071 -0.00044 -0.03902 D158 3.08875 -0.00007 0.00464 -0.00358 0.00106 3.08981 D159 0.02384 0.00002 -0.00274 0.00196 -0.00077 0.02307 D160 -3.12529 -0.00000 -0.00229 0.00106 -0.00123 -3.12653 D161 -3.11707 0.00002 -0.00102 0.00096 -0.00005 -3.11713 D162 0.01698 -0.00000 -0.00057 0.00005 -0.00052 0.01646 D163 -0.02224 -0.00003 0.00270 -0.00186 0.00084 -0.02140 D164 3.12840 0.00000 0.00282 -0.00135 0.00147 3.12987 D165 3.12694 -0.00000 0.00224 -0.00094 0.00130 3.12825 D166 -0.00561 0.00002 0.00237 -0.00044 0.00193 -0.00368 D167 -0.00982 -0.00001 -0.00119 0.00048 -0.00070 -0.01053 D168 -3.13133 0.00001 -0.00063 0.00048 -0.00014 -3.13148 D169 3.12273 -0.00003 -0.00132 -0.00002 -0.00133 3.12140 D170 0.00122 -0.00001 -0.00076 -0.00002 -0.00077 0.00044 D171 0.04055 0.00005 -0.00028 0.00082 0.00054 0.04109 D172 -3.08690 0.00006 -0.00463 0.00366 -0.00096 -3.08787 D173 -3.12100 0.00003 -0.00083 0.00082 -0.00001 -3.12101 D174 0.03473 0.00005 -0.00518 0.00366 -0.00152 0.03322 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.143799 0.001800 NO RMS Displacement 0.031215 0.001200 NO Predicted change in Energy=-3.401116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.466349 -0.468085 -0.143365 2 8 0 0.708448 -1.047219 -1.191716 3 6 0 1.746058 -0.022046 -1.156646 4 6 0 1.180061 0.883566 -0.085256 5 6 0 0.971121 2.293803 -0.482326 6 8 0 0.997936 2.733216 -1.618967 7 8 0 0.689174 3.082616 0.595411 8 6 0 0.382526 4.460952 0.298217 9 6 0 0.126954 5.168194 1.616642 10 1 0 -0.726179 4.724551 2.140924 11 1 0 1.002965 5.107261 2.270625 12 1 0 -0.094939 6.225778 1.435768 13 1 0 1.224560 4.902232 -0.244488 14 1 0 -0.490615 4.495760 -0.361247 15 1 0 1.683279 0.809450 0.878405 16 1 0 1.743047 0.486986 -2.125085 17 6 0 3.112720 -0.613920 -0.894057 18 6 0 3.287919 -1.855815 -0.275726 19 6 0 4.571305 -2.341437 -0.015245 20 6 0 5.693717 -1.592485 -0.368730 21 6 0 5.526054 -0.352893 -0.990930 22 6 0 4.245356 0.129530 -1.254492 23 1 0 4.117408 1.092452 -1.744447 24 1 0 6.393779 0.235676 -1.277500 25 1 0 6.691600 -1.972754 -0.167089 26 1 0 4.692010 -3.310386 0.462638 27 1 0 2.418080 -2.447524 -0.009635 28 6 0 -1.659547 0.787567 -0.779214 29 6 0 -1.751341 0.932085 -2.170762 30 6 0 -2.613725 1.876464 -2.725729 31 6 0 -3.397764 2.683033 -1.899598 32 6 0 -3.312848 2.541466 -0.513888 33 6 0 -2.444742 1.602199 0.047366 34 1 0 -2.393069 1.502616 1.126714 35 1 0 -3.926156 3.159328 0.136938 36 1 0 -4.071529 3.417038 -2.333099 37 1 0 -2.670724 1.981367 -3.805557 38 1 0 -1.150962 0.303458 -2.822084 39 6 0 -1.540991 -1.987750 -0.551155 40 6 0 -1.054596 -3.135482 -1.197777 41 6 0 -1.891280 -4.224891 -1.456952 42 6 0 -3.231584 -4.192510 -1.075111 43 6 0 -3.731992 -3.059573 -0.429958 44 6 0 -2.894908 -1.974699 -0.173702 45 1 0 -3.310364 -1.102866 0.324753 46 1 0 -4.775408 -3.018120 -0.127821 47 1 0 -3.881618 -5.039352 -1.279357 48 1 0 -1.488833 -5.098787 -1.963389 49 1 0 -0.018044 -3.173125 -1.509677 50 6 0 -0.518793 -0.644401 1.707534 51 6 0 -0.653904 -1.909319 2.299988 52 6 0 -0.641682 -2.048206 3.689177 53 6 0 -0.522212 -0.924771 4.506114 54 6 0 -0.388869 0.338938 3.926834 55 6 0 -0.362430 0.477516 2.539915 56 1 0 -0.207751 1.460799 2.108217 57 1 0 -0.285681 1.219488 4.555230 58 1 0 -0.523752 -1.032766 5.587449 59 1 0 -0.733447 -3.037237 4.129781 60 1 0 -0.770388 -2.789642 1.678503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1330403 0.1221650 0.0958525 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.6463219847 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999923 0.000670 0.003499 0.011889 Ang= 1.42 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34484716 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000436194 -0.001188037 0.000594447 2 8 -0.000055863 -0.000273372 -0.000474611 3 6 0.000538149 -0.000073567 0.000313328 4 6 0.000100053 0.000313990 -0.000643598 5 6 -0.000108087 0.000166447 0.000172970 6 8 -0.000004810 -0.000111848 0.000049898 7 8 -0.000165808 -0.000025598 -0.000110698 8 6 0.000236817 0.000033676 0.000009676 9 6 -0.000120427 -0.000067758 -0.000018527 10 1 0.000012001 0.000044472 -0.000023773 11 1 0.000038409 0.000000039 0.000036048 12 1 0.000013434 -0.000006161 -0.000024961 13 1 0.000031600 -0.000026095 -0.000012574 14 1 -0.000080486 0.000019205 0.000007646 15 1 -0.000051966 0.000076051 0.000210080 16 1 -0.000059400 -0.000056309 -0.000106477 17 6 0.000058905 -0.000192484 0.000007028 18 6 0.000021525 0.000046634 -0.000057280 19 6 -0.000151095 0.000073853 -0.000048557 20 6 0.000090723 -0.000013304 0.000030293 21 6 0.000042396 0.000040237 0.000059502 22 6 -0.000112293 -0.000075227 0.000037080 23 1 0.000019927 -0.000011957 -0.000028747 24 1 0.000043188 0.000000468 0.000013658 25 1 0.000022513 0.000027222 0.000028054 26 1 -0.000015364 0.000036202 0.000018040 27 1 -0.000044681 0.000088987 -0.000063878 28 6 -0.000035717 0.000145649 0.000375901 29 6 -0.000161219 -0.000142380 -0.000038139 30 6 0.000009051 0.000031784 0.000129591 31 6 0.000074197 -0.000020277 -0.000108249 32 6 -0.000003445 -0.000116018 -0.000049738 33 6 0.000205501 0.000213628 0.000035354 34 1 -0.000081113 0.000016124 0.000025410 35 1 -0.000003453 -0.000006865 -0.000045301 36 1 -0.000037033 -0.000032269 -0.000020291 37 1 -0.000022715 -0.000041782 0.000014981 38 1 0.000063036 0.000061027 0.000135749 39 6 -0.000018779 0.000134616 -0.000184737 40 6 0.000397139 0.000049770 -0.000040597 41 6 -0.000241564 0.000077086 0.000118603 42 6 0.000092095 0.000002954 -0.000075196 43 6 -0.000090656 0.000080079 0.000129835 44 6 0.000300095 0.000058169 -0.000154798 45 1 0.000024687 -0.000002883 0.000065108 46 1 -0.000088362 -0.000028370 0.000006862 47 1 -0.000060791 -0.000012365 0.000004261 48 1 -0.000117607 0.000021814 -0.000012098 49 1 -0.000202301 -0.000064010 -0.000047081 50 6 -0.000030826 0.000531635 0.000323932 51 6 -0.000014752 -0.000360511 -0.000057434 52 6 0.000113650 0.000218199 -0.000266049 53 6 -0.000255005 0.000215235 0.000089174 54 6 0.000144277 -0.000258125 0.000002767 55 6 -0.000041500 0.000155863 -0.000373495 56 1 0.000190356 0.000053832 0.000096225 57 1 0.000009814 -0.000010175 -0.000079766 58 1 0.000020084 0.000010712 -0.000057565 59 1 -0.000028462 0.000030958 0.000061761 60 1 0.000028148 0.000141131 0.000020955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188037 RMS 0.000176932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721746 RMS 0.000101569 Search for a local minimum. Step number 20 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -4.08D-05 DEPred=-3.40D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0255D+00 4.6003D-01 Trust test= 1.20D+00 RLast= 1.53D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00288 0.00324 0.00431 0.00588 Eigenvalues --- 0.00691 0.00813 0.01096 0.01501 0.01624 Eigenvalues --- 0.01781 0.01955 0.02060 0.02222 0.02455 Eigenvalues --- 0.02702 0.02787 0.02822 0.02824 0.02837 Eigenvalues --- 0.02842 0.02847 0.02850 0.02851 0.02853 Eigenvalues --- 0.02855 0.02855 0.02856 0.02857 0.02858 Eigenvalues --- 0.02858 0.02858 0.02859 0.02860 0.02860 Eigenvalues --- 0.02862 0.02862 0.02862 0.02862 0.02863 Eigenvalues --- 0.02865 0.02865 0.02866 0.02891 0.02908 Eigenvalues --- 0.02919 0.03161 0.03679 0.04274 0.04644 Eigenvalues --- 0.05070 0.05472 0.05507 0.05547 0.05568 Eigenvalues --- 0.05668 0.06352 0.06711 0.07773 0.08446 Eigenvalues --- 0.10702 0.11381 0.13469 0.13733 0.14524 Eigenvalues --- 0.15183 0.15642 0.15950 0.15992 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16017 0.16030 0.16058 Eigenvalues --- 0.16078 0.16113 0.16154 0.16381 0.16832 Eigenvalues --- 0.20326 0.21819 0.21917 0.21996 0.22000 Eigenvalues --- 0.22003 0.22008 0.22018 0.22044 0.22068 Eigenvalues --- 0.22229 0.22886 0.23221 0.23367 0.23490 Eigenvalues --- 0.23766 0.24217 0.24821 0.24966 0.25012 Eigenvalues --- 0.25808 0.26605 0.27489 0.27655 0.28992 Eigenvalues --- 0.29670 0.30369 0.31652 0.31815 0.31869 Eigenvalues --- 0.32103 0.32163 0.32205 0.32253 0.32339 Eigenvalues --- 0.32513 0.32652 0.33246 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33265 0.33271 0.33272 Eigenvalues --- 0.33285 0.33297 0.33310 0.33341 0.33411 Eigenvalues --- 0.33466 0.33628 0.33693 0.33760 0.34136 Eigenvalues --- 0.37006 0.39507 0.43336 0.50206 0.50443 Eigenvalues --- 0.50514 0.50561 0.50682 0.50741 0.51083 Eigenvalues --- 0.51293 0.52353 0.55861 0.56025 0.56249 Eigenvalues --- 0.56570 0.56600 0.56638 0.56689 0.56733 Eigenvalues --- 0.56756 0.56773 0.56793 0.56821 0.56874 Eigenvalues --- 0.57050 0.57158 0.58325 0.99810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-5.41572498D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.66480 -1.91226 -0.22004 0.55335 -0.03717 RFO-DIIS coefs: -0.02407 -0.02461 Iteration 1 RMS(Cart)= 0.03599298 RMS(Int)= 0.00044070 Iteration 2 RMS(Cart)= 0.00076846 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17034 -0.00033 -0.00009 -0.00063 -0.00075 3.16959 R2 4.02694 0.00002 -0.01466 0.00360 -0.01112 4.01582 R3 3.48689 -0.00031 0.00064 -0.00189 -0.00125 3.48563 R4 3.60068 0.00000 0.00076 0.00005 0.00081 3.60148 R5 3.51492 0.00072 0.00642 0.00030 0.00672 3.52164 R6 2.75722 0.00028 -0.00218 0.00200 -0.00011 2.75710 R7 2.85865 0.00007 0.00254 -0.00010 0.00249 2.86114 R8 2.06750 0.00000 -0.00014 -0.00012 -0.00026 2.06724 R9 2.85782 0.00000 0.00014 -0.00073 -0.00059 2.85723 R10 2.79660 -0.00013 0.00232 -0.00078 0.00154 2.79813 R11 2.05916 -0.00002 0.00049 -0.00024 0.00025 2.05941 R12 2.30342 0.00012 -0.00020 -0.00003 -0.00023 2.30319 R13 2.57948 0.00011 -0.00077 0.00055 -0.00021 2.57927 R14 2.72682 0.00007 0.00088 -0.00041 0.00046 2.72729 R15 2.86825 0.00000 -0.00026 0.00025 -0.00001 2.86823 R16 2.06861 0.00002 -0.00021 0.00025 0.00004 2.06865 R17 2.06878 0.00004 0.00043 -0.00035 0.00008 2.06886 R18 2.06968 0.00002 -0.00009 0.00013 0.00004 2.06972 R19 2.06906 0.00003 0.00034 -0.00024 0.00010 2.06915 R20 2.07047 0.00002 0.00007 -0.00001 0.00006 2.07053 R21 2.64246 0.00018 0.00071 0.00000 0.00072 2.64318 R22 2.64932 0.00000 -0.00035 -0.00007 -0.00041 2.64891 R23 2.63937 0.00004 -0.00018 -0.00016 -0.00034 2.63903 R24 2.05063 0.00008 0.00055 0.00001 0.00056 2.05119 R25 2.63594 0.00015 0.00064 0.00001 0.00064 2.63659 R26 2.05434 0.00004 0.00015 -0.00005 0.00010 2.05444 R27 2.64010 0.00007 0.00005 -0.00019 -0.00015 2.63995 R28 2.05367 0.00004 0.00023 -0.00011 0.00013 2.05379 R29 2.63370 0.00015 0.00052 0.00005 0.00057 2.63427 R30 2.05406 0.00004 0.00019 -0.00007 0.00012 2.05418 R31 2.05594 0.00002 0.00015 -0.00015 -0.00000 2.05593 R32 2.64947 0.00013 0.00035 -0.00005 0.00030 2.64977 R33 2.64790 -0.00001 -0.00030 0.00019 -0.00010 2.64780 R34 2.63449 0.00003 0.00028 -0.00021 0.00007 2.63456 R35 2.05264 0.00013 0.00061 -0.00012 0.00049 2.05312 R36 2.63735 0.00018 0.00029 -0.00001 0.00028 2.63762 R37 2.05301 0.00005 0.00023 -0.00009 0.00014 2.05315 R38 2.63713 0.00006 0.00027 -0.00016 0.00011 2.63724 R39 2.05333 0.00004 0.00016 -0.00005 0.00012 2.05345 R40 2.63942 0.00017 0.00046 -0.00015 0.00031 2.63974 R41 2.05405 0.00005 0.00025 -0.00010 0.00015 2.05420 R42 2.05066 -0.00001 -0.00008 0.00008 0.00001 2.05067 R43 2.65370 0.00012 0.00025 0.00007 0.00033 2.65402 R44 2.65621 -0.00007 -0.00072 0.00000 -0.00071 2.65550 R45 2.64158 0.00036 0.00036 -0.00008 0.00028 2.64186 R46 2.04679 -0.00017 -0.00016 0.00002 -0.00014 2.04666 R47 2.63430 -0.00004 0.00024 0.00016 0.00039 2.63469 R48 2.05463 0.00004 0.00025 -0.00014 0.00010 2.05473 R49 2.63898 -0.00010 -0.00069 0.00011 -0.00058 2.63840 R50 2.05399 0.00006 0.00023 -0.00005 0.00018 2.05417 R51 2.63434 0.00018 0.00112 -0.00027 0.00085 2.63519 R52 2.05426 0.00006 0.00030 -0.00011 0.00019 2.05445 R53 2.05377 -0.00005 -0.00062 0.00038 -0.00024 2.05353 R54 2.65187 0.00004 0.00055 -0.00046 0.00009 2.65196 R55 2.65640 0.00038 0.00111 0.00002 0.00113 2.65753 R56 2.63838 0.00032 0.00084 0.00003 0.00088 2.63925 R57 2.04822 -0.00000 0.00011 -0.00037 -0.00026 2.04796 R58 2.63464 -0.00010 -0.00042 -0.00017 -0.00059 2.63405 R59 2.05341 0.00005 0.00020 -0.00004 0.00016 2.05357 R60 2.63907 0.00023 0.00063 -0.00000 0.00063 2.63969 R61 2.05360 0.00005 0.00025 -0.00010 0.00015 2.05375 R62 2.63442 -0.00000 -0.00003 -0.00024 -0.00026 2.63416 R63 2.05355 0.00006 0.00029 -0.00011 0.00019 2.05373 R64 2.05027 0.00008 0.00038 -0.00034 0.00004 2.05032 A1 1.26083 0.00004 0.00156 0.00035 0.00198 1.26281 A2 2.06281 -0.00022 -0.00265 -0.00262 -0.00528 2.05752 A3 1.55668 0.00034 -0.00011 -0.00001 0.00002 1.55670 A4 2.22540 0.00001 0.00574 0.00009 0.00585 2.23125 A5 1.64825 -0.00013 0.00200 -0.00084 0.00116 1.64941 A6 2.81604 0.00038 0.00131 0.00025 0.00129 2.81733 A7 1.62560 -0.00001 0.00054 -0.00054 0.00002 1.62562 A8 1.67526 -0.00009 0.00142 0.00080 0.00221 1.67747 A9 1.97054 0.00020 -0.00232 0.00241 0.00012 1.97066 A10 1.69256 -0.00023 -0.00451 -0.00037 -0.00492 1.68764 A11 1.81359 0.00010 -0.00146 -0.00024 -0.00178 1.81182 A12 1.74323 -0.00016 -0.00352 0.00102 -0.00249 1.74074 A13 1.87934 -0.00003 0.00234 -0.00137 0.00097 1.88031 A14 1.95180 0.00003 0.00117 -0.00172 -0.00056 1.95124 A15 1.92554 -0.00001 -0.00050 0.00058 0.00007 1.92562 A16 2.03694 0.00010 -0.00010 0.00064 0.00054 2.03748 A17 1.91588 0.00005 0.00057 0.00063 0.00121 1.91710 A18 1.46061 0.00003 0.00243 -0.00092 0.00147 1.46209 A19 2.08064 -0.00006 0.00454 -0.00130 0.00326 2.08389 A20 1.91535 -0.00002 0.00012 0.00024 0.00036 1.91571 A21 2.01892 -0.00006 -0.00204 -0.00048 -0.00248 2.01644 A22 1.99637 -0.00002 -0.00454 0.00123 -0.00330 1.99307 A23 1.94690 0.00010 -0.00012 0.00084 0.00070 1.94760 A24 2.20262 0.00003 -0.00045 -0.00062 -0.00107 2.20155 A25 1.94766 -0.00006 0.00077 0.00026 0.00102 1.94867 A26 2.13232 0.00003 -0.00033 0.00037 0.00003 2.13235 A27 2.01892 0.00012 0.00035 0.00004 0.00039 2.01931 A28 1.87755 0.00000 -0.00008 0.00009 0.00001 1.87756 A29 1.90044 0.00006 0.00037 0.00024 0.00061 1.90105 A30 1.90068 -0.00008 -0.00126 -0.00002 -0.00129 1.89939 A31 1.95232 -0.00002 -0.00033 0.00041 0.00007 1.95239 A32 1.95427 0.00002 0.00073 -0.00033 0.00039 1.95466 A33 1.87763 0.00001 0.00053 -0.00037 0.00017 1.87780 A34 1.93717 0.00006 0.00131 -0.00024 0.00106 1.93823 A35 1.93712 -0.00007 -0.00136 0.00042 -0.00094 1.93618 A36 1.91822 0.00003 0.00014 -0.00004 0.00010 1.91832 A37 1.89100 -0.00000 0.00010 -0.00011 -0.00001 1.89099 A38 1.88837 -0.00002 0.00016 -0.00010 0.00006 1.88843 A39 1.89058 -0.00000 -0.00035 0.00006 -0.00029 1.89029 A40 2.13838 -0.00014 -0.00180 -0.00041 -0.00222 2.13616 A41 2.06907 0.00015 0.00159 0.00050 0.00209 2.07116 A42 2.07536 -0.00001 0.00009 -0.00007 0.00001 2.07538 A43 2.10179 0.00003 0.00026 -0.00003 0.00024 2.10203 A44 2.08550 0.00004 0.00061 -0.00002 0.00059 2.08609 A45 2.09582 -0.00007 -0.00088 0.00006 -0.00082 2.09500 A46 2.10068 -0.00004 -0.00043 0.00007 -0.00036 2.10033 A47 2.08738 0.00003 0.00040 -0.00008 0.00033 2.08770 A48 2.09512 0.00001 0.00003 0.00000 0.00003 2.09515 A49 2.08598 0.00001 0.00019 0.00001 0.00020 2.08619 A50 2.09898 -0.00000 -0.00014 0.00002 -0.00013 2.09885 A51 2.09821 -0.00001 -0.00004 -0.00003 -0.00007 2.09813 A52 2.09628 0.00001 0.00008 -0.00009 -0.00001 2.09627 A53 2.09677 -0.00001 -0.00010 0.00002 -0.00008 2.09669 A54 2.09012 0.00000 0.00001 0.00007 0.00008 2.09020 A55 2.10623 -0.00000 -0.00019 0.00010 -0.00009 2.10614 A56 2.08302 -0.00000 -0.00011 -0.00001 -0.00012 2.08291 A57 2.09393 0.00001 0.00030 -0.00009 0.00020 2.09414 A58 2.04261 0.00007 0.00081 -0.00089 -0.00009 2.04252 A59 2.15882 -0.00013 -0.00066 0.00042 -0.00024 2.15858 A60 2.08160 0.00007 -0.00024 0.00050 0.00025 2.08185 A61 2.10067 -0.00003 0.00045 -0.00048 -0.00003 2.10064 A62 2.09359 -0.00004 -0.00058 -0.00006 -0.00064 2.09294 A63 2.08892 0.00007 0.00013 0.00055 0.00067 2.08960 A64 2.09828 -0.00001 -0.00036 0.00017 -0.00019 2.09809 A65 2.08694 0.00002 0.00018 0.00003 0.00022 2.08716 A66 2.09796 -0.00001 0.00018 -0.00020 -0.00002 2.09793 A67 2.08860 0.00001 0.00000 0.00017 0.00017 2.08877 A68 2.09739 -0.00001 0.00013 -0.00009 0.00003 2.09742 A69 2.09719 -0.00001 -0.00013 -0.00007 -0.00020 2.09699 A70 2.10024 -0.00001 0.00007 -0.00006 0.00001 2.10025 A71 2.09735 0.00000 0.00001 -0.00009 -0.00008 2.09727 A72 2.08558 0.00001 -0.00008 0.00016 0.00007 2.08566 A73 2.09694 -0.00003 0.00008 -0.00029 -0.00021 2.09674 A74 2.10216 -0.00002 -0.00066 0.00034 -0.00032 2.10184 A75 2.08402 0.00005 0.00054 -0.00003 0.00051 2.08453 A76 2.15922 0.00043 -0.00344 0.00271 -0.00077 2.15846 A77 2.06961 -0.00042 0.00274 -0.00245 0.00024 2.06985 A78 2.05428 -0.00001 0.00066 -0.00023 0.00042 2.05470 A79 2.11183 -0.00003 0.00027 -0.00029 -0.00001 2.11182 A80 2.08573 0.00013 0.00055 0.00021 0.00075 2.08648 A81 2.08557 -0.00011 -0.00083 0.00009 -0.00075 2.08482 A82 2.10203 -0.00005 -0.00084 0.00043 -0.00041 2.10162 A83 2.08428 0.00014 0.00201 -0.00079 0.00122 2.08550 A84 2.09687 -0.00009 -0.00117 0.00036 -0.00081 2.09606 A85 2.08279 0.00003 0.00038 -0.00017 0.00021 2.08301 A86 2.10069 -0.00001 -0.00055 0.00028 -0.00026 2.10043 A87 2.09970 -0.00003 0.00016 -0.00012 0.00004 2.09975 A88 2.09568 0.00005 0.00061 -0.00037 0.00024 2.09592 A89 2.09819 -0.00009 -0.00073 0.00033 -0.00040 2.09779 A90 2.08932 0.00004 0.00012 0.00003 0.00016 2.08947 A91 2.11976 0.00001 -0.00109 0.00062 -0.00046 2.11931 A92 2.09304 -0.00005 0.00086 -0.00083 0.00003 2.09306 A93 2.07037 0.00004 0.00022 0.00021 0.00043 2.07080 A94 2.10397 0.00018 0.00129 0.00138 0.00266 2.10663 A95 2.10650 0.00007 0.00126 -0.00171 -0.00047 2.10604 A96 2.07159 -0.00025 -0.00240 0.00040 -0.00200 2.06959 A97 2.10470 0.00012 0.00138 -0.00037 0.00101 2.10571 A98 2.09483 0.00006 0.00034 0.00043 0.00077 2.09559 A99 2.08366 -0.00017 -0.00172 -0.00006 -0.00178 2.08188 A100 2.09858 0.00004 0.00015 0.00016 0.00032 2.09890 A101 2.08663 -0.00007 -0.00047 -0.00026 -0.00073 2.08590 A102 2.09795 0.00003 0.00031 0.00010 0.00041 2.09836 A103 2.08781 -0.00006 -0.00075 0.00004 -0.00070 2.08711 A104 2.09770 0.00007 0.00064 -0.00001 0.00064 2.09833 A105 2.09764 -0.00001 0.00010 -0.00004 0.00006 2.09770 A106 2.09952 0.00001 0.00018 -0.00011 0.00007 2.09959 A107 2.09721 -0.00002 -0.00009 0.00002 -0.00006 2.09715 A108 2.08627 0.00001 -0.00009 0.00009 -0.00001 2.08626 A109 2.10326 0.00014 0.00136 -0.00012 0.00124 2.10450 A110 2.09852 -0.00003 0.00021 -0.00005 0.00016 2.09868 A111 2.08133 -0.00011 -0.00157 0.00016 -0.00141 2.07992 D1 -0.06536 0.00002 -0.00675 0.00148 -0.00527 -0.07063 D2 1.42586 -0.00003 -0.00247 0.00164 -0.00087 1.42499 D3 3.10765 0.00003 -0.00099 0.00243 0.00140 3.10905 D4 -1.46196 0.00001 -0.00627 0.00196 -0.00427 -1.46623 D5 0.06156 -0.00002 0.00626 -0.00134 0.00492 0.06648 D6 2.08526 -0.00008 0.00599 -0.00261 0.00338 2.08864 D7 -1.92249 -0.00001 0.01024 -0.00234 0.00790 -1.91459 D8 -2.00156 0.00018 0.00983 0.00118 0.01102 -1.99054 D9 0.02214 0.00012 0.00956 -0.00009 0.00948 0.03162 D10 2.29757 0.00019 0.01381 0.00019 0.01400 2.31157 D11 0.15991 0.00012 0.02464 0.00170 0.02634 0.18625 D12 2.18361 0.00006 0.02438 0.00043 0.02480 2.20841 D13 -1.82414 0.00013 0.02863 0.00070 0.02932 -1.79482 D14 2.30455 -0.00001 0.01190 -0.00111 0.01078 2.31533 D15 -1.95494 -0.00007 0.01163 -0.00238 0.00924 -1.94569 D16 0.32049 0.00000 0.01588 -0.00211 0.01377 0.33426 D17 0.28470 0.00011 0.00742 0.00363 0.01107 0.29577 D18 -2.83735 0.00012 0.01346 0.00189 0.01537 -2.82198 D19 1.54501 0.00010 0.01060 0.00382 0.01440 1.55941 D20 -1.57704 0.00011 0.01664 0.00208 0.01870 -1.55834 D21 -1.32620 -0.00021 0.00704 0.00354 0.01054 -1.31567 D22 1.83493 -0.00019 0.01308 0.00180 0.01484 1.84977 D23 -3.07482 0.00005 0.01177 0.00315 0.01494 -3.05987 D24 0.08632 0.00006 0.01781 0.00141 0.01924 0.10556 D25 0.25619 0.00012 0.03529 -0.00352 0.03176 0.28794 D26 -2.89857 0.00005 0.02482 -0.00068 0.02414 -2.87443 D27 0.16252 -0.00002 0.01772 -0.00642 0.01130 0.17382 D28 -2.99223 -0.00008 0.00726 -0.00358 0.00368 -2.98855 D29 2.32031 -0.00007 0.03265 -0.00613 0.02653 2.34684 D30 -0.83444 -0.00014 0.02219 -0.00329 0.01891 -0.81553 D31 -1.97284 0.00007 0.02980 -0.00358 0.02621 -1.94663 D32 1.15559 0.00001 0.01933 -0.00074 0.01859 1.17419 D33 -1.13340 -0.00014 -0.00865 -0.00081 -0.00951 -1.14291 D34 1.95685 -0.00005 -0.00576 0.00068 -0.00513 1.95172 D35 -2.35411 -0.00017 -0.00999 -0.00081 -0.01076 -2.36487 D36 0.73615 -0.00009 -0.00710 0.00068 -0.00638 0.72977 D37 2.25077 -0.00004 -0.01212 0.00010 -0.01205 2.23873 D38 -0.94216 0.00005 -0.00923 0.00158 -0.00767 -0.94982 D39 0.51346 0.00013 -0.01123 -0.00109 -0.01230 0.50116 D40 -2.67947 0.00021 -0.00834 0.00039 -0.00792 -2.68739 D41 0.08906 -0.00004 0.00878 -0.00191 0.00686 0.09592 D42 -1.92133 0.00006 0.01006 -0.00253 0.00753 -1.91380 D43 2.25571 -0.00000 0.00710 -0.00137 0.00573 2.26144 D44 -0.06844 0.00004 -0.00702 0.00153 -0.00547 -0.07391 D45 -2.15319 0.00010 -0.01298 0.00350 -0.00947 -2.16266 D46 1.83122 0.00003 -0.00598 0.00144 -0.00455 1.82667 D47 1.90650 -0.00008 -0.00625 0.00069 -0.00555 1.90095 D48 -0.17825 -0.00002 -0.01221 0.00266 -0.00955 -0.18780 D49 -2.47703 -0.00009 -0.00521 0.00059 -0.00463 -2.48166 D50 -2.17460 0.00006 -0.00597 0.00261 -0.00335 -2.17794 D51 2.02384 0.00012 -0.01194 0.00459 -0.00735 2.01649 D52 -0.27494 0.00005 -0.00493 0.00252 -0.00243 -0.27736 D53 -0.38920 -0.00005 -0.05430 -0.00532 -0.05963 -0.44883 D54 2.78192 -0.00004 -0.04945 -0.00597 -0.05543 2.72649 D55 1.60235 -0.00017 -0.05811 -0.00482 -0.06292 1.53943 D56 -1.50972 -0.00016 -0.05325 -0.00547 -0.05872 -1.56844 D57 -2.47395 -0.00006 -0.05836 -0.00293 -0.06129 -2.53524 D58 0.69717 -0.00006 -0.05351 -0.00358 -0.05709 0.64008 D59 -1.47407 0.00003 -0.00111 -0.00041 -0.00149 -1.47557 D60 1.63108 -0.00004 -0.00186 -0.00037 -0.00220 1.62888 D61 0.22610 -0.00001 0.00325 -0.00261 0.00064 0.22674 D62 -2.95193 -0.00008 0.00250 -0.00256 -0.00007 -2.95200 D63 2.54787 0.00001 -0.00556 -0.00040 -0.00597 2.54189 D64 -0.63017 -0.00006 -0.00631 -0.00035 -0.00668 -0.63684 D65 -3.07333 0.00005 0.00041 -0.00076 -0.00035 -3.07369 D66 0.03352 -0.00001 -0.00031 -0.00074 -0.00105 0.03247 D67 -3.12334 -0.00001 -0.00105 0.00085 -0.00020 -3.12354 D68 -1.00433 0.00001 -0.00129 0.00153 0.00025 -1.00409 D69 1.03835 0.00002 -0.00114 0.00121 0.00007 1.03842 D70 -1.06895 0.00008 -0.00096 0.00323 0.00227 -1.06668 D71 1.03505 0.00007 -0.00087 0.00321 0.00234 1.03739 D72 3.12600 0.00004 -0.00209 0.00354 0.00145 3.12745 D73 3.12798 0.00001 -0.00117 0.00264 0.00147 3.12945 D74 -1.05121 0.00000 -0.00108 0.00262 0.00155 -1.04967 D75 1.03974 -0.00002 -0.00229 0.00295 0.00065 1.04039 D76 1.01876 -0.00001 -0.00214 0.00306 0.00093 1.01968 D77 3.12276 -0.00001 -0.00204 0.00304 0.00100 3.12376 D78 -1.06948 -0.00004 -0.00326 0.00337 0.00011 -1.06937 D79 -3.10516 -0.00001 0.00341 -0.00042 0.00299 -3.10217 D80 0.04957 -0.00003 0.00331 -0.00097 0.00233 0.05190 D81 0.00680 -0.00001 -0.00143 0.00025 -0.00118 0.00562 D82 -3.12166 -0.00004 -0.00154 -0.00031 -0.00184 -3.12350 D83 3.10281 0.00000 -0.00389 0.00037 -0.00353 3.09929 D84 -0.03844 0.00001 -0.00407 0.00102 -0.00305 -0.04149 D85 -0.01034 0.00001 0.00082 -0.00026 0.00056 -0.00978 D86 3.13160 0.00002 0.00064 0.00040 0.00104 3.13263 D87 0.00039 0.00000 0.00102 -0.00017 0.00085 0.00123 D88 -3.13751 0.00000 0.00075 -0.00003 0.00073 -3.13679 D89 3.12876 0.00003 0.00113 0.00039 0.00152 3.13028 D90 -0.00913 0.00002 0.00087 0.00053 0.00140 -0.00774 D91 -0.00416 0.00001 0.00005 0.00008 0.00013 -0.00403 D92 -3.13947 -0.00000 -0.00050 0.00031 -0.00019 -3.13966 D93 3.13372 0.00001 0.00031 -0.00006 0.00025 3.13398 D94 -0.00159 0.00000 -0.00024 0.00017 -0.00007 -0.00166 D95 0.00065 -0.00001 -0.00066 -0.00009 -0.00075 -0.00010 D96 -3.13349 -0.00001 -0.00018 -0.00020 -0.00038 -3.13387 D97 3.13597 0.00000 -0.00011 -0.00032 -0.00043 3.13554 D98 0.00183 -0.00001 0.00036 -0.00042 -0.00006 0.00177 D99 0.00667 -0.00000 0.00022 0.00018 0.00040 0.00708 D100 -3.13526 -0.00001 0.00041 -0.00048 -0.00007 -3.13534 D101 3.14084 0.00000 -0.00025 0.00029 0.00003 3.14087 D102 -0.00110 -0.00000 -0.00006 -0.00038 -0.00044 -0.00154 D103 -3.12226 0.00002 0.00699 -0.00208 0.00492 -3.11734 D104 0.02326 -0.00002 0.00738 -0.00317 0.00422 0.02748 D105 0.00069 0.00000 0.00123 -0.00042 0.00081 0.00151 D106 -3.13697 -0.00003 0.00162 -0.00151 0.00011 -3.13686 D107 3.12741 -0.00001 -0.00685 0.00205 -0.00479 3.12262 D108 -0.02610 -0.00005 -0.01006 0.00333 -0.00672 -0.03282 D109 0.00578 0.00000 -0.00068 0.00029 -0.00039 0.00538 D110 3.13545 -0.00004 -0.00389 0.00157 -0.00233 3.13313 D111 -0.00456 -0.00000 -0.00026 -0.00018 -0.00043 -0.00500 D112 3.13579 0.00000 0.00029 -0.00032 -0.00003 3.13577 D113 3.13311 0.00003 -0.00065 0.00091 0.00027 3.13338 D114 -0.00972 0.00004 -0.00009 0.00076 0.00067 -0.00904 D115 0.00194 -0.00000 -0.00127 0.00090 -0.00037 0.00158 D116 -3.13882 0.00002 0.00076 -0.00039 0.00037 -3.13845 D117 -3.13841 -0.00001 -0.00183 0.00104 -0.00078 -3.13919 D118 0.00402 0.00002 0.00020 -0.00024 -0.00004 0.00397 D119 0.00455 0.00001 0.00182 -0.00103 0.00079 0.00534 D120 -3.13221 0.00002 0.00296 -0.00149 0.00147 -3.13074 D121 -3.13787 -0.00002 -0.00021 0.00026 0.00005 -3.13782 D122 0.00855 -0.00001 0.00093 -0.00020 0.00073 0.00929 D123 -0.00844 -0.00001 -0.00084 0.00043 -0.00041 -0.00885 D124 -3.13824 0.00003 0.00234 -0.00083 0.00151 -3.13672 D125 3.12835 -0.00002 -0.00198 0.00089 -0.00108 3.12727 D126 -0.00145 0.00002 0.00121 -0.00037 0.00084 -0.00061 D127 3.12986 -0.00007 -0.00891 0.00070 -0.00819 3.12167 D128 -0.02297 -0.00007 -0.00989 0.00121 -0.00866 -0.03163 D129 0.00132 -0.00001 0.00147 -0.00210 -0.00063 0.00069 D130 3.13167 -0.00001 0.00049 -0.00159 -0.00110 3.13057 D131 -3.12998 0.00005 0.00698 -0.00035 0.00665 -3.12333 D132 0.01739 0.00006 0.00821 -0.00142 0.00681 0.02420 D133 -0.00075 -0.00001 -0.00286 0.00234 -0.00052 -0.00127 D134 -3.13656 0.00000 -0.00163 0.00127 -0.00036 -3.13692 D135 -0.00096 0.00001 0.00060 0.00056 0.00117 0.00021 D136 3.13661 0.00001 -0.00058 0.00094 0.00035 3.13696 D137 -3.13131 0.00002 0.00157 0.00005 0.00163 -3.12968 D138 0.00626 0.00001 0.00039 0.00042 0.00082 0.00707 D139 -0.00001 -0.00001 -0.00135 0.00082 -0.00054 -0.00055 D140 3.13906 -0.00002 -0.00148 0.00033 -0.00115 3.13791 D141 -3.13756 -0.00000 -0.00017 0.00044 0.00028 -3.13728 D142 0.00152 -0.00001 -0.00029 -0.00005 -0.00034 0.00118 D143 0.00058 -0.00001 -0.00001 -0.00059 -0.00060 -0.00001 D144 3.13932 -0.00002 -0.00031 -0.00058 -0.00089 3.13844 D145 -3.13849 0.00000 0.00012 -0.00010 0.00002 -3.13848 D146 0.00025 -0.00000 -0.00019 -0.00009 -0.00027 -0.00003 D147 -0.00020 0.00002 0.00216 -0.00103 0.00114 0.00095 D148 3.13570 0.00001 0.00095 0.00002 0.00098 3.13668 D149 -3.13895 0.00002 0.00247 -0.00104 0.00143 -3.13752 D150 -0.00306 0.00002 0.00125 0.00001 0.00127 -0.00179 D151 3.09834 0.00010 0.00368 0.00098 0.00465 3.10299 D152 -0.04466 0.00013 0.00376 0.00191 0.00567 -0.03899 D153 0.00707 0.00001 0.00074 -0.00042 0.00032 0.00739 D154 -3.13593 0.00004 0.00082 0.00052 0.00134 -3.13459 D155 -3.13021 -0.00014 -0.00489 -0.00096 -0.00584 -3.13605 D156 -0.00138 -0.00017 -0.00477 -0.00192 -0.00668 -0.00806 D157 -0.03902 -0.00004 -0.00194 0.00052 -0.00142 -0.04043 D158 3.08981 -0.00007 -0.00182 -0.00043 -0.00226 3.08756 D159 0.02307 0.00003 0.00083 0.00016 0.00099 0.02405 D160 -3.12653 0.00002 -0.00057 0.00099 0.00042 -3.12611 D161 -3.11713 0.00001 0.00075 -0.00077 -0.00003 -3.11715 D162 0.01646 -0.00000 -0.00065 0.00006 -0.00059 0.01587 D163 -0.02140 -0.00004 -0.00121 -0.00000 -0.00122 -0.02261 D164 3.12987 -0.00003 -0.00005 -0.00023 -0.00027 3.12959 D165 3.12825 -0.00003 0.00019 -0.00083 -0.00064 3.12761 D166 -0.00368 -0.00001 0.00136 -0.00106 0.00030 -0.00337 D167 -0.01053 0.00001 0.00004 0.00011 0.00015 -0.01038 D168 -3.13148 0.00001 0.00013 0.00012 0.00025 -3.13122 D169 3.12140 -0.00000 -0.00112 0.00033 -0.00079 3.12061 D170 0.00044 -0.00000 -0.00103 0.00035 -0.00068 -0.00024 D171 0.04109 0.00003 0.00160 -0.00038 0.00122 0.04231 D172 -3.08787 0.00006 0.00148 0.00056 0.00204 -3.08583 D173 -3.12101 0.00003 0.00151 -0.00040 0.00112 -3.11990 D174 0.03322 0.00006 0.00139 0.00055 0.00193 0.03515 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.193337 0.001800 NO RMS Displacement 0.036057 0.001200 NO Predicted change in Energy=-2.131655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.472084 -0.460209 -0.149629 2 8 0 0.700818 -1.059426 -1.188135 3 6 0 1.752842 -0.049441 -1.145183 4 6 0 1.192641 0.858284 -0.070679 5 6 0 1.016312 2.275764 -0.460748 6 8 0 1.064102 2.720576 -1.594468 7 8 0 0.738208 3.064112 0.618183 8 6 0 0.463107 4.450416 0.326024 9 6 0 0.206715 5.154836 1.645791 10 1 0 -0.659783 4.724823 2.159446 11 1 0 1.075086 5.073597 2.307791 12 1 0 0.007034 6.217546 1.468934 13 1 0 1.319703 4.878115 -0.204676 14 1 0 -0.401737 4.505613 -0.342980 15 1 0 1.689570 0.766935 0.894913 16 1 0 1.760867 0.464608 -2.110786 17 6 0 3.109089 -0.662412 -0.878830 18 6 0 3.262711 -1.876517 -0.201526 19 6 0 4.537093 -2.382355 0.063683 20 6 0 5.672487 -1.680895 -0.343105 21 6 0 5.526454 -0.469286 -1.023027 22 6 0 4.254091 0.032766 -1.291839 23 1 0 4.142610 0.973635 -1.826610 24 1 0 6.404266 0.081760 -1.350769 25 1 0 6.663580 -2.076712 -0.137571 26 1 0 4.640960 -3.329542 0.587104 27 1 0 2.382680 -2.431484 0.107894 28 6 0 -1.634697 0.813427 -0.804176 29 6 0 -1.717871 0.944088 -2.197794 30 6 0 -2.552847 1.904635 -2.766846 31 6 0 -3.318209 2.741040 -1.952706 32 6 0 -3.242494 2.612750 -0.565112 33 6 0 -2.401225 1.657477 0.010227 34 1 0 -2.357136 1.567253 1.090737 35 1 0 -3.842665 3.253178 0.076205 36 1 0 -3.971011 3.487543 -2.396961 37 1 0 -2.603511 1.998619 -3.848067 38 1 0 -1.131394 0.292062 -2.839131 39 6 0 -1.566851 -1.964947 -0.561226 40 6 0 -1.084602 -3.135877 -1.168546 41 6 0 -1.933774 -4.216622 -1.424153 42 6 0 -3.282993 -4.151161 -1.078948 43 6 0 -3.779209 -2.994811 -0.474014 44 6 0 -2.929218 -1.918929 -0.219893 45 1 0 -3.341142 -1.028660 0.247671 46 1 0 -4.829606 -2.927797 -0.201781 47 1 0 -3.943004 -4.990831 -1.281314 48 1 0 -1.535300 -5.109692 -1.899445 49 1 0 -0.041573 -3.199232 -1.453255 50 6 0 -0.553735 -0.632712 1.704146 51 6 0 -0.732532 -1.890896 2.299474 52 6 0 -0.747615 -2.025122 3.689559 53 6 0 -0.613312 -0.902711 4.505070 54 6 0 -0.436143 0.354958 3.923595 55 6 0 -0.381260 0.487219 2.537032 56 1 0 -0.190893 1.464605 2.106150 57 1 0 -0.320785 1.235053 4.550681 58 1 0 -0.636307 -1.006392 5.586664 59 1 0 -0.872888 -3.010217 4.130935 60 1 0 -0.861106 -2.771142 1.680508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1328430 0.1220285 0.0959520 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.4445809672 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.59D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999951 0.001188 0.004622 0.008636 Ang= 1.13 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34489267 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000829144 -0.000149414 -0.000224613 2 8 -0.000382572 -0.000150034 -0.000173311 3 6 0.000700896 0.000037688 -0.000002514 4 6 0.000483375 0.000159019 0.000121918 5 6 -0.000233555 0.000017594 0.000128353 6 8 0.000034788 -0.000055566 -0.000050268 7 8 0.000027291 0.000036451 -0.000032046 8 6 -0.000048800 -0.000041196 -0.000008786 9 6 0.000044551 0.000000472 0.000036653 10 1 -0.000012588 0.000007443 0.000041363 11 1 0.000017652 0.000003763 -0.000033797 12 1 -0.000010828 -0.000003470 -0.000003764 13 1 -0.000006017 0.000038453 0.000000890 14 1 0.000007259 -0.000015239 -0.000020183 15 1 -0.000019785 -0.000006593 0.000044163 16 1 0.000004735 0.000041818 -0.000070319 17 6 0.000055327 -0.000289051 -0.000004461 18 6 0.000031431 0.000167408 -0.000031548 19 6 -0.000144049 -0.000014441 -0.000094077 20 6 0.000120143 -0.000091919 0.000011397 21 6 0.000036167 0.000133383 0.000072702 22 6 -0.000181278 -0.000030709 0.000039629 23 1 0.000011670 0.000019550 -0.000007034 24 1 -0.000003742 0.000002759 -0.000001740 25 1 -0.000006948 -0.000004820 0.000006987 26 1 0.000008531 -0.000002803 -0.000000575 27 1 0.000009854 0.000031660 0.000003607 28 6 0.000044560 -0.000048389 0.000294861 29 6 -0.000062650 -0.000039687 0.000019891 30 6 0.000015809 0.000040741 0.000061491 31 6 0.000034234 0.000010011 -0.000065349 32 6 -0.000042770 -0.000044179 -0.000026966 33 6 0.000029347 0.000065732 -0.000015251 34 1 -0.000005858 -0.000029583 0.000021106 35 1 0.000012796 -0.000004955 0.000008286 36 1 -0.000024307 -0.000000261 0.000012207 37 1 -0.000007917 -0.000005703 -0.000012142 38 1 0.000045134 0.000008599 -0.000018746 39 6 0.000136195 -0.000003404 0.000088928 40 6 0.000161126 -0.000012989 -0.000056952 41 6 -0.000167690 -0.000017055 -0.000014356 42 6 0.000036635 0.000039238 0.000104645 43 6 0.000085576 -0.000026433 -0.000094067 44 6 -0.000124099 0.000103340 -0.000081997 45 1 0.000008667 -0.000014157 0.000009010 46 1 -0.000016656 0.000001052 0.000015822 47 1 -0.000002262 0.000001935 -0.000019163 48 1 0.000008791 0.000008339 -0.000005866 49 1 0.000004295 -0.000021486 0.000014577 50 6 0.000207605 0.000317297 0.000070087 51 6 -0.000043492 -0.000182604 -0.000026824 52 6 -0.000015917 0.000017116 -0.000031783 53 6 0.000027695 0.000017693 -0.000005997 54 6 -0.000001550 0.000057191 0.000002190 55 6 -0.000051311 -0.000107708 -0.000055732 56 1 0.000024255 0.000015574 0.000027126 57 1 -0.000008750 -0.000004841 -0.000011084 58 1 -0.000020117 -0.000033191 -0.000034565 59 1 0.000016042 0.000003163 0.000041047 60 1 -0.000017777 0.000047394 0.000036938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829144 RMS 0.000119074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471851 RMS 0.000053601 Search for a local minimum. Step number 21 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -4.55D-05 DEPred=-2.13D-05 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0255D+00 5.3732D-01 Trust test= 2.13D+00 RLast= 1.79D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00088 0.00256 0.00313 0.00441 0.00590 Eigenvalues --- 0.00672 0.00874 0.01093 0.01501 0.01631 Eigenvalues --- 0.01782 0.01946 0.01972 0.02225 0.02441 Eigenvalues --- 0.02701 0.02718 0.02813 0.02824 0.02837 Eigenvalues --- 0.02839 0.02847 0.02850 0.02850 0.02852 Eigenvalues --- 0.02854 0.02855 0.02855 0.02856 0.02858 Eigenvalues --- 0.02858 0.02858 0.02859 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02862 0.02863 Eigenvalues --- 0.02865 0.02865 0.02866 0.02884 0.02902 Eigenvalues --- 0.02925 0.03169 0.03679 0.04267 0.04630 Eigenvalues --- 0.05038 0.05372 0.05480 0.05516 0.05553 Eigenvalues --- 0.05713 0.06348 0.06677 0.07857 0.08437 Eigenvalues --- 0.10415 0.11385 0.13323 0.13703 0.14551 Eigenvalues --- 0.15239 0.15741 0.15902 0.15992 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16005 0.16010 0.16043 0.16048 Eigenvalues --- 0.16067 0.16099 0.16200 0.16404 0.17318 Eigenvalues --- 0.20565 0.21810 0.21916 0.21983 0.22000 Eigenvalues --- 0.22004 0.22008 0.22020 0.22050 0.22076 Eigenvalues --- 0.22177 0.22621 0.23232 0.23467 0.23505 Eigenvalues --- 0.23844 0.24029 0.24824 0.24944 0.25169 Eigenvalues --- 0.25761 0.26494 0.27506 0.27637 0.28987 Eigenvalues --- 0.29689 0.30634 0.31682 0.31815 0.31879 Eigenvalues --- 0.32113 0.32166 0.32191 0.32245 0.32339 Eigenvalues --- 0.32432 0.32612 0.33245 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33265 0.33270 0.33273 Eigenvalues --- 0.33285 0.33296 0.33310 0.33341 0.33404 Eigenvalues --- 0.33465 0.33630 0.33689 0.34000 0.34096 Eigenvalues --- 0.37626 0.39442 0.43344 0.50166 0.50445 Eigenvalues --- 0.50515 0.50563 0.50679 0.50692 0.51033 Eigenvalues --- 0.51252 0.52352 0.55803 0.56102 0.56166 Eigenvalues --- 0.56486 0.56594 0.56684 0.56706 0.56738 Eigenvalues --- 0.56745 0.56761 0.56792 0.56827 0.56894 Eigenvalues --- 0.56925 0.57189 0.58595 0.99788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.67403499D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37314 0.54547 -1.78965 0.64209 0.42385 RFO-DIIS coefs: -0.15334 -0.02245 -0.01911 Iteration 1 RMS(Cart)= 0.02250770 RMS(Int)= 0.00021469 Iteration 2 RMS(Cart)= 0.00036353 RMS(Int)= 0.00002420 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16959 -0.00013 -0.00005 -0.00062 -0.00071 3.16889 R2 4.01582 0.00047 -0.00748 0.00372 -0.00382 4.01200 R3 3.48563 -0.00009 -0.00054 -0.00052 -0.00105 3.48458 R4 3.60148 -0.00013 0.00005 -0.00052 -0.00048 3.60101 R5 3.52164 0.00011 0.00523 -0.00188 0.00335 3.52500 R6 2.75710 0.00045 0.00008 0.00109 0.00123 2.75834 R7 2.86114 -0.00014 0.00159 -0.00088 0.00076 2.86190 R8 2.06724 -0.00006 -0.00039 0.00010 -0.00029 2.06695 R9 2.85723 -0.00009 -0.00055 -0.00001 -0.00056 2.85667 R10 2.79813 -0.00011 0.00139 -0.00093 0.00046 2.79859 R11 2.05941 -0.00003 0.00015 -0.00005 0.00009 2.05950 R12 2.30319 0.00003 -0.00007 -0.00004 -0.00011 2.30308 R13 2.57927 0.00003 -0.00033 0.00024 -0.00009 2.57918 R14 2.72729 -0.00001 0.00048 -0.00026 0.00022 2.72750 R15 2.86823 -0.00002 -0.00016 0.00012 -0.00004 2.86820 R16 2.06865 -0.00002 -0.00020 0.00021 0.00001 2.06865 R17 2.06886 0.00001 0.00018 -0.00016 0.00002 2.06888 R18 2.06972 -0.00001 -0.00016 0.00018 0.00002 2.06975 R19 2.06915 0.00001 0.00027 -0.00025 0.00002 2.06917 R20 2.07053 -0.00000 0.00003 -0.00000 0.00002 2.07055 R21 2.64318 0.00014 0.00048 0.00013 0.00061 2.64379 R22 2.64891 -0.00006 -0.00028 -0.00007 -0.00035 2.64856 R23 2.63903 -0.00009 -0.00014 -0.00023 -0.00037 2.63866 R24 2.05119 -0.00000 0.00031 -0.00007 0.00025 2.05143 R25 2.63659 0.00009 0.00051 -0.00005 0.00046 2.63705 R26 2.05444 -0.00001 -0.00000 0.00003 0.00003 2.05447 R27 2.63995 -0.00009 -0.00004 -0.00024 -0.00028 2.63968 R28 2.05379 -0.00000 0.00005 -0.00000 0.00005 2.05384 R29 2.63427 0.00010 0.00040 0.00006 0.00046 2.63473 R30 2.05418 -0.00000 0.00005 -0.00001 0.00003 2.05421 R31 2.05593 -0.00001 -0.00004 0.00001 -0.00003 2.05590 R32 2.64977 0.00001 0.00024 -0.00017 0.00007 2.64984 R33 2.64780 0.00002 -0.00005 0.00006 0.00001 2.64781 R34 2.63456 -0.00002 0.00009 -0.00010 -0.00001 2.63455 R35 2.05312 -0.00002 0.00024 -0.00014 0.00011 2.05323 R36 2.63762 0.00005 0.00028 -0.00011 0.00017 2.63780 R37 2.05315 -0.00000 0.00003 0.00002 0.00005 2.05320 R38 2.63724 -0.00002 0.00017 -0.00018 -0.00001 2.63722 R39 2.05345 -0.00000 0.00004 0.00000 0.00004 2.05349 R40 2.63974 0.00004 0.00031 -0.00015 0.00016 2.63990 R41 2.05420 -0.00001 0.00004 0.00001 0.00005 2.05424 R42 2.05067 -0.00004 -0.00009 0.00006 -0.00003 2.05064 R43 2.65402 -0.00006 0.00045 -0.00047 -0.00001 2.65401 R44 2.65550 0.00009 -0.00029 0.00006 -0.00022 2.65528 R45 2.64186 0.00012 0.00041 -0.00017 0.00024 2.64210 R46 2.04666 0.00001 -0.00004 0.00003 -0.00001 2.04665 R47 2.63469 -0.00005 0.00019 -0.00005 0.00013 2.63482 R48 2.05473 -0.00001 -0.00000 0.00004 0.00003 2.05476 R49 2.63840 0.00006 -0.00042 0.00027 -0.00015 2.63825 R50 2.05417 -0.00000 0.00011 -0.00004 0.00007 2.05424 R51 2.63519 -0.00006 0.00056 -0.00029 0.00027 2.63546 R52 2.05445 -0.00000 0.00012 -0.00005 0.00007 2.05452 R53 2.05353 -0.00000 -0.00014 0.00005 -0.00009 2.05344 R54 2.65196 -0.00006 0.00017 -0.00026 -0.00009 2.65187 R55 2.65753 0.00000 0.00074 -0.00036 0.00039 2.65792 R56 2.63925 0.00003 0.00060 -0.00019 0.00041 2.63966 R57 2.04796 0.00004 0.00002 -0.00005 -0.00003 2.04793 R58 2.63405 0.00003 -0.00026 0.00004 -0.00022 2.63383 R59 2.05357 -0.00000 0.00006 0.00000 0.00006 2.05363 R60 2.63969 -0.00001 0.00044 -0.00019 0.00025 2.63995 R61 2.05375 -0.00001 0.00006 -0.00001 0.00005 2.05379 R62 2.63416 0.00004 -0.00005 -0.00001 -0.00006 2.63410 R63 2.05373 0.00000 0.00010 -0.00002 0.00008 2.05381 R64 2.05032 0.00000 0.00004 -0.00003 0.00000 2.05032 A1 1.26281 -0.00006 0.00090 -0.00025 0.00072 1.26353 A2 2.05752 -0.00013 -0.00421 -0.00061 -0.00485 2.05267 A3 1.55670 0.00004 -0.00018 0.00008 0.00004 1.55674 A4 2.23125 0.00000 0.00433 0.00002 0.00436 2.23561 A5 1.64941 -0.00001 0.00158 -0.00028 0.00127 1.65068 A6 2.81733 -0.00002 0.00059 -0.00012 0.00015 2.81748 A7 1.62562 0.00003 -0.00024 -0.00044 -0.00063 1.62499 A8 1.67747 -0.00000 0.00162 -0.00019 0.00138 1.67885 A9 1.97066 0.00013 0.00036 0.00038 0.00076 1.97143 A10 1.68764 -0.00003 -0.00345 0.00095 -0.00249 1.68515 A11 1.81182 0.00009 -0.00070 0.00033 -0.00044 1.81138 A12 1.74074 -0.00007 -0.00226 0.00083 -0.00139 1.73935 A13 1.88031 -0.00002 0.00080 -0.00058 0.00020 1.88051 A14 1.95124 -0.00001 -0.00004 -0.00083 -0.00088 1.95036 A15 1.92562 -0.00001 0.00016 0.00000 0.00015 1.92576 A16 2.03748 0.00010 0.00040 0.00043 0.00081 2.03830 A17 1.91710 0.00000 0.00076 0.00009 0.00086 1.91796 A18 1.46209 0.00004 0.00157 -0.00065 0.00089 1.46298 A19 2.08389 -0.00006 0.00242 -0.00154 0.00090 2.08479 A20 1.91571 -0.00000 -0.00011 0.00031 0.00019 1.91590 A21 2.01644 -0.00002 -0.00174 0.00058 -0.00115 2.01529 A22 1.99307 -0.00000 -0.00303 0.00151 -0.00151 1.99156 A23 1.94760 0.00005 0.00083 -0.00021 0.00061 1.94821 A24 2.20155 0.00014 -0.00015 -0.00007 -0.00023 2.20132 A25 1.94867 -0.00009 0.00072 -0.00034 0.00038 1.94905 A26 2.13235 -0.00004 -0.00058 0.00042 -0.00016 2.13220 A27 2.01931 -0.00000 0.00030 -0.00029 0.00001 2.01932 A28 1.87756 -0.00001 -0.00011 0.00009 -0.00003 1.87754 A29 1.90105 -0.00001 -0.00030 0.00043 0.00013 1.90117 A30 1.89939 0.00002 -0.00011 -0.00033 -0.00044 1.89895 A31 1.95239 -0.00000 -0.00060 0.00068 0.00008 1.95247 A32 1.95466 -0.00001 0.00069 -0.00059 0.00010 1.95476 A33 1.87780 0.00001 0.00042 -0.00027 0.00015 1.87794 A34 1.93823 -0.00006 0.00031 -0.00017 0.00014 1.93837 A35 1.93618 0.00006 -0.00018 0.00010 -0.00009 1.93609 A36 1.91832 0.00000 0.00011 -0.00004 0.00007 1.91839 A37 1.89099 -0.00000 -0.00004 -0.00002 -0.00006 1.89093 A38 1.88843 0.00002 0.00013 -0.00010 0.00003 1.88846 A39 1.89029 -0.00002 -0.00033 0.00024 -0.00009 1.89020 A40 2.13616 -0.00011 -0.00138 -0.00021 -0.00159 2.13457 A41 2.07116 0.00015 0.00116 0.00055 0.00171 2.07287 A42 2.07538 -0.00004 0.00014 -0.00032 -0.00018 2.07520 A43 2.10203 0.00002 0.00007 0.00015 0.00022 2.10225 A44 2.08609 0.00002 0.00050 -0.00010 0.00041 2.08650 A45 2.09500 -0.00004 -0.00056 -0.00006 -0.00062 2.09438 A46 2.10033 -0.00000 -0.00023 0.00004 -0.00019 2.10014 A47 2.08770 0.00001 0.00021 0.00000 0.00021 2.08792 A48 2.09515 -0.00000 0.00002 -0.00004 -0.00002 2.09513 A49 2.08619 0.00001 0.00013 -0.00002 0.00011 2.08629 A50 2.09885 -0.00000 -0.00002 -0.00007 -0.00009 2.09876 A51 2.09813 -0.00000 -0.00011 0.00009 -0.00002 2.09811 A52 2.09627 -0.00000 0.00001 -0.00005 -0.00004 2.09623 A53 2.09669 0.00000 -0.00007 0.00005 -0.00002 2.09666 A54 2.09020 0.00000 0.00006 0.00000 0.00006 2.09026 A55 2.10614 0.00002 -0.00011 0.00020 0.00009 2.10623 A56 2.08291 -0.00000 -0.00008 0.00004 -0.00004 2.08286 A57 2.09414 -0.00002 0.00019 -0.00024 -0.00004 2.09409 A58 2.04252 0.00002 0.00047 -0.00031 0.00015 2.04267 A59 2.15858 -0.00002 -0.00057 0.00020 -0.00037 2.15820 A60 2.08185 0.00001 0.00005 0.00014 0.00019 2.08204 A61 2.10064 -0.00001 0.00013 -0.00026 -0.00012 2.10052 A62 2.09294 -0.00001 -0.00041 0.00005 -0.00036 2.09258 A63 2.08960 0.00002 0.00028 0.00021 0.00048 2.09008 A64 2.09809 0.00001 -0.00022 0.00020 -0.00002 2.09807 A65 2.08716 0.00001 0.00019 -0.00004 0.00014 2.08730 A66 2.09793 -0.00002 0.00004 -0.00016 -0.00012 2.09781 A67 2.08877 0.00001 0.00013 -0.00002 0.00012 2.08889 A68 2.09742 -0.00002 -0.00004 -0.00003 -0.00008 2.09734 A69 2.09699 0.00001 -0.00009 0.00005 -0.00004 2.09695 A70 2.10025 -0.00002 -0.00004 -0.00005 -0.00009 2.10016 A71 2.09727 0.00000 -0.00000 -0.00003 -0.00003 2.09724 A72 2.08566 0.00001 0.00004 0.00008 0.00012 2.08577 A73 2.09674 0.00000 -0.00006 -0.00002 -0.00008 2.09666 A74 2.10184 0.00000 -0.00034 0.00019 -0.00015 2.10169 A75 2.08453 -0.00000 0.00038 -0.00016 0.00022 2.08475 A76 2.15846 -0.00002 -0.00128 0.00044 -0.00087 2.15758 A77 2.06985 0.00000 0.00096 -0.00047 0.00045 2.07030 A78 2.05470 0.00002 0.00029 0.00007 0.00034 2.05504 A79 2.11182 -0.00002 0.00008 -0.00022 -0.00013 2.11169 A80 2.08648 0.00001 0.00075 -0.00053 0.00022 2.08671 A81 2.08482 0.00001 -0.00084 0.00075 -0.00010 2.08472 A82 2.10162 -0.00001 -0.00051 0.00034 -0.00018 2.10144 A83 2.08550 -0.00000 0.00110 -0.00067 0.00043 2.08593 A84 2.09606 0.00001 -0.00059 0.00033 -0.00026 2.09580 A85 2.08301 0.00002 0.00034 -0.00016 0.00017 2.08318 A86 2.10043 0.00001 -0.00019 0.00014 -0.00005 2.10038 A87 2.09975 -0.00003 -0.00015 0.00002 -0.00013 2.09962 A88 2.09592 -0.00001 0.00029 -0.00027 0.00003 2.09594 A89 2.09779 -0.00002 -0.00044 0.00020 -0.00023 2.09756 A90 2.08947 0.00003 0.00014 0.00006 0.00021 2.08968 A91 2.11931 0.00000 -0.00049 0.00024 -0.00024 2.11907 A92 2.09306 -0.00001 0.00030 -0.00037 -0.00007 2.09299 A93 2.07080 0.00001 0.00018 0.00013 0.00031 2.07111 A94 2.10663 -0.00009 0.00095 0.00021 0.00114 2.10777 A95 2.10604 0.00005 0.00065 -0.00106 -0.00043 2.10561 A96 2.06959 0.00004 -0.00140 0.00084 -0.00058 2.06901 A97 2.10571 -0.00001 0.00078 -0.00049 0.00029 2.10600 A98 2.09559 0.00004 0.00061 0.00002 0.00062 2.09622 A99 2.08188 -0.00003 -0.00139 0.00048 -0.00091 2.08097 A100 2.09890 0.00000 0.00018 -0.00004 0.00014 2.09903 A101 2.08590 -0.00003 -0.00061 0.00016 -0.00046 2.08544 A102 2.09836 0.00002 0.00043 -0.00011 0.00032 2.09868 A103 2.08711 -0.00001 -0.00055 0.00025 -0.00031 2.08680 A104 2.09833 0.00002 0.00060 -0.00025 0.00035 2.09869 A105 2.09770 -0.00001 -0.00005 0.00000 -0.00005 2.09765 A106 2.09959 0.00001 0.00014 -0.00005 0.00009 2.09968 A107 2.09715 -0.00001 -0.00006 0.00002 -0.00004 2.09711 A108 2.08626 0.00000 -0.00007 0.00003 -0.00004 2.08622 A109 2.10450 -0.00003 0.00082 -0.00049 0.00033 2.10483 A110 2.09868 0.00001 -0.00008 0.00021 0.00013 2.09881 A111 2.07992 0.00002 -0.00074 0.00028 -0.00047 2.07945 D1 -0.07063 0.00002 -0.00302 0.00166 -0.00134 -0.07197 D2 1.42499 0.00002 0.00094 0.00141 0.00230 1.42729 D3 3.10905 0.00004 0.00256 0.00121 0.00365 3.11270 D4 -1.46623 0.00003 -0.00159 0.00248 0.00091 -1.46531 D5 0.06648 -0.00001 0.00280 -0.00152 0.00127 0.06775 D6 2.08864 -0.00002 0.00204 -0.00145 0.00060 2.08924 D7 -1.91459 -0.00002 0.00548 -0.00291 0.00256 -1.91203 D8 -1.99054 0.00012 0.00782 -0.00098 0.00683 -1.98371 D9 0.03162 0.00011 0.00707 -0.00091 0.00616 0.03777 D10 2.31157 0.00011 0.01050 -0.00238 0.00812 2.31970 D11 0.18625 0.00003 0.02007 -0.00297 0.01711 0.20336 D12 2.20841 0.00002 0.01932 -0.00290 0.01643 2.22485 D13 -1.79482 0.00002 0.02276 -0.00437 0.01840 -1.77642 D14 2.31533 -0.00001 0.00731 -0.00128 0.00602 2.32135 D15 -1.94569 -0.00002 0.00656 -0.00121 0.00534 -1.94036 D16 0.33426 -0.00002 0.01000 -0.00268 0.00730 0.34156 D17 0.29577 0.00003 0.00242 0.00100 0.00345 0.29922 D18 -2.82198 0.00002 0.00480 -0.00009 0.00473 -2.81725 D19 1.55941 -0.00003 0.00476 0.00062 0.00534 1.56475 D20 -1.55834 -0.00004 0.00713 -0.00048 0.00662 -1.55172 D21 -1.31567 -0.00000 0.00221 0.00109 0.00330 -1.31237 D22 1.84977 -0.00001 0.00459 -0.00001 0.00458 1.85435 D23 -3.05987 0.00001 0.00521 0.00006 0.00529 -3.05459 D24 0.10556 -0.00000 0.00758 -0.00103 0.00657 0.11213 D25 0.28794 0.00002 0.01784 -0.00541 0.01242 0.30036 D26 -2.87443 -0.00001 0.01133 -0.00312 0.00821 -2.86622 D27 0.17382 -0.00001 0.00134 -0.00402 -0.00269 0.17113 D28 -2.98855 -0.00005 -0.00518 -0.00172 -0.00690 -2.99545 D29 2.34684 -0.00011 0.01361 -0.00603 0.00760 2.35444 D30 -0.81553 -0.00014 0.00710 -0.00373 0.00339 -0.81215 D31 -1.94663 0.00002 0.01371 -0.00552 0.00820 -1.93843 D32 1.17419 -0.00001 0.00720 -0.00322 0.00399 1.17817 D33 -1.14291 -0.00005 -0.00471 -0.00068 -0.00544 -1.14835 D34 1.95172 0.00000 -0.00094 -0.00102 -0.00200 1.94972 D35 -2.36487 -0.00000 -0.00488 0.00001 -0.00487 -2.36974 D36 0.72977 0.00006 -0.00111 -0.00033 -0.00144 0.72833 D37 2.23873 -0.00001 -0.00651 0.00047 -0.00606 2.23266 D38 -0.94982 0.00004 -0.00274 0.00012 -0.00263 -0.95245 D39 0.50116 -0.00002 -0.00684 0.00018 -0.00660 0.49456 D40 -2.68739 0.00004 -0.00307 -0.00017 -0.00317 -2.69055 D41 0.09592 -0.00002 0.00385 -0.00213 0.00170 0.09762 D42 -1.91380 0.00003 0.00438 -0.00230 0.00207 -1.91172 D43 2.26144 0.00005 0.00293 -0.00152 0.00141 2.26285 D44 -0.07391 0.00003 -0.00312 0.00172 -0.00136 -0.07527 D45 -2.16266 0.00008 -0.00633 0.00368 -0.00263 -2.16529 D46 1.82667 0.00004 -0.00267 0.00184 -0.00083 1.82585 D47 1.90095 -0.00003 -0.00325 0.00148 -0.00175 1.89920 D48 -0.18780 0.00002 -0.00645 0.00343 -0.00302 -0.19082 D49 -2.48166 -0.00002 -0.00279 0.00159 -0.00121 -2.48287 D50 -2.17794 0.00004 -0.00171 0.00196 0.00026 -2.17768 D51 2.01649 0.00009 -0.00491 0.00391 -0.00100 2.01549 D52 -0.27736 0.00005 -0.00125 0.00207 0.00080 -0.27656 D53 -0.44883 -0.00009 -0.03789 -0.00472 -0.04263 -0.49146 D54 2.72649 -0.00008 -0.03484 -0.00551 -0.04037 2.68612 D55 1.53943 -0.00011 -0.04060 -0.00396 -0.04454 1.49489 D56 -1.56844 -0.00011 -0.03756 -0.00474 -0.04228 -1.61072 D57 -2.53524 -0.00005 -0.03937 -0.00352 -0.04289 -2.57813 D58 0.64008 -0.00005 -0.03633 -0.00431 -0.04063 0.59945 D59 -1.47557 0.00000 0.00253 -0.00061 0.00193 -1.47364 D60 1.62888 0.00002 0.00198 -0.00025 0.00175 1.63063 D61 0.22674 0.00000 0.00478 -0.00193 0.00285 0.22959 D62 -2.95200 0.00002 0.00423 -0.00156 0.00266 -2.94934 D63 2.54189 0.00002 -0.00054 0.00067 0.00011 2.54201 D64 -0.63684 0.00004 -0.00109 0.00103 -0.00007 -0.63691 D65 -3.07369 -0.00002 -0.00205 0.00173 -0.00032 -3.07400 D66 0.03247 0.00001 -0.00256 0.00207 -0.00050 0.03197 D67 -3.12354 0.00002 0.00071 0.00025 0.00096 -3.12258 D68 -1.00409 -0.00000 -0.00025 0.00137 0.00111 -1.00297 D69 1.03842 0.00002 0.00002 0.00109 0.00111 1.03953 D70 -1.06668 -0.00000 0.00233 0.00035 0.00269 -1.06400 D71 1.03739 -0.00001 0.00236 0.00028 0.00264 1.04003 D72 3.12745 0.00001 0.00190 0.00062 0.00252 3.12997 D73 3.12945 0.00002 0.00313 -0.00063 0.00250 3.13195 D74 -1.04967 0.00001 0.00316 -0.00070 0.00246 -1.04721 D75 1.04039 0.00003 0.00270 -0.00037 0.00234 1.04273 D76 1.01968 0.00001 0.00253 -0.00034 0.00219 1.02187 D77 3.12376 0.00000 0.00256 -0.00042 0.00214 3.12590 D78 -1.06937 0.00002 0.00210 -0.00008 0.00202 -1.06735 D79 -3.10217 -0.00000 0.00200 -0.00035 0.00164 -3.10053 D80 0.05190 -0.00001 0.00137 0.00002 0.00139 0.05329 D81 0.00562 -0.00000 -0.00103 0.00045 -0.00058 0.00504 D82 -3.12350 -0.00001 -0.00167 0.00083 -0.00084 -3.12434 D83 3.09929 -0.00000 -0.00224 0.00023 -0.00201 3.09727 D84 -0.04149 0.00001 -0.00190 0.00039 -0.00151 -0.04300 D85 -0.00978 0.00000 0.00073 -0.00053 0.00020 -0.00958 D86 3.13263 0.00001 0.00107 -0.00037 0.00070 3.13334 D87 0.00123 -0.00000 0.00052 -0.00007 0.00045 0.00169 D88 -3.13679 -0.00000 0.00043 -0.00002 0.00040 -3.13638 D89 3.13028 0.00000 0.00117 -0.00045 0.00072 3.13100 D90 -0.00774 0.00000 0.00107 -0.00040 0.00067 -0.00707 D91 -0.00403 0.00000 0.00031 -0.00024 0.00007 -0.00396 D92 -3.13966 0.00001 -0.00010 0.00019 0.00009 -3.13957 D93 3.13398 0.00000 0.00041 -0.00029 0.00012 3.13409 D94 -0.00166 0.00001 -0.00000 0.00015 0.00014 -0.00151 D95 -0.00010 -0.00000 -0.00061 0.00016 -0.00045 -0.00055 D96 -3.13387 -0.00000 -0.00046 0.00031 -0.00015 -3.13402 D97 3.13554 -0.00001 -0.00021 -0.00027 -0.00048 3.13506 D98 0.00177 -0.00000 -0.00006 -0.00012 -0.00017 0.00160 D99 0.00708 0.00000 0.00009 0.00023 0.00032 0.00740 D100 -3.13534 -0.00001 -0.00025 0.00007 -0.00019 -3.13553 D101 3.14087 0.00000 -0.00006 0.00008 0.00002 3.14089 D102 -0.00154 -0.00001 -0.00040 -0.00009 -0.00049 -0.00203 D103 -3.11734 -0.00001 0.00322 -0.00162 0.00160 -3.11574 D104 0.02748 -0.00003 0.00289 -0.00176 0.00113 0.02861 D105 0.00151 -0.00001 0.00095 -0.00058 0.00037 0.00187 D106 -3.13686 -0.00002 0.00061 -0.00071 -0.00010 -3.13696 D107 3.12262 0.00002 -0.00263 0.00112 -0.00151 3.12111 D108 -0.03282 0.00001 -0.00534 0.00280 -0.00254 -0.03535 D109 0.00538 0.00001 -0.00021 0.00000 -0.00020 0.00518 D110 3.13313 0.00000 -0.00291 0.00169 -0.00123 3.13190 D111 -0.00500 -0.00000 -0.00059 0.00040 -0.00018 -0.00518 D112 3.13577 0.00000 0.00013 -0.00006 0.00008 3.13584 D113 3.13338 0.00001 -0.00026 0.00054 0.00028 3.13366 D114 -0.00904 0.00002 0.00046 0.00007 0.00054 -0.00850 D115 0.00158 0.00001 -0.00052 0.00034 -0.00018 0.00140 D116 -3.13845 0.00001 0.00077 -0.00052 0.00025 -3.13820 D117 -3.13919 -0.00000 -0.00124 0.00081 -0.00043 -3.13962 D118 0.00397 0.00001 0.00004 -0.00005 -0.00001 0.00396 D119 0.00534 -0.00000 0.00126 -0.00091 0.00034 0.00568 D120 -3.13074 -0.00001 0.00160 -0.00116 0.00044 -3.13030 D121 -3.13782 -0.00001 -0.00003 -0.00005 -0.00008 -3.13790 D122 0.00929 -0.00001 0.00032 -0.00030 0.00002 0.00930 D123 -0.00885 -0.00001 -0.00089 0.00074 -0.00015 -0.00900 D124 -3.13672 0.00000 0.00179 -0.00092 0.00087 -3.13586 D125 3.12727 -0.00000 -0.00123 0.00099 -0.00025 3.12702 D126 -0.00061 0.00001 0.00145 -0.00068 0.00077 0.00016 D127 3.12167 -0.00003 -0.00617 0.00162 -0.00453 3.11714 D128 -0.03163 -0.00003 -0.00673 0.00177 -0.00495 -0.03658 D129 0.00069 0.00000 0.00029 -0.00065 -0.00035 0.00033 D130 3.13057 -0.00000 -0.00026 -0.00051 -0.00077 3.12980 D131 -3.12333 0.00003 0.00492 -0.00109 0.00385 -3.11948 D132 0.02420 0.00003 0.00526 -0.00104 0.00424 0.02844 D133 -0.00127 -0.00000 -0.00120 0.00107 -0.00013 -0.00140 D134 -3.13692 -0.00000 -0.00086 0.00113 0.00026 -3.13666 D135 0.00021 -0.00001 0.00057 -0.00022 0.00035 0.00056 D136 3.13696 0.00000 0.00013 0.00020 0.00033 3.13729 D137 -3.12968 0.00000 0.00111 -0.00035 0.00077 -3.12892 D138 0.00707 0.00001 0.00067 0.00007 0.00074 0.00782 D139 -0.00055 0.00001 -0.00054 0.00068 0.00014 -0.00041 D140 3.13791 0.00001 -0.00083 0.00063 -0.00021 3.13770 D141 -3.13728 -0.00000 -0.00010 0.00027 0.00016 -3.13712 D142 0.00118 -0.00000 -0.00039 0.00021 -0.00018 0.00100 D143 -0.00001 -0.00000 -0.00035 -0.00027 -0.00062 -0.00063 D144 3.13844 -0.00000 -0.00039 -0.00029 -0.00068 3.13776 D145 -3.13848 -0.00000 -0.00006 -0.00021 -0.00027 -3.13875 D146 -0.00003 -0.00000 -0.00010 -0.00023 -0.00033 -0.00036 D147 0.00095 0.00000 0.00124 -0.00063 0.00062 0.00157 D148 3.13668 0.00000 0.00091 -0.00069 0.00023 3.13691 D149 -3.13752 0.00000 0.00129 -0.00061 0.00068 -3.13684 D150 -0.00179 -0.00000 0.00096 -0.00067 0.00030 -0.00150 D151 3.10299 0.00005 0.00347 -0.00014 0.00331 3.10631 D152 -0.03899 0.00006 0.00457 -0.00051 0.00405 -0.03494 D153 0.00739 -0.00001 -0.00030 0.00024 -0.00005 0.00734 D154 -3.13459 0.00001 0.00080 -0.00012 0.00068 -3.13391 D155 -3.13605 -0.00006 -0.00445 0.00051 -0.00393 -3.13998 D156 -0.00806 -0.00006 -0.00520 0.00050 -0.00470 -0.01276 D157 -0.04043 -0.00000 -0.00068 0.00016 -0.00053 -0.04096 D158 3.08756 -0.00000 -0.00143 0.00015 -0.00129 3.08627 D159 0.02405 0.00002 0.00141 -0.00058 0.00084 0.02489 D160 -3.12611 0.00002 0.00065 0.00001 0.00066 -3.12546 D161 -3.11715 0.00001 0.00032 -0.00021 0.00011 -3.11705 D162 0.01587 0.00000 -0.00045 0.00037 -0.00008 0.01579 D163 -0.02261 -0.00002 -0.00154 0.00051 -0.00103 -0.02365 D164 3.12959 -0.00003 -0.00107 0.00009 -0.00097 3.12862 D165 3.12761 -0.00002 -0.00076 -0.00008 -0.00085 3.12676 D166 -0.00337 -0.00003 -0.00029 -0.00050 -0.00079 -0.00416 D167 -0.01038 0.00001 0.00057 -0.00012 0.00046 -0.00992 D168 -3.13122 -0.00000 -0.00008 0.00014 0.00006 -3.13116 D169 3.12061 0.00002 0.00010 0.00030 0.00040 3.12101 D170 -0.00024 0.00001 -0.00055 0.00055 0.00000 -0.00024 D171 0.04231 -0.00000 0.00057 -0.00024 0.00034 0.04265 D172 -3.08583 -0.00000 0.00132 -0.00022 0.00109 -3.08474 D173 -3.11990 0.00001 0.00122 -0.00049 0.00073 -3.11917 D174 0.03515 0.00001 0.00196 -0.00048 0.00148 0.03663 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000054 0.000300 YES Maximum Displacement 0.135709 0.001800 NO RMS Displacement 0.022524 0.001200 NO Predicted change in Energy=-1.271529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.474325 -0.456117 -0.153202 2 8 0 0.698404 -1.061811 -1.187534 3 6 0 1.757136 -0.058179 -1.138700 4 6 0 1.197596 0.849231 -0.063016 5 6 0 1.034178 2.269485 -0.449527 6 8 0 1.088964 2.716869 -1.581854 7 8 0 0.759327 3.057366 0.630520 8 6 0 0.497083 4.446852 0.341095 9 6 0 0.243789 5.150246 1.661985 10 1 0 -0.626019 4.724892 2.173949 11 1 0 1.110926 5.061986 2.324720 12 1 0 0.051316 6.214631 1.487142 13 1 0 1.358525 4.868376 -0.186701 14 1 0 -0.365806 4.510801 -0.329672 15 1 0 1.690859 0.750295 0.903763 16 1 0 1.771263 0.458665 -2.102563 17 6 0 3.107772 -0.681470 -0.869479 18 6 0 3.251305 -1.873331 -0.151041 19 6 0 4.520730 -2.389333 0.117313 20 6 0 5.661794 -1.720054 -0.326936 21 6 0 5.526041 -0.530951 -1.047224 22 6 0 4.258053 -0.019104 -1.319466 23 1 0 4.154474 0.904195 -1.885500 24 1 0 6.408160 -0.005364 -1.403993 25 1 0 6.649190 -2.123826 -0.118964 26 1 0 4.616622 -3.319091 0.672567 27 1 0 2.366976 -2.403518 0.188565 28 6 0 -1.623612 0.822637 -0.819624 29 6 0 -1.699964 0.946302 -2.214306 30 6 0 -2.523488 1.911616 -2.791896 31 6 0 -3.284215 2.759634 -1.985304 32 6 0 -3.215578 2.638070 -0.596745 33 6 0 -2.385537 1.678078 -0.012813 34 1 0 -2.347264 1.592439 1.068277 35 1 0 -3.812618 3.287389 0.038570 36 1 0 -3.928282 3.509715 -2.436286 37 1 0 -2.569174 2.000210 -3.873822 38 1 0 -1.116675 0.285219 -2.849344 39 6 0 -1.574606 -1.956274 -0.565646 40 6 0 -1.092204 -3.135276 -1.157006 41 6 0 -1.944123 -4.214746 -1.409537 42 6 0 -3.296172 -4.139355 -1.077394 43 6 0 -3.792508 -2.974659 -0.488981 44 6 0 -2.939677 -1.900257 -0.237341 45 1 0 -3.351391 -1.003339 0.217412 46 1 0 -4.845238 -2.900050 -0.227820 47 1 0 -3.958392 -4.977881 -1.277484 48 1 0 -1.545912 -5.114618 -1.872086 49 1 0 -0.047082 -3.206133 -1.432094 50 6 0 -0.570812 -0.625039 1.701975 51 6 0 -0.768744 -1.879376 2.299251 52 6 0 -0.798734 -2.009587 3.689694 53 6 0 -0.661410 -0.886478 4.503541 54 6 0 -0.464959 0.367611 3.920209 55 6 0 -0.394565 0.495241 2.533945 56 1 0 -0.188408 1.469300 2.102787 57 1 0 -0.346999 1.248372 4.545945 58 1 0 -0.696865 -0.986555 5.585163 59 1 0 -0.938188 -2.992378 4.132033 60 1 0 -0.900098 -2.760572 1.682252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326996 0.1219614 0.0960348 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.3196957834 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.59D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 0.001064 0.002502 0.003453 Ang= 0.50 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34491164 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000891550 0.000238438 -0.000437990 2 8 -0.000313603 -0.000024641 0.000032997 3 6 0.000484816 0.000056248 -0.000196300 4 6 0.000689150 0.000109521 0.000426493 5 6 -0.000234420 -0.000037018 0.000120228 6 8 0.000021291 -0.000027805 -0.000056898 7 8 0.000120092 0.000027672 -0.000065023 8 6 -0.000131222 -0.000032682 -0.000003756 9 6 0.000081771 0.000022847 0.000035807 10 1 -0.000011857 -0.000012671 0.000045458 11 1 0.000005838 0.000009500 -0.000043893 12 1 -0.000015083 -0.000000700 0.000006791 13 1 -0.000028077 0.000044908 -0.000002431 14 1 0.000032510 -0.000032425 -0.000023411 15 1 0.000011344 -0.000058593 -0.000051798 16 1 0.000032899 0.000060923 -0.000021828 17 6 0.000081593 -0.000297345 0.000000636 18 6 0.000058088 0.000198121 -0.000003381 19 6 -0.000144403 -0.000052576 -0.000105970 20 6 0.000114769 -0.000125038 0.000014779 21 6 0.000026282 0.000154054 0.000069481 22 6 -0.000198341 -0.000001286 0.000017033 23 1 0.000006462 0.000029022 0.000011710 24 1 -0.000020144 -0.000000371 -0.000011475 25 1 -0.000015813 -0.000011548 -0.000009209 26 1 0.000015775 -0.000017383 -0.000009884 27 1 -0.000003751 0.000014825 0.000031985 28 6 0.000119378 -0.000084719 0.000099617 29 6 -0.000009988 0.000011835 0.000033112 30 6 0.000003156 0.000026966 0.000005563 31 6 0.000004057 0.000014021 -0.000014895 32 6 -0.000040052 0.000007639 -0.000009726 33 6 -0.000075324 -0.000030105 -0.000017618 34 1 0.000047695 -0.000034094 0.000011750 35 1 0.000013188 0.000000867 0.000026021 36 1 -0.000011615 0.000012315 0.000020433 37 1 0.000002376 0.000011752 -0.000014706 38 1 0.000035750 -0.000018406 -0.000058358 39 6 0.000137249 -0.000006908 0.000198948 40 6 -0.000025035 -0.000052836 -0.000019257 41 6 -0.000099406 -0.000045038 -0.000075880 42 6 0.000004468 0.000045622 0.000169085 43 6 0.000153113 -0.000073105 -0.000156470 44 6 -0.000263821 0.000051377 -0.000018391 45 1 0.000004145 -0.000005422 -0.000032567 46 1 0.000018541 0.000013854 0.000011046 47 1 0.000021131 0.000007264 -0.000018336 48 1 0.000049940 -0.000003144 -0.000001412 49 1 0.000059260 0.000027637 0.000010188 50 6 0.000229653 0.000052722 -0.000037084 51 6 -0.000043132 0.000015278 0.000002619 52 6 -0.000063170 -0.000065248 0.000078631 53 6 0.000132307 -0.000071830 -0.000041281 54 6 -0.000065348 0.000150270 -0.000020792 55 6 -0.000037936 -0.000142642 0.000088680 56 1 -0.000061081 -0.000007594 -0.000021493 57 1 -0.000010270 0.000003975 0.000020721 58 1 -0.000025690 -0.000031194 -0.000006521 59 1 0.000028705 -0.000005936 0.000005556 60 1 -0.000006664 -0.000009170 0.000012671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891550 RMS 0.000128410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638465 RMS 0.000057415 Search for a local minimum. Step number 22 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -1.90D-05 DEPred=-1.27D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0255D+00 3.4356D-01 Trust test= 1.49D+00 RLast= 1.15D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00081 0.00232 0.00306 0.00446 0.00583 Eigenvalues --- 0.00674 0.00863 0.01097 0.01500 0.01607 Eigenvalues --- 0.01788 0.01846 0.01960 0.02223 0.02421 Eigenvalues --- 0.02706 0.02721 0.02810 0.02825 0.02836 Eigenvalues --- 0.02838 0.02847 0.02849 0.02850 0.02851 Eigenvalues --- 0.02854 0.02855 0.02856 0.02856 0.02858 Eigenvalues --- 0.02858 0.02858 0.02859 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02862 0.02863 Eigenvalues --- 0.02865 0.02865 0.02872 0.02879 0.02900 Eigenvalues --- 0.02929 0.03165 0.03679 0.04293 0.04535 Eigenvalues --- 0.04928 0.05150 0.05475 0.05519 0.05553 Eigenvalues --- 0.05708 0.06345 0.06652 0.07846 0.08423 Eigenvalues --- 0.09619 0.11385 0.13234 0.13717 0.14541 Eigenvalues --- 0.15281 0.15809 0.15928 0.15992 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16002 0.16007 0.16017 0.16037 0.16047 Eigenvalues --- 0.16074 0.16105 0.16206 0.16373 0.18004 Eigenvalues --- 0.20505 0.21812 0.21926 0.21984 0.22001 Eigenvalues --- 0.22003 0.22007 0.22016 0.22043 0.22088 Eigenvalues --- 0.22212 0.22893 0.23247 0.23460 0.23540 Eigenvalues --- 0.23828 0.24198 0.24797 0.24978 0.25396 Eigenvalues --- 0.25774 0.26435 0.27415 0.27630 0.28974 Eigenvalues --- 0.29204 0.30201 0.31723 0.31818 0.31866 Eigenvalues --- 0.32096 0.32156 0.32194 0.32246 0.32344 Eigenvalues --- 0.32387 0.32553 0.33245 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33264 0.33270 0.33272 Eigenvalues --- 0.33285 0.33296 0.33310 0.33341 0.33404 Eigenvalues --- 0.33470 0.33629 0.33688 0.33935 0.34110 Eigenvalues --- 0.37474 0.39652 0.43377 0.50187 0.50445 Eigenvalues --- 0.50514 0.50560 0.50657 0.50696 0.51099 Eigenvalues --- 0.51236 0.52392 0.55750 0.56051 0.56121 Eigenvalues --- 0.56480 0.56595 0.56679 0.56706 0.56715 Eigenvalues --- 0.56754 0.56761 0.56794 0.56828 0.56834 Eigenvalues --- 0.56936 0.57161 0.59918 0.99784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.63355782D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.36791 -1.76618 0.40616 -0.15049 0.31831 RFO-DIIS coefs: -0.26849 0.06229 0.05264 -0.02214 Iteration 1 RMS(Cart)= 0.01829258 RMS(Int)= 0.00017321 Iteration 2 RMS(Cart)= 0.00028968 RMS(Int)= 0.00001353 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16889 -0.00001 -0.00037 -0.00094 -0.00132 3.16757 R2 4.01200 0.00064 -0.00150 0.00448 0.00295 4.01495 R3 3.48458 0.00003 -0.00078 -0.00009 -0.00087 3.48371 R4 3.60101 -0.00005 -0.00026 -0.00022 -0.00049 3.60052 R5 3.52500 -0.00013 0.00196 -0.00063 0.00133 3.52633 R6 2.75834 0.00035 0.00165 0.00036 0.00204 2.76037 R7 2.86190 -0.00017 0.00001 -0.00037 -0.00033 2.86157 R8 2.06695 -0.00006 -0.00024 -0.00003 -0.00027 2.06668 R9 2.85667 -0.00011 -0.00052 -0.00007 -0.00059 2.85608 R10 2.79859 -0.00006 0.00002 -0.00024 -0.00022 2.79837 R11 2.05950 -0.00003 -0.00004 -0.00000 -0.00005 2.05946 R12 2.30308 0.00000 -0.00014 0.00012 -0.00001 2.30307 R13 2.57918 0.00008 -0.00003 0.00042 0.00039 2.57957 R14 2.72750 -0.00004 0.00008 -0.00009 -0.00002 2.72749 R15 2.86820 -0.00001 0.00003 -0.00003 -0.00000 2.86820 R16 2.06865 -0.00004 0.00006 -0.00015 -0.00009 2.06856 R17 2.06888 0.00000 -0.00007 0.00018 0.00011 2.06898 R18 2.06975 -0.00002 0.00007 -0.00007 0.00000 2.06975 R19 2.06917 0.00001 -0.00010 0.00014 0.00004 2.06921 R20 2.07055 -0.00001 0.00002 -0.00002 -0.00001 2.07054 R21 2.64379 0.00011 0.00055 0.00015 0.00070 2.64449 R22 2.64856 -0.00010 -0.00033 -0.00011 -0.00044 2.64812 R23 2.63866 -0.00014 -0.00040 -0.00017 -0.00057 2.63809 R24 2.05143 -0.00001 0.00011 0.00012 0.00023 2.05166 R25 2.63705 0.00006 0.00035 0.00007 0.00042 2.63746 R26 2.05447 -0.00002 0.00000 -0.00001 -0.00001 2.05445 R27 2.63968 -0.00013 -0.00033 -0.00012 -0.00045 2.63922 R28 2.05384 -0.00002 0.00002 -0.00001 0.00001 2.05385 R29 2.63473 0.00007 0.00039 0.00004 0.00044 2.63517 R30 2.05421 -0.00002 -0.00001 -0.00000 -0.00001 2.05420 R31 2.05590 -0.00002 -0.00004 -0.00003 -0.00007 2.05583 R32 2.64984 -0.00003 0.00005 -0.00007 -0.00002 2.64982 R33 2.64781 0.00001 0.00009 -0.00011 -0.00003 2.64778 R34 2.63455 -0.00004 -0.00008 -0.00001 -0.00009 2.63446 R35 2.05323 -0.00006 -0.00006 0.00004 -0.00002 2.05320 R36 2.63780 -0.00002 0.00010 -0.00005 0.00005 2.63785 R37 2.05320 -0.00002 0.00002 0.00000 0.00002 2.05323 R38 2.63722 -0.00004 -0.00011 0.00003 -0.00009 2.63714 R39 2.05349 -0.00002 0.00001 -0.00001 0.00000 2.05349 R40 2.63990 -0.00003 0.00008 -0.00005 0.00003 2.63993 R41 2.05424 -0.00002 0.00001 -0.00001 0.00000 2.05424 R42 2.05064 -0.00003 -0.00007 0.00003 -0.00004 2.05060 R43 2.65401 -0.00007 -0.00022 0.00002 -0.00020 2.65381 R44 2.65528 0.00013 -0.00008 0.00018 0.00011 2.65538 R45 2.64210 -0.00000 0.00017 0.00002 0.00019 2.64229 R46 2.04665 0.00005 -0.00002 0.00005 0.00002 2.04667 R47 2.63482 -0.00007 0.00001 -0.00014 -0.00013 2.63469 R48 2.05476 -0.00002 0.00002 0.00000 0.00002 2.05478 R49 2.63825 0.00011 0.00003 0.00013 0.00016 2.63841 R50 2.05424 -0.00002 0.00002 -0.00001 0.00001 2.05425 R51 2.63546 -0.00016 0.00005 -0.00022 -0.00017 2.63529 R52 2.05452 -0.00002 -0.00000 0.00001 0.00001 2.05453 R53 2.05344 0.00003 -0.00016 0.00026 0.00011 2.05354 R54 2.65187 -0.00003 -0.00021 0.00011 -0.00010 2.65177 R55 2.65792 -0.00013 0.00014 -0.00009 0.00005 2.65796 R56 2.63966 -0.00009 0.00020 -0.00005 0.00015 2.63981 R57 2.04793 0.00001 0.00006 -0.00009 -0.00003 2.04790 R58 2.63383 0.00006 -0.00013 0.00005 -0.00008 2.63375 R59 2.05363 -0.00002 0.00002 -0.00001 0.00001 2.05364 R60 2.63995 -0.00011 0.00008 -0.00009 -0.00001 2.63994 R61 2.05379 -0.00002 0.00002 -0.00001 0.00000 2.05380 R62 2.63410 0.00005 0.00003 0.00000 0.00003 2.63413 R63 2.05381 -0.00002 0.00002 0.00000 0.00003 2.05384 R64 2.05032 -0.00003 -0.00014 0.00009 -0.00005 2.05027 A1 1.26353 -0.00009 0.00038 -0.00063 -0.00021 1.26332 A2 2.05267 -0.00004 -0.00400 0.00004 -0.00394 2.04873 A3 1.55674 -0.00005 -0.00047 0.00120 0.00079 1.55754 A4 2.23561 -0.00001 0.00310 -0.00069 0.00236 2.23797 A5 1.65068 0.00004 0.00098 -0.00061 0.00040 1.65108 A6 2.81748 -0.00014 -0.00040 0.00067 0.00020 2.81768 A7 1.62499 0.00003 0.00052 -0.00164 -0.00113 1.62386 A8 1.67885 0.00003 0.00098 -0.00025 0.00078 1.67962 A9 1.97143 0.00005 0.00139 -0.00002 0.00137 1.97279 A10 1.68515 0.00005 -0.00242 0.00178 -0.00071 1.68443 A11 1.81138 0.00007 -0.00028 0.00099 0.00068 1.81206 A12 1.73935 0.00003 -0.00077 0.00056 -0.00020 1.73915 A13 1.88051 -0.00002 0.00010 -0.00059 -0.00049 1.88003 A14 1.95036 -0.00007 -0.00098 -0.00096 -0.00195 1.94841 A15 1.92576 -0.00000 0.00005 0.00034 0.00039 1.92615 A16 2.03830 0.00008 0.00092 0.00056 0.00147 2.03977 A17 1.91796 -0.00002 0.00050 0.00002 0.00052 1.91847 A18 1.46298 -0.00001 0.00067 -0.00084 -0.00019 1.46279 A19 2.08479 -0.00006 -0.00006 -0.00179 -0.00185 2.08294 A20 1.91590 0.00002 0.00065 0.00021 0.00087 1.91677 A21 2.01529 0.00001 -0.00092 0.00055 -0.00035 2.01494 A22 1.99156 0.00002 -0.00092 0.00130 0.00039 1.99195 A23 1.94821 0.00000 0.00052 0.00034 0.00085 1.94906 A24 2.20132 0.00010 -0.00006 0.00022 0.00017 2.20148 A25 1.94905 -0.00005 0.00018 -0.00010 0.00008 1.94914 A26 2.13220 -0.00005 -0.00018 -0.00010 -0.00028 2.13192 A27 2.01932 -0.00002 -0.00017 0.00017 0.00000 2.01933 A28 1.87754 -0.00001 0.00007 -0.00010 -0.00003 1.87751 A29 1.90117 -0.00003 0.00011 -0.00027 -0.00015 1.90102 A30 1.89895 0.00005 -0.00040 0.00059 0.00018 1.89913 A31 1.95247 0.00000 0.00034 -0.00037 -0.00003 1.95244 A32 1.95476 -0.00001 -0.00019 0.00019 0.00000 1.95476 A33 1.87794 0.00000 0.00006 -0.00003 0.00003 1.87797 A34 1.93837 -0.00008 -0.00003 -0.00028 -0.00031 1.93806 A35 1.93609 0.00008 0.00001 0.00035 0.00036 1.93645 A36 1.91839 -0.00001 0.00007 -0.00007 -0.00000 1.91839 A37 1.89093 -0.00000 -0.00007 0.00001 -0.00006 1.89087 A38 1.88846 0.00003 -0.00000 -0.00004 -0.00004 1.88842 A39 1.89020 -0.00002 0.00002 0.00003 0.00005 1.89025 A40 2.13457 -0.00010 -0.00132 -0.00022 -0.00155 2.13302 A41 2.07287 0.00014 0.00155 0.00038 0.00193 2.07480 A42 2.07520 -0.00004 -0.00027 -0.00011 -0.00039 2.07481 A43 2.10225 0.00001 0.00023 0.00006 0.00029 2.10254 A44 2.08650 0.00002 0.00030 0.00017 0.00047 2.08697 A45 2.09438 -0.00003 -0.00053 -0.00024 -0.00076 2.09361 A46 2.10014 0.00001 -0.00013 -0.00001 -0.00014 2.10000 A47 2.08792 -0.00000 0.00017 -0.00001 0.00016 2.08807 A48 2.09513 -0.00000 -0.00004 0.00003 -0.00002 2.09511 A49 2.08629 0.00001 0.00007 0.00001 0.00008 2.08637 A50 2.09876 -0.00001 -0.00009 -0.00004 -0.00013 2.09863 A51 2.09811 0.00000 0.00002 0.00003 0.00006 2.09817 A52 2.09623 -0.00001 -0.00005 -0.00003 -0.00008 2.09615 A53 2.09666 0.00001 0.00001 0.00008 0.00009 2.09675 A54 2.09026 -0.00000 0.00004 -0.00005 -0.00001 2.09025 A55 2.10623 0.00003 0.00015 0.00008 0.00023 2.10646 A56 2.08286 0.00001 -0.00002 0.00012 0.00010 2.08296 A57 2.09409 -0.00003 -0.00013 -0.00020 -0.00033 2.09376 A58 2.04267 -0.00002 -0.00007 -0.00011 -0.00017 2.04250 A59 2.15820 0.00004 0.00003 0.00004 0.00008 2.15828 A60 2.08204 -0.00002 0.00004 0.00007 0.00011 2.08215 A61 2.10052 0.00000 -0.00010 -0.00004 -0.00014 2.10038 A62 2.09258 0.00001 -0.00021 -0.00001 -0.00022 2.09237 A63 2.09008 -0.00001 0.00031 0.00005 0.00036 2.09044 A64 2.09807 0.00001 0.00007 0.00000 0.00008 2.09815 A65 2.08730 -0.00000 0.00009 -0.00002 0.00007 2.08738 A66 2.09781 -0.00001 -0.00017 0.00002 -0.00015 2.09766 A67 2.08889 -0.00000 0.00005 -0.00001 0.00005 2.08893 A68 2.09734 -0.00001 -0.00009 -0.00003 -0.00012 2.09722 A69 2.09695 0.00001 0.00004 0.00004 0.00008 2.09703 A70 2.10016 -0.00001 -0.00008 -0.00001 -0.00009 2.10007 A71 2.09724 0.00001 -0.00002 0.00004 0.00002 2.09726 A72 2.08577 0.00000 0.00010 -0.00003 0.00007 2.08584 A73 2.09666 0.00002 0.00002 -0.00001 0.00001 2.09666 A74 2.10169 0.00001 -0.00002 -0.00003 -0.00005 2.10164 A75 2.08475 -0.00002 -0.00001 0.00005 0.00004 2.08479 A76 2.15758 -0.00006 -0.00062 0.00072 0.00010 2.15768 A77 2.07030 0.00007 0.00031 -0.00062 -0.00031 2.06999 A78 2.05504 -0.00001 0.00026 -0.00007 0.00019 2.05523 A79 2.11169 -0.00000 -0.00013 -0.00001 -0.00015 2.11155 A80 2.08671 -0.00003 -0.00004 -0.00002 -0.00006 2.08664 A81 2.08472 0.00004 0.00017 0.00004 0.00021 2.08494 A82 2.10144 0.00002 -0.00005 0.00004 -0.00001 2.10143 A83 2.08593 -0.00005 0.00009 -0.00011 -0.00002 2.08591 A84 2.09580 0.00004 -0.00004 0.00007 0.00003 2.09583 A85 2.08318 0.00000 0.00008 0.00001 0.00010 2.08327 A86 2.10038 0.00001 0.00001 0.00000 0.00002 2.10040 A87 2.09962 -0.00001 -0.00010 -0.00001 -0.00011 2.09951 A88 2.09594 -0.00002 -0.00006 -0.00002 -0.00008 2.09586 A89 2.09756 0.00002 -0.00014 0.00004 -0.00010 2.09746 A90 2.08968 0.00001 0.00019 -0.00002 0.00018 2.08986 A91 2.11907 0.00001 -0.00011 0.00006 -0.00005 2.11902 A92 2.09299 0.00000 -0.00012 -0.00002 -0.00013 2.09286 A93 2.07111 -0.00001 0.00022 -0.00005 0.00018 2.07129 A94 2.10777 -0.00012 -0.00001 0.00058 0.00056 2.10833 A95 2.10561 0.00002 0.00027 -0.00071 -0.00045 2.10516 A96 2.06901 0.00010 -0.00009 0.00007 -0.00003 2.06898 A97 2.10600 -0.00004 0.00010 -0.00012 -0.00002 2.10598 A98 2.09622 0.00001 0.00042 -0.00003 0.00038 2.09660 A99 2.08097 0.00003 -0.00052 0.00016 -0.00036 2.08060 A100 2.09903 -0.00001 0.00004 0.00002 0.00006 2.09909 A101 2.08544 0.00001 -0.00027 0.00012 -0.00015 2.08529 A102 2.09868 -0.00000 0.00022 -0.00013 0.00009 2.09877 A103 2.08680 0.00001 -0.00017 0.00009 -0.00008 2.08672 A104 2.09869 -0.00001 0.00019 -0.00009 0.00010 2.09879 A105 2.09765 -0.00000 -0.00002 -0.00001 -0.00002 2.09763 A106 2.09968 0.00000 0.00014 -0.00010 0.00004 2.09972 A107 2.09711 -0.00000 -0.00008 0.00002 -0.00006 2.09705 A108 2.08622 0.00000 -0.00006 0.00007 0.00002 2.08624 A109 2.10483 -0.00006 -0.00004 0.00004 0.00000 2.10484 A110 2.09881 0.00002 0.00033 -0.00022 0.00011 2.09892 A111 2.07945 0.00004 -0.00031 0.00019 -0.00012 2.07934 D1 -0.07197 0.00000 0.00006 0.00046 0.00050 -0.07147 D2 1.42729 0.00001 0.00286 -0.00062 0.00226 1.42955 D3 3.11270 0.00002 0.00354 -0.00027 0.00337 3.11607 D4 -1.46531 0.00004 0.00037 0.00289 0.00331 -1.46200 D5 0.06775 0.00001 -0.00001 -0.00043 -0.00042 0.06733 D6 2.08924 0.00001 -0.00068 -0.00055 -0.00122 2.08801 D7 -1.91203 -0.00002 0.00072 -0.00153 -0.00080 -1.91283 D8 -1.98371 0.00005 0.00453 -0.00071 0.00384 -1.97987 D9 0.03777 0.00006 0.00387 -0.00083 0.00304 0.04081 D10 2.31970 0.00003 0.00526 -0.00181 0.00346 2.32316 D11 0.20336 -0.00001 0.01124 -0.00247 0.00876 0.21213 D12 2.22485 -0.00001 0.01057 -0.00259 0.00797 2.23281 D13 -1.77642 -0.00004 0.01197 -0.00357 0.00839 -1.76803 D14 2.32135 0.00000 0.00297 -0.00045 0.00255 2.32389 D15 -1.94036 0.00000 0.00231 -0.00057 0.00175 -1.93861 D16 0.34156 -0.00002 0.00371 -0.00155 0.00217 0.34373 D17 0.29922 0.00002 0.00048 0.00144 0.00194 0.30116 D18 -2.81725 -0.00000 -0.00033 0.00139 0.00108 -2.81617 D19 1.56475 -0.00007 0.00180 0.00041 0.00223 1.56698 D20 -1.55172 -0.00009 0.00099 0.00035 0.00137 -1.55035 D21 -1.31237 0.00006 0.00099 0.00020 0.00114 -1.31123 D22 1.85435 0.00004 0.00019 0.00014 0.00028 1.85463 D23 -3.05459 -0.00001 0.00296 -0.00165 0.00133 -3.05326 D24 0.11213 -0.00003 0.00215 -0.00171 0.00047 0.11260 D25 0.30036 -0.00002 0.00575 -0.00163 0.00410 0.30446 D26 -2.86622 -0.00002 0.00344 -0.00051 0.00292 -2.86330 D27 0.17113 -0.00000 -0.00501 0.00034 -0.00464 0.16649 D28 -2.99545 0.00000 -0.00731 0.00147 -0.00582 -3.00127 D29 2.35444 -0.00007 0.00172 -0.00146 0.00025 2.35469 D30 -0.81215 -0.00006 -0.00058 -0.00034 -0.00093 -0.81307 D31 -1.93843 -0.00001 0.00289 -0.00123 0.00166 -1.93677 D32 1.17817 -0.00000 0.00059 -0.00010 0.00048 1.17866 D33 -1.14835 -0.00001 -0.00199 0.00075 -0.00125 -1.14961 D34 1.94972 0.00001 0.00202 -0.00091 0.00110 1.95082 D35 -2.36974 0.00008 -0.00230 0.00274 0.00049 -2.36926 D36 0.72833 0.00011 0.00171 0.00108 0.00284 0.73117 D37 2.23266 0.00003 -0.00373 0.00412 0.00040 2.23306 D38 -0.95245 0.00005 0.00028 0.00246 0.00275 -0.94970 D39 0.49456 -0.00004 -0.00395 0.00360 -0.00039 0.49416 D40 -2.69055 -0.00002 0.00006 0.00194 0.00196 -2.68860 D41 0.09762 0.00001 -0.00012 -0.00051 -0.00061 0.09701 D42 -1.91172 0.00001 0.00013 -0.00092 -0.00079 -1.91251 D43 2.26285 0.00009 0.00005 0.00003 0.00008 2.26293 D44 -0.07527 0.00000 0.00008 0.00051 0.00056 -0.07471 D45 -2.16529 0.00007 -0.00006 0.00284 0.00277 -2.16252 D46 1.82585 0.00003 0.00104 0.00043 0.00145 1.82730 D47 1.89920 -0.00001 -0.00017 0.00023 0.00006 1.89926 D48 -0.19082 0.00006 -0.00030 0.00256 0.00227 -0.18855 D49 -2.48287 0.00001 0.00080 0.00015 0.00095 -2.48192 D50 -2.17768 0.00002 0.00134 0.00103 0.00236 -2.17532 D51 2.01549 0.00009 0.00121 0.00336 0.00457 2.02006 D52 -0.27656 0.00005 0.00231 0.00094 0.00325 -0.27331 D53 -0.49146 -0.00010 -0.03566 -0.00184 -0.03750 -0.52896 D54 2.68612 -0.00011 -0.03428 -0.00302 -0.03730 2.64881 D55 1.49489 -0.00006 -0.03676 -0.00144 -0.03821 1.45668 D56 -1.61072 -0.00007 -0.03539 -0.00262 -0.03801 -1.64873 D57 -2.57813 -0.00002 -0.03548 -0.00050 -0.03598 -2.61411 D58 0.59945 -0.00002 -0.03411 -0.00168 -0.03578 0.56366 D59 -1.47364 0.00002 0.00389 0.00134 0.00525 -1.46839 D60 1.63063 0.00005 0.00228 0.00213 0.00442 1.63504 D61 0.22959 -0.00002 0.00415 -0.00038 0.00376 0.23334 D62 -2.94934 0.00001 0.00254 0.00040 0.00292 -2.94641 D63 2.54201 0.00004 0.00242 0.00242 0.00484 2.54685 D64 -0.63691 0.00006 0.00080 0.00321 0.00401 -0.63290 D65 -3.07400 -0.00002 0.00131 -0.00041 0.00090 -3.07310 D66 0.03197 0.00001 -0.00022 0.00035 0.00012 0.03209 D67 -3.12258 0.00002 0.00080 0.00139 0.00219 -3.12039 D68 -1.00297 0.00000 0.00131 0.00074 0.00205 -1.00093 D69 1.03953 0.00002 0.00122 0.00088 0.00210 1.04163 D70 -1.06400 -0.00004 0.00297 -0.00192 0.00104 -1.06295 D71 1.04003 -0.00004 0.00287 -0.00186 0.00101 1.04104 D72 3.12997 -0.00001 0.00294 -0.00165 0.00130 3.13127 D73 3.13195 0.00001 0.00258 -0.00131 0.00127 3.13322 D74 -1.04721 0.00001 0.00249 -0.00126 0.00123 -1.04598 D75 1.04273 0.00003 0.00256 -0.00104 0.00152 1.04425 D76 1.02187 0.00001 0.00240 -0.00115 0.00125 1.02312 D77 3.12590 0.00001 0.00231 -0.00109 0.00121 3.12711 D78 -1.06735 0.00003 0.00238 -0.00087 0.00150 -1.06585 D79 -3.10053 -0.00001 0.00102 -0.00077 0.00025 -3.10028 D80 0.05329 0.00000 0.00104 -0.00052 0.00052 0.05381 D81 0.00504 0.00001 -0.00032 0.00042 0.00010 0.00513 D82 -3.12434 0.00002 -0.00030 0.00067 0.00037 -3.12396 D83 3.09727 0.00000 -0.00136 0.00077 -0.00060 3.09668 D84 -0.04300 0.00000 -0.00083 0.00057 -0.00026 -0.04326 D85 -0.00958 -0.00001 -0.00001 -0.00037 -0.00038 -0.00996 D86 3.13334 -0.00000 0.00052 -0.00057 -0.00005 3.13329 D87 0.00169 -0.00000 0.00032 -0.00017 0.00015 0.00184 D88 -3.13638 -0.00000 0.00032 -0.00026 0.00006 -3.13632 D89 3.13100 -0.00001 0.00030 -0.00041 -0.00011 3.13089 D90 -0.00707 -0.00001 0.00030 -0.00051 -0.00021 -0.00727 D91 -0.00396 -0.00000 0.00002 -0.00015 -0.00013 -0.00409 D92 -3.13957 0.00000 0.00022 -0.00016 0.00006 -3.13951 D93 3.13409 -0.00000 0.00002 -0.00005 -0.00003 3.13406 D94 -0.00151 0.00000 0.00022 -0.00006 0.00015 -0.00136 D95 -0.00055 0.00000 -0.00035 0.00020 -0.00015 -0.00071 D96 -3.13402 0.00000 -0.00004 0.00017 0.00013 -3.13389 D97 3.13506 -0.00000 -0.00055 0.00021 -0.00034 3.13472 D98 0.00160 -0.00000 -0.00024 0.00018 -0.00006 0.00154 D99 0.00740 0.00000 0.00035 0.00006 0.00041 0.00781 D100 -3.13553 -0.00000 -0.00019 0.00026 0.00008 -3.13545 D101 3.14089 0.00000 0.00004 0.00009 0.00013 3.14102 D102 -0.00203 -0.00000 -0.00050 0.00029 -0.00021 -0.00224 D103 -3.11574 -0.00003 -0.00067 -0.00034 -0.00102 -3.11676 D104 0.02861 -0.00003 -0.00127 -0.00029 -0.00157 0.02704 D105 0.00187 -0.00001 0.00009 -0.00029 -0.00020 0.00168 D106 -3.13696 -0.00001 -0.00051 -0.00024 -0.00075 -3.13771 D107 3.12111 0.00004 0.00071 0.00029 0.00100 3.12211 D108 -0.03535 0.00005 0.00069 0.00036 0.00104 -0.03431 D109 0.00518 0.00002 -0.00011 0.00023 0.00012 0.00530 D110 3.13190 0.00003 -0.00013 0.00030 0.00017 3.13207 D111 -0.00518 0.00000 -0.00010 0.00017 0.00007 -0.00511 D112 3.13584 0.00000 0.00007 0.00003 0.00010 3.13594 D113 3.13366 0.00000 0.00050 0.00012 0.00062 3.13428 D114 -0.00850 0.00000 0.00067 -0.00002 0.00065 -0.00786 D115 0.00140 0.00001 0.00013 0.00000 0.00013 0.00153 D116 -3.13820 0.00000 0.00029 -0.00010 0.00019 -3.13801 D117 -3.13962 0.00001 -0.00004 0.00014 0.00010 -3.13952 D118 0.00396 0.00000 0.00012 0.00004 0.00016 0.00412 D119 0.00568 -0.00001 -0.00014 -0.00006 -0.00020 0.00548 D120 -3.13030 -0.00002 -0.00024 -0.00011 -0.00034 -3.13064 D121 -3.13790 -0.00000 -0.00030 0.00004 -0.00026 -3.13816 D122 0.00930 -0.00001 -0.00040 -0.00000 -0.00041 0.00890 D123 -0.00900 -0.00001 0.00013 -0.00006 0.00008 -0.00892 D124 -3.13586 -0.00002 0.00016 -0.00012 0.00003 -3.13583 D125 3.12702 0.00000 0.00023 -0.00001 0.00022 3.12724 D126 0.00016 -0.00001 0.00025 -0.00008 0.00017 0.00033 D127 3.11714 0.00001 -0.00252 0.00117 -0.00136 3.11579 D128 -0.03658 0.00002 -0.00279 0.00174 -0.00106 -0.03764 D129 0.00033 0.00001 -0.00025 0.00006 -0.00018 0.00015 D130 3.12980 0.00001 -0.00052 0.00063 0.00012 3.12991 D131 -3.11948 -0.00001 0.00227 -0.00114 0.00112 -3.11836 D132 0.02844 -0.00001 0.00256 -0.00110 0.00146 0.02990 D133 -0.00140 -0.00000 0.00007 -0.00006 0.00001 -0.00138 D134 -3.13666 -0.00001 0.00037 -0.00003 0.00035 -3.13632 D135 0.00056 -0.00001 0.00005 0.00005 0.00009 0.00065 D136 3.13729 -0.00000 0.00030 0.00002 0.00032 3.13761 D137 -3.12892 -0.00001 0.00032 -0.00052 -0.00020 -3.12912 D138 0.00782 -0.00000 0.00057 -0.00055 0.00002 0.00784 D139 -0.00041 0.00000 0.00032 -0.00016 0.00016 -0.00025 D140 3.13770 0.00001 0.00010 0.00015 0.00025 3.13796 D141 -3.13712 -0.00000 0.00007 -0.00013 -0.00006 -3.13718 D142 0.00100 0.00000 -0.00015 0.00018 0.00003 0.00103 D143 -0.00063 0.00000 -0.00049 0.00016 -0.00033 -0.00096 D144 3.13776 0.00001 -0.00052 0.00026 -0.00026 3.13750 D145 -3.13875 -0.00001 -0.00027 -0.00015 -0.00042 -3.13917 D146 -0.00036 -0.00000 -0.00030 -0.00005 -0.00035 -0.00071 D147 0.00157 -0.00000 0.00030 -0.00005 0.00025 0.00181 D148 3.13691 0.00000 -0.00000 -0.00008 -0.00009 3.13682 D149 -3.13684 -0.00001 0.00032 -0.00015 0.00018 -3.13666 D150 -0.00150 -0.00000 0.00003 -0.00018 -0.00016 -0.00165 D151 3.10631 0.00001 0.00343 -0.00114 0.00230 3.10860 D152 -0.03494 0.00001 0.00395 -0.00126 0.00269 -0.03225 D153 0.00734 -0.00001 -0.00050 0.00051 0.00000 0.00734 D154 -3.13391 -0.00001 0.00002 0.00038 0.00040 -3.13351 D155 -3.13998 -0.00000 -0.00379 0.00111 -0.00267 3.14053 D156 -0.01276 0.00002 -0.00434 0.00131 -0.00303 -0.01579 D157 -0.04096 0.00001 0.00014 -0.00049 -0.00036 -0.04132 D158 3.08627 0.00003 -0.00042 -0.00030 -0.00072 3.08555 D159 0.02489 0.00001 0.00077 -0.00027 0.00050 0.02539 D160 -3.12546 0.00001 0.00070 -0.00015 0.00056 -3.12490 D161 -3.11705 0.00000 0.00025 -0.00015 0.00011 -3.11694 D162 0.01579 0.00000 0.00019 -0.00003 0.00016 0.01596 D163 -0.02365 -0.00000 -0.00065 0.00000 -0.00064 -0.02429 D164 3.12862 -0.00002 -0.00104 0.00015 -0.00089 3.12772 D165 3.12676 -0.00000 -0.00058 -0.00012 -0.00070 3.12606 D166 -0.00416 -0.00002 -0.00098 0.00003 -0.00095 -0.00511 D167 -0.00992 0.00000 0.00028 0.00001 0.00029 -0.00963 D168 -3.13116 -0.00001 -0.00013 0.00032 0.00018 -3.13098 D169 3.12101 0.00002 0.00068 -0.00014 0.00054 3.12155 D170 -0.00024 0.00001 0.00027 0.00017 0.00043 0.00020 D171 0.04265 -0.00001 -0.00002 0.00024 0.00021 0.04286 D172 -3.08474 -0.00003 0.00052 0.00005 0.00057 -3.08417 D173 -3.11917 -0.00000 0.00039 -0.00007 0.00032 -3.11885 D174 0.03663 -0.00002 0.00093 -0.00025 0.00068 0.03731 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.123442 0.001800 NO RMS Displacement 0.018300 0.001200 NO Predicted change in Energy=-6.907517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.470546 -0.458026 -0.154289 2 8 0 0.707840 -1.053157 -1.187194 3 6 0 1.761206 -0.042551 -1.134124 4 6 0 1.193661 0.859238 -0.058156 5 6 0 1.019212 2.278247 -0.443971 6 8 0 1.067610 2.726324 -1.576309 7 8 0 0.740837 3.064096 0.636914 8 6 0 0.466850 4.451437 0.348125 9 6 0 0.214453 5.153483 1.669903 10 1 0 -0.649149 4.720932 2.186327 11 1 0 1.085511 5.073085 2.328519 12 1 0 0.011894 6.216051 1.495426 13 1 0 1.322744 4.879030 -0.183697 14 1 0 -0.399581 4.508814 -0.318751 15 1 0 1.685924 0.762795 0.909355 16 1 0 1.774111 0.475630 -2.097122 17 6 0 3.113577 -0.660877 -0.863913 18 6 0 3.261825 -1.830775 -0.110458 19 6 0 4.532199 -2.343429 0.158253 20 6 0 5.670337 -1.692699 -0.320423 21 6 0 5.530219 -0.526123 -1.075409 22 6 0 4.260639 -0.017884 -1.348181 23 1 0 4.153847 0.887811 -1.941341 24 1 0 6.409786 -0.015436 -1.459084 25 1 0 6.658670 -2.094001 -0.112104 26 1 0 4.631526 -3.255942 0.740827 27 1 0 2.380095 -2.347232 0.256359 28 6 0 -1.625367 0.811599 -0.827291 29 6 0 -1.698324 0.930840 -2.222531 30 6 0 -2.526911 1.888720 -2.805123 31 6 0 -3.295994 2.733604 -2.003132 32 6 0 -3.230550 2.616533 -0.614079 33 6 0 -2.395540 1.663948 -0.025080 34 1 0 -2.359738 1.581572 1.056327 35 1 0 -3.833797 3.263614 0.017646 36 1 0 -3.944081 3.477715 -2.458230 37 1 0 -2.570137 1.974095 -3.887422 38 1 0 -1.107966 0.272383 -2.853731 39 6 0 -1.558407 -1.966799 -0.567058 40 6 0 -1.065558 -3.143765 -1.153589 41 6 0 -1.908809 -4.230401 -1.405035 42 6 0 -3.262183 -4.164068 -1.076669 43 6 0 -3.768908 -3.001214 -0.493286 44 6 0 -2.924788 -1.919859 -0.242559 45 1 0 -3.344269 -1.024431 0.208149 46 1 0 -4.822930 -2.933750 -0.235397 47 1 0 -3.917586 -5.008193 -1.275677 48 1 0 -1.502623 -5.128766 -1.863584 49 1 0 -0.019131 -3.207530 -1.425481 50 6 0 -0.571161 -0.625963 1.701464 51 6 0 -0.761888 -1.880731 2.300055 52 6 0 -0.797549 -2.008662 3.690657 53 6 0 -0.673789 -0.883020 4.503108 54 6 0 -0.484424 0.371515 3.918403 55 6 0 -0.407937 0.497184 2.532267 56 1 0 -0.206867 1.472009 2.100506 57 1 0 -0.376859 1.254350 4.543112 58 1 0 -0.714489 -0.981273 5.584715 59 1 0 -0.930726 -2.991878 4.133997 60 1 0 -0.882845 -2.764334 1.684401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325767 0.1219209 0.0961074 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.2304237307 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.59D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.000811 0.001053 -0.003062 Ang= 0.38 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34492796 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000724785 0.000345792 -0.000393100 2 8 -0.000239093 0.000069019 0.000147898 3 6 0.000147909 0.000065400 -0.000227810 4 6 0.000699500 0.000021596 0.000412121 5 6 -0.000181580 -0.000037235 0.000074573 6 8 0.000018304 -0.000002884 -0.000030773 7 8 0.000089003 0.000020089 -0.000068964 8 6 -0.000098497 0.000006766 0.000041923 9 6 0.000045285 0.000017144 0.000011714 10 1 -0.000000761 -0.000007070 0.000016087 11 1 -0.000013188 -0.000006851 -0.000019380 12 1 -0.000007277 -0.000000217 0.000005351 13 1 -0.000013418 0.000013752 0.000004382 14 1 0.000039070 -0.000007262 -0.000016670 15 1 0.000013751 -0.000067942 -0.000088119 16 1 0.000057022 0.000047109 -0.000008199 17 6 0.000078415 -0.000207104 0.000062271 18 6 0.000042865 0.000158938 -0.000016859 19 6 -0.000106960 -0.000041511 -0.000086529 20 6 0.000092209 -0.000093258 0.000035038 21 6 0.000023244 0.000125944 0.000048118 22 6 -0.000156017 0.000000382 -0.000026671 23 1 -0.000001278 0.000021867 0.000008404 24 1 -0.000021890 -0.000001480 -0.000012519 25 1 -0.000012354 -0.000010538 -0.000014767 26 1 0.000015870 -0.000018620 -0.000007386 27 1 0.000008254 -0.000001821 0.000036132 28 6 0.000109104 -0.000061440 -0.000070141 29 6 0.000025393 0.000042242 0.000037968 30 6 -0.000005703 -0.000004576 -0.000007450 31 6 -0.000015034 -0.000004610 0.000020727 32 6 -0.000019699 0.000033144 -0.000018447 33 6 -0.000089127 -0.000053548 -0.000013992 34 1 0.000037241 -0.000028556 -0.000000656 35 1 0.000004604 0.000005363 0.000026939 36 1 0.000000300 0.000015888 0.000013899 37 1 0.000008419 0.000023590 -0.000010169 38 1 0.000009052 -0.000036307 -0.000066782 39 6 0.000124102 -0.000019396 0.000130346 40 6 -0.000053426 -0.000041641 -0.000000827 41 6 -0.000013454 -0.000029172 -0.000040426 42 6 -0.000016228 0.000027503 0.000103940 43 6 0.000094961 -0.000054050 -0.000099267 44 6 -0.000197231 0.000011742 -0.000025450 45 1 -0.000019032 0.000018614 -0.000010920 46 1 0.000029500 0.000016535 0.000006426 47 1 0.000022743 -0.000000430 -0.000010513 48 1 0.000051727 -0.000011827 -0.000005932 49 1 0.000078044 0.000041878 0.000024762 50 6 0.000191444 -0.000171604 -0.000093143 51 6 -0.000030927 0.000110848 0.000026054 52 6 -0.000073669 -0.000076615 0.000140342 53 6 0.000138240 -0.000080806 -0.000062668 54 6 -0.000057800 0.000143677 -0.000019627 55 6 -0.000022002 -0.000108253 0.000112514 56 1 -0.000060492 -0.000024588 -0.000018812 57 1 -0.000010693 0.000000188 0.000031732 58 1 -0.000017074 -0.000019222 0.000012473 59 1 0.000019345 -0.000013242 -0.000015159 60 1 -0.000036231 -0.000061335 0.000015994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724785 RMS 0.000112148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570460 RMS 0.000057595 Search for a local minimum. Step number 23 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -1.63D-05 DEPred=-6.91D-06 R= 2.36D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 5.0255D+00 2.8463D-01 Trust test= 2.36D+00 RLast= 9.49D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00072 0.00206 0.00303 0.00431 0.00567 Eigenvalues --- 0.00680 0.00773 0.01086 0.01487 0.01599 Eigenvalues --- 0.01779 0.01863 0.01955 0.02223 0.02412 Eigenvalues --- 0.02707 0.02790 0.02808 0.02833 0.02834 Eigenvalues --- 0.02838 0.02847 0.02849 0.02850 0.02851 Eigenvalues --- 0.02855 0.02855 0.02856 0.02857 0.02858 Eigenvalues --- 0.02858 0.02858 0.02860 0.02861 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02863 0.02863 Eigenvalues --- 0.02865 0.02866 0.02872 0.02880 0.02901 Eigenvalues --- 0.02923 0.03159 0.03717 0.03923 0.04404 Eigenvalues --- 0.04842 0.05093 0.05474 0.05517 0.05553 Eigenvalues --- 0.05679 0.06344 0.06702 0.07539 0.08450 Eigenvalues --- 0.09514 0.11385 0.13114 0.13716 0.14498 Eigenvalues --- 0.15361 0.15734 0.15968 0.15988 0.15993 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16007 0.16027 0.16034 0.16052 Eigenvalues --- 0.16073 0.16110 0.16169 0.16378 0.17205 Eigenvalues --- 0.20337 0.21868 0.21931 0.21992 0.22001 Eigenvalues --- 0.22002 0.22007 0.22020 0.22044 0.22094 Eigenvalues --- 0.22281 0.23208 0.23269 0.23461 0.23543 Eigenvalues --- 0.23869 0.24561 0.24681 0.24923 0.25212 Eigenvalues --- 0.26289 0.26608 0.27369 0.27791 0.28649 Eigenvalues --- 0.29003 0.30125 0.31696 0.31816 0.31862 Eigenvalues --- 0.32085 0.32159 0.32214 0.32250 0.32360 Eigenvalues --- 0.32455 0.32533 0.33245 0.33250 0.33255 Eigenvalues --- 0.33260 0.33262 0.33264 0.33270 0.33272 Eigenvalues --- 0.33285 0.33296 0.33310 0.33340 0.33403 Eigenvalues --- 0.33476 0.33628 0.33691 0.33817 0.34127 Eigenvalues --- 0.37069 0.40121 0.43396 0.50202 0.50445 Eigenvalues --- 0.50515 0.50559 0.50674 0.50691 0.51193 Eigenvalues --- 0.51282 0.52368 0.55609 0.55900 0.56115 Eigenvalues --- 0.56507 0.56595 0.56647 0.56695 0.56722 Eigenvalues --- 0.56753 0.56761 0.56791 0.56796 0.56829 Eigenvalues --- 0.56920 0.57159 0.58899 0.99788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.69890768D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98937 -0.23484 -1.57603 0.80469 0.25518 RFO-DIIS coefs: -0.20321 -0.10681 0.06007 0.02341 -0.01183 Iteration 1 RMS(Cart)= 0.01525311 RMS(Int)= 0.00009288 Iteration 2 RMS(Cart)= 0.00015401 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16757 0.00006 -0.00132 -0.00008 -0.00140 3.16617 R2 4.01495 0.00057 0.00753 0.00220 0.00973 4.02468 R3 3.48371 0.00010 -0.00042 0.00023 -0.00019 3.48352 R4 3.60052 -0.00009 -0.00108 -0.00017 -0.00125 3.59927 R5 3.52633 -0.00031 -0.00154 -0.00028 -0.00182 3.52451 R6 2.76037 0.00020 0.00264 -0.00031 0.00232 2.76269 R7 2.86157 -0.00011 -0.00159 0.00026 -0.00133 2.86024 R8 2.06668 -0.00004 -0.00019 0.00001 -0.00018 2.06649 R9 2.85608 -0.00005 -0.00038 0.00002 -0.00036 2.85572 R10 2.79837 -0.00007 -0.00104 -0.00019 -0.00123 2.79715 R11 2.05946 -0.00003 -0.00014 -0.00010 -0.00023 2.05922 R12 2.30307 -0.00001 0.00003 0.00008 0.00011 2.30318 R13 2.57957 0.00005 0.00046 0.00023 0.00069 2.58026 R14 2.72749 -0.00006 -0.00019 -0.00004 -0.00023 2.72726 R15 2.86820 -0.00000 0.00001 0.00004 0.00005 2.86824 R16 2.06856 -0.00001 -0.00007 0.00000 -0.00007 2.06849 R17 2.06898 -0.00002 0.00006 -0.00003 0.00002 2.06901 R18 2.06975 -0.00001 0.00005 -0.00003 0.00002 2.06977 R19 2.06921 -0.00001 -0.00007 0.00001 -0.00006 2.06916 R20 2.07054 -0.00001 -0.00002 0.00001 -0.00001 2.07053 R21 2.64449 0.00008 0.00063 0.00008 0.00071 2.64520 R22 2.64812 -0.00011 -0.00038 -0.00012 -0.00050 2.64762 R23 2.63809 -0.00011 -0.00060 0.00002 -0.00057 2.63752 R24 2.05166 -0.00002 0.00001 0.00007 0.00008 2.05174 R25 2.63746 0.00005 0.00025 0.00016 0.00041 2.63787 R26 2.05445 -0.00002 -0.00003 -0.00003 -0.00006 2.05439 R27 2.63922 -0.00011 -0.00054 0.00004 -0.00050 2.63872 R28 2.05385 -0.00002 -0.00002 -0.00002 -0.00004 2.05381 R29 2.63517 0.00005 0.00034 0.00009 0.00043 2.63559 R30 2.05420 -0.00002 -0.00005 -0.00001 -0.00007 2.05413 R31 2.05583 -0.00002 -0.00005 -0.00003 -0.00008 2.05575 R32 2.64982 -0.00003 -0.00017 0.00007 -0.00011 2.64971 R33 2.64778 0.00001 0.00001 -0.00002 -0.00000 2.64778 R34 2.63446 -0.00003 -0.00014 0.00005 -0.00009 2.63437 R35 2.05320 -0.00007 -0.00025 0.00005 -0.00020 2.05300 R36 2.63785 -0.00004 -0.00005 0.00004 -0.00001 2.63784 R37 2.05323 -0.00003 -0.00000 -0.00005 -0.00005 2.05318 R38 2.63714 -0.00001 -0.00020 0.00015 -0.00005 2.63709 R39 2.05349 -0.00002 -0.00003 -0.00001 -0.00004 2.05345 R40 2.63993 -0.00004 -0.00008 0.00004 -0.00004 2.63989 R41 2.05424 -0.00003 -0.00003 -0.00003 -0.00006 2.05418 R42 2.05060 -0.00002 -0.00005 0.00000 -0.00005 2.05056 R43 2.65381 -0.00005 -0.00056 0.00031 -0.00026 2.65356 R44 2.65538 0.00010 0.00039 0.00006 0.00045 2.65583 R45 2.64229 -0.00007 0.00009 0.00006 0.00015 2.64244 R46 2.04667 0.00008 0.00008 -0.00002 0.00006 2.04674 R47 2.63469 -0.00002 -0.00033 0.00003 -0.00030 2.63439 R48 2.05478 -0.00003 0.00002 -0.00007 -0.00005 2.05473 R49 2.63841 0.00009 0.00048 -0.00006 0.00042 2.63883 R50 2.05425 -0.00002 -0.00006 0.00001 -0.00005 2.05420 R51 2.63529 -0.00011 -0.00054 0.00009 -0.00046 2.63483 R52 2.05453 -0.00003 -0.00006 -0.00001 -0.00007 2.05446 R53 2.05354 -0.00000 0.00012 -0.00007 0.00005 2.05359 R54 2.65177 -0.00001 -0.00020 0.00022 0.00002 2.65179 R55 2.65796 -0.00015 -0.00048 0.00010 -0.00038 2.65758 R56 2.63981 -0.00013 -0.00021 0.00000 -0.00021 2.63961 R57 2.04790 0.00004 0.00013 0.00001 0.00014 2.04804 R58 2.63375 0.00009 0.00016 0.00010 0.00026 2.63402 R59 2.05364 -0.00002 -0.00004 -0.00001 -0.00005 2.05359 R60 2.63994 -0.00009 -0.00030 0.00009 -0.00020 2.63974 R61 2.05380 -0.00002 -0.00004 -0.00002 -0.00005 2.05374 R62 2.63413 0.00004 0.00018 0.00002 0.00020 2.63433 R63 2.05384 -0.00003 -0.00003 -0.00003 -0.00006 2.05378 R64 2.05027 -0.00002 -0.00004 0.00006 0.00002 2.05029 A1 1.26332 -0.00007 -0.00100 -0.00008 -0.00109 1.26223 A2 2.04873 0.00005 -0.00240 0.00131 -0.00108 2.04765 A3 1.55754 -0.00014 0.00072 -0.00011 0.00059 1.55813 A4 2.23797 -0.00003 0.00049 -0.00082 -0.00036 2.23761 A5 1.65108 0.00006 0.00005 -0.00012 -0.00005 1.65103 A6 2.81768 -0.00022 -0.00040 -0.00021 -0.00058 2.81711 A7 1.62386 0.00003 -0.00090 -0.00042 -0.00132 1.62253 A8 1.67962 0.00007 -0.00021 0.00074 0.00057 1.68020 A9 1.97279 -0.00003 0.00152 -0.00065 0.00087 1.97366 A10 1.68443 0.00008 0.00105 0.00018 0.00117 1.68561 A11 1.81206 0.00004 0.00147 0.00019 0.00165 1.81371 A12 1.73915 0.00009 0.00065 0.00073 0.00138 1.74052 A13 1.88003 -0.00001 -0.00084 -0.00018 -0.00101 1.87901 A14 1.94841 -0.00006 -0.00198 -0.00012 -0.00211 1.94630 A15 1.92615 -0.00001 0.00028 -0.00014 0.00015 1.92631 A16 2.03977 0.00002 0.00156 -0.00003 0.00154 2.04131 A17 1.91847 -0.00002 0.00013 -0.00021 -0.00009 1.91839 A18 1.46279 -0.00005 -0.00065 -0.00075 -0.00140 1.46138 A19 2.08294 -0.00001 -0.00349 -0.00015 -0.00365 2.07929 A20 1.91677 0.00003 0.00102 -0.00001 0.00103 1.91780 A21 2.01494 0.00004 0.00067 -0.00020 0.00047 2.01541 A22 1.99195 0.00003 0.00170 0.00063 0.00233 1.99428 A23 1.94906 -0.00003 0.00050 0.00029 0.00079 1.94986 A24 2.20148 0.00005 0.00070 -0.00016 0.00054 2.20202 A25 1.94914 -0.00002 -0.00049 0.00013 -0.00035 1.94878 A26 2.13192 -0.00003 -0.00025 0.00004 -0.00020 2.13172 A27 2.01933 -0.00006 -0.00030 0.00006 -0.00024 2.01909 A28 1.87751 -0.00001 -0.00000 0.00001 0.00000 1.87751 A29 1.90102 -0.00002 -0.00025 0.00021 -0.00004 1.90098 A30 1.89913 0.00004 0.00045 -0.00007 0.00038 1.89952 A31 1.95244 0.00000 0.00020 -0.00013 0.00007 1.95250 A32 1.95476 -0.00002 -0.00035 0.00004 -0.00032 1.95445 A33 1.87797 -0.00000 -0.00003 -0.00004 -0.00007 1.87790 A34 1.93806 -0.00003 -0.00075 0.00048 -0.00026 1.93780 A35 1.93645 0.00003 0.00069 -0.00039 0.00030 1.93675 A36 1.91839 -0.00001 -0.00003 0.00004 0.00002 1.91840 A37 1.89087 -0.00000 -0.00006 -0.00004 -0.00010 1.89077 A38 1.88842 0.00001 -0.00008 0.00003 -0.00006 1.88836 A39 1.89025 -0.00000 0.00024 -0.00013 0.00011 1.89036 A40 2.13302 -0.00004 -0.00104 0.00003 -0.00101 2.13202 A41 2.07480 0.00006 0.00164 -0.00014 0.00151 2.07630 A42 2.07481 -0.00003 -0.00057 0.00009 -0.00048 2.07433 A43 2.10254 0.00000 0.00032 -0.00005 0.00028 2.10282 A44 2.08697 0.00001 0.00030 0.00013 0.00042 2.08739 A45 2.09361 -0.00001 -0.00063 -0.00008 -0.00071 2.09290 A46 2.10000 0.00001 -0.00004 -0.00000 -0.00004 2.09995 A47 2.08807 -0.00000 0.00009 0.00001 0.00010 2.08817 A48 2.09511 -0.00001 -0.00006 -0.00000 -0.00006 2.09505 A49 2.08637 -0.00001 0.00001 -0.00003 -0.00002 2.08635 A50 2.09863 -0.00000 -0.00014 0.00003 -0.00011 2.09852 A51 2.09817 0.00001 0.00013 0.00000 0.00013 2.09830 A52 2.09615 -0.00001 -0.00009 0.00002 -0.00007 2.09608 A53 2.09675 0.00001 0.00013 0.00004 0.00017 2.09692 A54 2.09025 -0.00001 -0.00004 -0.00005 -0.00010 2.09015 A55 2.10646 0.00002 0.00036 -0.00003 0.00034 2.10680 A56 2.08296 -0.00000 0.00015 -0.00002 0.00013 2.08309 A57 2.09376 -0.00002 -0.00051 0.00004 -0.00047 2.09329 A58 2.04250 -0.00003 -0.00012 -0.00001 -0.00013 2.04237 A59 2.15828 0.00006 0.00017 -0.00000 0.00017 2.15846 A60 2.08215 -0.00003 -0.00000 0.00001 0.00000 2.08215 A61 2.10038 0.00001 -0.00017 0.00007 -0.00010 2.10028 A62 2.09237 0.00002 0.00001 0.00012 0.00013 2.09250 A63 2.09044 -0.00004 0.00016 -0.00019 -0.00003 2.09041 A64 2.09815 0.00001 0.00021 -0.00008 0.00013 2.09827 A65 2.08738 -0.00001 -0.00000 -0.00006 -0.00006 2.08732 A66 2.09766 0.00000 -0.00021 0.00014 -0.00007 2.09760 A67 2.08893 -0.00000 -0.00004 0.00002 -0.00002 2.08891 A68 2.09722 -0.00000 -0.00016 0.00005 -0.00011 2.09711 A69 2.09703 0.00001 0.00020 -0.00007 0.00013 2.09716 A70 2.10007 -0.00000 -0.00012 0.00001 -0.00011 2.09995 A71 2.09726 0.00001 0.00006 0.00005 0.00011 2.09737 A72 2.08584 -0.00000 0.00007 -0.00006 0.00001 2.08585 A73 2.09666 0.00002 0.00013 -0.00003 0.00010 2.09676 A74 2.10164 0.00001 0.00008 0.00001 0.00009 2.10173 A75 2.08479 -0.00003 -0.00020 0.00001 -0.00019 2.08460 A76 2.15768 -0.00022 -0.00014 -0.00008 -0.00022 2.15746 A77 2.06999 0.00021 -0.00003 0.00018 0.00015 2.07015 A78 2.05523 0.00001 0.00018 -0.00010 0.00009 2.05532 A79 2.11155 0.00000 -0.00021 0.00011 -0.00010 2.11145 A80 2.08664 -0.00004 -0.00058 0.00028 -0.00030 2.08635 A81 2.08494 0.00004 0.00079 -0.00039 0.00040 2.08534 A82 2.10143 0.00001 0.00017 -0.00010 0.00007 2.10150 A83 2.08591 -0.00005 -0.00055 0.00019 -0.00036 2.08555 A84 2.09583 0.00004 0.00039 -0.00009 0.00030 2.09613 A85 2.08327 0.00000 0.00002 0.00001 0.00004 2.08331 A86 2.10040 0.00001 0.00012 0.00000 0.00012 2.10052 A87 2.09951 -0.00001 -0.00014 -0.00002 -0.00016 2.09935 A88 2.09586 -0.00001 -0.00021 0.00016 -0.00005 2.09581 A89 2.09746 0.00002 0.00003 -0.00006 -0.00003 2.09743 A90 2.08986 -0.00001 0.00019 -0.00010 0.00009 2.08995 A91 2.11902 -0.00002 0.00006 -0.00009 -0.00003 2.11899 A92 2.09286 0.00003 -0.00016 0.00015 -0.00001 2.09285 A93 2.07129 -0.00001 0.00010 -0.00006 0.00004 2.07133 A94 2.10833 -0.00021 -0.00062 -0.00032 -0.00094 2.10739 A95 2.10516 0.00008 -0.00028 0.00043 0.00015 2.10531 A96 2.06898 0.00013 0.00096 -0.00016 0.00080 2.06978 A97 2.10598 -0.00005 -0.00051 0.00011 -0.00040 2.10559 A98 2.09660 -0.00002 0.00014 -0.00027 -0.00013 2.09647 A99 2.08060 0.00008 0.00037 0.00016 0.00053 2.08113 A100 2.09909 -0.00002 -0.00009 -0.00005 -0.00014 2.09896 A101 2.08529 0.00003 0.00015 0.00008 0.00023 2.08552 A102 2.09877 -0.00000 -0.00006 -0.00003 -0.00009 2.09868 A103 2.08672 0.00003 0.00023 0.00002 0.00025 2.08698 A104 2.09879 -0.00002 -0.00018 -0.00003 -0.00020 2.09858 A105 2.09763 -0.00000 -0.00005 0.00000 -0.00004 2.09758 A106 2.09972 -0.00000 0.00005 -0.00003 0.00003 2.09975 A107 2.09705 0.00001 -0.00005 0.00004 -0.00000 2.09704 A108 2.08624 -0.00001 -0.00000 -0.00002 -0.00002 2.08621 A109 2.10484 -0.00008 -0.00065 0.00011 -0.00054 2.10430 A110 2.09892 0.00002 0.00022 -0.00019 0.00002 2.09894 A111 2.07934 0.00006 0.00043 0.00009 0.00051 2.07985 D1 -0.07147 -0.00000 0.00289 0.00053 0.00341 -0.06806 D2 1.42955 0.00000 0.00322 -0.00012 0.00314 1.43270 D3 3.11607 0.00001 0.00324 0.00072 0.00404 3.12011 D4 -1.46200 0.00001 0.00515 0.00079 0.00597 -1.45603 D5 0.06733 0.00001 -0.00264 -0.00051 -0.00314 0.06419 D6 2.08801 0.00002 -0.00275 -0.00119 -0.00394 2.08407 D7 -1.91283 -0.00000 -0.00426 -0.00092 -0.00518 -1.91800 D8 -1.97987 -0.00003 -0.00018 -0.00193 -0.00211 -1.98198 D9 0.04081 -0.00002 -0.00029 -0.00261 -0.00290 0.03791 D10 2.32316 -0.00004 -0.00180 -0.00234 -0.00414 2.31902 D11 0.21213 -0.00003 -0.00136 -0.00002 -0.00139 0.21074 D12 2.23281 -0.00002 -0.00147 -0.00070 -0.00219 2.23063 D13 -1.76803 -0.00004 -0.00298 -0.00043 -0.00342 -1.77145 D14 2.32389 -0.00002 -0.00163 -0.00122 -0.00283 2.32106 D15 -1.93861 -0.00000 -0.00174 -0.00190 -0.00363 -1.94224 D16 0.34373 -0.00003 -0.00325 -0.00163 -0.00486 0.33887 D17 0.30116 -0.00002 -0.00168 -0.00096 -0.00264 0.29851 D18 -2.81617 -0.00004 -0.00435 -0.00067 -0.00503 -2.82120 D19 1.56698 -0.00008 -0.00262 -0.00122 -0.00381 1.56316 D20 -1.55035 -0.00010 -0.00530 -0.00093 -0.00620 -1.55655 D21 -1.31123 0.00010 -0.00205 -0.00139 -0.00347 -1.31470 D22 1.85463 0.00008 -0.00473 -0.00110 -0.00586 1.84877 D23 -3.05326 -0.00002 -0.00339 -0.00180 -0.00518 -3.05844 D24 0.11260 -0.00004 -0.00607 -0.00152 -0.00757 0.10503 D25 0.30446 -0.00005 -0.00734 0.00029 -0.00706 0.29740 D26 -2.86330 -0.00004 -0.00627 0.00034 -0.00596 -2.86925 D27 0.16649 -0.00001 -0.00854 -0.00017 -0.00869 0.15780 D28 -3.00127 -0.00000 -0.00747 -0.00013 -0.00758 -3.00885 D29 2.35469 -0.00001 -0.00968 0.00163 -0.00806 2.34663 D30 -0.81307 -0.00000 -0.00861 0.00167 -0.00695 -0.82002 D31 -1.93677 -0.00001 -0.00799 0.00112 -0.00687 -1.94364 D32 1.17866 -0.00000 -0.00693 0.00117 -0.00576 1.17290 D33 -1.14961 0.00003 0.00093 0.00070 0.00162 -1.14798 D34 1.95082 0.00002 0.00266 -0.00093 0.00172 1.95254 D35 -2.36926 0.00010 0.00304 0.00096 0.00403 -2.36522 D36 0.73117 0.00008 0.00477 -0.00066 0.00413 0.73530 D37 2.23306 0.00002 0.00322 0.00134 0.00458 2.23764 D38 -0.94970 0.00001 0.00495 -0.00029 0.00468 -0.94502 D39 0.49416 -0.00009 0.00272 0.00057 0.00326 0.49742 D40 -2.68860 -0.00010 0.00445 -0.00106 0.00335 -2.68524 D41 0.09701 0.00002 -0.00372 -0.00067 -0.00438 0.09263 D42 -1.91251 -0.00000 -0.00403 -0.00078 -0.00480 -1.91731 D43 2.26293 0.00006 -0.00242 -0.00033 -0.00275 2.26018 D44 -0.07471 -0.00001 0.00306 0.00056 0.00359 -0.07112 D45 -2.16252 0.00003 0.00717 0.00112 0.00828 -2.15424 D46 1.82730 0.00000 0.00396 0.00025 0.00420 1.83149 D47 1.89926 0.00002 0.00252 0.00066 0.00316 1.90242 D48 -0.18855 0.00005 0.00663 0.00122 0.00785 -0.18070 D49 -2.48192 0.00003 0.00342 0.00035 0.00377 -2.47815 D50 -2.17532 -0.00000 0.00426 0.00022 0.00447 -2.17085 D51 2.02006 0.00003 0.00837 0.00078 0.00916 2.02921 D52 -0.27331 0.00001 0.00516 -0.00009 0.00507 -0.26824 D53 -0.52896 -0.00009 -0.02529 -0.00113 -0.02640 -0.55536 D54 2.64881 -0.00009 -0.02647 -0.00057 -0.02703 2.62179 D55 1.45668 -0.00001 -0.02485 -0.00029 -0.02514 1.43154 D56 -1.64873 -0.00001 -0.02603 0.00027 -0.02577 -1.67450 D57 -2.61411 -0.00002 -0.02304 -0.00069 -0.02373 -2.63784 D58 0.56366 -0.00002 -0.02422 -0.00013 -0.02435 0.53931 D59 -1.46839 0.00002 0.00649 -0.00073 0.00577 -1.46262 D60 1.63504 0.00006 0.00557 -0.00040 0.00518 1.64022 D61 0.23334 -0.00003 0.00416 -0.00190 0.00226 0.23560 D62 -2.94641 0.00001 0.00324 -0.00156 0.00167 -2.94474 D63 2.54685 0.00001 0.00784 -0.00088 0.00697 2.55382 D64 -0.63290 0.00006 0.00692 -0.00054 0.00639 -0.62652 D65 -3.07310 -0.00004 0.00230 -0.00194 0.00036 -3.07274 D66 0.03209 -0.00000 0.00145 -0.00162 -0.00018 0.03192 D67 -3.12039 0.00001 0.00229 0.00011 0.00240 -3.11799 D68 -1.00093 0.00000 0.00238 0.00007 0.00245 -0.99847 D69 1.04163 0.00001 0.00246 0.00010 0.00256 1.04418 D70 -1.06295 -0.00002 0.00082 -0.00004 0.00078 -1.06218 D71 1.04104 -0.00002 0.00070 -0.00003 0.00067 1.04170 D72 3.13127 -0.00001 0.00141 -0.00041 0.00100 3.13227 D73 3.13322 0.00000 0.00101 -0.00022 0.00079 3.13400 D74 -1.04598 0.00000 0.00089 -0.00022 0.00068 -1.04530 D75 1.04425 0.00001 0.00161 -0.00059 0.00101 1.04526 D76 1.02312 0.00001 0.00116 -0.00010 0.00106 1.02418 D77 3.12711 0.00001 0.00104 -0.00009 0.00095 3.12806 D78 -1.06585 0.00002 0.00175 -0.00047 0.00129 -1.06456 D79 -3.10028 0.00000 -0.00066 0.00025 -0.00041 -3.10069 D80 0.05381 0.00001 0.00009 0.00025 0.00035 0.05416 D81 0.00513 0.00000 0.00057 -0.00032 0.00025 0.00539 D82 -3.12396 0.00001 0.00133 -0.00032 0.00101 -3.12295 D83 3.09668 -0.00001 0.00039 -0.00021 0.00019 3.09687 D84 -0.04326 -0.00000 0.00064 -0.00024 0.00040 -0.04285 D85 -0.00996 -0.00000 -0.00073 0.00033 -0.00040 -0.01036 D86 3.13329 -0.00000 -0.00048 0.00030 -0.00019 3.13311 D87 0.00184 -0.00000 -0.00008 0.00008 -0.00000 0.00184 D88 -3.13632 -0.00000 -0.00013 -0.00003 -0.00016 -3.13649 D89 3.13089 -0.00001 -0.00083 0.00008 -0.00075 3.13014 D90 -0.00727 -0.00001 -0.00089 -0.00003 -0.00092 -0.00819 D91 -0.00409 0.00000 -0.00027 0.00015 -0.00011 -0.00420 D92 -3.13951 0.00000 0.00021 -0.00028 -0.00007 -3.13958 D93 3.13406 0.00000 -0.00021 0.00026 0.00005 3.13411 D94 -0.00136 0.00000 0.00027 -0.00018 0.00009 -0.00127 D95 -0.00071 -0.00000 0.00011 -0.00013 -0.00003 -0.00073 D96 -3.13389 0.00000 0.00041 -0.00025 0.00016 -3.13373 D97 3.13472 -0.00000 -0.00037 0.00030 -0.00007 3.13465 D98 0.00154 0.00000 -0.00007 0.00018 0.00011 0.00165 D99 0.00781 0.00000 0.00040 -0.00011 0.00029 0.00810 D100 -3.13545 0.00000 0.00015 -0.00008 0.00008 -3.13537 D101 3.14102 -0.00000 0.00010 0.00001 0.00011 3.14113 D102 -0.00224 -0.00000 -0.00015 0.00004 -0.00011 -0.00234 D103 -3.11676 -0.00003 -0.00318 0.00046 -0.00272 -3.11948 D104 0.02704 -0.00002 -0.00350 0.00049 -0.00301 0.02403 D105 0.00168 -0.00001 -0.00063 0.00019 -0.00044 0.00124 D106 -3.13771 -0.00000 -0.00095 0.00022 -0.00073 -3.13844 D107 3.12211 0.00003 0.00298 -0.00027 0.00271 3.12482 D108 -0.03431 0.00004 0.00407 -0.00093 0.00313 -0.03118 D109 0.00530 0.00001 0.00025 0.00002 0.00027 0.00557 D110 3.13207 0.00002 0.00134 -0.00064 0.00070 3.13276 D111 -0.00511 -0.00000 0.00037 -0.00016 0.00021 -0.00490 D112 3.13594 0.00000 0.00016 -0.00014 0.00002 3.13596 D113 3.13428 -0.00001 0.00069 -0.00019 0.00050 3.13477 D114 -0.00786 -0.00001 0.00048 -0.00018 0.00031 -0.00755 D115 0.00153 0.00001 0.00028 -0.00008 0.00020 0.00173 D116 -3.13801 -0.00000 0.00006 0.00002 0.00007 -3.13794 D117 -3.13952 0.00001 0.00049 -0.00010 0.00039 -3.13913 D118 0.00412 -0.00000 0.00026 0.00000 0.00026 0.00439 D119 0.00548 -0.00000 -0.00067 0.00029 -0.00037 0.00511 D120 -3.13064 -0.00001 -0.00111 0.00045 -0.00065 -3.13130 D121 -3.13816 0.00000 -0.00044 0.00019 -0.00025 -3.13841 D122 0.00890 -0.00000 -0.00088 0.00036 -0.00053 0.00837 D123 -0.00892 -0.00000 0.00040 -0.00026 0.00014 -0.00878 D124 -3.13583 -0.00001 -0.00068 0.00039 -0.00029 -3.13611 D125 3.12724 0.00000 0.00084 -0.00042 0.00042 3.12765 D126 0.00033 -0.00001 -0.00024 0.00023 -0.00001 0.00032 D127 3.11579 0.00003 0.00128 0.00048 0.00176 3.11755 D128 -0.03764 0.00003 0.00160 0.00071 0.00230 -0.03533 D129 0.00015 0.00002 0.00023 0.00043 0.00066 0.00081 D130 3.12991 0.00002 0.00054 0.00066 0.00120 3.13112 D131 -3.11836 -0.00001 -0.00087 -0.00050 -0.00137 -3.11973 D132 0.02990 -0.00002 -0.00024 -0.00079 -0.00103 0.02887 D133 -0.00138 -0.00001 0.00012 -0.00046 -0.00033 -0.00172 D134 -3.13632 -0.00001 0.00075 -0.00074 0.00001 -3.13631 D135 0.00065 -0.00001 -0.00057 0.00000 -0.00057 0.00008 D136 3.13761 -0.00001 0.00012 -0.00028 -0.00016 3.13745 D137 -3.12912 -0.00001 -0.00088 -0.00023 -0.00111 -3.13023 D138 0.00784 -0.00001 -0.00018 -0.00052 -0.00070 0.00714 D139 -0.00025 -0.00000 0.00055 -0.00042 0.00014 -0.00011 D140 3.13796 0.00001 0.00089 -0.00034 0.00055 3.13851 D141 -3.13718 -0.00000 -0.00015 -0.00013 -0.00028 -3.13745 D142 0.00103 0.00000 0.00019 -0.00006 0.00013 0.00117 D143 -0.00096 0.00001 -0.00020 0.00039 0.00019 -0.00077 D144 3.13750 0.00001 -0.00005 0.00041 0.00036 3.13786 D145 -3.13917 0.00000 -0.00054 0.00031 -0.00022 -3.13940 D146 -0.00071 0.00000 -0.00039 0.00034 -0.00005 -0.00076 D147 0.00181 -0.00000 -0.00014 0.00005 -0.00009 0.00172 D148 3.13682 0.00000 -0.00076 0.00034 -0.00042 3.13640 D149 -3.13666 -0.00001 -0.00029 0.00003 -0.00026 -3.13692 D150 -0.00165 -0.00000 -0.00091 0.00031 -0.00060 -0.00225 D151 3.10860 -0.00003 0.00148 -0.00161 -0.00012 3.10848 D152 -0.03225 -0.00003 0.00138 -0.00182 -0.00043 -0.03268 D153 0.00734 -0.00001 -0.00017 -0.00003 -0.00021 0.00714 D154 -3.13351 -0.00002 -0.00027 -0.00024 -0.00052 -3.13402 D155 3.14053 0.00004 -0.00141 0.00157 0.00016 3.14069 D156 -0.01579 0.00005 -0.00144 0.00132 -0.00012 -0.01591 D157 -0.04132 0.00002 0.00023 -0.00002 0.00022 -0.04110 D158 3.08555 0.00003 0.00020 -0.00027 -0.00006 3.08549 D159 0.02539 -0.00000 0.00017 -0.00001 0.00016 0.02555 D160 -3.12490 -0.00000 0.00046 -0.00027 0.00019 -3.12471 D161 -3.11694 0.00001 0.00027 0.00020 0.00047 -3.11648 D162 0.01596 0.00001 0.00057 -0.00007 0.00050 0.01645 D163 -0.02429 0.00001 -0.00021 0.00010 -0.00010 -0.02440 D164 3.12772 -0.00000 -0.00106 0.00039 -0.00067 3.12705 D165 3.12606 0.00001 -0.00050 0.00037 -0.00014 3.12593 D166 -0.00511 -0.00000 -0.00135 0.00065 -0.00070 -0.00581 D167 -0.00963 -0.00000 0.00025 -0.00015 0.00010 -0.00953 D168 -3.13098 -0.00001 0.00006 0.00009 0.00015 -3.13083 D169 3.12155 0.00001 0.00111 -0.00044 0.00067 3.12222 D170 0.00020 0.00001 0.00091 -0.00020 0.00072 0.00091 D171 0.04286 -0.00001 -0.00029 0.00012 -0.00018 0.04269 D172 -3.08417 -0.00002 -0.00026 0.00036 0.00010 -3.08406 D173 -3.11885 -0.00001 -0.00010 -0.00012 -0.00022 -3.11907 D174 0.03731 -0.00002 -0.00007 0.00013 0.00006 0.03737 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.092245 0.001800 NO RMS Displacement 0.015260 0.001200 NO Predicted change in Energy=-5.095251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.461702 -0.465323 -0.153866 2 8 0 0.726779 -1.031498 -1.190270 3 6 0 1.762422 -0.001165 -1.133999 4 6 0 1.178873 0.889403 -0.058238 5 6 0 0.970010 2.302623 -0.445719 6 8 0 1.000969 2.749776 -1.579095 7 8 0 0.679996 3.084069 0.635756 8 6 0 0.372344 4.463987 0.345915 9 6 0 0.115073 5.163619 1.668060 10 1 0 -0.733773 4.712317 2.192861 11 1 0 0.993195 5.105404 2.319541 12 1 0 -0.113912 6.220646 1.492640 13 1 0 1.213890 4.909350 -0.194087 14 1 0 -0.500741 4.500447 -0.313736 15 1 0 1.672941 0.805378 0.909371 16 1 0 1.766866 0.517648 -2.096623 17 6 0 3.124257 -0.598333 -0.864795 18 6 0 3.292056 -1.750955 -0.088465 19 6 0 4.569829 -2.245004 0.178428 20 6 0 5.696783 -1.592903 -0.324842 21 6 0 5.537497 -0.444136 -1.102504 22 6 0 4.259956 0.045372 -1.373514 23 1 0 4.138620 0.937235 -1.984490 24 1 0 6.407915 0.067282 -1.505483 25 1 0 6.691060 -1.979840 -0.117750 26 1 0 4.684137 -3.143973 0.778975 27 1 0 2.419580 -2.269382 0.297336 28 6 0 -1.643803 0.781132 -0.822535 29 6 0 -1.718223 0.904386 -2.217292 30 6 0 -2.569759 1.843826 -2.796694 31 6 0 -3.360283 2.666140 -1.992103 32 6 0 -3.293065 2.545236 -0.603487 33 6 0 -2.435375 1.611057 -0.017651 34 1 0 -2.398260 1.525568 1.063447 35 1 0 -3.912227 3.174954 0.030327 36 1 0 -4.026176 3.395716 -2.444966 37 1 0 -2.613990 1.932666 -3.878646 38 1 0 -1.110927 0.263774 -2.850600 39 6 0 -1.517342 -1.995807 -0.567323 40 6 0 -1.001967 -3.157179 -1.165140 41 6 0 -1.822262 -4.260866 -1.418691 42 6 0 -3.174288 -4.227621 -1.080582 43 6 0 -3.703261 -3.080549 -0.485293 44 6 0 -2.882309 -1.982193 -0.232891 45 1 0 -3.318840 -1.099522 0.226760 46 1 0 -4.756599 -3.039070 -0.219400 47 1 0 -3.811767 -5.085066 -1.280720 48 1 0 -1.398715 -5.146456 -1.886227 49 1 0 0.044010 -3.195286 -1.443624 50 6 0 -0.552559 -0.637850 1.701004 51 6 0 -0.710220 -1.898272 2.297362 52 6 0 -0.738484 -2.029485 3.687718 53 6 0 -0.640486 -0.902301 4.501782 54 6 0 -0.484241 0.357565 3.919009 55 6 0 -0.415059 0.487748 2.532800 56 1 0 -0.239586 1.467878 2.101865 57 1 0 -0.396817 1.241604 4.545104 58 1 0 -0.676097 -1.003443 5.583274 59 1 0 -0.845625 -3.016382 4.129869 60 1 0 -0.811264 -2.783233 1.679939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1324921 0.1219918 0.0961342 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.2332834552 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.59D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999949 -0.000200 -0.000916 -0.010020 Ang= -1.15 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34494356 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000365723 0.000009458 -0.000124992 2 8 0.000078872 0.000090072 0.000077607 3 6 -0.000159285 -0.000020083 -0.000049069 4 6 0.000341666 0.000017446 0.000156963 5 6 -0.000045965 0.000014818 0.000002096 6 8 0.000008218 -0.000026283 -0.000011016 7 8 0.000018210 -0.000009731 -0.000016605 8 6 -0.000063812 0.000042559 0.000029354 9 6 -0.000001056 -0.000000318 -0.000005656 10 1 0.000005824 -0.000006041 0.000002722 11 1 -0.000002359 0.000001553 0.000002861 12 1 0.000004685 -0.000000194 0.000002795 13 1 0.000008654 -0.000006017 0.000000910 14 1 0.000015109 -0.000005746 -0.000000523 15 1 -0.000010249 -0.000023236 -0.000028834 16 1 0.000051017 0.000015726 -0.000007615 17 6 0.000019717 -0.000000515 0.000079025 18 6 0.000025053 0.000037277 -0.000023936 19 6 -0.000018738 -0.000013590 -0.000031411 20 6 0.000028960 -0.000024729 0.000015498 21 6 0.000002712 0.000045333 -0.000001665 22 6 -0.000047397 -0.000009569 -0.000028270 23 1 -0.000006631 -0.000001241 0.000000476 24 1 -0.000005717 -0.000002569 -0.000001137 25 1 -0.000002855 -0.000001813 -0.000005133 26 1 0.000003393 -0.000003877 0.000002412 27 1 0.000021791 -0.000000077 -0.000006857 28 6 0.000067964 0.000057957 -0.000124400 29 6 0.000023069 0.000020069 0.000022396 30 6 -0.000010009 -0.000013616 -0.000015222 31 6 -0.000018142 -0.000010472 0.000034614 32 6 0.000005607 0.000031904 0.000003594 33 6 -0.000057055 -0.000026716 -0.000010468 34 1 0.000015877 0.000000581 -0.000008806 35 1 -0.000003247 0.000003603 0.000008161 36 1 0.000007320 0.000005425 -0.000003278 37 1 0.000005100 0.000012160 0.000002472 38 1 -0.000002043 -0.000024462 -0.000019478 39 6 -0.000005658 0.000001312 -0.000020884 40 6 -0.000060756 -0.000012976 0.000039867 41 6 0.000074898 0.000006617 0.000008114 42 6 -0.000015109 -0.000007225 -0.000050054 43 6 -0.000033855 0.000008209 0.000036032 44 6 0.000012146 -0.000050871 0.000038874 45 1 -0.000006134 0.000020394 -0.000010269 46 1 0.000013421 0.000004997 -0.000005347 47 1 0.000005705 -0.000010902 0.000002557 48 1 0.000014639 -0.000005042 -0.000002676 49 1 0.000014460 0.000026622 0.000010080 50 6 0.000057903 -0.000199088 -0.000037960 51 6 0.000002818 0.000111157 0.000022754 52 6 -0.000003179 -0.000031340 0.000059605 53 6 0.000015373 -0.000021801 -0.000018544 54 6 -0.000003384 0.000006483 0.000010340 55 6 0.000006863 0.000039963 0.000013047 56 1 -0.000018723 -0.000018863 -0.000011232 57 1 -0.000005483 -0.000002980 0.000009696 58 1 0.000007466 0.000005747 0.000017344 59 1 -0.000002626 -0.000008073 -0.000018984 60 1 -0.000009320 -0.000037391 -0.000011947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365723 RMS 0.000052659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228452 RMS 0.000027392 Search for a local minimum. Step number 24 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -1.56D-05 DEPred=-5.10D-06 R= 3.06D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 5.0255D+00 2.2458D-01 Trust test= 3.06D+00 RLast= 7.49D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00045 0.00223 0.00303 0.00363 0.00574 Eigenvalues --- 0.00681 0.00720 0.01080 0.01481 0.01612 Eigenvalues --- 0.01771 0.01933 0.01984 0.02223 0.02404 Eigenvalues --- 0.02671 0.02726 0.02801 0.02822 0.02834 Eigenvalues --- 0.02839 0.02847 0.02849 0.02850 0.02850 Eigenvalues --- 0.02853 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02858 0.02859 0.02859 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02863 0.02863 Eigenvalues --- 0.02865 0.02865 0.02869 0.02880 0.02899 Eigenvalues --- 0.02919 0.03179 0.03416 0.03794 0.04445 Eigenvalues --- 0.04872 0.05093 0.05475 0.05516 0.05553 Eigenvalues --- 0.05692 0.06354 0.06912 0.07348 0.08462 Eigenvalues --- 0.09897 0.11383 0.12979 0.13704 0.14321 Eigenvalues --- 0.14906 0.15476 0.15924 0.15986 0.15993 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16015 0.16038 0.16051 Eigenvalues --- 0.16077 0.16131 0.16161 0.16410 0.16435 Eigenvalues --- 0.20412 0.21883 0.21916 0.21988 0.21998 Eigenvalues --- 0.22003 0.22008 0.22025 0.22046 0.22077 Eigenvalues --- 0.22239 0.22603 0.23254 0.23447 0.23475 Eigenvalues --- 0.23853 0.24121 0.24770 0.24852 0.25039 Eigenvalues --- 0.25883 0.26435 0.27356 0.27570 0.28993 Eigenvalues --- 0.29200 0.30194 0.31718 0.31820 0.31860 Eigenvalues --- 0.32093 0.32160 0.32197 0.32244 0.32347 Eigenvalues --- 0.32406 0.32545 0.33245 0.33250 0.33255 Eigenvalues --- 0.33260 0.33262 0.33264 0.33270 0.33272 Eigenvalues --- 0.33285 0.33296 0.33310 0.33341 0.33404 Eigenvalues --- 0.33483 0.33630 0.33691 0.33818 0.34102 Eigenvalues --- 0.36925 0.39449 0.43325 0.50160 0.50446 Eigenvalues --- 0.50517 0.50566 0.50658 0.50700 0.51025 Eigenvalues --- 0.51245 0.52326 0.55653 0.55872 0.56133 Eigenvalues --- 0.56512 0.56566 0.56690 0.56709 0.56742 Eigenvalues --- 0.56753 0.56761 0.56792 0.56807 0.56864 Eigenvalues --- 0.56961 0.57079 0.57855 0.99790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.55123195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74525 -0.13800 -0.41956 -0.38313 0.32016 RFO-DIIS coefs: 0.14171 -0.18674 -0.09952 0.04683 -0.02701 Iteration 1 RMS(Cart)= 0.02718015 RMS(Int)= 0.00041610 Iteration 2 RMS(Cart)= 0.00069350 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16617 0.00006 -0.00050 -0.00011 -0.00061 3.16556 R2 4.02468 0.00023 0.00418 0.00114 0.00533 4.03000 R3 3.48352 -0.00000 0.00044 -0.00043 0.00001 3.48353 R4 3.59927 -0.00001 -0.00046 0.00002 -0.00044 3.59883 R5 3.52451 -0.00014 -0.00116 0.00029 -0.00087 3.52364 R6 2.76269 -0.00003 0.00201 -0.00043 0.00158 2.76427 R7 2.86024 -0.00002 -0.00098 0.00023 -0.00075 2.85948 R8 2.06649 -0.00001 -0.00028 0.00001 -0.00026 2.06623 R9 2.85572 0.00002 -0.00065 0.00018 -0.00047 2.85525 R10 2.79715 -0.00003 -0.00039 -0.00011 -0.00049 2.79666 R11 2.05922 -0.00002 -0.00004 -0.00010 -0.00013 2.05909 R12 2.30318 0.00002 -0.00013 0.00009 -0.00004 2.30314 R13 2.58026 -0.00001 0.00039 0.00003 0.00042 2.58068 R14 2.72726 -0.00005 -0.00010 -0.00008 -0.00017 2.72708 R15 2.86824 0.00000 0.00001 0.00001 0.00002 2.86826 R16 2.06849 0.00001 -0.00008 0.00006 -0.00002 2.06847 R17 2.06901 -0.00001 0.00005 -0.00001 0.00003 2.06904 R18 2.06977 -0.00001 0.00005 -0.00005 -0.00000 2.06977 R19 2.06916 0.00000 -0.00007 0.00006 -0.00001 2.06914 R20 2.07053 0.00000 -0.00002 0.00002 0.00000 2.07053 R21 2.64520 -0.00000 0.00108 -0.00013 0.00094 2.64614 R22 2.64762 -0.00005 -0.00078 -0.00000 -0.00078 2.64684 R23 2.63752 -0.00002 -0.00095 0.00014 -0.00081 2.63671 R24 2.05174 -0.00002 0.00024 -0.00002 0.00022 2.05197 R25 2.63787 0.00001 0.00063 0.00001 0.00064 2.63851 R26 2.05439 -0.00000 -0.00005 0.00001 -0.00004 2.05436 R27 2.63872 -0.00003 -0.00077 0.00010 -0.00067 2.63805 R28 2.05381 -0.00001 -0.00002 0.00000 -0.00002 2.05379 R29 2.63559 0.00001 0.00066 -0.00003 0.00063 2.63623 R30 2.05413 -0.00000 -0.00006 0.00002 -0.00004 2.05409 R31 2.05575 -0.00000 -0.00008 0.00001 -0.00007 2.05568 R32 2.64971 0.00001 -0.00019 0.00014 -0.00005 2.64967 R33 2.64778 -0.00000 -0.00006 -0.00001 -0.00006 2.64771 R34 2.63437 -0.00001 -0.00007 0.00001 -0.00007 2.63430 R35 2.05300 -0.00002 -0.00017 0.00007 -0.00010 2.05290 R36 2.63784 -0.00002 -0.00006 0.00004 -0.00003 2.63781 R37 2.05318 -0.00001 -0.00001 -0.00001 -0.00002 2.05315 R38 2.63709 0.00001 -0.00010 0.00008 -0.00002 2.63707 R39 2.05345 -0.00000 -0.00003 0.00001 -0.00001 2.05343 R40 2.63989 -0.00003 -0.00003 0.00002 -0.00002 2.63988 R41 2.05418 -0.00001 -0.00003 -0.00000 -0.00003 2.05415 R42 2.05056 0.00001 -0.00006 0.00002 -0.00003 2.05052 R43 2.65356 0.00002 -0.00025 0.00018 -0.00007 2.65349 R44 2.65583 -0.00002 0.00028 -0.00017 0.00012 2.65595 R45 2.64244 -0.00007 -0.00004 0.00001 -0.00002 2.64242 R46 2.04674 0.00002 0.00011 -0.00002 0.00009 2.04683 R47 2.63439 0.00003 -0.00022 0.00013 -0.00009 2.63430 R48 2.05473 -0.00001 0.00001 -0.00003 -0.00002 2.05470 R49 2.63883 -0.00003 0.00035 -0.00021 0.00014 2.63897 R50 2.05420 -0.00001 -0.00005 0.00003 -0.00002 2.05418 R51 2.63483 0.00001 -0.00034 0.00018 -0.00015 2.63468 R52 2.05446 -0.00001 -0.00005 0.00003 -0.00002 2.05444 R53 2.05359 0.00000 0.00001 -0.00001 -0.00000 2.05359 R54 2.65179 0.00003 0.00009 0.00009 0.00018 2.65198 R55 2.65758 -0.00003 -0.00036 0.00020 -0.00015 2.65742 R56 2.63961 -0.00006 -0.00023 0.00008 -0.00015 2.63945 R57 2.04804 -0.00000 0.00006 -0.00005 0.00001 2.04806 R58 2.63402 0.00001 0.00022 -0.00008 0.00013 2.63415 R59 2.05359 -0.00001 -0.00003 0.00001 -0.00002 2.05357 R60 2.63974 -0.00001 -0.00033 0.00017 -0.00016 2.63958 R61 2.05374 -0.00001 -0.00003 0.00001 -0.00002 2.05373 R62 2.63433 -0.00002 0.00024 -0.00014 0.00011 2.63443 R63 2.05378 -0.00001 -0.00003 -0.00000 -0.00003 2.05375 R64 2.05029 0.00000 -0.00003 0.00005 0.00002 2.05031 A1 1.26223 -0.00005 -0.00059 -0.00017 -0.00079 1.26145 A2 2.04765 0.00010 -0.00151 0.00147 -0.00004 2.04761 A3 1.55813 -0.00005 -0.00079 0.00049 -0.00030 1.55783 A4 2.23761 -0.00005 0.00164 -0.00145 0.00018 2.23778 A5 1.65103 0.00005 0.00024 -0.00038 -0.00014 1.65089 A6 2.81711 -0.00010 -0.00143 0.00032 -0.00110 2.81600 A7 1.62253 -0.00002 0.00014 -0.00047 -0.00033 1.62220 A8 1.68020 0.00002 0.00022 0.00059 0.00079 1.68099 A9 1.97366 -0.00006 -0.00020 -0.00025 -0.00047 1.97320 A10 1.68561 0.00007 0.00103 -0.00005 0.00100 1.68660 A11 1.81371 0.00004 0.00083 0.00030 0.00112 1.81483 A12 1.74052 0.00005 0.00016 0.00023 0.00038 1.74090 A13 1.87901 -0.00001 -0.00013 -0.00005 -0.00017 1.87884 A14 1.94630 0.00002 -0.00215 0.00057 -0.00159 1.94471 A15 1.92631 0.00002 0.00015 0.00014 0.00027 1.92658 A16 2.04131 -0.00009 0.00195 -0.00095 0.00104 2.04234 A17 1.91839 0.00001 -0.00014 0.00013 -0.00002 1.91837 A18 1.46138 -0.00003 -0.00008 -0.00036 -0.00046 1.46093 A19 2.07929 -0.00002 -0.00250 0.00002 -0.00249 2.07681 A20 1.91780 0.00002 0.00147 -0.00031 0.00118 1.91898 A21 2.01541 0.00005 0.00020 0.00005 0.00021 2.01563 A22 1.99428 -0.00001 0.00145 -0.00024 0.00121 1.99549 A23 1.94986 -0.00001 -0.00031 0.00056 0.00023 1.95009 A24 2.20202 0.00004 0.00037 0.00009 0.00046 2.20248 A25 1.94878 -0.00004 -0.00040 0.00007 -0.00033 1.94846 A26 2.13172 -0.00001 0.00001 -0.00017 -0.00016 2.13156 A27 2.01909 -0.00003 -0.00021 -0.00001 -0.00023 2.01886 A28 1.87751 -0.00000 0.00001 0.00002 0.00002 1.87753 A29 1.90098 -0.00000 -0.00013 0.00007 -0.00006 1.90092 A30 1.89952 0.00001 0.00024 0.00003 0.00027 1.89979 A31 1.95250 -0.00001 0.00021 -0.00029 -0.00007 1.95243 A32 1.95445 0.00000 -0.00028 0.00019 -0.00009 1.95435 A33 1.87790 -0.00000 -0.00004 -0.00003 -0.00006 1.87784 A34 1.93780 0.00000 -0.00034 0.00026 -0.00008 1.93772 A35 1.93675 -0.00001 0.00034 -0.00025 0.00008 1.93683 A36 1.91840 -0.00000 -0.00004 0.00005 0.00001 1.91842 A37 1.89077 0.00000 -0.00007 0.00001 -0.00005 1.89072 A38 1.88836 0.00000 -0.00008 0.00006 -0.00002 1.88834 A39 1.89036 0.00000 0.00018 -0.00013 0.00006 1.89042 A40 2.13202 0.00002 -0.00203 0.00034 -0.00169 2.13032 A41 2.07630 -0.00003 0.00265 -0.00056 0.00208 2.07839 A42 2.07433 0.00001 -0.00063 0.00016 -0.00047 2.07386 A43 2.10282 -0.00001 0.00043 -0.00009 0.00034 2.10315 A44 2.08739 0.00000 0.00062 -0.00002 0.00059 2.08798 A45 2.09290 0.00001 -0.00106 0.00012 -0.00093 2.09197 A46 2.09995 0.00000 -0.00016 0.00002 -0.00014 2.09981 A47 2.08817 0.00000 0.00024 -0.00000 0.00023 2.08841 A48 2.09505 -0.00000 -0.00008 -0.00001 -0.00009 2.09496 A49 2.08635 -0.00001 0.00007 -0.00003 0.00004 2.08639 A50 2.09852 0.00000 -0.00025 0.00005 -0.00019 2.09833 A51 2.09830 0.00001 0.00017 -0.00002 0.00016 2.09846 A52 2.09608 -0.00000 -0.00012 0.00004 -0.00009 2.09599 A53 2.09692 0.00000 0.00021 -0.00002 0.00018 2.09711 A54 2.09015 -0.00000 -0.00009 -0.00001 -0.00010 2.09005 A55 2.10680 0.00000 0.00041 -0.00009 0.00033 2.10712 A56 2.08309 -0.00001 0.00013 -0.00009 0.00004 2.08313 A57 2.09329 0.00000 -0.00054 0.00017 -0.00037 2.09293 A58 2.04237 -0.00001 -0.00023 -0.00003 -0.00027 2.04210 A59 2.15846 0.00001 0.00035 -0.00003 0.00031 2.15877 A60 2.08215 -0.00001 -0.00008 0.00006 -0.00002 2.08213 A61 2.10028 0.00000 -0.00004 0.00002 -0.00001 2.10026 A62 2.09250 0.00002 -0.00003 0.00013 0.00010 2.09260 A63 2.09041 -0.00002 0.00007 -0.00015 -0.00009 2.09032 A64 2.09827 -0.00000 0.00012 -0.00007 0.00005 2.09832 A65 2.08732 -0.00001 0.00000 -0.00004 -0.00004 2.08728 A66 2.09760 0.00001 -0.00012 0.00011 -0.00001 2.09759 A67 2.08891 -0.00000 -0.00004 0.00002 -0.00003 2.08889 A68 2.09711 0.00001 -0.00011 0.00009 -0.00001 2.09710 A69 2.09716 -0.00001 0.00015 -0.00011 0.00004 2.09720 A70 2.09995 0.00001 -0.00012 0.00007 -0.00004 2.09991 A71 2.09737 -0.00000 0.00007 -0.00001 0.00007 2.09744 A72 2.08585 -0.00001 0.00004 -0.00007 -0.00002 2.08582 A73 2.09676 -0.00000 0.00016 -0.00011 0.00006 2.09682 A74 2.10173 0.00001 -0.00001 0.00006 0.00005 2.10178 A75 2.08460 -0.00001 -0.00015 0.00004 -0.00011 2.08450 A76 2.15746 -0.00007 -0.00115 0.00024 -0.00093 2.15653 A77 2.07015 0.00007 0.00107 -0.00029 0.00076 2.07090 A78 2.05532 0.00001 0.00009 0.00006 0.00014 2.05545 A79 2.11145 -0.00000 -0.00007 -0.00003 -0.00009 2.11135 A80 2.08635 0.00000 -0.00056 0.00041 -0.00016 2.08619 A81 2.08534 0.00000 0.00063 -0.00037 0.00025 2.08559 A82 2.10150 0.00001 0.00010 -0.00006 0.00004 2.10154 A83 2.08555 -0.00002 -0.00040 0.00020 -0.00020 2.08535 A84 2.09613 0.00001 0.00030 -0.00014 0.00016 2.09629 A85 2.08331 -0.00000 -0.00002 0.00004 0.00001 2.08332 A86 2.10052 0.00000 0.00007 -0.00000 0.00007 2.10058 A87 2.09935 0.00000 -0.00004 -0.00003 -0.00008 2.09928 A88 2.09581 0.00000 -0.00005 0.00006 0.00002 2.09583 A89 2.09743 0.00001 0.00001 -0.00002 -0.00001 2.09742 A90 2.08995 -0.00001 0.00003 -0.00004 -0.00001 2.08994 A91 2.11899 -0.00001 -0.00004 -0.00007 -0.00011 2.11888 A92 2.09285 0.00001 -0.00000 0.00004 0.00003 2.09288 A93 2.07133 -0.00001 0.00004 0.00004 0.00008 2.07141 A94 2.10739 -0.00006 -0.00021 -0.00012 -0.00033 2.10706 A95 2.10531 0.00004 -0.00034 0.00044 0.00011 2.10542 A96 2.06978 0.00002 0.00057 -0.00035 0.00022 2.06999 A97 2.10559 -0.00001 -0.00030 0.00019 -0.00012 2.10547 A98 2.09647 -0.00002 -0.00009 -0.00009 -0.00019 2.09629 A99 2.08113 0.00003 0.00040 -0.00010 0.00030 2.08143 A100 2.09896 -0.00000 -0.00007 0.00002 -0.00006 2.09890 A101 2.08552 0.00001 0.00023 -0.00005 0.00018 2.08569 A102 2.09868 -0.00001 -0.00016 0.00004 -0.00012 2.09856 A103 2.08698 0.00001 0.00018 -0.00008 0.00010 2.08708 A104 2.09858 -0.00001 -0.00021 0.00008 -0.00014 2.09845 A105 2.09758 0.00000 0.00004 -0.00001 0.00003 2.09762 A106 2.09975 -0.00000 0.00005 -0.00002 0.00003 2.09978 A107 2.09704 0.00000 -0.00001 0.00003 0.00002 2.09706 A108 2.08621 -0.00000 -0.00004 -0.00002 -0.00005 2.08616 A109 2.10430 -0.00001 -0.00041 0.00023 -0.00017 2.10412 A110 2.09894 -0.00000 0.00029 -0.00019 0.00011 2.09905 A111 2.07985 0.00001 0.00013 -0.00006 0.00007 2.07992 D1 -0.06806 -0.00002 0.00169 -0.00004 0.00164 -0.06642 D2 1.43270 -0.00002 0.00217 -0.00111 0.00106 1.43376 D3 3.12011 -0.00002 0.00193 -0.00012 0.00180 3.12191 D4 -1.45603 0.00003 0.00281 0.00007 0.00285 -1.45318 D5 0.06419 0.00002 -0.00153 0.00002 -0.00151 0.06267 D6 2.08407 0.00005 -0.00176 -0.00013 -0.00189 2.08219 D7 -1.91800 0.00003 -0.00309 0.00041 -0.00268 -1.92069 D8 -1.98198 -0.00008 0.00009 -0.00166 -0.00157 -1.98355 D9 0.03791 -0.00005 -0.00015 -0.00181 -0.00194 0.03597 D10 2.31902 -0.00006 -0.00148 -0.00127 -0.00274 2.31628 D11 0.21074 -0.00003 -0.00142 -0.00008 -0.00150 0.20924 D12 2.23063 0.00000 -0.00165 -0.00023 -0.00188 2.22875 D13 -1.77145 -0.00001 -0.00298 0.00030 -0.00267 -1.77412 D14 2.32106 -0.00002 0.00026 -0.00131 -0.00105 2.32001 D15 -1.94224 0.00001 0.00003 -0.00146 -0.00143 -1.94366 D16 0.33887 -0.00001 -0.00130 -0.00093 -0.00222 0.33665 D17 0.29851 0.00000 0.00159 -0.00077 0.00082 0.29933 D18 -2.82120 -0.00001 0.00073 -0.00062 0.00012 -2.82108 D19 1.56316 -0.00003 0.00114 -0.00127 -0.00014 1.56303 D20 -1.55655 -0.00004 0.00028 -0.00112 -0.00084 -1.55739 D21 -1.31470 0.00004 0.00257 -0.00182 0.00076 -1.31394 D22 1.84877 0.00003 0.00172 -0.00167 0.00006 1.84883 D23 -3.05844 -0.00004 0.00138 -0.00199 -0.00061 -3.05905 D24 0.10503 -0.00005 0.00053 -0.00184 -0.00132 0.10371 D25 0.29740 -0.00005 0.00759 0.00002 0.00761 0.30500 D26 -2.86925 -0.00003 0.00543 0.00031 0.00574 -2.86352 D27 0.15780 -0.00000 0.00750 0.00013 0.00763 0.16543 D28 -3.00885 0.00001 0.00534 0.00042 0.00576 -3.00309 D29 2.34663 0.00005 0.00597 0.00158 0.00756 2.35419 D30 -0.82002 0.00006 0.00381 0.00187 0.00569 -0.81433 D31 -1.94364 0.00000 0.00598 0.00142 0.00740 -1.93624 D32 1.17290 0.00002 0.00382 0.00171 0.00553 1.17842 D33 -1.14798 -0.00000 -0.00148 -0.00027 -0.00175 -1.14973 D34 1.95254 -0.00003 -0.00057 -0.00128 -0.00184 1.95070 D35 -2.36522 0.00007 -0.00040 -0.00000 -0.00042 -2.36564 D36 0.73530 0.00004 0.00050 -0.00101 -0.00051 0.73479 D37 2.23764 0.00002 -0.00072 0.00064 -0.00007 2.23757 D38 -0.94502 -0.00001 0.00019 -0.00036 -0.00017 -0.94519 D39 0.49742 -0.00002 -0.00137 0.00006 -0.00131 0.49611 D40 -2.68524 -0.00005 -0.00047 -0.00094 -0.00141 -2.68665 D41 0.09263 0.00003 -0.00214 0.00008 -0.00211 0.09052 D42 -1.91731 -0.00001 -0.00234 -0.00016 -0.00252 -1.91983 D43 2.26018 -0.00003 -0.00077 -0.00063 -0.00143 2.25875 D44 -0.07112 -0.00002 0.00179 -0.00003 0.00174 -0.06938 D45 -2.15424 0.00001 0.00460 0.00011 0.00471 -2.14953 D46 1.83149 -0.00001 0.00343 -0.00054 0.00288 1.83437 D47 1.90242 0.00000 0.00177 0.00007 0.00182 1.90424 D48 -0.18070 0.00003 0.00458 0.00021 0.00479 -0.17591 D49 -2.47815 0.00001 0.00341 -0.00044 0.00296 -2.47519 D50 -2.17085 -0.00003 0.00335 -0.00042 0.00292 -2.16793 D51 2.02921 -0.00000 0.00616 -0.00028 0.00589 2.03510 D52 -0.26824 -0.00002 0.00499 -0.00093 0.00406 -0.26418 D53 -0.55536 -0.00005 -0.05579 -0.00087 -0.05665 -0.61201 D54 2.62179 -0.00002 -0.05487 0.00078 -0.05408 2.56770 D55 1.43154 -0.00003 -0.05587 -0.00078 -0.05665 1.37489 D56 -1.67450 -0.00001 -0.05495 0.00088 -0.05408 -1.72858 D57 -2.63784 -0.00006 -0.05416 -0.00125 -0.05541 -2.69325 D58 0.53931 -0.00003 -0.05324 0.00040 -0.05285 0.48646 D59 -1.46262 0.00001 0.00635 -0.00066 0.00570 -1.45692 D60 1.64022 0.00002 0.00583 -0.00087 0.00496 1.64519 D61 0.23560 -0.00001 0.00497 -0.00108 0.00388 0.23948 D62 -2.94474 -0.00001 0.00444 -0.00129 0.00314 -2.94159 D63 2.55382 0.00001 0.00693 -0.00081 0.00612 2.55994 D64 -0.62652 0.00002 0.00641 -0.00103 0.00538 -0.62113 D65 -3.07274 -0.00002 0.00130 -0.00114 0.00016 -3.07258 D66 0.03192 -0.00001 0.00081 -0.00134 -0.00053 0.03139 D67 -3.11799 0.00001 0.00183 0.00017 0.00200 -3.11600 D68 -0.99847 -0.00000 0.00201 -0.00012 0.00189 -0.99659 D69 1.04418 0.00000 0.00203 -0.00010 0.00193 1.04612 D70 -1.06218 -0.00001 -0.00015 -0.00016 -0.00031 -1.06249 D71 1.04170 -0.00001 -0.00024 -0.00014 -0.00038 1.04133 D72 3.13227 -0.00001 0.00018 -0.00043 -0.00025 3.13202 D73 3.13400 -0.00000 -0.00012 -0.00010 -0.00021 3.13379 D74 -1.04530 -0.00000 -0.00020 -0.00008 -0.00028 -1.04558 D75 1.04526 -0.00000 0.00022 -0.00036 -0.00015 1.04512 D76 1.02418 0.00001 -0.00002 0.00000 -0.00001 1.02416 D77 3.12806 0.00001 -0.00010 0.00002 -0.00008 3.12798 D78 -1.06456 0.00000 0.00032 -0.00027 0.00005 -1.06451 D79 -3.10069 0.00002 0.00115 0.00086 0.00200 -3.09869 D80 0.05416 0.00001 0.00252 -0.00014 0.00237 0.05653 D81 0.00539 -0.00001 0.00029 -0.00080 -0.00052 0.00487 D82 -3.12295 -0.00002 0.00166 -0.00180 -0.00014 -3.12309 D83 3.09687 -0.00001 -0.00173 -0.00070 -0.00244 3.09443 D84 -0.04285 -0.00002 -0.00142 -0.00076 -0.00219 -0.04504 D85 -0.01036 0.00001 -0.00082 0.00090 0.00007 -0.01029 D86 3.13311 0.00001 -0.00051 0.00083 0.00033 3.13343 D87 0.00184 0.00000 0.00031 0.00017 0.00048 0.00232 D88 -3.13649 0.00000 0.00014 0.00006 0.00020 -3.13629 D89 3.13014 0.00001 -0.00105 0.00117 0.00012 3.13025 D90 -0.00819 0.00001 -0.00122 0.00106 -0.00017 -0.00836 D91 -0.00420 0.00000 -0.00039 0.00038 -0.00000 -0.00420 D92 -3.13958 -0.00000 -0.00008 -0.00006 -0.00013 -3.13972 D93 3.13411 0.00000 -0.00021 0.00050 0.00028 3.13439 D94 -0.00127 0.00000 0.00010 0.00006 0.00015 -0.00112 D95 -0.00073 -0.00000 -0.00015 -0.00029 -0.00044 -0.00117 D96 -3.13373 -0.00000 0.00053 -0.00042 0.00011 -3.13362 D97 3.13465 -0.00000 -0.00046 0.00015 -0.00031 3.13434 D98 0.00165 0.00000 0.00022 0.00002 0.00024 0.00189 D99 0.00810 -0.00000 0.00076 -0.00035 0.00040 0.00851 D100 -3.13537 0.00000 0.00044 -0.00029 0.00015 -3.13522 D101 3.14113 -0.00000 0.00009 -0.00022 -0.00014 3.14100 D102 -0.00234 -0.00000 -0.00023 -0.00016 -0.00039 -0.00273 D103 -3.11948 -0.00001 -0.00094 0.00011 -0.00083 -3.12031 D104 0.02403 -0.00001 -0.00078 -0.00020 -0.00098 0.02306 D105 0.00124 -0.00000 -0.00012 -0.00003 -0.00015 0.00108 D106 -3.13844 0.00000 0.00004 -0.00034 -0.00030 -3.13874 D107 3.12482 0.00001 0.00095 -0.00007 0.00088 3.12570 D108 -0.03118 0.00002 0.00133 -0.00036 0.00098 -0.03020 D109 0.00557 -0.00000 0.00008 0.00009 0.00017 0.00574 D110 3.13276 0.00000 0.00046 -0.00020 0.00026 3.13303 D111 -0.00490 0.00000 0.00003 -0.00004 -0.00001 -0.00491 D112 3.13596 -0.00000 -0.00003 -0.00008 -0.00011 3.13585 D113 3.13477 -0.00000 -0.00013 0.00027 0.00014 3.13491 D114 -0.00755 -0.00000 -0.00019 0.00023 0.00004 -0.00751 D115 0.00173 0.00000 0.00010 0.00006 0.00016 0.00189 D116 -3.13794 -0.00000 -0.00000 0.00003 0.00003 -3.13791 D117 -3.13913 0.00000 0.00016 0.00010 0.00026 -3.13887 D118 0.00439 -0.00000 0.00006 0.00007 0.00013 0.00451 D119 0.00511 -0.00000 -0.00014 -0.00001 -0.00015 0.00496 D120 -3.13130 -0.00000 -0.00038 0.00019 -0.00019 -3.13149 D121 -3.13841 0.00000 -0.00004 0.00003 -0.00001 -3.13843 D122 0.00837 0.00000 -0.00028 0.00022 -0.00005 0.00832 D123 -0.00878 0.00000 0.00005 -0.00007 -0.00001 -0.00880 D124 -3.13611 -0.00000 -0.00033 0.00022 -0.00011 -3.13623 D125 3.12765 0.00000 0.00028 -0.00026 0.00003 3.12768 D126 0.00032 -0.00000 -0.00010 0.00003 -0.00007 0.00025 D127 3.11755 0.00002 -0.00122 0.00014 -0.00106 3.11649 D128 -0.03533 0.00002 -0.00100 0.00035 -0.00064 -0.03597 D129 0.00081 0.00000 0.00094 -0.00015 0.00079 0.00160 D130 3.13112 0.00001 0.00115 0.00006 0.00121 3.13233 D131 -3.11973 -0.00001 0.00139 -0.00029 0.00113 -3.11860 D132 0.02887 -0.00002 0.00226 -0.00095 0.00134 0.03020 D133 -0.00172 -0.00000 -0.00064 -0.00001 -0.00065 -0.00237 D134 -3.13631 -0.00001 0.00024 -0.00067 -0.00044 -3.13675 D135 0.00008 0.00000 -0.00075 0.00035 -0.00039 -0.00031 D136 3.13745 -0.00000 -0.00038 0.00002 -0.00036 3.13708 D137 -3.13023 -0.00000 -0.00095 0.00014 -0.00081 -3.13104 D138 0.00714 -0.00001 -0.00059 -0.00020 -0.00078 0.00636 D139 -0.00011 -0.00000 0.00021 -0.00038 -0.00017 -0.00029 D140 3.13851 -0.00001 0.00069 -0.00064 0.00006 3.13856 D141 -3.13745 -0.00000 -0.00015 -0.00005 -0.00020 -3.13765 D142 0.00117 -0.00000 0.00033 -0.00030 0.00003 0.00119 D143 -0.00077 0.00001 0.00009 0.00022 0.00031 -0.00046 D144 3.13786 0.00001 0.00023 0.00017 0.00040 3.13826 D145 -3.13940 0.00001 -0.00039 0.00047 0.00008 -3.13931 D146 -0.00076 0.00001 -0.00025 0.00042 0.00017 -0.00059 D147 0.00172 -0.00000 0.00013 -0.00003 0.00011 0.00183 D148 3.13640 0.00001 -0.00073 0.00063 -0.00010 3.13630 D149 -3.13692 -0.00000 -0.00001 0.00003 0.00002 -3.13690 D150 -0.00225 0.00000 -0.00087 0.00068 -0.00019 -0.00244 D151 3.10848 -0.00003 0.00059 -0.00093 -0.00033 3.10815 D152 -0.03268 -0.00004 0.00021 -0.00092 -0.00071 -0.03338 D153 0.00714 -0.00001 -0.00026 0.00004 -0.00023 0.00691 D154 -3.13402 -0.00001 -0.00064 0.00004 -0.00061 -3.13463 D155 3.14069 0.00004 -0.00040 0.00076 0.00036 3.14105 D156 -0.01591 0.00004 0.00069 -0.00013 0.00056 -0.01535 D157 -0.04110 0.00001 0.00046 -0.00021 0.00025 -0.04085 D158 3.08549 0.00001 0.00155 -0.00111 0.00045 3.08594 D159 0.02555 -0.00000 -0.00012 0.00011 -0.00001 0.02553 D160 -3.12471 -0.00001 -0.00001 -0.00013 -0.00015 -3.12486 D161 -3.11648 0.00000 0.00026 0.00010 0.00036 -3.11612 D162 0.01645 -0.00000 0.00037 -0.00014 0.00023 0.01668 D163 -0.02440 0.00001 0.00032 -0.00008 0.00024 -0.02415 D164 3.12705 0.00001 -0.00049 0.00044 -0.00005 3.12700 D165 3.12593 0.00001 0.00021 0.00016 0.00037 3.12630 D166 -0.00581 0.00001 -0.00060 0.00068 0.00008 -0.00573 D167 -0.00953 -0.00001 -0.00014 -0.00009 -0.00022 -0.00975 D168 -3.13083 -0.00000 -0.00016 0.00015 -0.00001 -3.13084 D169 3.12222 -0.00001 0.00068 -0.00061 0.00007 3.12228 D170 0.00091 -0.00000 0.00066 -0.00037 0.00028 0.00119 D171 0.04269 -0.00000 -0.00027 0.00024 -0.00003 0.04266 D172 -3.08406 -0.00000 -0.00136 0.00113 -0.00022 -3.08429 D173 -3.11907 -0.00001 -0.00025 0.00001 -0.00024 -3.11931 D174 0.03737 -0.00000 -0.00134 0.00090 -0.00044 0.03693 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.174420 0.001800 NO RMS Displacement 0.027236 0.001200 NO Predicted change in Energy=-7.641961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.455418 -0.470921 -0.154516 2 8 0 0.741003 -1.015759 -1.192702 3 6 0 1.762789 0.029350 -1.133926 4 6 0 1.166577 0.910271 -0.057727 5 6 0 0.932928 2.319341 -0.445172 6 8 0 0.950057 2.766326 -1.578887 7 8 0 0.635781 3.096691 0.637599 8 6 0 0.304140 4.471076 0.348390 9 6 0 0.045104 5.168216 1.671520 10 1 0 -0.792916 4.704262 2.202647 11 1 0 0.928454 5.124549 2.317032 12 1 0 -0.201695 6.221298 1.496526 13 1 0 1.134703 4.929086 -0.197975 14 1 0 -0.574030 4.493087 -0.305153 15 1 0 1.661969 0.834720 0.909824 16 1 0 1.761058 0.549148 -2.095869 17 6 0 3.131504 -0.551482 -0.865270 18 6 0 3.316830 -1.664903 -0.036578 19 6 0 4.600052 -2.143508 0.230074 20 6 0 5.716169 -1.514713 -0.325248 21 6 0 5.539808 -0.405502 -1.154313 22 6 0 4.255916 0.068114 -1.425275 23 1 0 4.121451 0.929043 -2.076483 24 1 0 6.401243 0.087133 -1.597893 25 1 0 6.714966 -1.889733 -0.118028 26 1 0 4.727765 -3.011965 0.871401 27 1 0 2.453347 -2.165898 0.390598 28 6 0 -1.656895 0.758905 -0.819439 29 6 0 -1.734212 0.883716 -2.213876 30 6 0 -2.601013 1.810568 -2.790826 31 6 0 -3.404040 2.618564 -1.984139 32 6 0 -3.333840 2.496136 -0.595814 33 6 0 -2.460930 1.574614 -0.012437 34 1 0 -2.421602 1.487818 1.068460 35 1 0 -3.962391 3.114714 0.039699 36 1 0 -4.081799 3.338274 -2.435164 37 1 0 -2.647293 1.900884 -3.872558 38 1 0 -1.117165 0.254313 -2.848904 39 6 0 -1.486300 -2.017103 -0.570943 40 6 0 -0.949618 -3.171381 -1.163643 41 6 0 -1.751183 -4.288321 -1.418988 42 6 0 -3.105130 -4.275832 -1.087419 43 6 0 -3.655007 -3.136200 -0.496626 44 6 0 -2.852843 -2.024532 -0.242547 45 1 0 -3.305403 -1.148035 0.213400 46 1 0 -4.710046 -3.111044 -0.235514 47 1 0 -3.728054 -5.143584 -1.288892 48 1 0 -1.311302 -5.167877 -1.882787 49 1 0 0.098403 -3.193525 -1.436296 50 6 0 -0.541798 -0.647355 1.699739 51 6 0 -0.680181 -1.911100 2.294074 52 6 0 -0.704711 -2.045014 3.684162 53 6 0 -0.622192 -0.917765 4.499970 54 6 0 -0.485498 0.345204 3.919203 55 6 0 -0.420040 0.478809 2.533083 56 1 0 -0.259958 1.462200 2.103561 57 1 0 -0.410252 1.229359 4.546684 58 1 0 -0.654967 -1.021295 5.581316 59 1 0 -0.796910 -3.034011 4.124961 60 1 0 -0.769352 -2.796205 1.675021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1324118 0.1219827 0.0961929 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.2460220794 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.59D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000069 -0.000363 -0.007335 Ang= 0.84 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34495509 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000214702 -0.000287914 0.000045019 2 8 0.000101357 0.000136761 0.000018890 3 6 -0.000195545 -0.000040433 0.000032222 4 6 0.000212911 -0.000039310 0.000014551 5 6 -0.000005291 0.000081278 -0.000044446 6 8 -0.000005223 -0.000037448 0.000026672 7 8 -0.000008208 -0.000024090 -0.000005214 8 6 -0.000018048 0.000054472 0.000023042 9 6 -0.000024980 -0.000007751 -0.000015776 10 1 0.000006321 0.000000242 -0.000008347 11 1 0.000001689 -0.000000184 0.000012104 12 1 0.000007507 0.000000407 0.000000057 13 1 0.000013119 -0.000016422 -0.000001023 14 1 0.000000890 0.000002625 0.000006870 15 1 -0.000033773 0.000005666 0.000008096 16 1 0.000007320 -0.000012398 0.000017122 17 6 0.000074858 0.000122151 -0.000067802 18 6 -0.000034734 -0.000086193 0.000056134 19 6 0.000002575 0.000019634 0.000014436 20 6 -0.000006982 0.000004885 -0.000008252 21 6 -0.000014812 -0.000025425 0.000024594 22 6 0.000021352 -0.000021159 0.000009750 23 1 -0.000002976 0.000009249 -0.000006540 24 1 0.000007988 0.000005501 -0.000001831 25 1 0.000006504 0.000002060 -0.000007554 26 1 -0.000002989 0.000001397 0.000003207 27 1 0.000014301 0.000030057 -0.000076839 28 6 0.000053917 0.000107598 -0.000072588 29 6 0.000021199 -0.000004495 0.000009364 30 6 -0.000015243 -0.000023595 -0.000011634 31 6 -0.000012455 -0.000013315 0.000028574 32 6 0.000010863 0.000024412 0.000007546 33 6 -0.000040284 0.000003379 -0.000020716 34 1 0.000002742 0.000018259 -0.000014412 35 1 -0.000004426 -0.000000191 -0.000001407 36 1 0.000007702 0.000001338 -0.000009101 37 1 0.000001336 0.000005064 0.000005333 38 1 -0.000000928 -0.000011722 0.000004261 39 6 -0.000026255 0.000061272 -0.000153214 40 6 -0.000053782 -0.000004093 0.000069919 41 6 0.000120205 0.000016337 0.000055948 42 6 -0.000017888 -0.000031814 -0.000140915 43 6 -0.000117824 0.000041578 0.000105403 44 6 0.000133230 -0.000053686 0.000052386 45 1 -0.000007703 0.000018294 0.000001884 46 1 0.000005805 -0.000002309 -0.000006523 47 1 -0.000001982 -0.000010613 0.000009532 48 1 -0.000006540 0.000003001 -0.000003661 49 1 -0.000012460 0.000009575 0.000004396 50 6 0.000007847 -0.000114786 0.000038836 51 6 0.000011932 0.000046358 0.000028578 52 6 0.000036511 0.000013043 -0.000014671 53 6 -0.000063384 0.000030806 0.000008377 54 6 0.000041911 -0.000074103 0.000035578 55 6 0.000027001 0.000091840 -0.000065496 56 1 -0.000006275 -0.000009438 -0.000002198 57 1 -0.000005335 -0.000005925 -0.000004876 58 1 0.000017418 0.000010914 0.000013262 59 1 -0.000011703 -0.000006786 -0.000008899 60 1 -0.000005581 -0.000013855 -0.000018011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287914 RMS 0.000053479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117955 RMS 0.000024958 Search for a local minimum. Step number 25 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -1.15D-05 DEPred=-7.64D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0255D+00 4.1322D-01 Trust test= 1.51D+00 RLast= 1.38D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00028 0.00223 0.00303 0.00329 0.00579 Eigenvalues --- 0.00653 0.00734 0.01086 0.01481 0.01610 Eigenvalues --- 0.01770 0.01884 0.02001 0.02227 0.02400 Eigenvalues --- 0.02543 0.02714 0.02799 0.02832 0.02834 Eigenvalues --- 0.02839 0.02847 0.02849 0.02850 0.02853 Eigenvalues --- 0.02854 0.02855 0.02856 0.02857 0.02858 Eigenvalues --- 0.02858 0.02859 0.02859 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02878 0.02889 0.02906 Eigenvalues --- 0.02932 0.03198 0.03350 0.03817 0.04406 Eigenvalues --- 0.04902 0.05120 0.05477 0.05516 0.05555 Eigenvalues --- 0.05715 0.06340 0.06916 0.07447 0.08455 Eigenvalues --- 0.09925 0.11382 0.12887 0.13652 0.13914 Eigenvalues --- 0.14606 0.15468 0.15890 0.15985 0.15993 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16011 0.16036 0.16050 Eigenvalues --- 0.16082 0.16126 0.16172 0.16374 0.16478 Eigenvalues --- 0.20539 0.21884 0.21922 0.21983 0.21998 Eigenvalues --- 0.22005 0.22008 0.22016 0.22058 0.22079 Eigenvalues --- 0.22257 0.22449 0.23282 0.23470 0.23539 Eigenvalues --- 0.23881 0.24039 0.24699 0.24868 0.25071 Eigenvalues --- 0.25880 0.26445 0.27402 0.27596 0.28996 Eigenvalues --- 0.29390 0.30147 0.31798 0.31855 0.31861 Eigenvalues --- 0.32092 0.32159 0.32189 0.32244 0.32346 Eigenvalues --- 0.32396 0.32540 0.33245 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33265 0.33270 0.33272 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33425 Eigenvalues --- 0.33488 0.33632 0.33692 0.33919 0.34112 Eigenvalues --- 0.36958 0.39498 0.43296 0.50170 0.50446 Eigenvalues --- 0.50518 0.50572 0.50651 0.50706 0.51053 Eigenvalues --- 0.51236 0.52340 0.55769 0.55963 0.56209 Eigenvalues --- 0.56468 0.56566 0.56693 0.56711 0.56726 Eigenvalues --- 0.56751 0.56759 0.56794 0.56826 0.56865 Eigenvalues --- 0.57048 0.57326 0.58200 0.99811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.06926303D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38009 0.24201 -0.48169 -0.13249 0.05268 RFO-DIIS coefs: -0.04345 -0.00332 0.06040 -0.07424 0.00000 Iteration 1 RMS(Cart)= 0.02523143 RMS(Int)= 0.00035110 Iteration 2 RMS(Cart)= 0.00058328 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16556 0.00001 -0.00070 -0.00018 -0.00088 3.16468 R2 4.03000 0.00010 0.00595 -0.00043 0.00552 4.03553 R3 3.48353 -0.00006 0.00003 -0.00033 -0.00030 3.48323 R4 3.59883 -0.00001 -0.00050 -0.00011 -0.00060 3.59822 R5 3.52364 -0.00003 -0.00105 0.00040 -0.00066 3.52299 R6 2.76427 -0.00007 0.00196 -0.00045 0.00151 2.76578 R7 2.85948 0.00002 -0.00090 0.00024 -0.00067 2.85881 R8 2.06623 0.00002 -0.00028 0.00011 -0.00017 2.06606 R9 2.85525 0.00003 -0.00059 0.00022 -0.00037 2.85488 R10 2.79666 -0.00006 -0.00056 -0.00012 -0.00068 2.79598 R11 2.05909 -0.00001 -0.00015 -0.00000 -0.00015 2.05894 R12 2.30314 0.00004 -0.00006 0.00008 0.00002 2.30316 R13 2.58068 -0.00002 0.00052 -0.00010 0.00042 2.58109 R14 2.72708 -0.00004 -0.00020 0.00001 -0.00019 2.72689 R15 2.86826 0.00001 0.00005 -0.00001 0.00004 2.86830 R16 2.06847 0.00001 -0.00005 0.00005 0.00000 2.06847 R17 2.06904 -0.00000 0.00001 0.00002 0.00003 2.06908 R18 2.06977 0.00000 0.00002 -0.00001 0.00001 2.06978 R19 2.06914 0.00000 -0.00006 0.00006 -0.00001 2.06914 R20 2.07053 0.00000 -0.00001 0.00001 0.00000 2.07054 R21 2.64614 -0.00004 0.00096 -0.00014 0.00081 2.64696 R22 2.64684 0.00002 -0.00075 0.00011 -0.00063 2.64620 R23 2.63671 0.00002 -0.00084 0.00014 -0.00069 2.63602 R24 2.05197 0.00004 0.00021 0.00013 0.00033 2.05230 R25 2.63851 0.00000 0.00060 -0.00002 0.00058 2.63909 R26 2.05436 0.00000 -0.00006 0.00004 -0.00002 2.05434 R27 2.63805 0.00002 -0.00070 0.00013 -0.00057 2.63748 R28 2.05379 -0.00000 -0.00004 0.00003 -0.00001 2.05378 R29 2.63623 -0.00000 0.00061 -0.00004 0.00057 2.63680 R30 2.05409 0.00000 -0.00007 0.00005 -0.00002 2.05407 R31 2.05568 -0.00001 -0.00010 0.00000 -0.00009 2.05559 R32 2.64967 0.00003 -0.00010 0.00011 0.00001 2.64968 R33 2.64771 0.00001 -0.00003 0.00001 -0.00003 2.64768 R34 2.63430 0.00001 -0.00009 0.00005 -0.00004 2.63426 R35 2.05290 0.00000 -0.00016 0.00010 -0.00006 2.05284 R36 2.63781 -0.00001 -0.00005 0.00004 -0.00001 2.63781 R37 2.05315 -0.00000 -0.00004 0.00003 -0.00001 2.05315 R38 2.63707 0.00002 -0.00005 0.00005 -0.00000 2.63707 R39 2.05343 0.00000 -0.00004 0.00003 -0.00000 2.05343 R40 2.63988 -0.00001 -0.00005 0.00004 -0.00000 2.63987 R41 2.05415 0.00000 -0.00005 0.00004 -0.00001 2.05414 R42 2.05052 0.00002 -0.00005 0.00004 -0.00000 2.05052 R43 2.65349 0.00007 -0.00013 0.00009 -0.00004 2.65345 R44 2.65595 -0.00008 0.00025 -0.00023 0.00002 2.65597 R45 2.64242 -0.00006 -0.00003 -0.00001 -0.00003 2.64239 R46 2.04683 -0.00000 0.00010 -0.00005 0.00006 2.04688 R47 2.63430 0.00007 -0.00015 0.00015 -0.00001 2.63429 R48 2.05470 -0.00000 -0.00004 0.00003 -0.00001 2.05469 R49 2.63897 -0.00009 0.00027 -0.00023 0.00004 2.63901 R50 2.05418 0.00000 -0.00005 0.00004 -0.00001 2.05417 R51 2.63468 0.00009 -0.00029 0.00026 -0.00003 2.63465 R52 2.05444 0.00000 -0.00006 0.00005 -0.00000 2.05443 R53 2.05359 -0.00001 0.00003 -0.00009 -0.00006 2.05353 R54 2.65198 0.00003 0.00008 0.00010 0.00018 2.65216 R55 2.65742 0.00004 -0.00025 0.00018 -0.00007 2.65736 R56 2.63945 0.00001 -0.00019 0.00013 -0.00006 2.63939 R57 2.04806 -0.00001 0.00004 -0.00003 0.00001 2.04806 R58 2.63415 -0.00003 0.00016 -0.00009 0.00007 2.63422 R59 2.05357 0.00000 -0.00004 0.00004 -0.00001 2.05356 R60 2.63958 0.00005 -0.00022 0.00016 -0.00005 2.63952 R61 2.05373 0.00000 -0.00004 0.00004 -0.00000 2.05372 R62 2.63443 -0.00005 0.00015 -0.00012 0.00003 2.63446 R63 2.05375 -0.00000 -0.00006 0.00004 -0.00001 2.05373 R64 2.05031 0.00000 -0.00006 0.00008 0.00003 2.05033 A1 1.26145 -0.00002 -0.00072 -0.00001 -0.00074 1.26071 A2 2.04761 0.00012 -0.00106 0.00153 0.00046 2.04807 A3 1.55783 -0.00002 -0.00041 0.00035 -0.00006 1.55777 A4 2.23778 -0.00008 0.00078 -0.00121 -0.00044 2.23735 A5 1.65089 0.00004 -0.00001 -0.00004 -0.00004 1.65085 A6 2.81600 -0.00004 -0.00121 0.00034 -0.00087 2.81514 A7 1.62220 -0.00004 -0.00019 -0.00067 -0.00086 1.62134 A8 1.68099 0.00000 0.00083 0.00025 0.00108 1.68207 A9 1.97320 -0.00005 0.00005 -0.00050 -0.00045 1.97274 A10 1.68660 0.00005 0.00065 0.00020 0.00085 1.68746 A11 1.81483 0.00002 0.00104 0.00017 0.00120 1.81603 A12 1.74090 0.00003 0.00061 -0.00014 0.00046 1.74137 A13 1.87884 -0.00001 -0.00036 -0.00002 -0.00038 1.87847 A14 1.94471 -0.00000 -0.00202 0.00015 -0.00187 1.94284 A15 1.92658 0.00004 0.00019 0.00047 0.00065 1.92723 A16 2.04234 -0.00008 0.00156 -0.00083 0.00074 2.04308 A17 1.91837 0.00002 -0.00011 0.00038 0.00026 1.91862 A18 1.46093 -0.00004 -0.00059 0.00001 -0.00059 1.46034 A19 2.07681 0.00000 -0.00266 0.00027 -0.00239 2.07441 A20 1.91898 0.00000 0.00132 -0.00058 0.00075 1.91972 A21 2.01563 0.00006 0.00000 0.00064 0.00063 2.01626 A22 1.99549 -0.00003 0.00160 -0.00069 0.00091 1.99639 A23 1.95009 -0.00001 0.00025 0.00021 0.00045 1.95054 A24 2.20248 0.00000 0.00032 0.00007 0.00039 2.20287 A25 1.94846 -0.00003 -0.00020 -0.00013 -0.00033 1.94813 A26 2.13156 0.00003 -0.00014 0.00005 -0.00009 2.13147 A27 2.01886 0.00001 -0.00024 0.00013 -0.00012 2.01875 A28 1.87753 0.00000 0.00003 0.00000 0.00004 1.87757 A29 1.90092 0.00001 -0.00010 0.00019 0.00009 1.90101 A30 1.89979 -0.00001 0.00033 -0.00021 0.00012 1.89990 A31 1.95243 -0.00001 0.00006 -0.00011 -0.00005 1.95238 A32 1.95435 0.00001 -0.00021 0.00010 -0.00011 1.95425 A33 1.87784 -0.00000 -0.00010 0.00003 -0.00007 1.87777 A34 1.93772 0.00002 -0.00017 0.00019 0.00001 1.93773 A35 1.93683 -0.00002 0.00022 -0.00024 -0.00002 1.93682 A36 1.91842 0.00000 -0.00001 0.00005 0.00003 1.91845 A37 1.89072 0.00000 -0.00008 0.00003 -0.00004 1.89067 A38 1.88834 -0.00001 -0.00007 0.00006 -0.00001 1.88833 A39 1.89042 0.00000 0.00011 -0.00009 0.00002 1.89044 A40 2.13032 -0.00003 -0.00174 0.00001 -0.00174 2.12859 A41 2.07839 0.00001 0.00224 -0.00015 0.00208 2.08047 A42 2.07386 0.00002 -0.00053 0.00017 -0.00037 2.07349 A43 2.10315 -0.00001 0.00035 -0.00006 0.00029 2.10345 A44 2.08798 0.00000 0.00059 -0.00001 0.00058 2.08856 A45 2.09197 0.00000 -0.00095 0.00008 -0.00086 2.09111 A46 2.09981 -0.00001 -0.00012 -0.00005 -0.00017 2.09964 A47 2.08841 0.00000 0.00020 0.00002 0.00023 2.08863 A48 2.09496 0.00000 -0.00008 0.00003 -0.00005 2.09491 A49 2.08639 0.00001 0.00004 0.00006 0.00010 2.08649 A50 2.09833 -0.00000 -0.00019 -0.00000 -0.00020 2.09813 A51 2.09846 -0.00001 0.00016 -0.00006 0.00010 2.09855 A52 2.09599 -0.00001 -0.00011 -0.00000 -0.00011 2.09588 A53 2.09711 -0.00000 0.00020 -0.00005 0.00014 2.09725 A54 2.09005 0.00001 -0.00009 0.00006 -0.00003 2.09002 A55 2.10712 -0.00001 0.00037 -0.00012 0.00025 2.10738 A56 2.08313 0.00000 0.00009 -0.00002 0.00006 2.08320 A57 2.09293 0.00001 -0.00046 0.00014 -0.00032 2.09261 A58 2.04210 0.00004 -0.00037 0.00029 -0.00008 2.04201 A59 2.15877 -0.00004 0.00042 -0.00031 0.00010 2.15887 A60 2.08213 0.00001 -0.00002 0.00002 -0.00000 2.08213 A61 2.10026 -0.00000 -0.00005 0.00003 -0.00002 2.10024 A62 2.09260 0.00001 0.00005 0.00005 0.00010 2.09270 A63 2.09032 -0.00001 0.00001 -0.00009 -0.00008 2.09024 A64 2.09832 -0.00001 0.00009 -0.00005 0.00003 2.09836 A65 2.08728 -0.00000 -0.00002 -0.00002 -0.00004 2.08724 A66 2.09759 0.00001 -0.00006 0.00007 0.00001 2.09759 A67 2.08889 0.00000 -0.00002 0.00000 -0.00002 2.08887 A68 2.09710 0.00001 -0.00007 0.00008 0.00001 2.09711 A69 2.09720 -0.00001 0.00008 -0.00008 0.00000 2.09720 A70 2.09991 0.00001 -0.00008 0.00007 -0.00001 2.09990 A71 2.09744 -0.00001 0.00007 -0.00003 0.00004 2.09748 A72 2.08582 -0.00001 0.00001 -0.00004 -0.00003 2.08580 A73 2.09682 -0.00001 0.00008 -0.00006 0.00002 2.09684 A74 2.10178 0.00001 0.00006 0.00001 0.00007 2.10185 A75 2.08450 0.00001 -0.00014 0.00005 -0.00009 2.08441 A76 2.15653 -0.00005 -0.00065 -0.00036 -0.00101 2.15552 A77 2.07090 0.00005 0.00058 0.00024 0.00082 2.07172 A78 2.05545 0.00000 0.00006 0.00011 0.00017 2.05562 A79 2.11135 0.00000 -0.00008 -0.00001 -0.00009 2.11126 A80 2.08619 0.00001 -0.00029 0.00020 -0.00010 2.08609 A81 2.08559 -0.00001 0.00038 -0.00019 0.00019 2.08578 A82 2.10154 -0.00000 0.00009 -0.00008 0.00001 2.10154 A83 2.08535 0.00001 -0.00035 0.00027 -0.00009 2.08526 A84 2.09629 -0.00001 0.00027 -0.00018 0.00008 2.09637 A85 2.08332 -0.00000 -0.00002 0.00004 0.00002 2.08334 A86 2.10058 -0.00000 0.00009 -0.00005 0.00004 2.10062 A87 2.09928 0.00001 -0.00007 0.00001 -0.00006 2.09922 A88 2.09583 0.00001 -0.00003 0.00006 0.00003 2.09585 A89 2.09742 0.00001 0.00003 -0.00006 -0.00002 2.09739 A90 2.08994 -0.00001 0.00000 -0.00001 -0.00000 2.08993 A91 2.11888 -0.00001 -0.00002 -0.00012 -0.00014 2.11874 A92 2.09288 0.00001 -0.00003 0.00009 0.00006 2.09294 A93 2.07141 -0.00000 0.00004 0.00004 0.00008 2.07149 A94 2.10706 0.00001 -0.00038 0.00011 -0.00027 2.10679 A95 2.10542 0.00002 -0.00006 0.00022 0.00016 2.10558 A96 2.06999 -0.00003 0.00045 -0.00035 0.00011 2.07010 A97 2.10547 0.00001 -0.00024 0.00017 -0.00007 2.10540 A98 2.09629 -0.00001 -0.00015 0.00004 -0.00011 2.09617 A99 2.08143 0.00000 0.00039 -0.00021 0.00018 2.08161 A100 2.09890 0.00001 -0.00007 0.00004 -0.00003 2.09887 A101 2.08569 -0.00000 0.00019 -0.00009 0.00010 2.08580 A102 2.09856 -0.00000 -0.00012 0.00005 -0.00007 2.09849 A103 2.08708 -0.00000 0.00016 -0.00010 0.00006 2.08714 A104 2.09845 0.00000 -0.00018 0.00012 -0.00007 2.09838 A105 2.09762 -0.00000 0.00003 -0.00002 0.00001 2.09763 A106 2.09978 -0.00000 0.00003 -0.00000 0.00003 2.09981 A107 2.09706 0.00000 0.00001 0.00001 0.00002 2.09708 A108 2.08616 -0.00000 -0.00004 -0.00001 -0.00005 2.08611 A109 2.10412 0.00002 -0.00032 0.00024 -0.00009 2.10404 A110 2.09905 -0.00002 0.00017 -0.00015 0.00002 2.09906 A111 2.07992 -0.00001 0.00016 -0.00009 0.00007 2.07999 D1 -0.06642 -0.00002 0.00212 0.00015 0.00226 -0.06415 D2 1.43376 -0.00002 0.00209 -0.00045 0.00165 1.43541 D3 3.12191 -0.00002 0.00276 0.00009 0.00286 3.12477 D4 -1.45318 0.00002 0.00337 0.00050 0.00386 -1.44932 D5 0.06267 0.00001 -0.00194 -0.00016 -0.00210 0.06057 D6 2.08219 0.00006 -0.00268 0.00063 -0.00205 2.08014 D7 -1.92069 0.00006 -0.00349 0.00059 -0.00289 -1.92358 D8 -1.98355 -0.00010 -0.00088 -0.00178 -0.00266 -1.98621 D9 0.03597 -0.00005 -0.00162 -0.00099 -0.00261 0.03336 D10 2.31628 -0.00006 -0.00243 -0.00102 -0.00345 2.31283 D11 0.20924 -0.00003 -0.00042 -0.00020 -0.00061 0.20862 D12 2.22875 0.00003 -0.00115 0.00059 -0.00056 2.22819 D13 -1.77412 0.00002 -0.00196 0.00056 -0.00140 -1.77553 D14 2.32001 -0.00005 -0.00091 -0.00120 -0.00211 2.31791 D15 -1.94366 0.00000 -0.00165 -0.00041 -0.00205 -1.94572 D16 0.33665 -0.00001 -0.00246 -0.00044 -0.00290 0.33375 D17 0.29933 -0.00000 0.00043 -0.00107 -0.00064 0.29870 D18 -2.82108 -0.00001 -0.00086 -0.00070 -0.00156 -2.82264 D19 1.56303 -0.00001 -0.00031 -0.00122 -0.00153 1.56149 D20 -1.55739 -0.00002 -0.00159 -0.00085 -0.00245 -1.55984 D21 -1.31394 0.00001 0.00059 -0.00180 -0.00120 -1.31514 D22 1.84883 0.00000 -0.00069 -0.00143 -0.00212 1.84671 D23 -3.05905 -0.00004 -0.00051 -0.00203 -0.00255 -3.06160 D24 0.10371 -0.00005 -0.00179 -0.00166 -0.00346 0.10025 D25 0.30500 -0.00006 0.00486 0.00033 0.00519 0.31019 D26 -2.86352 -0.00004 0.00374 0.00033 0.00407 -2.85944 D27 0.16543 -0.00002 0.00344 0.00037 0.00381 0.16924 D28 -3.00309 -0.00000 0.00232 0.00037 0.00269 -3.00040 D29 2.35419 0.00006 0.00378 0.00192 0.00570 2.35989 D30 -0.81433 0.00007 0.00266 0.00192 0.00458 -0.80975 D31 -1.93624 0.00002 0.00409 0.00149 0.00558 -1.93066 D32 1.17842 0.00003 0.00297 0.00149 0.00446 1.18288 D33 -1.14973 -0.00000 -0.00084 -0.00034 -0.00117 -1.15090 D34 1.95070 -0.00002 -0.00064 -0.00059 -0.00122 1.94947 D35 -2.36564 0.00003 0.00045 -0.00006 0.00039 -2.36525 D36 0.73479 0.00001 0.00065 -0.00031 0.00033 0.73512 D37 2.23757 0.00002 0.00053 0.00032 0.00085 2.23842 D38 -0.94519 -0.00001 0.00073 0.00007 0.00080 -0.94439 D39 0.49611 -0.00001 -0.00069 0.00005 -0.00064 0.49547 D40 -2.68665 -0.00003 -0.00049 -0.00020 -0.00069 -2.68734 D41 0.09052 0.00002 -0.00271 -0.00022 -0.00296 0.08756 D42 -1.91983 -0.00003 -0.00307 -0.00067 -0.00375 -1.92359 D43 2.25875 -0.00005 -0.00148 -0.00121 -0.00271 2.25605 D44 -0.06938 -0.00002 0.00223 0.00017 0.00239 -0.06698 D45 -2.14953 -0.00001 0.00549 -0.00023 0.00526 -2.14427 D46 1.83437 -0.00003 0.00349 -0.00049 0.00299 1.83737 D47 1.90424 0.00000 0.00219 0.00024 0.00242 1.90666 D48 -0.17591 0.00001 0.00544 -0.00016 0.00529 -0.17062 D49 -2.47519 -0.00001 0.00344 -0.00042 0.00301 -2.47217 D50 -2.16793 0.00000 0.00352 0.00049 0.00401 -2.16393 D51 2.03510 0.00001 0.00678 0.00010 0.00688 2.04198 D52 -0.26418 -0.00001 0.00477 -0.00017 0.00460 -0.25958 D53 -0.61201 -0.00000 -0.05146 0.00062 -0.05084 -0.66285 D54 2.56770 -0.00002 -0.05015 -0.00005 -0.05019 2.51751 D55 1.37489 -0.00002 -0.05112 -0.00000 -0.05112 1.32377 D56 -1.72858 -0.00003 -0.04980 -0.00067 -0.05047 -1.77905 D57 -2.69325 -0.00001 -0.04965 0.00030 -0.04935 -2.74260 D58 0.48646 -0.00003 -0.04833 -0.00036 -0.04870 0.43776 D59 -1.45692 0.00000 0.00663 -0.00185 0.00478 -1.45214 D60 1.64519 -0.00001 0.00586 -0.00196 0.00390 1.64909 D61 0.23948 -0.00001 0.00441 -0.00129 0.00311 0.24259 D62 -2.94159 -0.00002 0.00364 -0.00140 0.00223 -2.93937 D63 2.55994 0.00001 0.00700 -0.00146 0.00554 2.56548 D64 -0.62113 -0.00000 0.00623 -0.00158 0.00466 -0.61648 D65 -3.07258 0.00000 0.00031 0.00031 0.00062 -3.07195 D66 0.03139 -0.00001 -0.00041 0.00021 -0.00020 0.03119 D67 -3.11600 -0.00000 0.00216 -0.00046 0.00170 -3.11430 D68 -0.99659 -0.00000 0.00220 -0.00049 0.00171 -0.99488 D69 1.04612 -0.00000 0.00220 -0.00046 0.00174 1.04785 D70 -1.06249 0.00000 -0.00013 0.00014 0.00002 -1.06247 D71 1.04133 0.00001 -0.00019 0.00015 -0.00004 1.04129 D72 3.13202 -0.00000 0.00007 -0.00008 -0.00000 3.13202 D73 3.13379 -0.00000 -0.00006 -0.00003 -0.00008 3.13371 D74 -1.04558 -0.00000 -0.00012 -0.00002 -0.00014 -1.04572 D75 1.04512 -0.00001 0.00014 -0.00025 -0.00010 1.04501 D76 1.02416 0.00000 0.00018 -0.00006 0.00012 1.02428 D77 3.12798 0.00000 0.00011 -0.00005 0.00006 3.12804 D78 -1.06451 -0.00001 0.00038 -0.00028 0.00010 -1.06441 D79 -3.09869 -0.00002 0.00121 -0.00074 0.00046 -3.09823 D80 0.05653 -0.00005 0.00202 -0.00221 -0.00019 0.05634 D81 0.00487 -0.00000 -0.00006 -0.00008 -0.00013 0.00474 D82 -3.12309 -0.00003 0.00076 -0.00155 -0.00079 -3.12388 D83 3.09443 0.00002 -0.00167 0.00096 -0.00071 3.09372 D84 -0.04504 0.00002 -0.00136 0.00073 -0.00064 -0.04568 D85 -0.01029 0.00001 -0.00037 0.00032 -0.00005 -0.01034 D86 3.13343 0.00000 -0.00007 0.00009 0.00002 3.13345 D87 0.00232 -0.00000 0.00032 -0.00012 0.00019 0.00252 D88 -3.13629 -0.00001 0.00011 -0.00033 -0.00021 -3.13650 D89 3.13025 0.00003 -0.00049 0.00135 0.00086 3.13111 D90 -0.00836 0.00002 -0.00069 0.00115 0.00045 -0.00790 D91 -0.00420 0.00000 -0.00015 0.00009 -0.00007 -0.00427 D92 -3.13972 -0.00001 -0.00011 -0.00016 -0.00027 -3.13998 D93 3.13439 0.00001 0.00005 0.00029 0.00034 3.13474 D94 -0.00112 0.00000 0.00010 0.00004 0.00014 -0.00098 D95 -0.00117 0.00000 -0.00027 0.00015 -0.00012 -0.00129 D96 -3.13362 -0.00001 0.00025 -0.00024 0.00001 -3.13361 D97 3.13434 0.00001 -0.00032 0.00040 0.00008 3.13443 D98 0.00189 0.00000 0.00020 0.00001 0.00021 0.00210 D99 0.00851 -0.00001 0.00054 -0.00036 0.00018 0.00869 D100 -3.13522 -0.00000 0.00024 -0.00013 0.00011 -3.13511 D101 3.14100 0.00000 0.00003 0.00003 0.00006 3.14105 D102 -0.00273 0.00001 -0.00028 0.00026 -0.00002 -0.00275 D103 -3.12031 -0.00001 -0.00141 0.00029 -0.00112 -3.12142 D104 0.02306 -0.00001 -0.00153 0.00023 -0.00131 0.02175 D105 0.00108 0.00000 -0.00018 -0.00006 -0.00024 0.00084 D106 -3.13874 0.00000 -0.00030 -0.00013 -0.00043 -3.13917 D107 3.12570 0.00001 0.00147 -0.00041 0.00105 3.12675 D108 -0.03020 0.00001 0.00181 -0.00065 0.00116 -0.02904 D109 0.00574 -0.00000 0.00015 -0.00004 0.00011 0.00585 D110 3.13303 -0.00000 0.00050 -0.00028 0.00022 3.13325 D111 -0.00491 0.00000 -0.00001 0.00015 0.00014 -0.00477 D112 3.13585 -0.00000 -0.00010 0.00005 -0.00005 3.13581 D113 3.13491 0.00000 0.00012 0.00022 0.00034 3.13525 D114 -0.00751 -0.00000 0.00003 0.00012 0.00015 -0.00736 D115 0.00189 -0.00000 0.00022 -0.00014 0.00008 0.00197 D116 -3.13791 -0.00000 -0.00001 -0.00002 -0.00003 -3.13794 D117 -3.13887 0.00000 0.00031 -0.00004 0.00027 -3.13860 D118 0.00451 -0.00000 0.00007 0.00008 0.00016 0.00467 D119 0.00496 -0.00000 -0.00024 0.00004 -0.00021 0.00475 D120 -3.13149 0.00000 -0.00042 0.00025 -0.00017 -3.13166 D121 -3.13843 0.00000 -0.00001 -0.00009 -0.00010 -3.13852 D122 0.00832 0.00000 -0.00019 0.00013 -0.00006 0.00825 D123 -0.00880 0.00000 0.00006 0.00005 0.00011 -0.00869 D124 -3.13623 0.00000 -0.00029 0.00029 -0.00000 -3.13623 D125 3.12768 0.00000 0.00023 -0.00016 0.00008 3.12776 D126 0.00025 0.00000 -0.00011 0.00008 -0.00003 0.00022 D127 3.11649 0.00001 -0.00043 -0.00019 -0.00061 3.11587 D128 -0.03597 0.00002 0.00002 -0.00023 -0.00020 -0.03618 D129 0.00160 -0.00001 0.00068 -0.00019 0.00049 0.00209 D130 3.13233 -0.00000 0.00113 -0.00023 0.00089 3.13322 D131 -3.11860 -0.00001 0.00062 0.00002 0.00065 -3.11795 D132 0.03020 -0.00002 0.00094 -0.00020 0.00074 0.03095 D133 -0.00237 0.00000 -0.00044 0.00001 -0.00042 -0.00279 D134 -3.13675 -0.00000 -0.00012 -0.00021 -0.00033 -3.13708 D135 -0.00031 0.00001 -0.00048 0.00028 -0.00020 -0.00051 D136 3.13708 0.00000 -0.00028 0.00010 -0.00017 3.13691 D137 -3.13104 0.00000 -0.00093 0.00032 -0.00061 -3.13165 D138 0.00636 -0.00000 -0.00072 0.00014 -0.00058 0.00577 D139 -0.00029 -0.00000 0.00002 -0.00018 -0.00016 -0.00044 D140 3.13856 -0.00001 0.00038 -0.00047 -0.00009 3.13847 D141 -3.13765 -0.00000 -0.00018 -0.00000 -0.00019 -3.13784 D142 0.00119 -0.00000 0.00018 -0.00030 -0.00011 0.00108 D143 -0.00046 0.00000 0.00022 0.00000 0.00022 -0.00024 D144 3.13826 0.00000 0.00035 -0.00009 0.00026 3.13852 D145 -3.13931 0.00001 -0.00015 0.00030 0.00015 -3.13916 D146 -0.00059 0.00000 -0.00001 0.00020 0.00019 -0.00040 D147 0.00183 -0.00000 -0.00000 0.00008 0.00008 0.00191 D148 3.13630 0.00000 -0.00032 0.00030 -0.00002 3.13629 D149 -3.13690 -0.00000 -0.00014 0.00018 0.00004 -3.13686 D150 -0.00244 0.00001 -0.00045 0.00040 -0.00005 -0.00249 D151 3.10815 -0.00002 -0.00009 -0.00021 -0.00030 3.10785 D152 -0.03338 -0.00003 -0.00045 -0.00022 -0.00067 -0.03405 D153 0.00691 -0.00000 -0.00028 0.00003 -0.00025 0.00666 D154 -3.13463 -0.00001 -0.00063 0.00002 -0.00061 -3.13525 D155 3.14105 0.00003 0.00022 0.00007 0.00029 3.14134 D156 -0.01535 0.00002 0.00052 -0.00025 0.00026 -0.01509 D157 -0.04085 0.00001 0.00040 -0.00017 0.00023 -0.04062 D158 3.08594 0.00000 0.00069 -0.00049 0.00020 3.08614 D159 0.02553 -0.00000 -0.00005 0.00011 0.00006 0.02559 D160 -3.12486 -0.00001 -0.00002 -0.00010 -0.00012 -3.12498 D161 -3.11612 0.00000 0.00030 0.00011 0.00042 -3.11570 D162 0.01668 -0.00000 0.00034 -0.00009 0.00024 0.01692 D163 -0.02415 0.00001 0.00026 -0.00010 0.00016 -0.02399 D164 3.12700 0.00001 -0.00026 0.00026 0.00000 3.12701 D165 3.12630 0.00001 0.00023 0.00011 0.00034 3.12664 D166 -0.00573 0.00001 -0.00029 0.00047 0.00018 -0.00555 D167 -0.00975 -0.00000 -0.00015 -0.00003 -0.00019 -0.00994 D168 -3.13084 -0.00000 0.00000 -0.00010 -0.00010 -3.13094 D169 3.12228 -0.00001 0.00037 -0.00040 -0.00003 3.12225 D170 0.00119 -0.00001 0.00052 -0.00046 0.00006 0.00125 D171 0.04266 -0.00000 -0.00019 0.00018 -0.00001 0.04265 D172 -3.08429 0.00000 -0.00048 0.00049 0.00001 -3.08428 D173 -3.11931 -0.00000 -0.00034 0.00024 -0.00010 -3.11941 D174 0.03693 0.00000 -0.00064 0.00056 -0.00007 0.03685 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.162895 0.001800 NO RMS Displacement 0.025280 0.001200 NO Predicted change in Energy=-4.864831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.445609 -0.478973 -0.155723 2 8 0 0.761309 -0.993983 -1.196233 3 6 0 1.761912 0.072398 -1.135322 4 6 0 1.147361 0.940009 -0.059124 5 6 0 0.878879 2.342398 -0.446872 6 8 0 0.879365 2.788610 -1.581034 7 8 0 0.568418 3.113546 0.636875 8 6 0 0.202365 4.479135 0.348002 9 6 0 -0.064509 5.171991 1.671848 10 1 0 -0.887776 4.689094 2.209138 11 1 0 0.823824 5.150264 2.311603 12 1 0 -0.337388 6.218651 1.497042 13 1 0 1.018167 4.955982 -0.204454 14 1 0 -0.680376 4.479423 -0.299759 15 1 0 1.644573 0.876578 0.908277 16 1 0 1.750734 0.592245 -2.097073 17 6 0 3.140806 -0.483078 -0.866208 18 6 0 3.349796 -1.556944 0.008507 19 6 0 4.640982 -2.012720 0.274795 20 6 0 5.742477 -1.400185 -0.326745 21 6 0 5.542904 -0.330909 -1.201265 22 6 0 4.250294 0.119585 -1.471766 23 1 0 4.097878 0.949283 -2.158509 24 1 0 6.392520 0.148416 -1.680746 25 1 0 6.747757 -1.757399 -0.119433 26 1 0 4.786962 -2.850299 0.952259 27 1 0 2.498278 -2.045396 0.473040 28 6 0 -1.675592 0.724922 -0.815524 29 6 0 -1.757145 0.852203 -2.209501 30 6 0 -2.646507 1.759728 -2.782778 31 6 0 -3.467897 2.545767 -1.972899 32 6 0 -3.393330 2.420908 -0.585020 33 6 0 -2.498078 1.518719 -0.005298 34 1 0 -2.455604 1.429718 1.075298 35 1 0 -4.035777 3.022382 0.053000 36 1 0 -4.163158 3.250391 -2.421095 37 1 0 -2.695874 1.852306 -3.864178 38 1 0 -1.125641 0.240013 -2.847085 39 6 0 -1.440513 -2.047906 -0.573100 40 6 0 -0.875372 -3.189975 -1.162941 41 6 0 -1.649967 -4.325606 -1.418988 42 6 0 -3.004652 -4.344416 -1.090772 43 6 0 -3.582484 -3.217381 -0.502444 44 6 0 -2.807244 -2.086944 -0.247693 45 1 0 -3.281233 -1.220836 0.206254 46 1 0 -4.638417 -3.216752 -0.243758 47 1 0 -3.606668 -5.226659 -1.292853 48 1 0 -1.188412 -5.195100 -1.880679 49 1 0 0.173737 -3.187929 -1.432405 50 6 0 -0.523650 -0.659321 1.698177 51 6 0 -0.631773 -1.926790 2.291078 52 6 0 -0.649691 -2.063047 3.681007 53 6 0 -0.590777 -0.935223 4.498134 54 6 0 -0.484568 0.331295 3.918794 55 6 0 -0.425680 0.468252 2.532690 56 1 0 -0.289279 1.455622 2.104089 57 1 0 -0.427970 1.216108 4.547296 58 1 0 -0.618420 -1.040928 5.579410 59 1 0 -0.718377 -3.054405 4.120783 60 1 0 -0.702730 -2.812742 1.670875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323365 0.1220220 0.0962540 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.3813720031 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.59D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999941 0.000189 -0.000693 -0.010864 Ang= 1.25 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34496073 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027933 -0.000417667 0.000138539 2 8 0.000078209 0.000138859 -0.000030656 3 6 -0.000175301 -0.000054981 0.000056455 4 6 0.000054495 -0.000061534 -0.000063533 5 6 0.000024649 0.000111281 -0.000059710 6 8 -0.000014373 -0.000041014 0.000037798 7 8 -0.000015806 -0.000023276 0.000019546 8 6 -0.000003928 0.000046399 0.000012894 9 6 -0.000033321 -0.000007603 -0.000015121 10 1 0.000006366 0.000000822 -0.000009546 11 1 0.000004574 0.000000641 0.000013301 12 1 0.000008183 0.000000287 -0.000000244 13 1 0.000011966 -0.000013323 -0.000003120 14 1 -0.000004081 0.000001397 0.000009003 15 1 -0.000031669 0.000011851 0.000027157 16 1 -0.000009504 -0.000014904 0.000030126 17 6 0.000105400 0.000174573 -0.000122114 18 6 -0.000081689 -0.000140851 0.000083724 19 6 0.000031206 0.000038171 0.000046408 20 6 -0.000034937 0.000029285 -0.000019024 21 6 -0.000030769 -0.000070251 0.000028218 22 6 0.000053686 -0.000007944 0.000038237 23 1 0.000003527 0.000007992 -0.000019244 24 1 0.000012389 0.000010100 -0.000003975 25 1 0.000011301 0.000002700 -0.000006401 26 1 -0.000005536 0.000000437 0.000005423 27 1 0.000037257 0.000029599 -0.000101692 28 6 0.000032505 0.000121580 -0.000031647 29 6 0.000022022 -0.000015558 0.000000707 30 6 -0.000014944 -0.000027413 -0.000009739 31 6 -0.000009879 -0.000012604 0.000024597 32 6 0.000009939 0.000020896 0.000006547 33 6 -0.000025846 0.000015575 -0.000032274 34 1 -0.000006080 0.000023785 -0.000014857 35 1 -0.000004913 -0.000002360 -0.000004444 36 1 0.000008302 0.000000209 -0.000009759 37 1 -0.000000923 0.000002974 0.000004629 38 1 -0.000003101 -0.000006737 0.000012775 39 6 -0.000033671 0.000072493 -0.000215920 40 6 -0.000078169 0.000019856 0.000101817 41 6 0.000141419 0.000020707 0.000075177 42 6 -0.000020075 -0.000050006 -0.000181362 43 6 -0.000151962 0.000058400 0.000131908 44 6 0.000185846 -0.000043708 0.000069199 45 1 -0.000001648 0.000005813 -0.000002906 46 1 0.000005395 -0.000006604 -0.000006858 47 1 -0.000003653 -0.000006590 0.000012755 48 1 -0.000015678 0.000005927 -0.000005882 49 1 -0.000031073 -0.000003424 -0.000004806 50 6 -0.000055100 -0.000027065 0.000081963 51 6 0.000021543 -0.000008907 0.000024500 52 6 0.000060187 0.000041265 -0.000062907 53 6 -0.000104613 0.000058963 0.000027157 54 6 0.000062575 -0.000117126 0.000044214 55 6 0.000044973 0.000115166 -0.000106024 56 1 -0.000007453 -0.000002790 -0.000003474 57 1 -0.000005641 -0.000004883 -0.000009497 58 1 0.000020355 0.000011109 0.000011190 59 1 -0.000014821 -0.000007195 -0.000001585 60 1 -0.000000180 -0.000002794 -0.000017641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417667 RMS 0.000064311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114571 RMS 0.000027470 Search for a local minimum. Step number 26 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -5.64D-06 DEPred=-4.86D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0255D+00 3.7678D-01 Trust test= 1.16D+00 RLast= 1.26D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00022 0.00219 0.00303 0.00316 0.00579 Eigenvalues --- 0.00644 0.00737 0.01086 0.01483 0.01610 Eigenvalues --- 0.01758 0.01824 0.02023 0.02227 0.02394 Eigenvalues --- 0.02482 0.02716 0.02799 0.02833 0.02836 Eigenvalues --- 0.02839 0.02847 0.02849 0.02850 0.02853 Eigenvalues --- 0.02855 0.02855 0.02856 0.02857 0.02858 Eigenvalues --- 0.02858 0.02859 0.02860 0.02860 0.02862 Eigenvalues --- 0.02862 0.02862 0.02863 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02877 0.02891 0.02916 Eigenvalues --- 0.02963 0.03175 0.03391 0.03838 0.04389 Eigenvalues --- 0.04883 0.05126 0.05476 0.05518 0.05554 Eigenvalues --- 0.05705 0.06330 0.06630 0.07427 0.08454 Eigenvalues --- 0.09569 0.11382 0.12921 0.13680 0.13987 Eigenvalues --- 0.14553 0.15469 0.15886 0.15987 0.15993 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16013 0.16035 0.16050 Eigenvalues --- 0.16081 0.16110 0.16169 0.16367 0.16476 Eigenvalues --- 0.20481 0.21885 0.21933 0.21990 0.21998 Eigenvalues --- 0.22007 0.22008 0.22011 0.22050 0.22092 Eigenvalues --- 0.22287 0.22640 0.23285 0.23470 0.23540 Eigenvalues --- 0.23908 0.24160 0.24670 0.24848 0.25107 Eigenvalues --- 0.25889 0.26454 0.27414 0.27622 0.28966 Eigenvalues --- 0.29007 0.30141 0.31794 0.31845 0.31871 Eigenvalues --- 0.32094 0.32160 0.32202 0.32249 0.32351 Eigenvalues --- 0.32402 0.32542 0.33244 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33265 0.33270 0.33272 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33424 Eigenvalues --- 0.33493 0.33632 0.33688 0.33861 0.34120 Eigenvalues --- 0.36942 0.39787 0.43274 0.50193 0.50446 Eigenvalues --- 0.50518 0.50565 0.50662 0.50706 0.51096 Eigenvalues --- 0.51227 0.52368 0.55785 0.55992 0.56279 Eigenvalues --- 0.56444 0.56569 0.56693 0.56697 0.56723 Eigenvalues --- 0.56750 0.56759 0.56794 0.56829 0.56852 Eigenvalues --- 0.57005 0.57299 0.58569 0.99817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.51286232D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.21471 -1.27866 0.10529 -0.15070 0.10936 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02810380 RMS(Int)= 0.00042169 Iteration 2 RMS(Cart)= 0.00070284 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16468 -0.00003 -0.00094 -0.00007 -0.00101 3.16367 R2 4.03553 -0.00001 0.00645 -0.00125 0.00519 4.04072 R3 3.48323 -0.00008 -0.00027 -0.00021 -0.00048 3.48275 R4 3.59822 0.00000 -0.00070 0.00037 -0.00033 3.59790 R5 3.52299 0.00005 -0.00096 0.00055 -0.00041 3.52257 R6 2.76578 -0.00006 0.00160 -0.00007 0.00154 2.76731 R7 2.85881 0.00002 -0.00078 0.00014 -0.00064 2.85817 R8 2.06606 0.00002 -0.00017 0.00005 -0.00012 2.06594 R9 2.85488 0.00005 -0.00038 0.00016 -0.00022 2.85466 R10 2.79598 -0.00007 -0.00082 -0.00005 -0.00086 2.79512 R11 2.05894 -0.00001 -0.00018 -0.00000 -0.00018 2.05876 R12 2.30316 0.00005 0.00003 0.00002 0.00006 2.30322 R13 2.58109 -0.00003 0.00047 -0.00012 0.00035 2.58144 R14 2.72689 -0.00003 -0.00022 -0.00001 -0.00024 2.72666 R15 2.86830 0.00000 0.00005 -0.00001 0.00003 2.86833 R16 2.06847 0.00001 0.00001 0.00000 0.00001 2.06849 R17 2.06908 0.00000 0.00003 0.00002 0.00004 2.06912 R18 2.06978 0.00000 0.00001 -0.00002 -0.00000 2.06978 R19 2.06914 0.00000 -0.00001 0.00003 0.00002 2.06915 R20 2.07054 0.00000 0.00001 0.00000 0.00001 2.07055 R21 2.64696 -0.00006 0.00088 -0.00016 0.00072 2.64768 R22 2.64620 0.00004 -0.00069 0.00009 -0.00060 2.64560 R23 2.63602 0.00005 -0.00075 0.00012 -0.00063 2.63538 R24 2.05230 0.00004 0.00037 0.00005 0.00042 2.05272 R25 2.63909 -0.00001 0.00064 -0.00006 0.00058 2.63967 R26 2.05434 0.00000 -0.00002 -0.00000 -0.00002 2.05432 R27 2.63748 0.00004 -0.00062 0.00009 -0.00053 2.63695 R28 2.05378 0.00000 -0.00001 0.00001 0.00000 2.05378 R29 2.63680 -0.00002 0.00063 -0.00008 0.00055 2.63735 R30 2.05407 0.00000 -0.00002 0.00001 -0.00002 2.05406 R31 2.05559 -0.00001 -0.00010 -0.00001 -0.00011 2.05548 R32 2.64968 0.00004 0.00001 0.00009 0.00010 2.64978 R33 2.64768 0.00002 -0.00003 0.00006 0.00003 2.64772 R34 2.63426 0.00002 -0.00004 0.00002 -0.00002 2.63424 R35 2.05284 0.00001 -0.00007 0.00004 -0.00003 2.05282 R36 2.63781 -0.00000 -0.00001 -0.00001 -0.00002 2.63778 R37 2.05315 0.00000 -0.00001 0.00000 -0.00001 2.05313 R38 2.63707 0.00003 0.00000 0.00001 0.00001 2.63709 R39 2.05343 0.00000 -0.00000 0.00000 0.00000 2.05343 R40 2.63987 -0.00001 -0.00001 0.00000 -0.00001 2.63986 R41 2.05414 0.00000 -0.00002 0.00001 -0.00000 2.05414 R42 2.05052 0.00003 -0.00000 0.00001 0.00001 2.05052 R43 2.65345 0.00011 -0.00003 0.00017 0.00013 2.65358 R44 2.65597 -0.00011 0.00002 -0.00021 -0.00019 2.65578 R45 2.64239 -0.00006 -0.00005 -0.00010 -0.00015 2.64224 R46 2.04688 -0.00002 0.00006 -0.00004 0.00002 2.04690 R47 2.63429 0.00009 -0.00000 0.00015 0.00015 2.63444 R48 2.05469 0.00000 -0.00001 0.00000 -0.00001 2.05468 R49 2.63901 -0.00011 0.00004 -0.00020 -0.00016 2.63886 R50 2.05417 0.00000 -0.00001 0.00001 0.00000 2.05417 R51 2.63465 0.00011 -0.00003 0.00019 0.00016 2.63481 R52 2.05443 0.00000 -0.00001 0.00001 0.00000 2.05443 R53 2.05353 0.00000 -0.00008 -0.00001 -0.00010 2.05344 R54 2.65216 0.00001 0.00022 -0.00005 0.00017 2.65232 R55 2.65736 0.00009 -0.00009 0.00018 0.00008 2.65744 R56 2.63939 0.00005 -0.00009 0.00013 0.00004 2.63943 R57 2.04806 -0.00001 0.00002 -0.00004 -0.00002 2.04804 R58 2.63422 -0.00005 0.00010 -0.00013 -0.00003 2.63419 R59 2.05356 0.00000 -0.00001 0.00001 -0.00000 2.05356 R60 2.63952 0.00007 -0.00006 0.00013 0.00007 2.63959 R61 2.05372 0.00000 -0.00001 0.00000 -0.00000 2.05372 R62 2.63446 -0.00007 0.00004 -0.00013 -0.00009 2.63437 R63 2.05373 0.00000 -0.00002 0.00001 -0.00001 2.05372 R64 2.05033 -0.00000 0.00004 -0.00003 0.00001 2.05034 A1 1.26071 0.00000 -0.00087 0.00024 -0.00063 1.26008 A2 2.04807 0.00011 0.00095 0.00096 0.00192 2.04999 A3 1.55777 0.00001 -0.00011 0.00001 -0.00010 1.55767 A4 2.23735 -0.00007 -0.00082 -0.00081 -0.00163 2.23571 A5 1.65085 0.00003 -0.00009 0.00006 -0.00003 1.65082 A6 2.81514 0.00001 -0.00103 0.00024 -0.00079 2.81435 A7 1.62134 -0.00003 -0.00096 -0.00001 -0.00096 1.62038 A8 1.68207 -0.00001 0.00120 0.00015 0.00134 1.68341 A9 1.97274 -0.00004 -0.00063 -0.00007 -0.00070 1.97204 A10 1.68746 0.00002 0.00110 -0.00046 0.00064 1.68810 A11 1.81603 0.00001 0.00138 -0.00023 0.00115 1.81718 A12 1.74137 0.00001 0.00062 -0.00017 0.00045 1.74181 A13 1.87847 -0.00000 -0.00044 -0.00008 -0.00051 1.87795 A14 1.94284 0.00000 -0.00205 0.00006 -0.00199 1.94085 A15 1.92723 0.00004 0.00074 0.00040 0.00114 1.92837 A16 2.04308 -0.00006 0.00074 -0.00019 0.00055 2.04364 A17 1.91862 0.00001 0.00025 -0.00003 0.00022 1.91884 A18 1.46034 -0.00002 -0.00072 0.00016 -0.00056 1.45978 A19 2.07441 0.00000 -0.00270 0.00031 -0.00238 2.07203 A20 1.91972 -0.00000 0.00078 -0.00016 0.00062 1.92034 A21 2.01626 0.00005 0.00081 0.00022 0.00103 2.01728 A22 1.99639 -0.00004 0.00108 -0.00053 0.00054 1.99694 A23 1.95054 -0.00000 0.00047 -0.00000 0.00046 1.95100 A24 2.20287 -0.00002 0.00045 -0.00011 0.00034 2.20320 A25 1.94813 -0.00002 -0.00040 0.00004 -0.00036 1.94777 A26 2.13147 0.00004 -0.00008 0.00006 -0.00003 2.13144 A27 2.01875 0.00002 -0.00014 0.00006 -0.00007 2.01867 A28 1.87757 0.00000 0.00004 0.00001 0.00006 1.87762 A29 1.90101 0.00001 0.00012 0.00001 0.00013 1.90113 A30 1.89990 -0.00001 0.00012 -0.00001 0.00011 1.90001 A31 1.95238 -0.00001 -0.00005 -0.00007 -0.00011 1.95227 A32 1.95425 0.00001 -0.00014 0.00007 -0.00007 1.95418 A33 1.87777 -0.00000 -0.00009 -0.00001 -0.00010 1.87767 A34 1.93773 0.00002 0.00005 0.00005 0.00010 1.93783 A35 1.93682 -0.00002 -0.00005 -0.00005 -0.00011 1.93671 A36 1.91845 0.00000 0.00004 -0.00002 0.00002 1.91847 A37 1.89067 0.00000 -0.00005 0.00004 -0.00001 1.89067 A38 1.88833 -0.00001 -0.00001 0.00002 0.00001 1.88835 A39 1.89044 0.00000 0.00002 -0.00004 -0.00002 1.89042 A40 2.12859 -0.00004 -0.00188 -0.00007 -0.00194 2.12664 A41 2.08047 0.00001 0.00225 0.00005 0.00229 2.08277 A42 2.07349 0.00002 -0.00039 0.00009 -0.00030 2.07319 A43 2.10345 -0.00001 0.00031 -0.00003 0.00028 2.10373 A44 2.08856 -0.00000 0.00063 -0.00007 0.00056 2.08912 A45 2.09111 0.00001 -0.00093 0.00011 -0.00082 2.09028 A46 2.09964 -0.00001 -0.00019 -0.00004 -0.00022 2.09942 A47 2.08863 0.00000 0.00025 0.00001 0.00026 2.08889 A48 2.09491 0.00001 -0.00006 0.00002 -0.00004 2.09487 A49 2.08649 0.00001 0.00011 0.00005 0.00016 2.08665 A50 2.09813 -0.00000 -0.00022 0.00001 -0.00021 2.09792 A51 2.09855 -0.00001 0.00011 -0.00006 0.00005 2.09860 A52 2.09588 -0.00001 -0.00012 -0.00002 -0.00015 2.09573 A53 2.09725 -0.00001 0.00016 -0.00006 0.00010 2.09735 A54 2.09002 0.00001 -0.00004 0.00008 0.00005 2.09007 A55 2.10738 -0.00001 0.00028 -0.00004 0.00023 2.10761 A56 2.08320 -0.00000 0.00007 -0.00006 0.00001 2.08321 A57 2.09261 0.00001 -0.00035 0.00010 -0.00024 2.09237 A58 2.04201 0.00006 -0.00007 0.00009 0.00002 2.04203 A59 2.15887 -0.00007 0.00011 -0.00005 0.00006 2.15893 A60 2.08213 0.00001 -0.00001 -0.00004 -0.00006 2.08207 A61 2.10024 -0.00000 -0.00001 0.00005 0.00003 2.10028 A62 2.09270 0.00001 0.00014 0.00002 0.00017 2.09287 A63 2.09024 -0.00001 -0.00013 -0.00007 -0.00020 2.09004 A64 2.09836 -0.00001 0.00004 -0.00003 0.00000 2.09836 A65 2.08724 -0.00000 -0.00006 -0.00000 -0.00006 2.08718 A66 2.09759 0.00001 0.00002 0.00003 0.00005 2.09765 A67 2.08887 0.00001 -0.00002 0.00000 -0.00002 2.08885 A68 2.09711 0.00001 0.00002 0.00004 0.00006 2.09717 A69 2.09720 -0.00001 -0.00000 -0.00004 -0.00004 2.09716 A70 2.09990 0.00001 -0.00001 0.00005 0.00004 2.09994 A71 2.09748 -0.00001 0.00005 -0.00005 -0.00000 2.09747 A72 2.08580 -0.00000 -0.00004 -0.00000 -0.00004 2.08576 A73 2.09684 -0.00002 0.00002 -0.00003 -0.00000 2.09684 A74 2.10185 0.00001 0.00009 0.00003 0.00012 2.10197 A75 2.08441 0.00001 -0.00011 -0.00000 -0.00012 2.08429 A76 2.15552 0.00002 -0.00119 0.00018 -0.00101 2.15451 A77 2.07172 -0.00002 0.00099 -0.00013 0.00086 2.07258 A78 2.05562 -0.00001 0.00018 -0.00004 0.00014 2.05576 A79 2.11126 -0.00000 -0.00009 0.00003 -0.00006 2.11120 A80 2.08609 0.00002 -0.00011 0.00010 -0.00001 2.08608 A81 2.08578 -0.00002 0.00021 -0.00012 0.00008 2.08586 A82 2.10154 -0.00000 0.00001 -0.00002 -0.00001 2.10153 A83 2.08526 0.00002 -0.00011 0.00012 0.00002 2.08528 A84 2.09637 -0.00001 0.00010 -0.00010 -0.00001 2.09637 A85 2.08334 0.00000 0.00002 -0.00001 0.00001 2.08335 A86 2.10062 -0.00001 0.00004 -0.00007 -0.00003 2.10059 A87 2.09922 0.00001 -0.00006 0.00008 0.00002 2.09924 A88 2.09585 0.00001 0.00004 0.00001 0.00005 2.09591 A89 2.09739 0.00001 -0.00002 0.00005 0.00003 2.09743 A90 2.08993 -0.00001 -0.00002 -0.00007 -0.00009 2.08984 A91 2.11874 0.00000 -0.00016 0.00003 -0.00012 2.11862 A92 2.09294 0.00000 0.00008 0.00003 0.00012 2.09305 A93 2.07149 -0.00000 0.00007 -0.00006 0.00001 2.07150 A94 2.10679 0.00004 -0.00041 0.00015 -0.00025 2.10653 A95 2.10558 0.00002 0.00024 0.00011 0.00035 2.10593 A96 2.07010 -0.00006 0.00015 -0.00025 -0.00010 2.07000 A97 2.10540 0.00002 -0.00009 0.00012 0.00002 2.10542 A98 2.09617 -0.00001 -0.00017 0.00002 -0.00015 2.09602 A99 2.08161 -0.00001 0.00027 -0.00014 0.00013 2.08174 A100 2.09887 0.00001 -0.00005 0.00005 0.00001 2.09888 A101 2.08580 -0.00001 0.00014 -0.00012 0.00002 2.08581 A102 2.09849 0.00000 -0.00009 0.00006 -0.00003 2.09846 A103 2.08714 -0.00001 0.00008 -0.00009 -0.00001 2.08713 A104 2.09838 0.00001 -0.00009 0.00009 -0.00000 2.09838 A105 2.09763 -0.00000 0.00001 -0.00000 0.00001 2.09763 A106 2.09981 0.00000 0.00003 -0.00001 0.00002 2.09983 A107 2.09708 -0.00000 0.00002 -0.00001 0.00002 2.09710 A108 2.08611 0.00000 -0.00006 0.00002 -0.00003 2.08608 A109 2.10404 0.00004 -0.00012 0.00019 0.00007 2.10411 A110 2.09906 -0.00002 0.00000 -0.00009 -0.00009 2.09897 A111 2.07999 -0.00002 0.00012 -0.00009 0.00002 2.08002 D1 -0.06415 -0.00001 0.00273 0.00008 0.00280 -0.06135 D2 1.43541 -0.00002 0.00182 -0.00007 0.00174 1.43715 D3 3.12477 -0.00002 0.00315 0.00015 0.00330 3.12807 D4 -1.44932 -0.00000 0.00439 -0.00051 0.00388 -1.44544 D5 0.06057 0.00001 -0.00254 -0.00007 -0.00262 0.05796 D6 2.08014 0.00006 -0.00240 0.00032 -0.00208 2.07805 D7 -1.92358 0.00006 -0.00347 0.00045 -0.00302 -1.92660 D8 -1.98621 -0.00010 -0.00364 -0.00105 -0.00469 -1.99090 D9 0.03336 -0.00005 -0.00350 -0.00066 -0.00416 0.02920 D10 2.31283 -0.00005 -0.00456 -0.00053 -0.00510 2.30773 D11 0.20862 -0.00002 -0.00166 0.00026 -0.00141 0.20722 D12 2.22819 0.00003 -0.00152 0.00065 -0.00087 2.22732 D13 -1.77553 0.00003 -0.00259 0.00078 -0.00181 -1.77734 D14 2.31791 -0.00005 -0.00289 -0.00099 -0.00388 2.31403 D15 -1.94572 -0.00001 -0.00274 -0.00060 -0.00334 -1.94906 D16 0.33375 -0.00001 -0.00381 -0.00047 -0.00428 0.32947 D17 0.29870 -0.00000 -0.00115 -0.00135 -0.00249 0.29620 D18 -2.82264 -0.00001 -0.00222 -0.00160 -0.00381 -2.82645 D19 1.56149 0.00000 -0.00225 -0.00112 -0.00338 1.55812 D20 -1.55984 -0.00000 -0.00333 -0.00137 -0.00470 -1.56454 D21 -1.31514 -0.00002 -0.00178 -0.00157 -0.00335 -1.31849 D22 1.84671 -0.00003 -0.00285 -0.00182 -0.00467 1.84204 D23 -3.06160 -0.00003 -0.00341 -0.00111 -0.00453 -3.06613 D24 0.10025 -0.00003 -0.00449 -0.00136 -0.00585 0.09440 D25 0.31019 -0.00005 0.00508 0.00116 0.00624 0.31643 D26 -2.85944 -0.00003 0.00402 0.00135 0.00537 -2.85408 D27 0.16924 -0.00002 0.00429 0.00083 0.00512 0.17436 D28 -3.00040 -0.00001 0.00322 0.00102 0.00425 -2.99615 D29 2.35989 0.00006 0.00608 0.00214 0.00822 2.36811 D30 -0.80975 0.00008 0.00502 0.00233 0.00735 -0.80240 D31 -1.93066 0.00002 0.00584 0.00202 0.00785 -1.92281 D32 1.18288 0.00004 0.00477 0.00221 0.00698 1.18986 D33 -1.15090 0.00000 -0.00111 0.00102 -0.00009 -1.15098 D34 1.94947 -0.00001 -0.00142 0.00129 -0.00013 1.94935 D35 -2.36525 0.00001 0.00061 0.00052 0.00113 -2.36412 D36 0.73512 -0.00000 0.00030 0.00079 0.00109 0.73621 D37 2.23842 -0.00000 0.00118 0.00046 0.00165 2.24007 D38 -0.94439 -0.00001 0.00087 0.00073 0.00160 -0.94279 D39 0.49547 0.00002 -0.00051 0.00052 0.00001 0.49548 D40 -2.68734 0.00000 -0.00082 0.00079 -0.00003 -2.68737 D41 0.08756 0.00002 -0.00358 -0.00013 -0.00372 0.08384 D42 -1.92359 -0.00003 -0.00451 -0.00048 -0.00499 -1.92858 D43 2.25605 -0.00005 -0.00332 -0.00042 -0.00375 2.25230 D44 -0.06698 -0.00001 0.00288 0.00008 0.00296 -0.06403 D45 -2.14427 -0.00001 0.00613 -0.00038 0.00575 -2.13852 D46 1.83737 -0.00003 0.00346 -0.00005 0.00341 1.84078 D47 1.90666 0.00000 0.00294 0.00005 0.00299 1.90965 D48 -0.17062 0.00000 0.00619 -0.00041 0.00578 -0.16484 D49 -2.47217 -0.00001 0.00352 -0.00008 0.00344 -2.46873 D50 -2.16393 0.00001 0.00460 0.00021 0.00482 -2.15911 D51 2.04198 0.00001 0.00785 -0.00025 0.00761 2.04959 D52 -0.25958 -0.00001 0.00518 0.00009 0.00527 -0.25431 D53 -0.66285 0.00002 -0.05512 0.00129 -0.05384 -0.71669 D54 2.51751 -0.00002 -0.05454 -0.00075 -0.05530 2.46222 D55 1.32377 -0.00001 -0.05534 0.00099 -0.05435 1.26942 D56 -1.77905 -0.00004 -0.05476 -0.00105 -0.05581 -1.83486 D57 -2.74260 0.00001 -0.05345 0.00137 -0.05208 -2.79469 D58 0.43776 -0.00002 -0.05287 -0.00067 -0.05354 0.38422 D59 -1.45214 0.00000 0.00511 -0.00038 0.00474 -1.44740 D60 1.64909 -0.00002 0.00415 -0.00079 0.00337 1.65246 D61 0.24259 0.00001 0.00321 0.00014 0.00335 0.24594 D62 -2.93937 -0.00001 0.00225 -0.00027 0.00198 -2.93739 D63 2.56548 0.00000 0.00609 -0.00044 0.00565 2.57113 D64 -0.61648 -0.00001 0.00514 -0.00085 0.00429 -0.61219 D65 -3.07195 0.00001 0.00066 0.00056 0.00122 -3.07073 D66 0.03119 -0.00000 -0.00023 0.00016 -0.00007 0.03111 D67 -3.11430 -0.00001 0.00179 -0.00074 0.00106 -3.11324 D68 -0.99488 -0.00001 0.00184 -0.00081 0.00103 -0.99385 D69 1.04785 -0.00001 0.00186 -0.00082 0.00104 1.04890 D70 -1.06247 0.00001 -0.00004 -0.00033 -0.00037 -1.06284 D71 1.04129 0.00001 -0.00011 -0.00028 -0.00038 1.04090 D72 3.13202 -0.00000 -0.00009 -0.00037 -0.00046 3.13156 D73 3.13371 -0.00000 -0.00019 -0.00030 -0.00050 3.13321 D74 -1.04572 -0.00000 -0.00026 -0.00025 -0.00051 -1.04623 D75 1.04501 -0.00001 -0.00024 -0.00035 -0.00059 1.04443 D76 1.02428 -0.00000 0.00005 -0.00029 -0.00024 1.02404 D77 3.12804 0.00000 -0.00001 -0.00024 -0.00026 3.12778 D78 -1.06441 -0.00001 0.00000 -0.00034 -0.00033 -1.06475 D79 -3.09823 -0.00004 0.00039 -0.00196 -0.00157 -3.09981 D80 0.05634 -0.00008 -0.00043 -0.00338 -0.00381 0.05253 D81 0.00474 -0.00000 -0.00013 0.00007 -0.00006 0.00467 D82 -3.12388 -0.00004 -0.00095 -0.00135 -0.00230 -3.12618 D83 3.09372 0.00004 -0.00064 0.00217 0.00153 3.09525 D84 -0.04568 0.00004 -0.00059 0.00201 0.00141 -0.04427 D85 -0.01034 0.00001 -0.00004 0.00020 0.00015 -0.01018 D86 3.13345 0.00000 0.00000 0.00003 0.00004 3.13349 D87 0.00252 -0.00000 0.00019 -0.00025 -0.00006 0.00246 D88 -3.13650 -0.00001 -0.00029 -0.00033 -0.00062 -3.13712 D89 3.13111 0.00004 0.00102 0.00117 0.00219 3.13330 D90 -0.00790 0.00003 0.00055 0.00109 0.00163 -0.00627 D91 -0.00427 0.00000 -0.00007 0.00017 0.00010 -0.00417 D92 -3.13998 -0.00001 -0.00033 -0.00016 -0.00049 -3.14048 D93 3.13474 0.00001 0.00041 0.00025 0.00066 3.13540 D94 -0.00098 -0.00000 0.00015 -0.00008 0.00007 -0.00091 D95 -0.00129 0.00000 -0.00010 0.00010 -0.00001 -0.00129 D96 -3.13361 -0.00001 -0.00001 -0.00038 -0.00038 -3.13400 D97 3.13443 0.00001 0.00016 0.00043 0.00058 3.13501 D98 0.00210 0.00000 0.00025 -0.00004 0.00021 0.00231 D99 0.00869 -0.00001 0.00016 -0.00028 -0.00012 0.00857 D100 -3.13511 -0.00000 0.00012 -0.00012 -0.00000 -3.13512 D101 3.14105 0.00000 0.00007 0.00019 0.00026 3.14131 D102 -0.00275 0.00001 0.00002 0.00035 0.00037 -0.00238 D103 -3.12142 -0.00001 -0.00130 -0.00030 -0.00160 -3.12302 D104 0.02175 -0.00000 -0.00148 -0.00029 -0.00177 0.01998 D105 0.00084 0.00000 -0.00028 -0.00006 -0.00034 0.00050 D106 -3.13917 0.00000 -0.00046 -0.00005 -0.00051 -3.13968 D107 3.12675 0.00000 0.00122 0.00026 0.00149 3.12824 D108 -0.02904 0.00000 0.00136 0.00024 0.00161 -0.02743 D109 0.00585 -0.00000 0.00013 0.00001 0.00014 0.00599 D110 3.13325 -0.00001 0.00027 -0.00001 0.00026 3.13351 D111 -0.00477 0.00000 0.00017 0.00006 0.00023 -0.00454 D112 3.13581 0.00000 -0.00006 0.00007 0.00001 3.13582 D113 3.13525 0.00000 0.00035 0.00005 0.00040 3.13565 D114 -0.00736 -0.00000 0.00012 0.00006 0.00018 -0.00718 D115 0.00197 -0.00000 0.00008 -0.00000 0.00008 0.00205 D116 -3.13794 -0.00000 -0.00006 -0.00001 -0.00006 -3.13801 D117 -3.13860 -0.00000 0.00032 -0.00001 0.00030 -3.13830 D118 0.00467 -0.00000 0.00018 -0.00002 0.00016 0.00483 D119 0.00475 0.00000 -0.00023 -0.00005 -0.00028 0.00446 D120 -3.13166 0.00001 -0.00019 0.00005 -0.00014 -3.13180 D121 -3.13852 0.00000 -0.00010 -0.00004 -0.00014 -3.13866 D122 0.00825 0.00001 -0.00005 0.00006 0.00001 0.00826 D123 -0.00869 0.00000 0.00013 0.00004 0.00018 -0.00851 D124 -3.13623 0.00001 -0.00001 0.00006 0.00005 -3.13618 D125 3.12776 -0.00000 0.00008 -0.00006 0.00003 3.12778 D126 0.00022 0.00000 -0.00006 -0.00004 -0.00010 0.00012 D127 3.11587 0.00001 -0.00046 -0.00010 -0.00056 3.11532 D128 -0.03618 0.00001 0.00000 -0.00011 -0.00010 -0.03628 D129 0.00209 -0.00001 0.00059 -0.00029 0.00030 0.00238 D130 3.13322 -0.00001 0.00105 -0.00030 0.00075 3.13397 D131 -3.11795 -0.00001 0.00054 -0.00000 0.00053 -3.11742 D132 0.03095 -0.00001 0.00061 -0.00019 0.00043 0.03137 D133 -0.00279 0.00001 -0.00049 0.00018 -0.00031 -0.00310 D134 -3.13708 0.00000 -0.00041 -0.00000 -0.00042 -3.13749 D135 -0.00051 0.00001 -0.00025 0.00027 0.00001 -0.00050 D136 3.13691 0.00000 -0.00023 0.00020 -0.00003 3.13688 D137 -3.13165 0.00001 -0.00071 0.00027 -0.00044 -3.13209 D138 0.00577 0.00000 -0.00069 0.00021 -0.00048 0.00530 D139 -0.00044 -0.00000 -0.00019 -0.00012 -0.00031 -0.00076 D140 3.13847 -0.00001 -0.00011 -0.00020 -0.00031 3.13816 D141 -3.13784 -0.00000 -0.00022 -0.00006 -0.00027 -3.13811 D142 0.00108 -0.00000 -0.00014 -0.00013 -0.00027 0.00081 D143 -0.00024 0.00000 0.00029 0.00001 0.00030 0.00005 D144 3.13852 -0.00000 0.00033 -0.00010 0.00023 3.13875 D145 -3.13916 0.00000 0.00021 0.00009 0.00030 -3.13887 D146 -0.00040 0.00000 0.00025 -0.00002 0.00023 -0.00017 D147 0.00191 -0.00000 0.00006 -0.00004 0.00002 0.00192 D148 3.13629 0.00000 -0.00002 0.00014 0.00012 3.13641 D149 -3.13686 0.00000 0.00002 0.00007 0.00009 -3.13678 D150 -0.00249 0.00000 -0.00006 0.00025 0.00019 -0.00230 D151 3.10785 -0.00001 -0.00060 0.00011 -0.00049 3.10736 D152 -0.03405 -0.00002 -0.00108 0.00017 -0.00091 -0.03496 D153 0.00666 -0.00000 -0.00030 -0.00016 -0.00046 0.00620 D154 -3.13525 -0.00001 -0.00077 -0.00010 -0.00087 -3.13612 D155 3.14134 0.00001 0.00063 -0.00015 0.00047 -3.14137 D156 -0.01509 0.00001 0.00061 -0.00004 0.00057 -0.01452 D157 -0.04062 0.00000 0.00031 0.00012 0.00043 -0.04019 D158 3.08614 0.00000 0.00029 0.00023 0.00052 3.08666 D159 0.02559 -0.00000 0.00002 0.00008 0.00011 0.02569 D160 -3.12498 -0.00000 -0.00019 -0.00001 -0.00020 -3.12518 D161 -3.11570 0.00000 0.00049 0.00002 0.00052 -3.11518 D162 0.01692 -0.00000 0.00028 -0.00007 0.00021 0.01714 D163 -0.02399 0.00000 0.00025 0.00004 0.00028 -0.02371 D164 3.12701 0.00001 0.00008 0.00019 0.00027 3.12728 D165 3.12664 0.00001 0.00046 0.00013 0.00059 3.12723 D166 -0.00555 0.00001 0.00029 0.00029 0.00058 -0.00497 D167 -0.00994 -0.00000 -0.00024 -0.00008 -0.00032 -0.01025 D168 -3.13094 -0.00001 -0.00013 -0.00020 -0.00033 -3.13127 D169 3.12225 -0.00001 -0.00007 -0.00023 -0.00030 3.12195 D170 0.00125 -0.00001 0.00004 -0.00036 -0.00032 0.00093 D171 0.04265 -0.00000 -0.00004 0.00000 -0.00004 0.04260 D172 -3.08428 0.00000 -0.00003 -0.00011 -0.00013 -3.08441 D173 -3.11941 0.00000 -0.00015 0.00013 -0.00002 -3.11943 D174 0.03685 0.00000 -0.00013 0.00002 -0.00012 0.03674 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.179475 0.001800 NO RMS Displacement 0.028182 0.001200 NO Predicted change in Energy=-2.743400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.430861 -0.489958 -0.157674 2 8 0 0.789881 -0.963503 -1.200892 3 6 0 1.758804 0.132709 -1.137862 4 6 0 1.118038 0.981067 -0.062082 5 6 0 0.801409 2.372779 -0.450230 6 8 0 0.780686 2.817273 -1.584911 7 8 0 0.470183 3.134348 0.634375 8 6 0 0.056058 4.486057 0.345766 9 6 0 -0.226242 5.171720 1.670177 10 1 0 -1.029529 4.662268 2.213153 11 1 0 0.666146 5.180999 2.304582 12 1 0 -0.535258 6.208312 1.495494 13 1 0 0.851683 4.989637 -0.212381 14 1 0 -0.830126 4.455278 -0.296581 15 1 0 1.617431 0.934727 0.905059 16 1 0 1.733933 0.651567 -2.099820 17 6 0 3.152097 -0.384516 -0.867327 18 6 0 3.393418 -1.411280 0.054942 19 6 0 4.695711 -1.833895 0.320080 20 6 0 5.776988 -1.234745 -0.330346 21 6 0 5.545577 -0.212842 -1.251949 22 6 0 4.241193 0.204332 -1.520860 23 1 0 4.064008 0.997032 -2.244289 24 1 0 6.379098 0.255494 -1.769043 25 1 0 6.791235 -1.565894 -0.123436 26 1 0 4.866792 -2.634609 1.035179 27 1 0 2.558322 -1.888401 0.559834 28 6 0 -1.701003 0.675634 -0.809404 29 6 0 -1.788752 0.807548 -2.202626 30 6 0 -2.709948 1.686564 -2.769997 31 6 0 -3.557034 2.439288 -1.954975 32 6 0 -3.476125 2.309882 -0.567860 33 6 0 -2.549392 1.436196 0.006008 34 1 0 -2.502414 1.343191 1.086084 35 1 0 -4.138111 2.885373 0.074136 36 1 0 -4.276999 3.121694 -2.398523 37 1 0 -2.763845 1.783145 -3.850824 38 1 0 -1.137079 0.221428 -2.844373 39 6 0 -1.374352 -2.090011 -0.575507 40 6 0 -0.770261 -3.214060 -1.161516 41 6 0 -1.506546 -4.374713 -1.417959 42 6 0 -2.861032 -4.437113 -1.094010 43 6 0 -3.477079 -3.328712 -0.509263 44 6 0 -2.739947 -2.173069 -0.254033 45 1 0 -3.243312 -1.322309 0.197186 46 1 0 -4.533254 -3.362111 -0.253737 47 1 0 -3.433359 -5.338766 -1.296683 48 1 0 -1.015418 -5.229475 -1.876629 49 1 0 0.279209 -3.178332 -1.427230 50 6 0 -0.496215 -0.675887 1.695944 51 6 0 -0.560009 -1.947473 2.286662 52 6 0 -0.567833 -2.086993 3.676382 53 6 0 -0.543074 -0.959470 4.495642 54 6 0 -0.481583 0.311063 3.918537 55 6 0 -0.432784 0.452658 2.532555 56 1 0 -0.331311 1.444890 2.105488 57 1 0 -0.452153 1.196044 4.548649 58 1 0 -0.562611 -1.068187 5.576795 59 1 0 -0.602138 -3.080931 4.114354 60 1 0 -0.604520 -2.833952 1.664770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322788 0.1220833 0.0963116 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.5855617789 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999878 0.000114 -0.001053 -0.015591 Ang= 1.79 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34496354 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000093054 -0.000354314 0.000177393 2 8 0.000014046 0.000104316 -0.000085528 3 6 -0.000022979 -0.000053575 0.000053171 4 6 -0.000096806 -0.000037104 -0.000092417 5 6 0.000014989 0.000086795 -0.000078976 6 8 0.000003216 -0.000033868 0.000053959 7 8 -0.000020778 0.000004216 0.000044808 8 6 0.000009163 0.000018966 0.000000196 9 6 -0.000025343 -0.000003847 -0.000007802 10 1 0.000002786 0.000003364 -0.000008155 11 1 0.000003306 -0.000000706 0.000007986 12 1 0.000005172 -0.000000472 -0.000001676 13 1 0.000009844 -0.000006995 -0.000001797 14 1 0.000000979 0.000000942 0.000007947 15 1 -0.000014718 0.000010672 0.000021390 16 1 -0.000021826 -0.000010286 0.000010169 17 6 0.000067325 0.000132326 -0.000098700 18 6 -0.000084510 -0.000115952 0.000056018 19 6 0.000047874 0.000034056 0.000062525 20 6 -0.000057347 0.000055246 -0.000027206 21 6 -0.000022672 -0.000085513 0.000004678 22 6 0.000050649 0.000007295 0.000056319 23 1 0.000011735 0.000000969 -0.000020890 24 1 0.000011831 0.000009069 -0.000004599 25 1 0.000006209 0.000000223 0.000001988 26 1 -0.000007035 0.000000242 0.000006159 27 1 0.000048183 0.000018371 -0.000076374 28 6 -0.000010038 0.000070224 0.000042199 29 6 0.000021342 -0.000009256 -0.000008253 30 6 -0.000009718 -0.000023726 -0.000007449 31 6 -0.000002265 -0.000002609 0.000013086 32 6 0.000003144 0.000011728 0.000004243 33 6 -0.000003700 0.000023344 -0.000034427 34 1 -0.000013009 0.000027675 -0.000015086 35 1 -0.000001721 -0.000002924 -0.000005063 36 1 0.000006069 -0.000001783 -0.000006377 37 1 -0.000002217 0.000000215 0.000002131 38 1 -0.000010624 -0.000000624 0.000011577 39 6 -0.000005810 0.000024426 -0.000206522 40 6 -0.000071782 0.000038875 0.000098439 41 6 0.000113768 0.000014370 0.000058567 42 6 -0.000016470 -0.000047802 -0.000147926 43 6 -0.000126279 0.000049756 0.000101471 44 6 0.000155146 0.000002723 0.000056814 45 1 0.000003511 -0.000013709 -0.000004792 46 1 0.000003000 -0.000007408 -0.000005190 47 1 -0.000003694 0.000001362 0.000009779 48 1 -0.000016152 0.000005336 -0.000003774 49 1 -0.000027545 -0.000019480 -0.000010665 50 6 -0.000091310 0.000070553 0.000078914 51 6 0.000025390 -0.000066089 0.000015933 52 6 0.000056739 0.000051047 -0.000079886 53 6 -0.000096347 0.000056843 0.000034891 54 6 0.000057059 -0.000104935 0.000037718 55 6 0.000044617 0.000073302 -0.000093438 56 1 -0.000004526 -0.000013000 0.000011328 57 1 -0.000003093 -0.000000717 -0.000009019 58 1 0.000013459 0.000004828 0.000002492 59 1 -0.000010755 -0.000004382 0.000008171 60 1 -0.000002536 0.000007400 -0.000010473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354314 RMS 0.000056770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102884 RMS 0.000025293 Search for a local minimum. Step number 27 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -2.81D-06 DEPred=-2.74D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0255D+00 4.1106D-01 Trust test= 1.03D+00 RLast= 1.37D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00021 0.00212 0.00303 0.00320 0.00580 Eigenvalues --- 0.00640 0.00726 0.01089 0.01490 0.01609 Eigenvalues --- 0.01737 0.01812 0.02008 0.02225 0.02375 Eigenvalues --- 0.02441 0.02717 0.02796 0.02828 0.02838 Eigenvalues --- 0.02840 0.02847 0.02850 0.02850 0.02853 Eigenvalues --- 0.02855 0.02855 0.02856 0.02857 0.02858 Eigenvalues --- 0.02858 0.02858 0.02860 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02864 0.02864 Eigenvalues --- 0.02865 0.02867 0.02875 0.02886 0.02918 Eigenvalues --- 0.02924 0.03166 0.03429 0.03831 0.04389 Eigenvalues --- 0.04831 0.05100 0.05476 0.05519 0.05554 Eigenvalues --- 0.05689 0.06251 0.06382 0.07432 0.08459 Eigenvalues --- 0.09463 0.11382 0.12876 0.13702 0.14175 Eigenvalues --- 0.14626 0.15465 0.15887 0.15984 0.15992 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16006 0.16010 0.16034 0.16056 Eigenvalues --- 0.16065 0.16107 0.16168 0.16371 0.16453 Eigenvalues --- 0.20420 0.21889 0.21935 0.21995 0.21998 Eigenvalues --- 0.22003 0.22008 0.22011 0.22048 0.22093 Eigenvalues --- 0.22281 0.22764 0.23253 0.23465 0.23493 Eigenvalues --- 0.23907 0.24222 0.24655 0.24818 0.25146 Eigenvalues --- 0.25911 0.26409 0.27508 0.27616 0.28853 Eigenvalues --- 0.29000 0.30373 0.31739 0.31820 0.31866 Eigenvalues --- 0.32095 0.32160 0.32213 0.32255 0.32360 Eigenvalues --- 0.32404 0.32538 0.33244 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33266 0.33270 0.33272 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33421 Eigenvalues --- 0.33490 0.33630 0.33685 0.33838 0.34123 Eigenvalues --- 0.36965 0.39941 0.43261 0.50196 0.50447 Eigenvalues --- 0.50518 0.50561 0.50673 0.50684 0.51082 Eigenvalues --- 0.51257 0.52369 0.55756 0.56000 0.56081 Eigenvalues --- 0.56443 0.56574 0.56618 0.56705 0.56719 Eigenvalues --- 0.56748 0.56761 0.56789 0.56802 0.56851 Eigenvalues --- 0.56912 0.57169 0.58121 0.99799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.82710532D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39884 0.55304 -1.75804 0.67835 0.12781 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01186634 RMS(Int)= 0.00007090 Iteration 2 RMS(Cart)= 0.00011963 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16367 -0.00007 -0.00057 -0.00011 -0.00068 3.16300 R2 4.04072 -0.00008 0.00179 -0.00075 0.00104 4.04176 R3 3.48275 -0.00008 -0.00046 -0.00003 -0.00049 3.48226 R4 3.59790 -0.00001 -0.00019 0.00009 -0.00010 3.59780 R5 3.52257 0.00006 0.00014 0.00015 0.00029 3.52286 R6 2.76731 -0.00000 0.00048 0.00023 0.00070 2.76802 R7 2.85817 -0.00000 -0.00012 -0.00010 -0.00022 2.85796 R8 2.06594 0.00001 0.00003 -0.00005 -0.00002 2.06592 R9 2.85466 0.00004 -0.00002 0.00013 0.00011 2.85477 R10 2.79512 -0.00006 -0.00043 -0.00005 -0.00048 2.79464 R11 2.05876 -0.00000 -0.00007 -0.00000 -0.00008 2.05868 R12 2.30322 0.00005 0.00006 0.00002 0.00008 2.30330 R13 2.58144 -0.00004 0.00011 -0.00012 -0.00001 2.58143 R14 2.72666 -0.00000 -0.00010 0.00003 -0.00007 2.72658 R15 2.86833 0.00000 0.00003 -0.00002 0.00000 2.86834 R16 2.06849 0.00001 0.00004 -0.00001 0.00003 2.06852 R17 2.06912 -0.00000 0.00002 -0.00001 0.00001 2.06913 R18 2.06978 0.00000 0.00001 -0.00001 0.00000 2.06978 R19 2.06915 0.00000 0.00002 -0.00001 0.00001 2.06916 R20 2.07055 0.00000 0.00001 0.00000 0.00001 2.07056 R21 2.64768 -0.00005 0.00021 -0.00006 0.00015 2.64783 R22 2.64560 0.00005 -0.00015 0.00001 -0.00014 2.64546 R23 2.63538 0.00006 -0.00019 0.00007 -0.00011 2.63527 R24 2.05272 0.00001 0.00030 -0.00012 0.00018 2.05290 R25 2.63967 -0.00004 0.00022 -0.00009 0.00013 2.63980 R26 2.05432 0.00000 0.00001 -0.00002 -0.00001 2.05431 R27 2.63695 0.00006 -0.00014 0.00005 -0.00009 2.63687 R28 2.05378 0.00000 0.00001 0.00000 0.00001 2.05380 R29 2.63735 -0.00003 0.00020 -0.00007 0.00013 2.63748 R30 2.05406 0.00000 0.00002 -0.00002 -0.00000 2.05406 R31 2.05548 0.00000 -0.00007 0.00004 -0.00003 2.05545 R32 2.64978 0.00002 0.00010 -0.00000 0.00009 2.64987 R33 2.64772 0.00003 0.00004 0.00007 0.00011 2.64783 R34 2.63424 0.00002 0.00002 0.00001 0.00002 2.63426 R35 2.05282 0.00001 0.00004 -0.00002 0.00002 2.05284 R36 2.63778 0.00000 0.00001 -0.00002 -0.00002 2.63777 R37 2.05313 0.00000 0.00001 -0.00002 -0.00000 2.05313 R38 2.63709 0.00002 0.00002 -0.00000 0.00002 2.63710 R39 2.05343 0.00000 0.00002 -0.00001 0.00001 2.05344 R40 2.63986 -0.00000 0.00001 -0.00002 -0.00001 2.63985 R41 2.05414 0.00000 0.00002 -0.00001 0.00001 2.05415 R42 2.05052 0.00003 0.00003 0.00001 0.00004 2.05056 R43 2.65358 0.00010 0.00010 0.00012 0.00023 2.65381 R44 2.65578 -0.00009 -0.00021 -0.00009 -0.00030 2.65548 R45 2.64224 -0.00005 -0.00009 -0.00009 -0.00018 2.64206 R46 2.04690 -0.00003 -0.00002 -0.00002 -0.00004 2.04686 R47 2.63444 0.00008 0.00016 0.00008 0.00024 2.63467 R48 2.05468 0.00000 0.00001 -0.00001 0.00000 2.05469 R49 2.63886 -0.00009 -0.00019 -0.00008 -0.00027 2.63859 R50 2.05417 0.00001 0.00002 -0.00001 0.00001 2.05418 R51 2.63481 0.00010 0.00022 0.00006 0.00028 2.63509 R52 2.05443 0.00000 0.00002 -0.00001 0.00001 2.05444 R53 2.05344 0.00001 -0.00010 0.00003 -0.00007 2.05337 R54 2.65232 -0.00003 0.00009 -0.00012 -0.00003 2.65229 R55 2.65744 0.00007 0.00014 0.00003 0.00017 2.65761 R56 2.63943 0.00007 0.00011 0.00006 0.00017 2.63960 R57 2.04804 -0.00001 -0.00003 0.00001 -0.00001 2.04803 R58 2.63419 -0.00005 -0.00008 -0.00005 -0.00013 2.63406 R59 2.05356 0.00000 0.00002 -0.00001 0.00001 2.05357 R60 2.63959 0.00007 0.00013 0.00006 0.00019 2.63978 R61 2.05372 0.00000 0.00002 -0.00001 0.00000 2.05372 R62 2.63437 -0.00006 -0.00012 -0.00006 -0.00018 2.63420 R63 2.05372 0.00000 0.00002 -0.00001 0.00001 2.05373 R64 2.05034 0.00001 0.00001 -0.00001 0.00000 2.05034 A1 1.26008 0.00002 -0.00018 0.00014 -0.00004 1.26003 A2 2.04999 0.00007 0.00138 0.00025 0.00163 2.05162 A3 1.55767 0.00004 0.00008 0.00002 0.00010 1.55777 A4 2.23571 -0.00004 -0.00116 -0.00002 -0.00119 2.23453 A5 1.65082 0.00002 0.00007 0.00027 0.00034 1.65116 A6 2.81435 0.00005 -0.00018 0.00013 -0.00005 2.81430 A7 1.62038 -0.00004 -0.00077 0.00000 -0.00077 1.61961 A8 1.68341 -0.00004 0.00085 -0.00014 0.00071 1.68412 A9 1.97204 -0.00003 -0.00045 -0.00014 -0.00059 1.97146 A10 1.68810 0.00000 0.00011 -0.00025 -0.00013 1.68796 A11 1.81718 0.00000 0.00049 -0.00019 0.00030 1.81748 A12 1.74181 -0.00002 0.00013 -0.00016 -0.00002 1.74179 A13 1.87795 0.00001 -0.00030 -0.00002 -0.00032 1.87763 A14 1.94085 -0.00001 -0.00102 0.00017 -0.00085 1.94000 A15 1.92837 0.00002 0.00084 -0.00014 0.00070 1.92908 A16 2.04364 0.00000 -0.00010 0.00035 0.00024 2.04388 A17 1.91884 0.00000 0.00036 -0.00021 0.00015 1.91900 A18 1.45978 0.00000 -0.00024 0.00016 -0.00008 1.45970 A19 2.07203 0.00002 -0.00076 0.00045 -0.00031 2.07172 A20 1.92034 -0.00001 -0.00012 0.00008 -0.00005 1.92029 A21 2.01728 0.00002 0.00078 -0.00030 0.00048 2.01777 A22 1.99694 -0.00002 -0.00019 0.00001 -0.00018 1.99675 A23 1.95100 -0.00000 0.00032 -0.00025 0.00007 1.95106 A24 2.20320 -0.00002 0.00007 -0.00004 0.00003 2.20323 A25 1.94777 -0.00002 -0.00015 0.00000 -0.00015 1.94762 A26 2.13144 0.00005 0.00005 0.00005 0.00011 2.13155 A27 2.01867 0.00002 0.00008 -0.00005 0.00002 2.01870 A28 1.87762 -0.00000 0.00004 -0.00000 0.00003 1.87766 A29 1.90113 0.00001 0.00019 -0.00008 0.00011 1.90124 A30 1.90001 -0.00000 -0.00012 0.00013 0.00001 1.90003 A31 1.95227 -0.00000 -0.00004 -0.00001 -0.00005 1.95222 A32 1.95418 0.00000 -0.00002 -0.00001 -0.00003 1.95415 A33 1.87767 -0.00000 -0.00005 -0.00002 -0.00007 1.87760 A34 1.93783 0.00001 0.00015 -0.00001 0.00014 1.93797 A35 1.93671 -0.00001 -0.00016 0.00002 -0.00014 1.93657 A36 1.91847 0.00000 0.00003 -0.00002 0.00001 1.91848 A37 1.89067 0.00000 0.00001 0.00001 0.00002 1.89069 A38 1.88835 -0.00000 0.00002 -0.00000 0.00002 1.88837 A39 1.89042 0.00000 -0.00005 0.00000 -0.00004 1.89038 A40 2.12664 -0.00002 -0.00094 0.00011 -0.00083 2.12581 A41 2.08277 0.00001 0.00103 -0.00005 0.00097 2.08374 A42 2.07319 0.00001 -0.00003 -0.00003 -0.00006 2.07313 A43 2.10373 0.00000 0.00009 0.00002 0.00010 2.10383 A44 2.08912 -0.00000 0.00024 -0.00008 0.00016 2.08928 A45 2.09028 0.00000 -0.00031 0.00006 -0.00024 2.09004 A46 2.09942 -0.00001 -0.00013 0.00001 -0.00013 2.09929 A47 2.08889 0.00000 0.00012 0.00001 0.00012 2.08902 A48 2.09487 0.00000 0.00002 -0.00001 0.00000 2.09488 A49 2.08665 0.00001 0.00013 -0.00003 0.00010 2.08675 A50 2.09792 0.00000 -0.00010 0.00004 -0.00006 2.09787 A51 2.09860 -0.00001 -0.00003 -0.00001 -0.00004 2.09856 A52 2.09573 -0.00000 -0.00008 0.00002 -0.00006 2.09567 A53 2.09735 -0.00001 0.00001 -0.00003 -0.00002 2.09733 A54 2.09007 0.00001 0.00008 0.00001 0.00009 2.09016 A55 2.10761 -0.00001 0.00003 0.00002 0.00005 2.10766 A56 2.08321 -0.00000 0.00002 -0.00007 -0.00005 2.08316 A57 2.09237 0.00001 -0.00005 0.00005 0.00000 2.09237 A58 2.04203 0.00008 0.00017 0.00015 0.00031 2.04235 A59 2.15893 -0.00010 -0.00015 -0.00012 -0.00027 2.15866 A60 2.08207 0.00001 -0.00001 -0.00002 -0.00003 2.08204 A61 2.10028 -0.00001 0.00002 0.00001 0.00003 2.10031 A62 2.09287 0.00001 0.00006 0.00004 0.00011 2.09298 A63 2.09004 0.00000 -0.00008 -0.00005 -0.00014 2.08990 A64 2.09836 -0.00001 -0.00002 -0.00000 -0.00003 2.09833 A65 2.08718 0.00000 -0.00002 -0.00000 -0.00003 2.08715 A66 2.09765 0.00001 0.00004 0.00001 0.00005 2.09770 A67 2.08885 0.00001 0.00000 0.00002 0.00002 2.08887 A68 2.09717 0.00000 0.00006 -0.00001 0.00005 2.09722 A69 2.09716 -0.00001 -0.00006 -0.00001 -0.00007 2.09709 A70 2.09994 0.00001 0.00005 0.00000 0.00005 2.09999 A71 2.09747 -0.00001 -0.00003 -0.00001 -0.00004 2.09743 A72 2.08576 0.00000 -0.00002 0.00001 -0.00001 2.08575 A73 2.09684 -0.00002 -0.00004 -0.00000 -0.00004 2.09680 A74 2.10197 0.00000 0.00006 0.00002 0.00009 2.10205 A75 2.08429 0.00001 -0.00002 -0.00002 -0.00005 2.08425 A76 2.15451 0.00005 -0.00059 0.00010 -0.00048 2.15402 A77 2.07258 -0.00004 0.00049 -0.00006 0.00044 2.07301 A78 2.05576 -0.00001 0.00009 -0.00006 0.00003 2.05579 A79 2.11120 -0.00000 -0.00002 0.00001 -0.00001 2.11119 A80 2.08608 0.00001 0.00007 -0.00005 0.00001 2.08609 A81 2.08586 -0.00001 -0.00004 0.00004 -0.00001 2.08586 A82 2.10153 -0.00000 -0.00004 0.00001 -0.00003 2.10151 A83 2.08528 0.00002 0.00013 0.00001 0.00014 2.08542 A84 2.09637 -0.00002 -0.00009 -0.00002 -0.00011 2.09625 A85 2.08335 0.00000 0.00001 -0.00001 0.00000 2.08336 A86 2.10059 -0.00001 -0.00004 -0.00005 -0.00009 2.10050 A87 2.09924 0.00001 0.00003 0.00006 0.00009 2.09933 A88 2.09591 0.00000 0.00004 -0.00001 0.00003 2.09594 A89 2.09743 0.00000 0.00000 0.00007 0.00007 2.09750 A90 2.08984 -0.00001 -0.00004 -0.00006 -0.00010 2.08974 A91 2.11862 0.00001 -0.00009 0.00006 -0.00003 2.11858 A92 2.09305 -0.00000 0.00008 0.00001 0.00009 2.09314 A93 2.07150 -0.00000 0.00001 -0.00007 -0.00006 2.07144 A94 2.10653 0.00009 0.00003 0.00017 0.00020 2.10674 A95 2.10593 -0.00007 0.00019 -0.00022 -0.00003 2.10591 A96 2.07000 -0.00003 -0.00022 0.00004 -0.00017 2.06983 A97 2.10542 0.00000 0.00008 -0.00003 0.00005 2.10547 A98 2.09602 0.00001 -0.00000 0.00001 0.00001 2.09603 A99 2.08174 -0.00001 -0.00008 0.00002 -0.00006 2.08168 A100 2.09888 0.00001 0.00004 0.00001 0.00005 2.09893 A101 2.08581 -0.00002 -0.00007 -0.00007 -0.00013 2.08568 A102 2.09846 0.00001 0.00003 0.00005 0.00008 2.09854 A103 2.08713 -0.00001 -0.00006 0.00000 -0.00006 2.08707 A104 2.09838 0.00001 0.00007 0.00002 0.00009 2.09847 A105 2.09763 -0.00000 -0.00001 -0.00002 -0.00003 2.09760 A106 2.09983 -0.00001 0.00001 -0.00003 -0.00002 2.09981 A107 2.09710 0.00000 0.00001 -0.00001 0.00000 2.09710 A108 2.08608 0.00001 -0.00001 0.00004 0.00002 2.08610 A109 2.10411 0.00003 0.00015 0.00000 0.00016 2.10427 A110 2.09897 -0.00003 -0.00011 -0.00013 -0.00024 2.09873 A111 2.08002 0.00000 -0.00005 0.00012 0.00008 2.08009 D1 -0.06135 -0.00001 0.00151 -0.00041 0.00110 -0.06025 D2 1.43715 0.00001 0.00100 -0.00011 0.00090 1.43805 D3 3.12807 -0.00002 0.00207 -0.00025 0.00183 3.12989 D4 -1.44544 0.00001 0.00216 -0.00055 0.00162 -1.44382 D5 0.05796 0.00001 -0.00143 0.00040 -0.00103 0.05693 D6 2.07805 0.00003 -0.00076 0.00020 -0.00056 2.07750 D7 -1.92660 0.00003 -0.00113 0.00033 -0.00080 -1.92740 D8 -1.99090 -0.00006 -0.00287 0.00023 -0.00264 -1.99354 D9 0.02920 -0.00004 -0.00220 0.00003 -0.00217 0.02703 D10 2.30773 -0.00004 -0.00258 0.00016 -0.00241 2.30531 D11 0.20722 0.00000 0.00024 0.00098 0.00123 0.20844 D12 2.22732 0.00002 0.00091 0.00079 0.00169 2.22901 D13 -1.77734 0.00002 0.00053 0.00092 0.00145 -1.77589 D14 2.31403 -0.00003 -0.00234 0.00034 -0.00200 2.31203 D15 -1.94906 -0.00001 -0.00167 0.00015 -0.00153 -1.95059 D16 0.32947 -0.00001 -0.00205 0.00028 -0.00177 0.32770 D17 0.29620 -0.00000 -0.00193 -0.00092 -0.00285 0.29335 D18 -2.82645 -0.00001 -0.00246 -0.00121 -0.00366 -2.83012 D19 1.55812 0.00002 -0.00220 -0.00064 -0.00285 1.55527 D20 -1.56454 0.00002 -0.00273 -0.00093 -0.00366 -1.56820 D21 -1.31849 -0.00003 -0.00264 -0.00090 -0.00355 -1.32204 D22 1.84204 -0.00004 -0.00317 -0.00119 -0.00436 1.83768 D23 -3.06613 -0.00001 -0.00307 -0.00054 -0.00361 -3.06973 D24 0.09440 -0.00002 -0.00360 -0.00082 -0.00442 0.08998 D25 0.31643 -0.00003 0.00220 0.00036 0.00256 0.31899 D26 -2.85408 -0.00003 0.00216 -0.00016 0.00199 -2.85208 D27 0.17436 -0.00002 0.00062 -0.00021 0.00042 0.17477 D28 -2.99615 -0.00002 0.00058 -0.00073 -0.00015 -2.99630 D29 2.36811 0.00005 0.00364 0.00061 0.00425 2.37236 D30 -0.80240 0.00005 0.00359 0.00009 0.00368 -0.79872 D31 -1.92281 0.00001 0.00336 0.00040 0.00375 -1.91906 D32 1.18986 0.00001 0.00331 -0.00012 0.00319 1.19305 D33 -1.15098 -0.00001 0.00005 0.00048 0.00053 -1.15045 D34 1.94935 -0.00001 0.00005 0.00053 0.00058 1.94993 D35 -2.36412 -0.00001 0.00064 0.00029 0.00093 -2.36319 D36 0.73621 -0.00001 0.00064 0.00034 0.00098 0.73719 D37 2.24007 -0.00002 0.00094 0.00000 0.00094 2.24101 D38 -0.94279 -0.00002 0.00094 0.00006 0.00099 -0.94179 D39 0.49548 0.00003 0.00003 0.00030 0.00034 0.49582 D40 -2.68737 0.00003 0.00003 0.00036 0.00039 -2.68698 D41 0.08384 0.00001 -0.00204 0.00055 -0.00148 0.08236 D42 -1.92858 -0.00000 -0.00292 0.00078 -0.00214 -1.93071 D43 2.25230 -0.00001 -0.00257 0.00095 -0.00161 2.25069 D44 -0.06403 -0.00001 0.00160 -0.00043 0.00116 -0.06286 D45 -2.13852 -0.00003 0.00245 -0.00097 0.00148 -2.13703 D46 1.84078 -0.00002 0.00135 -0.00028 0.00107 1.84184 D47 1.90965 0.00000 0.00162 -0.00058 0.00104 1.91069 D48 -0.16484 -0.00002 0.00247 -0.00112 0.00135 -0.16348 D49 -2.46873 -0.00001 0.00137 -0.00043 0.00094 -2.46779 D50 -2.15911 0.00002 0.00281 -0.00070 0.00211 -2.15700 D51 2.04959 -0.00001 0.00366 -0.00124 0.00242 2.05201 D52 -0.25431 0.00000 0.00256 -0.00055 0.00201 -0.25230 D53 -0.71669 0.00003 -0.02082 0.00017 -0.02065 -0.73734 D54 2.46222 -0.00000 -0.02277 -0.00050 -0.02328 2.43894 D55 1.26942 -0.00000 -0.02146 0.00031 -0.02115 1.24827 D56 -1.83486 -0.00004 -0.02341 -0.00036 -0.02377 -1.85863 D57 -2.79469 0.00002 -0.02004 0.00023 -0.01981 -2.81450 D58 0.38422 -0.00001 -0.02200 -0.00045 -0.02244 0.36178 D59 -1.44740 -0.00002 0.00111 -0.00081 0.00030 -1.44711 D60 1.65246 -0.00002 0.00039 -0.00042 -0.00002 1.65243 D61 0.24594 0.00000 0.00088 -0.00055 0.00032 0.24626 D62 -2.93739 0.00001 0.00016 -0.00016 0.00000 -2.93739 D63 2.57113 -0.00001 0.00170 -0.00110 0.00060 2.57173 D64 -0.61219 -0.00001 0.00099 -0.00071 0.00028 -0.61191 D65 -3.07073 -0.00000 0.00091 -0.00065 0.00025 -3.07048 D66 0.03111 -0.00000 0.00022 -0.00028 -0.00006 0.03106 D67 -3.11324 -0.00001 0.00012 -0.00088 -0.00076 -3.11400 D68 -0.99385 -0.00001 0.00020 -0.00094 -0.00074 -0.99458 D69 1.04890 -0.00001 0.00018 -0.00094 -0.00075 1.04815 D70 -1.06284 0.00001 0.00002 -0.00008 -0.00006 -1.06291 D71 1.04090 0.00001 0.00003 -0.00007 -0.00004 1.04086 D72 3.13156 0.00000 -0.00012 -0.00006 -0.00018 3.13138 D73 3.13321 -0.00000 -0.00021 0.00002 -0.00019 3.13302 D74 -1.04623 -0.00000 -0.00020 0.00003 -0.00017 -1.04640 D75 1.04443 -0.00001 -0.00035 0.00004 -0.00031 1.04412 D76 1.02404 0.00000 -0.00011 0.00006 -0.00004 1.02400 D77 3.12778 0.00000 -0.00010 0.00008 -0.00002 3.12777 D78 -1.06475 -0.00000 -0.00025 0.00009 -0.00016 -1.06490 D79 -3.09981 -0.00004 -0.00174 -0.00121 -0.00295 -3.10275 D80 0.05253 -0.00007 -0.00366 -0.00150 -0.00515 0.04737 D81 0.00467 -0.00001 0.00023 -0.00054 -0.00031 0.00436 D82 -3.12618 -0.00004 -0.00169 -0.00083 -0.00252 -3.12870 D83 3.09525 0.00004 0.00187 0.00105 0.00293 3.09817 D84 -0.04427 0.00004 0.00167 0.00114 0.00281 -0.04145 D85 -0.01018 0.00001 0.00000 0.00040 0.00040 -0.00978 D86 3.13349 0.00001 -0.00020 0.00049 0.00028 3.13377 D87 0.00246 0.00000 -0.00023 0.00018 -0.00005 0.00240 D88 -3.13712 -0.00000 -0.00059 0.00024 -0.00035 -3.13747 D89 3.13330 0.00003 0.00169 0.00046 0.00216 3.13546 D90 -0.00627 0.00003 0.00133 0.00053 0.00186 -0.00441 D91 -0.00417 0.00001 -0.00001 0.00034 0.00033 -0.00384 D92 -3.14048 -0.00000 -0.00034 0.00004 -0.00030 -3.14078 D93 3.13540 0.00001 0.00036 0.00028 0.00063 3.13603 D94 -0.00091 -0.00000 0.00003 -0.00003 -0.00000 -0.00091 D95 -0.00129 -0.00001 0.00024 -0.00049 -0.00025 -0.00154 D96 -3.13400 -0.00001 -0.00025 -0.00041 -0.00067 -3.13466 D97 3.13501 0.00000 0.00057 -0.00018 0.00039 3.13539 D98 0.00231 -0.00000 0.00007 -0.00011 -0.00003 0.00227 D99 0.00857 -0.00000 -0.00024 0.00012 -0.00012 0.00845 D100 -3.13512 -0.00000 -0.00003 0.00003 -0.00000 -3.13512 D101 3.14131 0.00000 0.00025 0.00005 0.00030 -3.14158 D102 -0.00238 0.00001 0.00046 -0.00005 0.00042 -0.00196 D103 -3.12302 -0.00000 -0.00068 -0.00019 -0.00088 -3.12390 D104 0.01998 0.00000 -0.00078 0.00006 -0.00072 0.01926 D105 0.00050 0.00000 -0.00018 0.00008 -0.00010 0.00040 D106 -3.13968 0.00001 -0.00028 0.00033 0.00006 -3.13962 D107 3.12824 0.00000 0.00054 0.00022 0.00076 3.12899 D108 -0.02743 -0.00000 0.00056 0.00013 0.00069 -0.02674 D109 0.00599 -0.00001 -0.00001 -0.00007 -0.00008 0.00591 D110 3.13351 -0.00001 0.00002 -0.00016 -0.00015 3.13336 D111 -0.00454 0.00000 0.00021 -0.00001 0.00020 -0.00434 D112 3.13582 0.00000 0.00005 0.00007 0.00012 3.13594 D113 3.13565 -0.00000 0.00031 -0.00027 0.00004 3.13569 D114 -0.00718 -0.00000 0.00014 -0.00018 -0.00004 -0.00722 D115 0.00205 -0.00001 -0.00005 -0.00006 -0.00011 0.00194 D116 -3.13801 -0.00000 -0.00008 -0.00001 -0.00010 -3.13811 D117 -3.13830 -0.00000 0.00012 -0.00015 -0.00003 -3.13833 D118 0.00483 -0.00000 0.00008 -0.00010 -0.00002 0.00481 D119 0.00446 0.00000 -0.00014 0.00007 -0.00007 0.00439 D120 -3.13180 0.00001 0.00002 0.00006 0.00008 -3.13172 D121 -3.13866 0.00000 -0.00010 0.00002 -0.00008 -3.13874 D122 0.00826 0.00000 0.00006 0.00001 0.00007 0.00833 D123 -0.00851 0.00000 0.00017 0.00000 0.00017 -0.00835 D124 -3.13618 0.00001 0.00014 0.00009 0.00023 -3.13594 D125 3.12778 -0.00000 0.00001 0.00001 0.00002 3.12780 D126 0.00012 0.00001 -0.00001 0.00009 0.00008 0.00020 D127 3.11532 -0.00001 -0.00018 -0.00051 -0.00069 3.11462 D128 -0.03628 -0.00001 -0.00002 -0.00060 -0.00061 -0.03690 D129 0.00238 -0.00001 -0.00014 -0.00000 -0.00014 0.00224 D130 3.13397 -0.00001 0.00002 -0.00008 -0.00006 3.13391 D131 -3.11742 0.00000 0.00010 0.00050 0.00059 -3.11683 D132 0.03137 0.00001 -0.00007 0.00054 0.00047 0.03184 D133 -0.00310 0.00001 0.00004 0.00001 0.00005 -0.00305 D134 -3.13749 0.00001 -0.00013 0.00005 -0.00007 -3.13757 D135 -0.00050 0.00001 0.00020 -0.00001 0.00019 -0.00031 D136 3.13688 0.00000 0.00014 0.00005 0.00019 3.13707 D137 -3.13209 0.00001 0.00004 0.00008 0.00011 -3.13197 D138 0.00530 0.00001 -0.00002 0.00013 0.00011 0.00540 D139 -0.00076 0.00000 -0.00015 0.00001 -0.00015 -0.00090 D140 3.13816 -0.00000 -0.00032 0.00012 -0.00020 3.13796 D141 -3.13811 0.00000 -0.00009 -0.00005 -0.00014 -3.13825 D142 0.00081 -0.00000 -0.00026 0.00006 -0.00020 0.00061 D143 0.00005 -0.00000 0.00005 0.00000 0.00005 0.00011 D144 3.13875 -0.00001 -0.00003 -0.00002 -0.00006 3.13869 D145 -3.13887 0.00000 0.00022 -0.00011 0.00011 -3.13876 D146 -0.00017 -0.00000 0.00013 -0.00013 -0.00000 -0.00018 D147 0.00192 -0.00000 0.00000 -0.00001 -0.00001 0.00192 D148 3.13641 -0.00000 0.00016 -0.00005 0.00011 3.13652 D149 -3.13678 0.00000 0.00009 0.00002 0.00011 -3.13667 D150 -0.00230 -0.00000 0.00025 -0.00003 0.00022 -0.00207 D151 3.10736 -0.00001 -0.00020 -0.00016 -0.00036 3.10700 D152 -0.03496 -0.00001 -0.00037 -0.00009 -0.00046 -0.03542 D153 0.00620 -0.00000 -0.00021 -0.00020 -0.00041 0.00578 D154 -3.13612 -0.00000 -0.00038 -0.00014 -0.00052 -3.13664 D155 -3.14137 0.00000 0.00015 0.00015 0.00030 -3.14107 D156 -0.01452 0.00000 0.00004 0.00029 0.00034 -0.01418 D157 -0.04019 0.00000 0.00016 0.00020 0.00036 -0.03983 D158 3.08666 0.00000 0.00005 0.00035 0.00040 3.08706 D159 0.02569 0.00000 0.00009 0.00009 0.00018 0.02587 D160 -3.12518 0.00000 -0.00010 0.00009 -0.00001 -3.12519 D161 -3.11518 -0.00000 0.00026 0.00002 0.00028 -3.11490 D162 0.01714 -0.00000 0.00007 0.00002 0.00009 0.01722 D163 -0.02371 0.00000 0.00009 0.00003 0.00012 -0.02359 D164 3.12728 0.00000 0.00024 -0.00001 0.00023 3.12751 D165 3.12723 0.00000 0.00028 0.00003 0.00031 3.12754 D166 -0.00497 0.00001 0.00043 -0.00000 0.00042 -0.00455 D167 -0.01025 -0.00000 -0.00014 -0.00003 -0.00017 -0.01042 D168 -3.13127 -0.00000 -0.00024 -0.00009 -0.00033 -3.13160 D169 3.12195 -0.00000 -0.00029 0.00001 -0.00028 3.12167 D170 0.00093 -0.00001 -0.00039 -0.00005 -0.00044 0.00049 D171 0.04260 -0.00000 0.00002 -0.00009 -0.00007 0.04253 D172 -3.08441 -0.00000 0.00013 -0.00023 -0.00011 -3.08452 D173 -3.11943 0.00000 0.00012 -0.00003 0.00009 -3.11935 D174 0.03674 0.00000 0.00023 -0.00018 0.00005 0.03679 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.075035 0.001800 NO RMS Displacement 0.011878 0.001200 NO Predicted change in Energy=-6.254375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.422110 -0.495795 -0.159509 2 8 0 0.806718 -0.946628 -1.202722 3 6 0 1.756887 0.166291 -1.138333 4 6 0 1.100348 1.003326 -0.063355 5 6 0 0.758421 2.388732 -0.451636 6 8 0 0.729583 2.832658 -1.586407 7 8 0 0.412978 3.144008 0.632924 8 6 0 -0.026120 4.487771 0.344310 9 6 0 -0.322315 5.167725 1.668632 10 1 0 -1.116418 4.643339 2.210901 11 1 0 0.569284 5.193447 2.303702 12 1 0 -0.650357 6.198457 1.493927 13 1 0 0.760338 5.006396 -0.213083 14 1 0 -0.911047 4.440594 -0.298779 15 1 0 1.599944 0.966122 0.904028 16 1 0 1.724606 0.684129 -2.100605 17 6 0 3.158081 -0.328248 -0.865864 18 6 0 3.416154 -1.334361 0.074571 19 6 0 4.724345 -1.738813 0.338683 20 6 0 5.795014 -1.141788 -0.331108 21 6 0 5.547054 -0.140268 -1.270539 22 6 0 4.236643 0.258674 -1.538170 23 1 0 4.046487 1.035432 -2.275443 24 1 0 6.372312 0.326457 -1.802139 25 1 0 6.813972 -1.458556 -0.124793 26 1 0 4.908491 -2.523398 1.068262 27 1 0 2.589598 -1.808487 0.596260 28 6 0 -1.714191 0.646931 -0.807867 29 6 0 -1.804112 0.782212 -2.200678 30 6 0 -2.742797 1.644398 -2.765230 31 6 0 -3.605158 2.376871 -1.947792 32 6 0 -3.522079 2.244086 -0.561116 33 6 0 -2.578144 1.387177 0.009993 34 1 0 -2.529853 1.291118 1.089766 35 1 0 -4.195830 2.803713 0.082672 36 1 0 -4.338660 3.046212 -2.389074 37 1 0 -2.798292 1.743751 -3.845723 38 1 0 -1.140559 0.211794 -2.844415 39 6 0 -1.335954 -2.113034 -0.576841 40 6 0 -0.710054 -3.226644 -1.160175 41 6 0 -1.424134 -4.401148 -1.415830 42 6 0 -2.777891 -4.488169 -1.093984 43 6 0 -3.415306 -3.390597 -0.512063 44 6 0 -2.700140 -2.220919 -0.257465 45 1 0 -3.219991 -1.379061 0.191664 46 1 0 -4.471121 -3.443095 -0.258245 47 1 0 -3.332990 -5.400627 -1.296258 48 1 0 -0.916541 -5.247474 -1.872216 49 1 0 0.338970 -3.171812 -1.424299 50 6 0 -0.481729 -0.683923 1.694236 51 6 0 -0.520565 -1.956669 2.284584 52 6 0 -0.523659 -2.096852 3.674347 53 6 0 -0.519217 -0.969472 4.494046 54 6 0 -0.482993 0.302312 3.917312 55 6 0 -0.438911 0.445288 2.531409 56 1 0 -0.357250 1.439411 2.104489 57 1 0 -0.469838 1.187472 4.547731 58 1 0 -0.534848 -1.078912 5.575192 59 1 0 -0.538509 -3.091492 4.111831 60 1 0 -0.549328 -2.843622 1.662451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322684 0.1221186 0.0963283 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.6876652296 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999961 0.000139 -0.000291 -0.008856 Ang= 1.02 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34496140 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000079723 -0.000105323 0.000079189 2 8 0.000005448 0.000060804 -0.000053225 3 6 0.000100166 -0.000017584 0.000025336 4 6 -0.000143323 0.000001922 -0.000037629 5 6 0.000021711 0.000007828 -0.000038427 6 8 0.000004875 -0.000018085 0.000019145 7 8 0.000006029 0.000000158 0.000032168 8 6 -0.000009371 -0.000007808 -0.000014644 9 6 -0.000001722 0.000002474 0.000001349 10 1 -0.000001266 -0.000000042 0.000001052 11 1 0.000002747 0.000001963 -0.000002423 12 1 0.000000846 0.000000623 -0.000000437 13 1 0.000005956 0.000004293 0.000000040 14 1 0.000005125 0.000000022 0.000005975 15 1 0.000003297 0.000005231 -0.000007940 16 1 -0.000008304 0.000007170 -0.000011597 17 6 -0.000037745 0.000015026 0.000003502 18 6 -0.000013386 -0.000036285 -0.000006343 19 6 0.000030716 0.000011410 0.000024806 20 6 -0.000033188 0.000035421 -0.000019328 21 6 0.000004535 -0.000041516 -0.000018001 22 6 0.000015769 0.000001240 0.000035272 23 1 0.000006644 0.000002071 -0.000004731 24 1 0.000003851 0.000003059 -0.000002321 25 1 -0.000005740 -0.000004165 0.000008707 26 1 -0.000006478 -0.000001345 0.000001741 27 1 0.000001035 0.000008516 -0.000005990 28 6 -0.000014967 -0.000004772 0.000045846 29 6 0.000012572 0.000010168 -0.000009890 30 6 -0.000001420 -0.000012139 -0.000004594 31 6 0.000001876 0.000000099 0.000001958 32 6 -0.000002477 0.000008428 0.000001306 33 6 0.000004206 0.000005720 -0.000024485 34 1 -0.000005666 0.000016619 -0.000002679 35 1 0.000002778 -0.000001065 -0.000000358 36 1 0.000003442 -0.000001636 -0.000000454 37 1 -0.000000561 -0.000000521 -0.000000130 38 1 -0.000005520 0.000003869 0.000002649 39 6 0.000030121 -0.000010898 -0.000089955 40 6 -0.000048709 0.000025508 0.000061150 41 6 0.000043162 0.000001294 0.000011681 42 6 -0.000007554 -0.000017335 -0.000045171 43 6 -0.000039567 0.000013638 0.000025703 44 6 0.000040775 0.000027760 0.000023459 45 1 0.000003571 -0.000021923 -0.000011992 46 1 0.000002340 -0.000002959 -0.000002516 47 1 -0.000000740 0.000004538 0.000002385 48 1 -0.000005212 -0.000000717 -0.000000452 49 1 -0.000010411 -0.000012467 -0.000007447 50 6 -0.000078498 0.000077665 0.000030141 51 6 0.000018835 -0.000057089 0.000007150 52 6 0.000020824 0.000025249 -0.000038686 53 6 -0.000034164 0.000019278 0.000020342 54 6 0.000017708 -0.000036957 0.000012365 55 6 0.000024272 0.000004526 -0.000033183 56 1 -0.000003595 -0.000011874 0.000009358 57 1 -0.000000479 0.000004431 -0.000001927 58 1 0.000001805 -0.000000692 -0.000001773 59 1 -0.000001803 -0.000000375 0.000005824 60 1 -0.000004892 0.000007554 -0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143323 RMS 0.000027425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069091 RMS 0.000013835 Search for a local minimum. Step number 28 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 DE= 2.15D-06 DEPred=-6.25D-07 R=-3.43D+00 Trust test=-3.43D+00 RLast= 5.68D-02 DXMaxT set to 1.49D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00207 0.00303 0.00317 0.00557 Eigenvalues --- 0.00628 0.00703 0.01087 0.01441 0.01582 Eigenvalues --- 0.01688 0.01800 0.01855 0.02222 0.02331 Eigenvalues --- 0.02410 0.02598 0.02722 0.02805 0.02835 Eigenvalues --- 0.02839 0.02843 0.02847 0.02850 0.02852 Eigenvalues --- 0.02853 0.02855 0.02855 0.02856 0.02857 Eigenvalues --- 0.02858 0.02859 0.02859 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02877 0.02880 0.02897 Eigenvalues --- 0.02929 0.03170 0.03372 0.03725 0.04377 Eigenvalues --- 0.04674 0.05098 0.05475 0.05519 0.05556 Eigenvalues --- 0.05694 0.06198 0.06369 0.07382 0.08464 Eigenvalues --- 0.09435 0.11381 0.12906 0.13672 0.14021 Eigenvalues --- 0.14851 0.15581 0.15889 0.15940 0.15988 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16006 0.16020 0.16033 0.16051 Eigenvalues --- 0.16087 0.16101 0.16167 0.16371 0.16462 Eigenvalues --- 0.20382 0.21799 0.21894 0.21959 0.21998 Eigenvalues --- 0.21999 0.22008 0.22011 0.22038 0.22060 Eigenvalues --- 0.22191 0.22353 0.23166 0.23439 0.23473 Eigenvalues --- 0.23875 0.23965 0.24673 0.24803 0.25060 Eigenvalues --- 0.25875 0.26490 0.27302 0.27599 0.28800 Eigenvalues --- 0.29002 0.30119 0.31651 0.31810 0.31862 Eigenvalues --- 0.32102 0.32160 0.32190 0.32239 0.32351 Eigenvalues --- 0.32386 0.32540 0.33244 0.33249 0.33255 Eigenvalues --- 0.33260 0.33262 0.33266 0.33270 0.33272 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33421 Eigenvalues --- 0.33484 0.33628 0.33686 0.33806 0.34099 Eigenvalues --- 0.36948 0.39149 0.43262 0.50074 0.50447 Eigenvalues --- 0.50516 0.50540 0.50600 0.50685 0.51017 Eigenvalues --- 0.51268 0.52098 0.54152 0.55818 0.55998 Eigenvalues --- 0.56451 0.56553 0.56589 0.56703 0.56718 Eigenvalues --- 0.56740 0.56759 0.56770 0.56797 0.56856 Eigenvalues --- 0.56868 0.57083 0.57830 0.99700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.20558902D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15852 0.84148 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00848123 RMS(Int)= 0.00004037 Iteration 2 RMS(Cart)= 0.00006694 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16300 -0.00004 0.00057 -0.00038 0.00019 3.16319 R2 4.04176 -0.00006 -0.00087 -0.00078 -0.00165 4.04010 R3 3.48226 -0.00003 0.00041 -0.00038 0.00003 3.48229 R4 3.59780 -0.00001 0.00008 0.00003 0.00011 3.59791 R5 3.52286 0.00002 -0.00025 0.00039 0.00014 3.52301 R6 2.76802 0.00001 -0.00059 0.00005 -0.00054 2.76748 R7 2.85796 0.00000 0.00018 0.00004 0.00022 2.85817 R8 2.06592 -0.00001 0.00002 0.00003 0.00006 2.06597 R9 2.85477 -0.00001 -0.00009 0.00024 0.00015 2.85492 R10 2.79464 0.00003 0.00040 -0.00018 0.00022 2.79486 R11 2.05868 0.00001 0.00007 -0.00002 0.00005 2.05873 R12 2.30330 0.00003 -0.00007 0.00009 0.00002 2.30332 R13 2.58143 -0.00002 0.00001 -0.00017 -0.00016 2.58127 R14 2.72658 0.00001 0.00006 -0.00001 0.00005 2.72664 R15 2.86834 0.00000 -0.00000 -0.00000 -0.00001 2.86833 R16 2.06852 0.00000 -0.00003 0.00005 0.00002 2.06854 R17 2.06913 -0.00000 -0.00001 -0.00002 -0.00002 2.06911 R18 2.06978 0.00000 -0.00000 -0.00000 -0.00000 2.06978 R19 2.06916 0.00000 -0.00001 0.00001 0.00000 2.06917 R20 2.07056 0.00000 -0.00001 0.00001 0.00000 2.07056 R21 2.64783 -0.00001 -0.00012 -0.00018 -0.00030 2.64753 R22 2.64546 0.00002 0.00012 0.00012 0.00024 2.64570 R23 2.63527 0.00002 0.00010 0.00016 0.00026 2.63553 R24 2.05290 0.00000 -0.00015 0.00007 -0.00008 2.05282 R25 2.63980 -0.00003 -0.00011 -0.00011 -0.00022 2.63957 R26 2.05431 0.00000 0.00001 0.00000 0.00001 2.05432 R27 2.63687 0.00003 0.00007 0.00016 0.00023 2.63710 R28 2.05380 -0.00000 -0.00001 0.00001 0.00000 2.05380 R29 2.63748 -0.00002 -0.00011 -0.00011 -0.00022 2.63726 R30 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R31 2.05545 0.00000 0.00002 0.00001 0.00003 2.05548 R32 2.64987 -0.00001 -0.00008 0.00007 -0.00001 2.64986 R33 2.64783 0.00002 -0.00009 0.00012 0.00003 2.64786 R34 2.63426 0.00001 -0.00002 0.00005 0.00003 2.63430 R35 2.05284 0.00000 -0.00002 0.00005 0.00003 2.05287 R36 2.63777 0.00000 0.00001 -0.00002 -0.00000 2.63776 R37 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R38 2.63710 0.00001 -0.00002 0.00003 0.00001 2.63712 R39 2.05344 0.00000 -0.00001 0.00001 0.00001 2.05345 R40 2.63985 -0.00001 0.00001 -0.00002 -0.00001 2.63984 R41 2.05415 0.00000 -0.00001 0.00002 0.00001 2.05415 R42 2.05056 0.00001 -0.00003 0.00006 0.00002 2.05059 R43 2.65381 0.00006 -0.00019 0.00027 0.00008 2.65388 R44 2.65548 -0.00002 0.00025 -0.00031 -0.00005 2.65543 R45 2.64206 -0.00002 0.00015 -0.00019 -0.00004 2.64202 R46 2.04686 -0.00001 0.00003 -0.00006 -0.00003 2.04683 R47 2.63467 0.00003 -0.00020 0.00025 0.00005 2.63472 R48 2.05469 0.00000 -0.00000 0.00001 0.00001 2.05469 R49 2.63859 -0.00003 0.00023 -0.00030 -0.00007 2.63851 R50 2.05418 0.00000 -0.00001 0.00002 0.00001 2.05419 R51 2.63509 0.00003 -0.00023 0.00030 0.00007 2.63515 R52 2.05444 0.00000 -0.00001 0.00001 0.00001 2.05445 R53 2.05337 0.00002 0.00006 -0.00004 0.00001 2.05338 R54 2.65229 -0.00003 0.00003 -0.00010 -0.00008 2.65222 R55 2.65761 0.00002 -0.00015 0.00019 0.00005 2.65766 R56 2.63960 0.00003 -0.00014 0.00019 0.00005 2.63965 R57 2.04803 0.00000 0.00001 -0.00001 0.00000 2.04804 R58 2.63406 -0.00002 0.00011 -0.00016 -0.00005 2.63401 R59 2.05357 0.00000 -0.00001 0.00001 0.00001 2.05358 R60 2.63978 0.00003 -0.00016 0.00021 0.00005 2.63984 R61 2.05372 0.00000 -0.00000 0.00001 0.00001 2.05373 R62 2.63420 -0.00002 0.00015 -0.00020 -0.00005 2.63415 R63 2.05373 0.00000 -0.00001 0.00001 0.00001 2.05374 R64 2.05034 0.00001 -0.00000 0.00000 0.00000 2.05034 A1 1.26003 0.00001 0.00004 0.00016 0.00020 1.26023 A2 2.05162 0.00001 -0.00138 0.00175 0.00038 2.05200 A3 1.55777 0.00003 -0.00008 0.00019 0.00011 1.55788 A4 2.23453 -0.00000 0.00100 -0.00123 -0.00023 2.23430 A5 1.65116 -0.00000 -0.00029 0.00029 -0.00000 1.65116 A6 2.81430 0.00004 0.00004 0.00030 0.00034 2.81464 A7 1.61961 -0.00000 0.00065 -0.00051 0.00013 1.61974 A8 1.68412 -0.00002 -0.00059 0.00033 -0.00026 1.68386 A9 1.97146 -0.00001 0.00049 -0.00056 -0.00006 1.97139 A10 1.68796 -0.00002 0.00011 -0.00033 -0.00022 1.68775 A11 1.81748 0.00001 -0.00025 -0.00005 -0.00030 1.81718 A12 1.74179 -0.00003 0.00002 -0.00018 -0.00016 1.74163 A13 1.87763 0.00002 0.00027 -0.00013 0.00014 1.87778 A14 1.94000 -0.00003 0.00072 -0.00030 0.00042 1.94042 A15 1.92908 -0.00002 -0.00059 0.00038 -0.00021 1.92887 A16 2.04388 0.00007 -0.00020 0.00005 -0.00016 2.04373 A17 1.91900 -0.00001 -0.00013 0.00012 -0.00001 1.91899 A18 1.45970 0.00002 0.00007 0.00010 0.00017 1.45987 A19 2.07172 0.00002 0.00026 0.00066 0.00092 2.07264 A20 1.92029 -0.00002 0.00004 -0.00043 -0.00039 1.91991 A21 2.01777 -0.00001 -0.00041 0.00024 -0.00017 2.01760 A22 1.99675 -0.00000 0.00015 -0.00042 -0.00026 1.99649 A23 1.95106 0.00000 -0.00006 -0.00012 -0.00018 1.95089 A24 2.20323 -0.00001 -0.00002 -0.00010 -0.00012 2.20311 A25 1.94762 0.00001 0.00012 -0.00003 0.00010 1.94772 A26 2.13155 0.00000 -0.00009 0.00013 0.00004 2.13158 A27 2.01870 0.00001 -0.00002 0.00009 0.00007 2.01877 A28 1.87766 -0.00000 -0.00003 0.00002 -0.00000 1.87765 A29 1.90124 -0.00000 -0.00009 0.00010 0.00000 1.90125 A30 1.90003 0.00000 -0.00001 -0.00004 -0.00005 1.89998 A31 1.95222 0.00000 0.00004 -0.00003 0.00001 1.95223 A32 1.95415 0.00000 0.00003 0.00001 0.00003 1.95418 A33 1.87760 -0.00000 0.00006 -0.00005 0.00001 1.87760 A34 1.93797 -0.00000 -0.00011 0.00013 0.00002 1.93799 A35 1.93657 0.00000 0.00012 -0.00014 -0.00002 1.93654 A36 1.91848 -0.00000 -0.00001 0.00000 -0.00000 1.91847 A37 1.89069 0.00000 -0.00002 0.00004 0.00002 1.89071 A38 1.88837 0.00000 -0.00002 0.00002 0.00001 1.88837 A39 1.89038 -0.00000 0.00004 -0.00005 -0.00002 1.89036 A40 2.12581 -0.00001 0.00070 -0.00015 0.00056 2.12636 A41 2.08374 0.00001 -0.00082 0.00012 -0.00070 2.08304 A42 2.07313 0.00000 0.00005 0.00011 0.00016 2.07329 A43 2.10383 -0.00000 -0.00009 -0.00002 -0.00011 2.10373 A44 2.08928 0.00001 -0.00013 -0.00003 -0.00016 2.08912 A45 2.09004 -0.00001 0.00021 0.00007 0.00027 2.09031 A46 2.09929 -0.00000 0.00011 -0.00006 0.00004 2.09934 A47 2.08902 -0.00000 -0.00010 0.00002 -0.00008 2.08893 A48 2.09488 0.00000 -0.00000 0.00004 0.00004 2.09491 A49 2.08675 0.00000 -0.00008 0.00007 -0.00002 2.08673 A50 2.09787 0.00000 0.00005 0.00002 0.00007 2.09793 A51 2.09856 -0.00001 0.00003 -0.00009 -0.00005 2.09851 A52 2.09567 0.00000 0.00005 -0.00002 0.00004 2.09570 A53 2.09733 -0.00000 0.00002 -0.00008 -0.00006 2.09727 A54 2.09016 0.00000 -0.00008 0.00010 0.00002 2.09018 A55 2.10766 -0.00001 -0.00004 -0.00007 -0.00011 2.10754 A56 2.08316 0.00000 0.00004 -0.00005 -0.00000 2.08315 A57 2.09237 0.00000 -0.00000 0.00012 0.00012 2.09249 A58 2.04235 0.00004 -0.00026 0.00040 0.00014 2.04249 A59 2.15866 -0.00005 0.00023 -0.00038 -0.00016 2.15850 A60 2.08204 0.00001 0.00003 -0.00001 0.00001 2.08205 A61 2.10031 -0.00001 -0.00003 0.00003 0.00001 2.10032 A62 2.09298 -0.00000 -0.00009 0.00007 -0.00002 2.09296 A63 2.08990 0.00001 0.00012 -0.00011 0.00001 2.08991 A64 2.09833 -0.00000 0.00002 -0.00004 -0.00002 2.09831 A65 2.08715 0.00000 0.00002 -0.00002 0.00000 2.08716 A66 2.09770 0.00000 -0.00004 0.00006 0.00002 2.09772 A67 2.08887 0.00000 -0.00001 0.00002 0.00001 2.08888 A68 2.09722 -0.00000 -0.00004 0.00005 0.00001 2.09723 A69 2.09709 -0.00000 0.00006 -0.00007 -0.00002 2.09707 A70 2.09999 -0.00000 -0.00004 0.00006 0.00002 2.10001 A71 2.09743 -0.00000 0.00004 -0.00006 -0.00002 2.09741 A72 2.08575 0.00000 0.00001 -0.00000 0.00000 2.08575 A73 2.09680 -0.00001 0.00003 -0.00006 -0.00003 2.09677 A74 2.10205 -0.00000 -0.00007 0.00005 -0.00002 2.10203 A75 2.08425 0.00001 0.00004 0.00001 0.00005 2.08430 A76 2.15402 0.00004 0.00041 -0.00015 0.00026 2.15428 A77 2.07301 -0.00003 -0.00037 0.00019 -0.00018 2.07284 A78 2.05579 -0.00001 -0.00003 -0.00004 -0.00007 2.05572 A79 2.11119 -0.00000 0.00001 0.00003 0.00003 2.11122 A80 2.08609 0.00000 -0.00001 0.00004 0.00003 2.08612 A81 2.08586 0.00000 0.00000 -0.00006 -0.00006 2.08580 A82 2.10151 0.00000 0.00002 -0.00002 0.00000 2.10151 A83 2.08542 0.00000 -0.00012 0.00017 0.00005 2.08547 A84 2.09625 -0.00001 0.00009 -0.00015 -0.00005 2.09620 A85 2.08336 0.00000 -0.00000 -0.00001 -0.00001 2.08334 A86 2.10050 -0.00000 0.00008 -0.00011 -0.00003 2.10047 A87 2.09933 0.00000 -0.00008 0.00012 0.00004 2.09937 A88 2.09594 0.00000 -0.00002 0.00002 -0.00000 2.09593 A89 2.09750 0.00000 -0.00006 0.00009 0.00003 2.09753 A90 2.08974 -0.00000 0.00009 -0.00011 -0.00003 2.08972 A91 2.11858 0.00001 0.00003 0.00002 0.00005 2.11864 A92 2.09314 -0.00000 -0.00007 0.00009 0.00001 2.09315 A93 2.07144 -0.00001 0.00005 -0.00011 -0.00006 2.07138 A94 2.10674 0.00006 -0.00017 0.00032 0.00015 2.10689 A95 2.10591 -0.00007 0.00002 -0.00016 -0.00014 2.10577 A96 2.06983 0.00001 0.00014 -0.00017 -0.00003 2.06980 A97 2.10547 -0.00001 -0.00004 0.00005 0.00001 2.10548 A98 2.09603 0.00001 -0.00001 0.00005 0.00005 2.09608 A99 2.08168 -0.00000 0.00005 -0.00011 -0.00006 2.08163 A100 2.09893 0.00000 -0.00004 0.00005 0.00001 2.09894 A101 2.08568 -0.00001 0.00011 -0.00015 -0.00004 2.08564 A102 2.09854 0.00000 -0.00007 0.00010 0.00003 2.09857 A103 2.08707 0.00000 0.00005 -0.00006 -0.00001 2.08706 A104 2.09847 0.00000 -0.00008 0.00010 0.00003 2.09850 A105 2.09760 -0.00000 0.00003 -0.00004 -0.00002 2.09759 A106 2.09981 -0.00001 0.00002 -0.00004 -0.00002 2.09978 A107 2.09710 -0.00000 -0.00000 -0.00001 -0.00001 2.09708 A108 2.08610 0.00001 -0.00002 0.00005 0.00003 2.08614 A109 2.10427 0.00000 -0.00013 0.00017 0.00004 2.10430 A110 2.09873 -0.00001 0.00020 -0.00028 -0.00008 2.09866 A111 2.08009 0.00001 -0.00006 0.00011 0.00004 2.08013 D1 -0.06025 0.00000 -0.00093 0.00028 -0.00064 -0.06089 D2 1.43805 -0.00000 -0.00076 0.00008 -0.00067 1.43737 D3 3.12989 -0.00000 -0.00154 0.00064 -0.00089 3.12900 D4 -1.44382 -0.00000 -0.00136 0.00026 -0.00110 -1.44493 D5 0.05693 -0.00000 0.00086 -0.00027 0.00060 0.05753 D6 2.07750 -0.00001 0.00047 0.00015 0.00062 2.07812 D7 -1.92740 -0.00000 0.00067 0.00016 0.00083 -1.92657 D8 -1.99354 -0.00001 0.00222 -0.00201 0.00021 -1.99332 D9 0.02703 -0.00002 0.00183 -0.00159 0.00024 0.02727 D10 2.30531 -0.00002 0.00203 -0.00158 0.00045 2.30576 D11 0.20844 0.00001 -0.00103 0.00100 -0.00003 0.20841 D12 2.22901 0.00000 -0.00143 0.00142 -0.00000 2.22901 D13 -1.77589 0.00000 -0.00122 0.00143 0.00020 -1.77568 D14 2.31203 -0.00001 0.00168 -0.00142 0.00026 2.31230 D15 -1.95059 -0.00001 0.00129 -0.00100 0.00029 -1.95030 D16 0.32770 -0.00001 0.00149 -0.00099 0.00050 0.32820 D17 0.29335 0.00000 0.00240 -0.00296 -0.00056 0.29279 D18 -2.83012 0.00001 0.00308 -0.00336 -0.00027 -2.83039 D19 1.55527 0.00001 0.00240 -0.00276 -0.00037 1.55490 D20 -1.56820 0.00001 0.00308 -0.00316 -0.00008 -1.56828 D21 -1.32204 -0.00003 0.00299 -0.00359 -0.00060 -1.32264 D22 1.83768 -0.00003 0.00367 -0.00399 -0.00031 1.83736 D23 -3.06973 0.00000 0.00304 -0.00327 -0.00023 -3.06996 D24 0.08998 0.00000 0.00372 -0.00367 0.00006 0.09004 D25 0.31899 -0.00000 -0.00215 -0.00019 -0.00235 0.31665 D26 -2.85208 -0.00001 -0.00168 -0.00028 -0.00196 -2.85404 D27 0.17477 -0.00001 -0.00035 -0.00141 -0.00176 0.17302 D28 -2.99630 -0.00001 0.00012 -0.00149 -0.00137 -2.99767 D29 2.37236 0.00001 -0.00357 0.00161 -0.00196 2.37039 D30 -0.79872 0.00001 -0.00310 0.00152 -0.00158 -0.80030 D31 -1.91906 -0.00000 -0.00316 0.00104 -0.00211 -1.92117 D32 1.19305 -0.00001 -0.00268 0.00096 -0.00173 1.19132 D33 -1.15045 -0.00000 -0.00045 0.00113 0.00068 -1.14977 D34 1.94993 -0.00000 -0.00049 0.00086 0.00037 1.95030 D35 -2.36319 -0.00001 -0.00078 0.00104 0.00026 -2.36293 D36 0.73719 -0.00001 -0.00083 0.00077 -0.00005 0.73714 D37 2.24101 -0.00001 -0.00079 0.00100 0.00021 2.24122 D38 -0.94179 -0.00001 -0.00084 0.00073 -0.00010 -0.94190 D39 0.49582 0.00002 -0.00028 0.00089 0.00061 0.49643 D40 -2.68698 0.00002 -0.00033 0.00062 0.00030 -2.68669 D41 0.08236 -0.00000 0.00125 -0.00040 0.00084 0.08321 D42 -1.93071 0.00002 0.00180 -0.00070 0.00109 -1.92962 D43 2.25069 0.00004 0.00136 -0.00059 0.00077 2.25145 D44 -0.06286 0.00000 -0.00098 0.00030 -0.00068 -0.06354 D45 -2.13703 -0.00002 -0.00125 -0.00051 -0.00176 -2.13879 D46 1.84184 -0.00001 -0.00090 -0.00014 -0.00104 1.84081 D47 1.91069 0.00001 -0.00087 0.00021 -0.00067 1.91003 D48 -0.16348 -0.00002 -0.00114 -0.00061 -0.00175 -0.16523 D49 -2.46779 -0.00000 -0.00079 -0.00023 -0.00103 -2.46881 D50 -2.15700 0.00003 -0.00177 0.00077 -0.00101 -2.15801 D51 2.05201 0.00000 -0.00204 -0.00005 -0.00209 2.04992 D52 -0.25230 0.00002 -0.00169 0.00033 -0.00137 -0.25366 D53 -0.73734 0.00002 0.01738 0.00008 0.01746 -0.71988 D54 2.43894 0.00001 0.01959 -0.00260 0.01699 2.45593 D55 1.24827 -0.00000 0.01779 -0.00034 0.01745 1.26573 D56 -1.85863 -0.00001 0.02000 -0.00302 0.01698 -1.84165 D57 -2.81450 0.00002 0.01667 0.00035 0.01702 -2.79748 D58 0.36178 0.00001 0.01888 -0.00233 0.01655 0.37833 D59 -1.44711 -0.00001 -0.00025 -0.00176 -0.00201 -1.44912 D60 1.65243 -0.00001 0.00002 -0.00170 -0.00168 1.65075 D61 0.24626 0.00001 -0.00027 -0.00113 -0.00140 0.24486 D62 -2.93739 0.00001 -0.00000 -0.00106 -0.00107 -2.93845 D63 2.57173 -0.00001 -0.00051 -0.00164 -0.00214 2.56959 D64 -0.61191 -0.00000 -0.00024 -0.00157 -0.00181 -0.61372 D65 -3.07048 -0.00000 -0.00021 -0.00012 -0.00033 -3.07081 D66 0.03106 -0.00000 0.00005 -0.00006 -0.00002 0.03104 D67 -3.11400 -0.00001 0.00064 -0.00169 -0.00105 -3.11506 D68 -0.99458 -0.00001 0.00062 -0.00166 -0.00105 -0.99563 D69 1.04815 -0.00001 0.00063 -0.00170 -0.00106 1.04708 D70 -1.06291 -0.00000 0.00005 -0.00013 -0.00008 -1.06298 D71 1.04086 -0.00000 0.00003 -0.00008 -0.00005 1.04081 D72 3.13138 0.00000 0.00015 -0.00024 -0.00009 3.13129 D73 3.13302 -0.00000 0.00016 -0.00024 -0.00008 3.13294 D74 -1.04640 0.00000 0.00014 -0.00020 -0.00006 -1.04645 D75 1.04412 0.00000 0.00026 -0.00036 -0.00010 1.04402 D76 1.02400 -0.00000 0.00004 -0.00015 -0.00012 1.02388 D77 3.12777 0.00000 0.00002 -0.00011 -0.00009 3.12767 D78 -1.06490 0.00000 0.00013 -0.00027 -0.00014 -1.06504 D79 -3.10275 -0.00001 0.00248 -0.00299 -0.00051 -3.10326 D80 0.04737 -0.00001 0.00434 -0.00476 -0.00043 0.04695 D81 0.00436 -0.00001 0.00026 -0.00033 -0.00006 0.00430 D82 -3.12870 -0.00000 0.00212 -0.00210 0.00002 -3.12868 D83 3.09817 0.00001 -0.00246 0.00298 0.00051 3.09869 D84 -0.04145 0.00001 -0.00237 0.00289 0.00053 -0.04093 D85 -0.00978 0.00000 -0.00034 0.00039 0.00005 -0.00973 D86 3.13377 0.00000 -0.00024 0.00030 0.00006 3.13384 D87 0.00240 0.00000 0.00004 -0.00005 -0.00001 0.00239 D88 -3.13747 0.00001 0.00029 -0.00014 0.00015 -3.13732 D89 3.13546 -0.00000 -0.00182 0.00172 -0.00010 3.13536 D90 -0.00441 0.00000 -0.00157 0.00163 0.00007 -0.00435 D91 -0.00384 0.00000 -0.00028 0.00037 0.00009 -0.00375 D92 -3.14078 0.00000 0.00025 -0.00011 0.00014 -3.14063 D93 3.13603 0.00000 -0.00053 0.00046 -0.00007 3.13596 D94 -0.00091 0.00000 0.00000 -0.00002 -0.00002 -0.00093 D95 -0.00154 -0.00001 0.00021 -0.00032 -0.00011 -0.00165 D96 -3.13466 -0.00000 0.00056 -0.00067 -0.00010 -3.13477 D97 3.13539 -0.00001 -0.00032 0.00017 -0.00016 3.13524 D98 0.00227 -0.00000 0.00003 -0.00018 -0.00015 0.00212 D99 0.00845 0.00001 0.00010 -0.00007 0.00003 0.00848 D100 -3.13512 0.00000 0.00000 0.00002 0.00002 -3.13510 D101 -3.14158 0.00000 -0.00025 0.00028 0.00003 -3.14155 D102 -0.00196 -0.00000 -0.00035 0.00037 0.00002 -0.00194 D103 -3.12390 0.00000 0.00074 -0.00036 0.00038 -3.12352 D104 0.01926 0.00000 0.00060 -0.00009 0.00051 0.01977 D105 0.00040 0.00000 0.00009 0.00002 0.00010 0.00051 D106 -3.13962 0.00000 -0.00005 0.00028 0.00024 -3.13939 D107 3.12899 -0.00000 -0.00064 0.00023 -0.00041 3.12859 D108 -0.02674 -0.00000 -0.00058 0.00016 -0.00042 -0.02716 D109 0.00591 -0.00000 0.00007 -0.00018 -0.00011 0.00580 D110 3.13336 -0.00000 0.00012 -0.00025 -0.00012 3.13324 D111 -0.00434 0.00000 -0.00017 0.00017 0.00001 -0.00433 D112 3.13594 0.00000 -0.00010 0.00012 0.00002 3.13596 D113 3.13569 -0.00000 -0.00003 -0.00009 -0.00013 3.13556 D114 -0.00722 -0.00000 0.00003 -0.00015 -0.00011 -0.00733 D115 0.00194 -0.00000 0.00009 -0.00020 -0.00010 0.00184 D116 -3.13811 -0.00000 0.00008 -0.00015 -0.00007 -3.13817 D117 -3.13833 -0.00000 0.00003 -0.00014 -0.00012 -3.13844 D118 0.00481 -0.00000 0.00002 -0.00010 -0.00008 0.00473 D119 0.00439 0.00000 0.00006 0.00003 0.00009 0.00449 D120 -3.13172 0.00000 -0.00007 0.00015 0.00008 -3.13163 D121 -3.13874 0.00000 0.00007 -0.00001 0.00006 -3.13869 D122 0.00833 0.00000 -0.00006 0.00010 0.00005 0.00838 D123 -0.00835 0.00000 -0.00014 0.00016 0.00002 -0.00833 D124 -3.13594 0.00000 -0.00020 0.00022 0.00003 -3.13592 D125 3.12780 0.00000 -0.00001 0.00004 0.00003 3.12783 D126 0.00020 0.00000 -0.00007 0.00011 0.00004 0.00024 D127 3.11462 -0.00001 0.00058 -0.00043 0.00015 3.11478 D128 -0.03690 -0.00001 0.00052 -0.00048 0.00004 -0.03686 D129 0.00224 -0.00000 0.00012 -0.00035 -0.00023 0.00201 D130 3.13391 -0.00000 0.00005 -0.00039 -0.00034 3.13356 D131 -3.11683 0.00001 -0.00050 0.00034 -0.00016 -3.11699 D132 0.03184 0.00001 -0.00040 0.00020 -0.00020 0.03164 D133 -0.00305 0.00000 -0.00004 0.00025 0.00021 -0.00284 D134 -3.13757 0.00001 0.00006 0.00011 0.00017 -3.13739 D135 -0.00031 0.00000 -0.00016 0.00025 0.00009 -0.00022 D136 3.13707 0.00000 -0.00016 0.00024 0.00008 3.13715 D137 -3.13197 0.00000 -0.00009 0.00030 0.00020 -3.13177 D138 0.00540 0.00000 -0.00009 0.00028 0.00019 0.00560 D139 -0.00090 0.00000 0.00012 -0.00005 0.00008 -0.00082 D140 3.13796 0.00000 0.00017 -0.00015 0.00002 3.13798 D141 -3.13825 0.00000 0.00012 -0.00003 0.00009 -3.13817 D142 0.00061 0.00000 0.00017 -0.00014 0.00003 0.00064 D143 0.00011 -0.00000 -0.00005 -0.00005 -0.00010 0.00001 D144 3.13869 -0.00000 0.00005 -0.00016 -0.00011 3.13858 D145 -3.13876 -0.00000 -0.00009 0.00006 -0.00004 -3.13879 D146 -0.00018 -0.00000 0.00000 -0.00005 -0.00005 -0.00023 D147 0.00192 -0.00000 0.00000 -0.00006 -0.00005 0.00187 D148 3.13652 -0.00000 -0.00009 0.00008 -0.00001 3.13651 D149 -3.13667 -0.00000 -0.00009 0.00005 -0.00004 -3.13671 D150 -0.00207 -0.00000 -0.00019 0.00019 0.00001 -0.00207 D151 3.10700 -0.00000 0.00030 -0.00059 -0.00029 3.10672 D152 -0.03542 -0.00000 0.00039 -0.00058 -0.00019 -0.03560 D153 0.00578 -0.00000 0.00035 -0.00032 0.00002 0.00581 D154 -3.13664 0.00000 0.00043 -0.00031 0.00012 -3.13651 D155 -3.14107 0.00000 -0.00025 0.00055 0.00030 -3.14078 D156 -0.01418 0.00000 -0.00028 0.00056 0.00027 -0.01391 D157 -0.03983 0.00000 -0.00030 0.00030 -0.00001 -0.03984 D158 3.08706 0.00000 -0.00033 0.00030 -0.00003 3.08703 D159 0.02587 0.00000 -0.00015 0.00012 -0.00003 0.02584 D160 -3.12519 0.00000 0.00001 0.00002 0.00003 -3.12516 D161 -3.11490 -0.00000 -0.00023 0.00011 -0.00012 -3.11503 D162 0.01722 -0.00000 -0.00007 0.00001 -0.00007 0.01716 D163 -0.02359 -0.00000 -0.00010 0.00011 0.00001 -0.02358 D164 3.12751 0.00000 -0.00020 0.00030 0.00010 3.12762 D165 3.12754 -0.00000 -0.00026 0.00021 -0.00005 3.12749 D166 -0.00455 -0.00000 -0.00036 0.00041 0.00005 -0.00450 D167 -0.01042 -0.00000 0.00014 -0.00013 0.00001 -0.01041 D168 -3.13160 -0.00000 0.00028 -0.00028 0.00000 -3.13160 D169 3.12167 -0.00000 0.00024 -0.00032 -0.00008 3.12158 D170 0.00049 -0.00000 0.00037 -0.00047 -0.00010 0.00039 D171 0.04253 -0.00000 0.00006 -0.00007 -0.00001 0.04252 D172 -3.08452 -0.00000 0.00009 -0.00008 0.00001 -3.08451 D173 -3.11935 -0.00000 -0.00007 0.00007 -0.00000 -3.11935 D174 0.03679 -0.00000 -0.00004 0.00007 0.00002 0.03681 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.051322 0.001800 NO RMS Displacement 0.008484 0.001200 NO Predicted change in Energy=-6.030238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.424528 -0.494061 -0.159560 2 8 0 0.802488 -0.951988 -1.201979 3 6 0 1.757747 0.156208 -1.137946 4 6 0 1.105102 0.996457 -0.062942 5 6 0 0.771754 2.384170 -0.450890 6 8 0 0.748020 2.829041 -1.585423 7 8 0 0.428450 3.140645 0.633406 8 6 0 -0.002070 4.487241 0.344930 9 6 0 -0.298533 5.167398 1.669084 10 1 0 -1.097366 4.647011 2.208249 11 1 0 0.591202 5.187259 2.306976 12 1 0 -0.620045 6.200210 1.494522 13 1 0 0.789084 5.001991 -0.209424 14 1 0 -0.885210 4.445782 -0.300984 15 1 0 1.604195 0.956066 0.904602 16 1 0 1.727712 0.674278 -2.100199 17 6 0 3.156889 -0.344338 -0.865462 18 6 0 3.409233 -1.365394 0.060067 19 6 0 4.715854 -1.775437 0.324045 20 6 0 5.790288 -1.169142 -0.330976 21 6 0 5.547895 -0.152441 -1.255617 22 6 0 4.239330 0.252130 -1.523236 23 1 0 4.053460 1.040721 -2.248974 24 1 0 6.376247 0.321756 -1.775681 25 1 0 6.807922 -1.490316 -0.124929 26 1 0 4.895594 -2.571786 1.041892 27 1 0 2.579533 -1.846685 0.569980 28 6 0 -1.710367 0.655401 -0.808469 29 6 0 -1.798896 0.791554 -2.201279 30 6 0 -2.732583 1.659039 -2.766044 31 6 0 -3.591281 2.396003 -1.948789 32 6 0 -3.509652 2.262289 -0.562108 33 6 0 -2.570716 1.400058 0.009216 34 1 0 -2.523505 1.303324 1.088989 35 1 0 -4.180682 2.825380 0.081508 36 1 0 -4.320863 3.069533 -2.390201 37 1 0 -2.787039 1.758976 -3.846538 38 1 0 -1.138248 0.217574 -2.844865 39 6 0 -1.347275 -2.106284 -0.576968 40 6 0 -0.728224 -3.222799 -1.162151 41 6 0 -1.448973 -4.393193 -1.417826 42 6 0 -2.802784 -4.473161 -1.094269 43 6 0 -3.433481 -3.372627 -0.510713 44 6 0 -2.711622 -2.207033 -0.256076 45 1 0 -3.226388 -1.362738 0.194352 46 1 0 -4.489257 -3.419544 -0.255632 47 1 0 -3.363045 -5.382458 -1.296562 48 1 0 -0.946613 -5.241903 -1.875581 49 1 0 0.320670 -3.173422 -1.427799 50 6 0 -0.486076 -0.681893 1.694227 51 6 0 -0.531581 -1.954302 2.284731 52 6 0 -0.535771 -2.094284 3.674536 53 6 0 -0.525755 -0.966862 4.494087 54 6 0 -0.482846 0.304669 3.917184 55 6 0 -0.437681 0.447201 2.531295 56 1 0 -0.350791 1.440808 2.104203 57 1 0 -0.465310 1.189828 4.547503 58 1 0 -0.542142 -1.076063 5.575249 59 1 0 -0.555799 -3.088797 4.112110 60 1 0 -0.564621 -2.841220 1.662757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322931 0.1221272 0.0963026 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.6757381390 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000251 0.000153 0.002543 Ang= -0.29 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34496312 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000036149 -0.000042575 0.000009737 2 8 -0.000008670 0.000027574 -0.000043159 3 6 0.000089717 0.000004675 0.000014288 4 6 -0.000083574 0.000011196 -0.000015085 5 6 0.000010129 -0.000015253 -0.000013820 6 8 -0.000002618 -0.000006565 -0.000002768 7 8 0.000016315 0.000005440 0.000025009 8 6 -0.000019883 -0.000011635 -0.000012378 9 6 0.000005068 0.000004594 0.000004608 10 1 -0.000002116 -0.000001438 0.000004971 11 1 0.000002048 0.000002033 -0.000005047 12 1 -0.000000654 0.000000747 0.000000776 13 1 0.000002830 0.000008476 0.000000095 14 1 0.000004154 -0.000001120 0.000002691 15 1 -0.000002422 0.000005664 -0.000003068 16 1 0.000008972 0.000018032 -0.000011421 17 6 -0.000058890 -0.000046499 0.000053510 18 6 0.000015874 0.000000780 -0.000035835 19 6 0.000014032 0.000001655 -0.000006054 20 6 -0.000005736 0.000009822 -0.000005731 21 6 0.000014850 -0.000004577 -0.000018524 22 6 -0.000002156 0.000005813 0.000013167 23 1 -0.000000482 0.000002301 0.000003193 24 1 -0.000001962 0.000001684 0.000000178 25 1 -0.000007611 -0.000004244 0.000008607 26 1 -0.000003682 -0.000002645 0.000000825 27 1 -0.000003398 0.000007086 0.000025179 28 6 -0.000005563 -0.000016355 0.000032769 29 6 0.000006354 0.000010693 -0.000002818 30 6 0.000000463 -0.000003623 -0.000001653 31 6 0.000000564 -0.000002571 -0.000001368 32 6 -0.000003970 0.000006225 -0.000003536 33 6 0.000004022 0.000000133 -0.000015652 34 1 -0.000003175 0.000004067 0.000002131 35 1 0.000002919 -0.000000680 0.000001705 36 1 0.000001696 0.000000113 0.000001736 37 1 0.000000018 0.000000633 -0.000001447 38 1 0.000001046 0.000001009 -0.000003032 39 6 0.000026363 -0.000010508 -0.000032706 40 6 -0.000031565 0.000016534 0.000037637 41 6 0.000012535 -0.000002034 -0.000001363 42 6 -0.000003963 -0.000006236 -0.000008880 43 6 -0.000007016 0.000000691 -0.000000310 44 6 0.000002103 0.000024471 0.000007763 45 1 0.000004028 -0.000018129 -0.000010572 46 1 0.000003077 -0.000001094 -0.000000593 47 1 0.000001249 0.000003497 -0.000000413 48 1 0.000000524 -0.000002343 -0.000000469 49 1 -0.000000043 -0.000004018 -0.000004241 50 6 -0.000044508 0.000062224 0.000017139 51 6 0.000013507 -0.000042425 0.000005262 52 6 0.000006398 0.000012181 -0.000017134 53 6 -0.000009629 0.000006939 0.000010270 54 6 0.000003707 -0.000010363 0.000002621 55 6 0.000011827 -0.000010056 -0.000010206 56 1 0.000000397 -0.000001670 -0.000000859 57 1 -0.000001081 0.000003868 0.000000959 58 1 -0.000001844 -0.000003177 -0.000001693 59 1 0.000000769 -0.000000623 0.000003473 60 1 -0.000007495 0.000001607 0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089717 RMS 0.000017347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039907 RMS 0.000008109 Search for a local minimum. Step number 29 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= -1.72D-06 DEPred=-6.03D-07 R= 2.86D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 2.5128D+00 1.2853D-01 Trust test= 2.86D+00 RLast= 4.28D-02 DXMaxT set to 1.49D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00223 0.00304 0.00330 0.00505 Eigenvalues --- 0.00617 0.00702 0.01067 0.01344 0.01601 Eigenvalues --- 0.01771 0.01842 0.01993 0.02211 0.02279 Eigenvalues --- 0.02403 0.02586 0.02723 0.02805 0.02835 Eigenvalues --- 0.02841 0.02845 0.02848 0.02851 0.02852 Eigenvalues --- 0.02854 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02858 0.02859 0.02860 0.02861 0.02861 Eigenvalues --- 0.02862 0.02862 0.02863 0.02863 0.02864 Eigenvalues --- 0.02866 0.02868 0.02878 0.02887 0.02904 Eigenvalues --- 0.02956 0.03173 0.03414 0.03660 0.04419 Eigenvalues --- 0.04527 0.05117 0.05476 0.05519 0.05557 Eigenvalues --- 0.05707 0.06149 0.06378 0.07369 0.08465 Eigenvalues --- 0.09449 0.11381 0.13038 0.13567 0.13847 Eigenvalues --- 0.14638 0.15574 0.15883 0.15924 0.15988 Eigenvalues --- 0.15994 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16008 0.16025 0.16034 0.16059 Eigenvalues --- 0.16088 0.16140 0.16167 0.16385 0.16514 Eigenvalues --- 0.20574 0.21475 0.21898 0.21950 0.21999 Eigenvalues --- 0.22000 0.22008 0.22016 0.22024 0.22066 Eigenvalues --- 0.22152 0.22304 0.23166 0.23461 0.23480 Eigenvalues --- 0.23851 0.23941 0.24716 0.24887 0.25037 Eigenvalues --- 0.25869 0.26527 0.27278 0.27636 0.28811 Eigenvalues --- 0.29006 0.29930 0.31755 0.31811 0.31865 Eigenvalues --- 0.32117 0.32160 0.32187 0.32236 0.32341 Eigenvalues --- 0.32395 0.32542 0.33244 0.33250 0.33255 Eigenvalues --- 0.33260 0.33262 0.33266 0.33270 0.33272 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33438 Eigenvalues --- 0.33491 0.33631 0.33696 0.33865 0.34102 Eigenvalues --- 0.36890 0.38558 0.43262 0.49783 0.50443 Eigenvalues --- 0.50504 0.50545 0.50584 0.50710 0.50946 Eigenvalues --- 0.51214 0.51900 0.53718 0.55806 0.56020 Eigenvalues --- 0.56456 0.56568 0.56617 0.56703 0.56720 Eigenvalues --- 0.56756 0.56763 0.56772 0.56797 0.56860 Eigenvalues --- 0.56884 0.57080 0.57908 0.99663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.65429474D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 27 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38773 0.20218 0.00077 0.40933 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01142555 RMS(Int)= 0.00006397 Iteration 2 RMS(Cart)= 0.00010682 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16319 -0.00002 0.00057 0.00000 0.00057 3.16376 R2 4.04010 -0.00003 -0.00154 0.00000 -0.00154 4.03856 R3 3.48229 -0.00001 0.00038 0.00000 0.00038 3.48267 R4 3.59791 -0.00001 0.00011 0.00000 0.00011 3.59802 R5 3.52301 0.00001 -0.00004 0.00000 -0.00004 3.52297 R6 2.76748 0.00002 -0.00059 0.00000 -0.00059 2.76689 R7 2.85817 0.00000 0.00022 0.00000 0.00022 2.85839 R8 2.06597 -0.00002 0.00002 0.00000 0.00002 2.06600 R9 2.85492 -0.00001 -0.00005 0.00000 -0.00005 2.85487 R10 2.79486 0.00002 0.00041 0.00000 0.00041 2.79528 R11 2.05873 0.00000 0.00008 0.00000 0.00008 2.05881 R12 2.30332 0.00000 -0.00007 0.00000 -0.00007 2.30325 R13 2.58127 -0.00002 -0.00004 0.00000 -0.00004 2.58123 R14 2.72664 -0.00000 0.00009 0.00000 0.00009 2.72673 R15 2.86833 -0.00000 -0.00001 0.00000 -0.00001 2.86832 R16 2.06854 -0.00000 -0.00003 0.00000 -0.00003 2.06851 R17 2.06911 -0.00000 -0.00001 0.00000 -0.00001 2.06910 R18 2.06978 -0.00000 0.00000 0.00000 0.00000 2.06978 R19 2.06917 0.00000 -0.00001 0.00000 -0.00001 2.06915 R20 2.07056 -0.00000 -0.00001 0.00000 -0.00001 2.07055 R21 2.64753 0.00001 -0.00017 0.00000 -0.00017 2.64736 R22 2.64570 0.00001 0.00016 0.00000 0.00016 2.64586 R23 2.63553 -0.00000 0.00015 0.00000 0.00015 2.63567 R24 2.05282 -0.00001 -0.00019 0.00000 -0.00019 2.05262 R25 2.63957 -0.00001 -0.00015 0.00000 -0.00015 2.63942 R26 2.05432 -0.00000 0.00001 0.00000 0.00001 2.05432 R27 2.63710 0.00000 0.00011 0.00000 0.00011 2.63721 R28 2.05380 -0.00000 -0.00001 0.00000 -0.00001 2.05379 R29 2.63726 -0.00001 -0.00015 0.00000 -0.00015 2.63712 R30 2.05407 -0.00000 -0.00000 0.00000 -0.00000 2.05407 R31 2.05548 -0.00000 0.00004 0.00000 0.00004 2.05552 R32 2.64986 -0.00001 -0.00007 0.00000 -0.00007 2.64979 R33 2.64786 0.00001 -0.00008 0.00000 -0.00008 2.64778 R34 2.63430 0.00000 -0.00002 0.00000 -0.00002 2.63428 R35 2.05287 -0.00000 -0.00001 0.00000 -0.00001 2.05285 R36 2.63776 0.00000 0.00002 0.00000 0.00002 2.63778 R37 2.05313 -0.00000 0.00000 0.00000 0.00000 2.05314 R38 2.63712 0.00000 -0.00002 0.00000 -0.00002 2.63710 R39 2.05345 -0.00000 -0.00001 0.00000 -0.00001 2.05344 R40 2.63984 -0.00000 0.00001 0.00000 0.00001 2.63986 R41 2.05415 -0.00000 -0.00001 0.00000 -0.00001 2.05415 R42 2.05059 0.00000 -0.00003 0.00000 -0.00003 2.05055 R43 2.65388 0.00003 -0.00019 0.00000 -0.00019 2.65369 R44 2.65543 -0.00000 0.00023 0.00000 0.00023 2.65566 R45 2.64202 -0.00001 0.00016 0.00000 0.00016 2.64218 R46 2.04683 -0.00000 0.00003 0.00000 0.00003 2.04686 R47 2.63472 0.00001 -0.00019 0.00000 -0.00019 2.63453 R48 2.05469 -0.00000 -0.00000 0.00000 -0.00000 2.05469 R49 2.63851 -0.00000 0.00022 0.00000 0.00022 2.63873 R50 2.05419 -0.00000 -0.00001 0.00000 -0.00001 2.05418 R51 2.63515 0.00000 -0.00022 0.00000 -0.00022 2.63493 R52 2.05445 -0.00000 -0.00001 0.00000 -0.00001 2.05444 R53 2.05338 0.00002 0.00006 0.00000 0.00006 2.05344 R54 2.65222 -0.00003 -0.00001 0.00000 -0.00001 2.65221 R55 2.65766 0.00001 -0.00013 0.00000 -0.00013 2.65752 R56 2.63965 0.00001 -0.00011 0.00000 -0.00011 2.63954 R57 2.04804 0.00001 0.00001 0.00000 0.00001 2.04805 R58 2.63401 -0.00001 0.00009 0.00000 0.00009 2.63411 R59 2.05358 -0.00000 -0.00001 0.00000 -0.00001 2.05357 R60 2.63984 0.00001 -0.00014 0.00000 -0.00014 2.63970 R61 2.05373 -0.00000 -0.00000 0.00000 -0.00000 2.05372 R62 2.63415 -0.00000 0.00014 0.00000 0.00014 2.63429 R63 2.05374 -0.00000 -0.00000 0.00000 -0.00000 2.05374 R64 2.05034 0.00000 -0.00000 0.00000 -0.00000 2.05034 A1 1.26023 -0.00000 0.00015 0.00000 0.00015 1.26039 A2 2.05200 -0.00000 -0.00169 0.00000 -0.00169 2.05032 A3 1.55788 0.00002 -0.00007 0.00000 -0.00007 1.55781 A4 2.23430 -0.00000 0.00129 0.00000 0.00129 2.23559 A5 1.65116 -0.00001 -0.00013 0.00000 -0.00013 1.65103 A6 2.81464 0.00002 0.00013 0.00000 0.00014 2.81477 A7 1.61974 0.00001 0.00063 0.00000 0.00063 1.62037 A8 1.68386 -0.00000 -0.00068 0.00000 -0.00068 1.68318 A9 1.97139 0.00001 0.00057 0.00000 0.00057 1.97196 A10 1.68775 -0.00003 -0.00007 0.00000 -0.00007 1.68767 A11 1.81718 0.00002 -0.00041 0.00000 -0.00041 1.81677 A12 1.74163 -0.00003 -0.00007 0.00000 -0.00007 1.74155 A13 1.87778 0.00001 0.00025 0.00000 0.00025 1.87803 A14 1.94042 0.00000 0.00091 0.00000 0.00091 1.94132 A15 1.92887 -0.00001 -0.00063 0.00000 -0.00063 1.92824 A16 2.04373 0.00004 -0.00023 0.00000 -0.00023 2.04349 A17 1.91899 -0.00002 -0.00015 0.00000 -0.00014 1.91884 A18 1.45987 0.00002 0.00016 0.00000 0.00016 1.46003 A19 2.07264 -0.00001 0.00054 0.00000 0.00054 2.07318 A20 1.91991 -0.00001 0.00000 0.00000 0.00000 1.91991 A21 2.01760 -0.00001 -0.00052 0.00000 -0.00052 2.01708 A22 1.99649 -0.00001 0.00001 0.00000 0.00001 1.99651 A23 1.95089 0.00001 -0.00011 0.00000 -0.00011 1.95078 A24 2.20311 0.00000 -0.00008 0.00000 -0.00008 2.20304 A25 1.94772 -0.00000 0.00015 0.00000 0.00015 1.94787 A26 2.13158 -0.00000 -0.00006 0.00000 -0.00006 2.13153 A27 2.01877 -0.00000 -0.00003 0.00000 -0.00003 2.01875 A28 1.87765 -0.00000 -0.00003 0.00000 -0.00003 1.87762 A29 1.90125 -0.00000 -0.00010 0.00000 -0.00010 1.90115 A30 1.89998 0.00000 -0.00002 0.00000 -0.00002 1.89996 A31 1.95223 0.00000 0.00006 0.00000 0.00006 1.95229 A32 1.95418 -0.00000 0.00002 0.00000 0.00002 1.95420 A33 1.87760 0.00000 0.00007 0.00000 0.00007 1.87767 A34 1.93799 -0.00001 -0.00011 0.00000 -0.00011 1.93788 A35 1.93654 0.00001 0.00012 0.00000 0.00012 1.93666 A36 1.91847 -0.00000 -0.00001 0.00000 -0.00001 1.91846 A37 1.89071 0.00000 -0.00002 0.00000 -0.00002 1.89069 A38 1.88837 0.00000 -0.00002 0.00000 -0.00002 1.88836 A39 1.89036 -0.00000 0.00004 0.00000 0.00004 1.89040 A40 2.12636 0.00000 0.00080 0.00000 0.00080 2.12716 A41 2.08304 0.00000 -0.00091 0.00000 -0.00091 2.08213 A42 2.07329 -0.00001 0.00005 0.00000 0.00005 2.07334 A43 2.10373 0.00000 -0.00009 0.00000 -0.00009 2.10363 A44 2.08912 0.00001 -0.00019 0.00000 -0.00019 2.08892 A45 2.09031 -0.00002 0.00027 0.00000 0.00027 2.09058 A46 2.09934 0.00000 0.00012 0.00000 0.00011 2.09945 A47 2.08893 -0.00000 -0.00011 0.00000 -0.00011 2.08883 A48 2.09491 0.00000 -0.00001 0.00000 -0.00001 2.09490 A49 2.08673 -0.00000 -0.00010 0.00000 -0.00010 2.08663 A50 2.09793 0.00000 0.00007 0.00000 0.00007 2.09800 A51 2.09851 -0.00000 0.00003 0.00000 0.00003 2.09854 A52 2.09570 0.00000 0.00006 0.00000 0.00006 2.09577 A53 2.09727 -0.00000 0.00000 0.00000 0.00000 2.09727 A54 2.09018 0.00000 -0.00007 0.00000 -0.00007 2.09011 A55 2.10754 0.00000 -0.00004 0.00000 -0.00004 2.10750 A56 2.08315 0.00000 0.00002 0.00000 0.00002 2.08317 A57 2.09249 -0.00000 0.00003 0.00000 0.00003 2.09251 A58 2.04249 0.00001 -0.00022 0.00000 -0.00022 2.04226 A59 2.15850 -0.00002 0.00018 0.00000 0.00018 2.15869 A60 2.08205 0.00000 0.00003 0.00000 0.00003 2.08208 A61 2.10032 -0.00000 -0.00003 0.00000 -0.00003 2.10029 A62 2.09296 -0.00000 -0.00010 0.00000 -0.00010 2.09286 A63 2.08991 0.00000 0.00013 0.00000 0.00013 2.09004 A64 2.09831 0.00000 0.00002 0.00000 0.00002 2.09833 A65 2.08716 -0.00000 0.00003 0.00000 0.00003 2.08719 A66 2.09772 -0.00000 -0.00005 0.00000 -0.00005 2.09766 A67 2.08888 0.00000 -0.00001 0.00000 -0.00001 2.08888 A68 2.09723 -0.00000 -0.00005 0.00000 -0.00005 2.09718 A69 2.09707 0.00000 0.00006 0.00000 0.00006 2.09713 A70 2.10001 -0.00000 -0.00005 0.00000 -0.00005 2.09996 A71 2.09741 0.00000 0.00003 0.00000 0.00003 2.09744 A72 2.08575 0.00000 0.00002 0.00000 0.00002 2.08577 A73 2.09677 -0.00000 0.00003 0.00000 0.00003 2.09681 A74 2.10203 -0.00000 -0.00007 0.00000 -0.00007 2.10196 A75 2.08430 0.00001 0.00004 0.00000 0.00004 2.08433 A76 2.15428 0.00003 0.00046 0.00000 0.00046 2.15473 A77 2.07284 -0.00003 -0.00042 0.00000 -0.00042 2.07242 A78 2.05572 -0.00000 -0.00003 0.00000 -0.00003 2.05569 A79 2.11122 -0.00001 0.00001 0.00000 0.00001 2.11123 A80 2.08612 -0.00000 -0.00002 0.00000 -0.00002 2.08610 A81 2.08580 0.00001 0.00001 0.00000 0.00001 2.08580 A82 2.10151 0.00000 0.00001 0.00000 0.00001 2.10153 A83 2.08547 -0.00000 -0.00009 0.00000 -0.00009 2.08537 A84 2.09620 -0.00000 0.00008 0.00000 0.00008 2.09628 A85 2.08334 0.00000 0.00000 0.00000 0.00000 2.08335 A86 2.10047 -0.00000 0.00007 0.00000 0.00007 2.10054 A87 2.09937 0.00000 -0.00007 0.00000 -0.00007 2.09930 A88 2.09593 -0.00000 -0.00003 0.00000 -0.00003 2.09590 A89 2.09753 0.00000 -0.00006 0.00000 -0.00006 2.09747 A90 2.08972 -0.00000 0.00009 0.00000 0.00009 2.08981 A91 2.11864 0.00001 0.00003 0.00000 0.00003 2.11867 A92 2.09315 -0.00000 -0.00009 0.00000 -0.00009 2.09306 A93 2.07138 -0.00000 0.00006 0.00000 0.00006 2.07143 A94 2.10689 0.00000 -0.00007 0.00000 -0.00007 2.10682 A95 2.10577 -0.00001 -0.00005 0.00000 -0.00005 2.10572 A96 2.06980 0.00001 0.00013 0.00000 0.00013 2.06993 A97 2.10548 -0.00000 -0.00004 0.00000 -0.00004 2.10544 A98 2.09608 0.00001 0.00003 0.00000 0.00003 2.09611 A99 2.08163 -0.00000 0.00001 0.00000 0.00001 2.08163 A100 2.09894 -0.00000 -0.00003 0.00000 -0.00003 2.09891 A101 2.08564 -0.00000 0.00007 0.00000 0.00007 2.08571 A102 2.09857 0.00000 -0.00004 0.00000 -0.00004 2.09853 A103 2.08706 0.00000 0.00003 0.00000 0.00003 2.08710 A104 2.09850 0.00000 -0.00005 0.00000 -0.00005 2.09844 A105 2.09759 -0.00000 0.00002 0.00000 0.00002 2.09761 A106 2.09978 -0.00000 0.00001 0.00000 0.00001 2.09980 A107 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A108 2.08614 0.00000 -0.00002 0.00000 -0.00002 2.08612 A109 2.10430 -0.00001 -0.00012 0.00000 -0.00012 2.10419 A110 2.09866 0.00000 0.00018 0.00000 0.00018 2.09884 A111 2.08013 0.00000 -0.00007 0.00000 -0.00007 2.08007 D1 -0.06089 0.00000 -0.00121 0.00000 -0.00121 -0.06209 D2 1.43737 -0.00001 -0.00067 0.00000 -0.00067 1.43671 D3 3.12900 -0.00000 -0.00155 0.00000 -0.00155 3.12745 D4 -1.44493 -0.00002 -0.00158 0.00000 -0.00158 -1.44650 D5 0.05753 -0.00000 0.00113 0.00000 0.00113 0.05865 D6 2.07812 -0.00000 0.00070 0.00000 0.00070 2.07882 D7 -1.92657 -0.00000 0.00106 0.00000 0.00106 -1.92551 D8 -1.99332 0.00000 0.00287 0.00000 0.00287 -1.99045 D9 0.02727 -0.00000 0.00245 0.00000 0.00245 0.02971 D10 2.30576 -0.00000 0.00280 0.00000 0.00280 2.30857 D11 0.20841 0.00000 0.00009 0.00000 0.00009 0.20851 D12 2.22901 0.00000 -0.00034 0.00000 -0.00034 2.22867 D13 -1.77568 0.00000 0.00002 0.00000 0.00002 -1.77566 D14 2.31230 -0.00001 0.00224 0.00000 0.00224 2.31454 D15 -1.95030 -0.00001 0.00182 0.00000 0.00182 -1.94848 D16 0.32820 -0.00001 0.00217 0.00000 0.00217 0.33037 D17 0.29279 0.00000 0.00253 0.00000 0.00253 0.29532 D18 -2.83039 0.00000 0.00323 0.00000 0.00323 -2.82716 D19 1.55490 -0.00000 0.00277 0.00000 0.00277 1.55768 D20 -1.56828 -0.00000 0.00347 0.00000 0.00347 -1.56481 D21 -1.32264 -0.00002 0.00319 0.00000 0.00319 -1.31944 D22 1.83736 -0.00002 0.00389 0.00000 0.00389 1.84126 D23 -3.06996 0.00001 0.00347 0.00000 0.00347 -3.06649 D24 0.09004 0.00001 0.00417 0.00000 0.00417 0.09421 D25 0.31665 0.00000 -0.00217 0.00000 -0.00217 0.31448 D26 -2.85404 -0.00000 -0.00182 0.00000 -0.00182 -2.85586 D27 0.17302 -0.00000 -0.00119 0.00000 -0.00119 0.17183 D28 -2.99767 -0.00001 -0.00084 0.00000 -0.00084 -2.99851 D29 2.37039 0.00000 -0.00390 0.00000 -0.00390 2.36649 D30 -0.80030 -0.00000 -0.00355 0.00000 -0.00355 -0.80385 D31 -1.92117 0.00000 -0.00346 0.00000 -0.00346 -1.92463 D32 1.19132 -0.00000 -0.00311 0.00000 -0.00311 1.18822 D33 -1.14977 -0.00000 -0.00060 0.00000 -0.00060 -1.15037 D34 1.95030 0.00000 -0.00041 0.00000 -0.00041 1.94989 D35 -2.36293 -0.00001 -0.00100 0.00000 -0.00100 -2.36393 D36 0.73714 -0.00001 -0.00081 0.00000 -0.00082 0.73632 D37 2.24122 -0.00001 -0.00119 0.00000 -0.00119 2.24003 D38 -0.94190 -0.00000 -0.00100 0.00000 -0.00100 -0.94290 D39 0.49643 0.00001 -0.00052 0.00000 -0.00052 0.49591 D40 -2.68669 0.00001 -0.00033 0.00000 -0.00033 -2.68701 D41 0.08321 -0.00000 0.00161 0.00000 0.00161 0.08482 D42 -1.92962 0.00002 0.00225 0.00000 0.00225 -1.92737 D43 2.25145 0.00003 0.00173 0.00000 0.00173 2.25318 D44 -0.06354 0.00000 -0.00127 0.00000 -0.00127 -0.06481 D45 -2.13879 0.00000 -0.00188 0.00000 -0.00188 -2.14068 D46 1.84081 0.00000 -0.00120 0.00000 -0.00120 1.83961 D47 1.91003 -0.00000 -0.00124 0.00000 -0.00124 1.90878 D48 -0.16523 -0.00000 -0.00185 0.00000 -0.00185 -0.16708 D49 -2.46881 0.00000 -0.00117 0.00000 -0.00117 -2.46998 D50 -2.15801 0.00000 -0.00222 0.00000 -0.00222 -2.16023 D51 2.04992 0.00000 -0.00283 0.00000 -0.00283 2.04709 D52 -0.25366 0.00000 -0.00214 0.00000 -0.00214 -0.25581 D53 -0.71988 -0.00000 0.01982 0.00000 0.01982 -0.70007 D54 2.45593 0.00001 0.02178 0.00000 0.02178 2.47770 D55 1.26573 -0.00002 0.02023 0.00000 0.02023 1.28596 D56 -1.84165 -0.00000 0.02219 0.00000 0.02219 -1.81945 D57 -2.79748 -0.00001 0.01902 0.00000 0.01902 -2.77846 D58 0.37833 0.00001 0.02099 0.00000 0.02099 0.39931 D59 -1.44912 -0.00000 -0.00083 0.00000 -0.00083 -1.44995 D60 1.65075 -0.00001 -0.00034 0.00000 -0.00034 1.65041 D61 0.24486 0.00001 -0.00065 0.00000 -0.00064 0.24421 D62 -2.93845 0.00001 -0.00016 0.00000 -0.00016 -2.93861 D63 2.56959 0.00000 -0.00125 0.00000 -0.00125 2.56834 D64 -0.61372 0.00000 -0.00076 0.00000 -0.00076 -0.61448 D65 -3.07081 0.00001 -0.00040 0.00000 -0.00040 -3.07121 D66 0.03104 0.00000 0.00006 0.00000 0.00006 0.03110 D67 -3.11506 -0.00001 0.00053 0.00000 0.00053 -3.11453 D68 -0.99563 -0.00001 0.00052 0.00000 0.00052 -0.99511 D69 1.04708 -0.00001 0.00053 0.00000 0.00053 1.04761 D70 -1.06298 -0.00000 0.00022 0.00000 0.00022 -1.06276 D71 1.04081 -0.00000 0.00021 0.00000 0.00021 1.04102 D72 3.13129 -0.00000 0.00032 0.00000 0.00032 3.13161 D73 3.13294 0.00000 0.00033 0.00000 0.00033 3.13327 D74 -1.04645 0.00000 0.00031 0.00000 0.00031 -1.04614 D75 1.04402 0.00000 0.00043 0.00000 0.00043 1.04445 D76 1.02388 -0.00000 0.00019 0.00000 0.00019 1.02407 D77 3.12767 -0.00000 0.00017 0.00000 0.00017 3.12784 D78 -1.06504 0.00000 0.00028 0.00000 0.00028 -1.06475 D79 -3.10326 0.00001 0.00217 0.00000 0.00216 -3.10110 D80 0.04695 0.00002 0.00393 0.00000 0.00393 0.05088 D81 0.00430 -0.00000 0.00019 0.00000 0.00019 0.00449 D82 -3.12868 0.00001 0.00196 0.00000 0.00196 -3.12672 D83 3.09869 -0.00002 -0.00214 0.00000 -0.00214 3.09655 D84 -0.04093 -0.00001 -0.00205 0.00000 -0.00206 -0.04298 D85 -0.00973 -0.00000 -0.00026 0.00000 -0.00026 -0.00999 D86 3.13384 0.00000 -0.00017 0.00000 -0.00017 3.13367 D87 0.00239 0.00000 0.00005 0.00000 0.00005 0.00245 D88 -3.13732 0.00001 0.00030 0.00000 0.00030 -3.13701 D89 3.13536 -0.00001 -0.00172 0.00000 -0.00172 3.13364 D90 -0.00435 -0.00000 -0.00147 0.00000 -0.00147 -0.00582 D91 -0.00375 0.00000 -0.00023 0.00000 -0.00023 -0.00398 D92 -3.14063 0.00001 0.00024 0.00000 0.00024 -3.14040 D93 3.13596 -0.00000 -0.00049 0.00000 -0.00049 3.13547 D94 -0.00093 0.00000 -0.00002 0.00000 -0.00002 -0.00094 D95 -0.00165 -0.00001 0.00017 0.00000 0.00017 -0.00148 D96 -3.13477 -0.00000 0.00049 0.00000 0.00049 -3.13427 D97 3.13524 -0.00001 -0.00030 0.00000 -0.00030 3.13494 D98 0.00212 -0.00000 0.00002 0.00000 0.00002 0.00214 D99 0.00848 0.00001 0.00008 0.00000 0.00008 0.00856 D100 -3.13510 0.00000 -0.00001 0.00000 -0.00001 -3.13511 D101 -3.14155 -0.00000 -0.00025 0.00000 -0.00025 3.14139 D102 -0.00194 -0.00000 -0.00033 0.00000 -0.00033 -0.00228 D103 -3.12352 0.00000 0.00078 0.00000 0.00078 -3.12274 D104 0.01977 0.00000 0.00071 0.00000 0.00071 0.02048 D105 0.00051 -0.00000 0.00012 0.00000 0.00012 0.00062 D106 -3.13939 -0.00000 0.00004 0.00000 0.00004 -3.13935 D107 3.12859 0.00000 -0.00067 0.00000 -0.00067 3.12792 D108 -0.02716 -0.00000 -0.00069 0.00000 -0.00069 -0.02784 D109 0.00580 0.00000 0.00005 0.00000 0.00005 0.00584 D110 3.13324 -0.00000 0.00003 0.00000 0.00003 3.13327 D111 -0.00433 0.00000 -0.00018 0.00000 -0.00018 -0.00451 D112 3.13596 0.00000 -0.00007 0.00000 -0.00007 3.13589 D113 3.13556 0.00000 -0.00010 0.00000 -0.00010 3.13546 D114 -0.00733 0.00000 0.00001 0.00000 0.00001 -0.00732 D115 0.00184 -0.00000 0.00008 0.00000 0.00008 0.00191 D116 -3.13817 -0.00000 0.00011 0.00000 0.00011 -3.13807 D117 -3.13844 -0.00000 -0.00004 0.00000 -0.00004 -3.13848 D118 0.00473 -0.00000 -0.00001 0.00000 -0.00001 0.00472 D119 0.00449 0.00000 0.00009 0.00000 0.00009 0.00457 D120 -3.13163 -0.00000 -0.00003 0.00000 -0.00003 -3.13166 D121 -3.13869 0.00000 0.00006 0.00000 0.00006 -3.13863 D122 0.00838 -0.00000 -0.00006 0.00000 -0.00006 0.00832 D123 -0.00833 -0.00000 -0.00015 0.00000 -0.00015 -0.00848 D124 -3.13592 0.00000 -0.00013 0.00000 -0.00013 -3.13605 D125 3.12783 0.00000 -0.00003 0.00000 -0.00003 3.12779 D126 0.00024 0.00000 -0.00002 0.00000 -0.00002 0.00022 D127 3.11478 -0.00001 0.00042 0.00000 0.00042 3.11519 D128 -0.03686 -0.00001 0.00027 0.00000 0.00027 -0.03659 D129 0.00201 -0.00000 0.00008 0.00000 0.00008 0.00209 D130 3.13356 -0.00000 -0.00007 0.00000 -0.00007 3.13349 D131 -3.11699 0.00001 -0.00036 0.00000 -0.00036 -3.11735 D132 0.03164 0.00001 -0.00025 0.00000 -0.00025 0.03140 D133 -0.00284 0.00000 -0.00002 0.00000 -0.00002 -0.00286 D134 -3.13739 0.00001 0.00009 0.00000 0.00009 -3.13730 D135 -0.00022 -0.00000 -0.00014 0.00000 -0.00014 -0.00036 D136 3.13715 0.00000 -0.00012 0.00000 -0.00012 3.13704 D137 -3.13177 -0.00000 0.00001 0.00000 0.00001 -3.13176 D138 0.00560 -0.00000 0.00003 0.00000 0.00003 0.00563 D139 -0.00082 0.00000 0.00014 0.00000 0.00014 -0.00068 D140 3.13798 0.00000 0.00020 0.00000 0.00020 3.13818 D141 -3.13817 0.00000 0.00012 0.00000 0.00012 -3.13805 D142 0.00064 0.00000 0.00018 0.00000 0.00018 0.00081 D143 0.00001 -0.00000 -0.00009 0.00000 -0.00009 -0.00007 D144 3.13858 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D145 -3.13879 -0.00000 -0.00015 0.00000 -0.00015 -3.13894 D146 -0.00023 -0.00000 -0.00006 0.00000 -0.00006 -0.00029 D147 0.00187 -0.00000 0.00003 0.00000 0.00003 0.00189 D148 3.13651 -0.00000 -0.00009 0.00000 -0.00009 3.13642 D149 -3.13671 -0.00000 -0.00006 0.00000 -0.00006 -3.13677 D150 -0.00207 -0.00000 -0.00017 0.00000 -0.00017 -0.00224 D151 3.10672 0.00000 0.00052 0.00000 0.00052 3.10724 D152 -0.03560 0.00000 0.00067 0.00000 0.00067 -0.03493 D153 0.00581 -0.00000 0.00034 0.00000 0.00034 0.00615 D154 -3.13651 -0.00000 0.00049 0.00000 0.00049 -3.13602 D155 -3.14078 -0.00000 -0.00050 0.00000 -0.00050 -3.14128 D156 -0.01391 -0.00000 -0.00054 0.00000 -0.00054 -0.01445 D157 -0.03984 0.00000 -0.00032 0.00000 -0.00032 -0.04016 D158 3.08703 0.00000 -0.00036 0.00000 -0.00036 3.08667 D159 0.02584 0.00000 -0.00010 0.00000 -0.00010 0.02574 D160 -3.12516 0.00000 0.00007 0.00000 0.00007 -3.12509 D161 -3.11503 0.00000 -0.00025 0.00000 -0.00025 -3.11528 D162 0.01716 0.00000 -0.00008 0.00000 -0.00008 0.01707 D163 -0.02358 -0.00000 -0.00017 0.00000 -0.00017 -0.02375 D164 3.12762 -0.00000 -0.00027 0.00000 -0.00027 3.12734 D165 3.12749 -0.00000 -0.00034 0.00000 -0.00034 3.12715 D166 -0.00450 -0.00000 -0.00044 0.00000 -0.00044 -0.00494 D167 -0.01041 -0.00000 0.00019 0.00000 0.00019 -0.01022 D168 -3.13160 -0.00000 0.00027 0.00000 0.00027 -3.13133 D169 3.12158 0.00000 0.00029 0.00000 0.00029 3.12188 D170 0.00039 0.00000 0.00037 0.00000 0.00037 0.00077 D171 0.04252 -0.00000 0.00005 0.00000 0.00005 0.04257 D172 -3.08451 -0.00000 0.00009 0.00000 0.00009 -3.08441 D173 -3.11935 -0.00000 -0.00003 0.00000 -0.00003 -3.11937 D174 0.03681 -0.00000 0.00001 0.00000 0.00001 0.03682 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.072165 0.001800 NO RMS Displacement 0.011424 0.001200 NO Predicted change in Energy=-9.919053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.432854 -0.488244 -0.158022 2 8 0 0.786577 -0.968429 -1.199812 3 6 0 1.759874 0.123605 -1.136853 4 6 0 1.122049 0.974695 -0.061321 5 6 0 0.813785 2.368460 -0.449153 6 8 0 0.799074 2.813967 -1.583548 7 8 0 0.483556 3.130869 0.635023 8 6 0 0.077918 4.485201 0.346450 9 6 0 -0.206329 5.170627 1.670559 10 1 0 -1.014583 4.664770 2.209512 11 1 0 0.683447 5.174350 2.308680 12 1 0 -0.509075 6.209080 1.495941 13 1 0 0.878593 4.985234 -0.207671 14 1 0 -0.805667 4.459967 -0.299687 15 1 0 1.620564 0.925303 0.906148 16 1 0 1.737258 0.642529 -2.098864 17 6 0 3.151287 -0.398681 -0.865736 18 6 0 3.387097 -1.439106 0.042278 19 6 0 4.687846 -1.867110 0.307158 20 6 0 5.772677 -1.259738 -0.329297 21 6 0 5.546628 -0.223828 -1.236684 22 6 0 4.244086 0.198772 -1.505419 23 1 0 4.070995 1.002389 -2.217742 24 1 0 6.383113 0.251256 -1.742730 25 1 0 6.785621 -1.595073 -0.122725 26 1 0 4.854698 -2.678565 1.011069 27 1 0 2.549029 -1.922248 0.536290 28 6 0 -1.697087 0.682862 -0.811238 29 6 0 -1.782832 0.815390 -2.204532 30 6 0 -2.699380 1.698766 -2.772704 31 6 0 -3.543748 2.455301 -1.958391 32 6 0 -3.464923 2.325216 -0.571215 33 6 0 -2.542865 1.447137 0.003471 34 1 0 -2.497539 1.353574 1.083585 35 1 0 -4.124964 2.903619 0.070176 36 1 0 -4.260068 3.141156 -2.402528 37 1 0 -2.751799 1.795708 -3.853574 38 1 0 -1.133366 0.226186 -2.845725 39 6 0 -1.383979 -2.083920 -0.575573 40 6 0 -0.785723 -3.210752 -1.162360 41 6 0 -1.527659 -4.367872 -1.418312 42 6 0 -2.882210 -4.423913 -1.093253 43 6 0 -3.492524 -3.312691 -0.508005 44 6 0 -2.749671 -2.160542 -0.253201 45 1 0 -3.248706 -1.307465 0.198457 46 1 0 -4.548674 -3.341024 -0.251749 47 1 0 -3.458903 -5.322870 -1.295555 48 1 0 -1.041020 -5.224950 -1.877455 49 1 0 0.263587 -3.179895 -1.429217 50 6 0 -0.500955 -0.673356 1.695790 51 6 0 -0.571125 -1.944244 2.287140 52 6 0 -0.580846 -2.082979 3.676981 53 6 0 -0.551707 -0.955197 4.495666 54 6 0 -0.483856 0.314774 3.917902 55 6 0 -0.433148 0.455340 2.531930 56 1 0 -0.326737 1.446829 2.104337 57 1 0 -0.451026 1.199958 4.547572 58 1 0 -0.572656 -1.063203 5.576867 59 1 0 -0.620037 -3.076563 4.115358 60 1 0 -0.619014 -2.830922 1.665782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323029 0.1220840 0.0962871 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.5531269758 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000003 0.000471 0.008575 Ang= -0.98 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34496470 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025086 -0.000214701 0.000071617 2 8 0.000026898 0.000075203 -0.000044545 3 6 -0.000019590 -0.000023295 0.000035893 4 6 -0.000041178 -0.000018025 -0.000038849 5 6 0.000016237 0.000040363 -0.000036409 6 8 -0.000008423 -0.000023773 0.000013778 7 8 0.000001798 -0.000007230 0.000025960 8 6 -0.000011099 0.000013016 -0.000002459 9 6 -0.000012265 -0.000000784 -0.000004072 10 1 0.000001379 -0.000000359 -0.000001702 11 1 0.000003316 0.000001425 0.000003004 12 1 0.000003253 0.000000527 0.000000132 13 1 0.000007067 -0.000001239 -0.000001136 14 1 -0.000000058 0.000000648 0.000005726 15 1 -0.000019632 0.000011454 0.000012981 16 1 0.000001718 0.000005803 0.000007698 17 6 0.000009421 0.000047032 -0.000019492 18 6 -0.000029180 -0.000062902 0.000015431 19 6 0.000023534 0.000018739 0.000016898 20 6 -0.000020294 0.000020219 -0.000013054 21 6 -0.000004817 -0.000035165 -0.000001074 22 6 0.000023121 0.000000201 0.000027543 23 1 0.000002017 0.000004664 -0.000006863 24 1 0.000004650 0.000005122 -0.000001359 25 1 0.000000146 -0.000001744 0.000003200 26 1 -0.000005249 -0.000001086 0.000003120 27 1 0.000021211 0.000019919 -0.000033025 28 6 0.000009470 0.000041314 0.000008251 29 6 0.000015648 0.000000161 -0.000002149 30 6 -0.000006891 -0.000013446 -0.000005911 31 6 -0.000004319 -0.000007558 0.000009411 32 6 0.000001481 0.000012177 -0.000000423 33 6 -0.000006912 0.000008284 -0.000021398 34 1 -0.000005900 0.000014012 -0.000005759 35 1 -0.000000422 -0.000001455 -0.000001288 36 1 0.000004838 -0.000000106 -0.000003442 37 1 -0.000000427 0.000001391 0.000001380 38 1 -0.000001214 -0.000001855 0.000004650 39 6 -0.000001065 0.000023447 -0.000120184 40 6 -0.000054515 0.000020622 0.000068900 41 6 0.000071404 0.000008118 0.000033007 42 6 -0.000011474 -0.000027052 -0.000087743 43 6 -0.000072422 0.000027219 0.000059903 44 6 0.000085124 -0.000002817 0.000034870 45 1 0.000001876 -0.000009552 -0.000007209 46 1 0.000003997 -0.000003803 -0.000003580 47 1 -0.000001158 -0.000000416 0.000005595 48 1 -0.000007107 0.000001312 -0.000002720 49 1 -0.000012437 -0.000004406 -0.000004719 50 6 -0.000055173 0.000029755 0.000048370 51 6 0.000018559 -0.000031834 0.000014053 52 6 0.000031439 0.000026736 -0.000039908 53 6 -0.000053328 0.000031203 0.000019629 54 6 0.000030225 -0.000059613 0.000021072 55 6 0.000028443 0.000044961 -0.000052839 56 1 -0.000001213 -0.000000565 -0.000002891 57 1 -0.000002819 0.000000381 -0.000003849 58 1 0.000007965 0.000003120 0.000003580 59 1 -0.000006330 -0.000003331 0.000001636 60 1 -0.000004412 -0.000000438 -0.000007237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214701 RMS 0.000030989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070271 RMS 0.000013481 Search for a local minimum. Step number 30 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 DE= -1.58D-06 DEPred=-9.92D-07 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 2.5128D+00 1.6092D-01 Trust test= 1.59D+00 RLast= 5.36D-02 DXMaxT set to 1.49D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00229 0.00304 0.00316 0.00530 Eigenvalues --- 0.00622 0.00705 0.01061 0.01329 0.01594 Eigenvalues --- 0.01747 0.01826 0.01915 0.02225 0.02298 Eigenvalues --- 0.02395 0.02530 0.02722 0.02801 0.02834 Eigenvalues --- 0.02841 0.02846 0.02848 0.02850 0.02852 Eigenvalues --- 0.02855 0.02855 0.02855 0.02856 0.02857 Eigenvalues --- 0.02858 0.02858 0.02859 0.02861 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02863 0.02864 Eigenvalues --- 0.02866 0.02867 0.02870 0.02878 0.02896 Eigenvalues --- 0.02924 0.03178 0.03368 0.03692 0.04419 Eigenvalues --- 0.04587 0.05115 0.05476 0.05520 0.05555 Eigenvalues --- 0.05706 0.06207 0.06405 0.07326 0.08458 Eigenvalues --- 0.09481 0.11380 0.13130 0.13192 0.13758 Eigenvalues --- 0.14608 0.15603 0.15883 0.15934 0.15983 Eigenvalues --- 0.15993 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16007 0.16009 0.16035 0.16060 Eigenvalues --- 0.16073 0.16129 0.16167 0.16378 0.16613 Eigenvalues --- 0.20490 0.21355 0.21902 0.21952 0.21999 Eigenvalues --- 0.22001 0.22008 0.22017 0.22020 0.22057 Eigenvalues --- 0.22146 0.22295 0.23175 0.23469 0.23479 Eigenvalues --- 0.23819 0.23919 0.24713 0.24863 0.25035 Eigenvalues --- 0.25867 0.26456 0.27154 0.27654 0.28897 Eigenvalues --- 0.29008 0.29723 0.31676 0.31810 0.31860 Eigenvalues --- 0.32103 0.32156 0.32163 0.32236 0.32335 Eigenvalues --- 0.32390 0.32542 0.33244 0.33250 0.33255 Eigenvalues --- 0.33260 0.33262 0.33266 0.33270 0.33272 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33437 Eigenvalues --- 0.33490 0.33630 0.33693 0.33845 0.34099 Eigenvalues --- 0.36823 0.38549 0.43255 0.49840 0.50443 Eigenvalues --- 0.50507 0.50547 0.50583 0.50695 0.50961 Eigenvalues --- 0.51191 0.51950 0.53886 0.55801 0.55995 Eigenvalues --- 0.56452 0.56561 0.56606 0.56693 0.56720 Eigenvalues --- 0.56743 0.56756 0.56768 0.56795 0.56840 Eigenvalues --- 0.56872 0.57085 0.57924 0.99665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.56512259D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76384 0.08014 0.82483 -0.66881 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01184160 RMS(Int)= 0.00007170 Iteration 2 RMS(Cart)= 0.00011946 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16376 -0.00003 -0.00062 -0.00001 -0.00063 3.16313 R2 4.03856 -0.00004 0.00132 -0.00055 0.00077 4.03933 R3 3.48267 -0.00004 -0.00042 0.00002 -0.00040 3.48227 R4 3.59802 -0.00000 -0.00011 -0.00000 -0.00011 3.59791 R5 3.52297 0.00003 0.00018 0.00007 0.00025 3.52322 R6 2.76689 -0.00001 0.00069 -0.00000 0.00069 2.76758 R7 2.85839 0.00001 -0.00023 0.00010 -0.00013 2.85826 R8 2.06600 -0.00000 -0.00003 -0.00006 -0.00009 2.06591 R9 2.85487 0.00002 0.00006 -0.00007 -0.00001 2.85486 R10 2.79528 -0.00002 -0.00045 0.00020 -0.00025 2.79503 R11 2.05881 -0.00000 -0.00008 0.00004 -0.00004 2.05877 R12 2.30325 0.00003 0.00007 0.00000 0.00007 2.30332 R13 2.58123 -0.00003 0.00002 -0.00005 -0.00003 2.58120 R14 2.72673 -0.00001 -0.00008 0.00001 -0.00007 2.72667 R15 2.86832 -0.00000 0.00001 -0.00000 0.00000 2.86832 R16 2.06851 0.00000 0.00002 0.00001 0.00003 2.06854 R17 2.06910 -0.00000 0.00001 -0.00001 0.00000 2.06910 R18 2.06978 -0.00000 0.00000 -0.00000 -0.00000 2.06977 R19 2.06915 0.00000 0.00001 0.00001 0.00002 2.06917 R20 2.07055 0.00000 0.00001 -0.00000 0.00001 2.07056 R21 2.64736 -0.00002 0.00019 -0.00000 0.00018 2.64754 R22 2.64586 0.00002 -0.00017 0.00002 -0.00015 2.64571 R23 2.63567 0.00002 -0.00015 -0.00000 -0.00015 2.63552 R24 2.05262 0.00001 0.00018 0.00001 0.00019 2.05281 R25 2.63942 -0.00001 0.00016 -0.00003 0.00013 2.63955 R26 2.05432 0.00000 -0.00001 0.00000 -0.00001 2.05432 R27 2.63721 0.00002 -0.00012 0.00002 -0.00010 2.63711 R28 2.05379 0.00000 0.00001 -0.00000 0.00001 2.05380 R29 2.63712 -0.00001 0.00016 -0.00002 0.00013 2.63725 R30 2.05407 0.00000 -0.00000 0.00000 0.00000 2.05407 R31 2.05552 -0.00000 -0.00003 -0.00001 -0.00004 2.05548 R32 2.64979 0.00001 0.00008 -0.00004 0.00005 2.64983 R33 2.64778 0.00002 0.00009 0.00002 0.00010 2.64788 R34 2.63428 0.00001 0.00002 0.00002 0.00003 2.63431 R35 2.05285 0.00000 0.00001 0.00001 0.00002 2.05287 R36 2.63778 0.00000 -0.00001 0.00000 -0.00001 2.63777 R37 2.05314 -0.00000 -0.00000 0.00000 -0.00000 2.05314 R38 2.63710 0.00001 0.00002 0.00001 0.00002 2.63712 R39 2.05344 0.00000 0.00001 0.00000 0.00001 2.05345 R40 2.63986 -0.00000 -0.00001 -0.00001 -0.00002 2.63984 R41 2.05415 0.00000 0.00001 -0.00000 0.00001 2.05415 R42 2.05055 0.00001 0.00003 0.00001 0.00004 2.05059 R43 2.65369 0.00007 0.00019 0.00008 0.00026 2.65395 R44 2.65566 -0.00005 -0.00025 -0.00002 -0.00026 2.65540 R45 2.64218 -0.00003 -0.00015 -0.00004 -0.00019 2.64199 R46 2.04686 -0.00001 -0.00003 0.00000 -0.00003 2.04683 R47 2.63453 0.00005 0.00019 0.00003 0.00022 2.63475 R48 2.05469 0.00000 0.00000 0.00000 0.00000 2.05470 R49 2.63873 -0.00005 -0.00022 -0.00003 -0.00025 2.63848 R50 2.05418 0.00000 0.00001 0.00000 0.00001 2.05419 R51 2.63493 0.00005 0.00023 0.00003 0.00025 2.63519 R52 2.05444 0.00000 0.00001 0.00000 0.00001 2.05445 R53 2.05344 0.00001 -0.00006 0.00003 -0.00003 2.05341 R54 2.65221 -0.00002 -0.00001 -0.00005 -0.00006 2.65215 R55 2.65752 0.00005 0.00014 0.00003 0.00017 2.65770 R56 2.63954 0.00003 0.00013 0.00003 0.00016 2.63970 R57 2.04805 -0.00000 -0.00001 0.00001 0.00000 2.04805 R58 2.63411 -0.00003 -0.00010 -0.00003 -0.00013 2.63398 R59 2.05357 0.00000 0.00001 0.00000 0.00001 2.05358 R60 2.63970 0.00004 0.00015 0.00002 0.00017 2.63987 R61 2.05372 0.00000 0.00000 0.00000 0.00001 2.05373 R62 2.63429 -0.00003 -0.00014 -0.00002 -0.00016 2.63413 R63 2.05374 0.00000 0.00001 0.00000 0.00001 2.05374 R64 2.05034 0.00000 0.00000 0.00001 0.00001 2.05035 A1 1.26039 -0.00000 -0.00010 0.00003 -0.00006 1.26033 A2 2.05032 0.00005 0.00143 0.00022 0.00165 2.05197 A3 1.55781 0.00002 0.00006 0.00003 0.00009 1.55790 A4 2.23559 -0.00004 -0.00106 -0.00019 -0.00125 2.23435 A5 1.65103 0.00001 0.00026 -0.00012 0.00014 1.65117 A6 2.81477 0.00002 -0.00012 0.00008 -0.00004 2.81474 A7 1.62037 -0.00001 -0.00068 0.00018 -0.00051 1.61987 A8 1.68318 -0.00001 0.00067 0.00001 0.00069 1.68386 A9 1.97196 -0.00001 -0.00052 -0.00000 -0.00052 1.97144 A10 1.68767 -0.00001 -0.00004 -0.00016 -0.00020 1.68747 A11 1.81677 0.00001 0.00034 -0.00001 0.00034 1.81711 A12 1.74155 -0.00002 0.00003 -0.00021 -0.00018 1.74137 A13 1.87803 0.00001 -0.00030 0.00014 -0.00015 1.87788 A14 1.94132 0.00001 -0.00085 -0.00016 -0.00100 1.94032 A15 1.92824 0.00002 0.00065 -0.00009 0.00056 1.92880 A16 2.04349 -0.00001 0.00024 0.00033 0.00057 2.04407 A17 1.91884 -0.00001 0.00014 -0.00003 0.00010 1.91895 A18 1.46003 0.00001 -0.00012 0.00015 0.00003 1.46006 A19 2.07318 -0.00001 -0.00048 0.00010 -0.00038 2.07280 A20 1.91991 -0.00001 0.00003 -0.00005 -0.00003 1.91988 A21 2.01708 0.00001 0.00047 -0.00012 0.00035 2.01743 A22 1.99651 -0.00002 -0.00009 -0.00001 -0.00010 1.99641 A23 1.95078 0.00001 0.00010 -0.00002 0.00008 1.95086 A24 2.20304 -0.00000 0.00006 -0.00000 0.00006 2.20309 A25 1.94787 -0.00001 -0.00015 0.00005 -0.00010 1.94777 A26 2.13153 0.00001 0.00008 -0.00005 0.00002 2.13155 A27 2.01875 0.00001 0.00001 0.00003 0.00004 2.01879 A28 1.87762 0.00000 0.00003 0.00000 0.00003 1.87765 A29 1.90115 0.00000 0.00010 -0.00004 0.00006 1.90121 A30 1.89996 -0.00000 0.00002 -0.00000 0.00002 1.89998 A31 1.95229 -0.00000 -0.00005 -0.00001 -0.00006 1.95223 A32 1.95420 0.00000 -0.00003 0.00003 -0.00000 1.95420 A33 1.87767 -0.00000 -0.00006 0.00002 -0.00004 1.87763 A34 1.93788 0.00000 0.00011 -0.00006 0.00005 1.93793 A35 1.93666 -0.00000 -0.00012 0.00006 -0.00006 1.93660 A36 1.91846 0.00000 0.00001 -0.00001 0.00000 1.91847 A37 1.89069 0.00000 0.00002 0.00001 0.00003 1.89072 A38 1.88836 -0.00000 0.00002 -0.00000 0.00001 1.88837 A39 1.89040 -0.00000 -0.00003 -0.00000 -0.00004 1.89036 A40 2.12716 -0.00001 -0.00083 -0.00003 -0.00087 2.12630 A41 2.08213 0.00001 0.00097 0.00001 0.00098 2.08311 A42 2.07334 0.00000 -0.00008 0.00001 -0.00007 2.07327 A43 2.10363 -0.00000 0.00011 -0.00000 0.00011 2.10374 A44 2.08892 0.00001 0.00018 0.00010 0.00028 2.08920 A45 2.09058 -0.00001 -0.00027 -0.00010 -0.00037 2.09021 A46 2.09945 -0.00000 -0.00012 -0.00000 -0.00012 2.09933 A47 2.08883 -0.00000 0.00012 -0.00003 0.00009 2.08892 A48 2.09490 0.00000 -0.00000 0.00003 0.00003 2.09493 A49 2.08663 0.00000 0.00009 0.00001 0.00010 2.08673 A50 2.09800 0.00000 -0.00006 0.00001 -0.00005 2.09795 A51 2.09854 -0.00000 -0.00002 -0.00002 -0.00004 2.09849 A52 2.09577 -0.00000 -0.00006 0.00000 -0.00006 2.09570 A53 2.09727 -0.00000 -0.00001 -0.00001 -0.00002 2.09726 A54 2.09011 0.00001 0.00007 0.00001 0.00008 2.09019 A55 2.10750 -0.00000 0.00006 -0.00001 0.00005 2.10755 A56 2.08317 -0.00000 -0.00004 0.00002 -0.00001 2.08316 A57 2.09251 0.00000 -0.00002 -0.00001 -0.00004 2.09248 A58 2.04226 0.00004 0.00024 0.00006 0.00030 2.04257 A59 2.15869 -0.00004 -0.00020 -0.00008 -0.00028 2.15841 A60 2.08208 0.00001 -0.00003 0.00001 -0.00002 2.08206 A61 2.10029 -0.00000 0.00003 -0.00000 0.00002 2.10031 A62 2.09286 0.00000 0.00010 -0.00002 0.00008 2.09294 A63 2.09004 -0.00000 -0.00012 0.00002 -0.00010 2.08994 A64 2.09833 -0.00000 -0.00002 -0.00000 -0.00002 2.09831 A65 2.08719 -0.00000 -0.00003 -0.00000 -0.00003 2.08716 A66 2.09766 0.00000 0.00005 0.00000 0.00005 2.09771 A67 2.08888 0.00000 0.00001 0.00000 0.00001 2.08889 A68 2.09718 0.00000 0.00004 -0.00001 0.00004 2.09722 A69 2.09713 -0.00000 -0.00006 0.00001 -0.00005 2.09708 A70 2.09996 0.00000 0.00004 -0.00000 0.00004 2.10000 A71 2.09744 -0.00000 -0.00003 -0.00000 -0.00004 2.09740 A72 2.08577 0.00000 -0.00001 0.00001 -0.00000 2.08577 A73 2.09681 -0.00001 -0.00003 -0.00000 -0.00004 2.09677 A74 2.10196 -0.00000 0.00008 -0.00004 0.00003 2.10199 A75 2.08433 0.00001 -0.00005 0.00005 0.00000 2.08434 A76 2.15473 0.00003 -0.00047 -0.00000 -0.00047 2.15426 A77 2.07242 -0.00002 0.00042 0.00002 0.00043 2.07285 A78 2.05569 -0.00000 0.00004 -0.00002 0.00002 2.05571 A79 2.11123 -0.00000 -0.00001 -0.00000 -0.00002 2.11121 A80 2.08610 0.00001 0.00001 -0.00002 -0.00001 2.08609 A81 2.08580 -0.00000 0.00000 0.00003 0.00003 2.08583 A82 2.10153 0.00000 -0.00002 0.00001 -0.00001 2.10152 A83 2.08537 0.00001 0.00011 0.00001 0.00011 2.08549 A84 2.09628 -0.00001 -0.00009 -0.00002 -0.00011 2.09617 A85 2.08335 0.00000 0.00000 -0.00000 -0.00000 2.08335 A86 2.10054 -0.00001 -0.00007 -0.00002 -0.00009 2.10045 A87 2.09930 0.00000 0.00007 0.00002 0.00009 2.09939 A88 2.09590 0.00000 0.00003 0.00000 0.00003 2.09593 A89 2.09747 0.00000 0.00006 0.00002 0.00008 2.09755 A90 2.08981 -0.00001 -0.00009 -0.00002 -0.00011 2.08970 A91 2.11867 0.00000 -0.00004 0.00002 -0.00002 2.11865 A92 2.09306 -0.00000 0.00008 0.00003 0.00011 2.09317 A93 2.07143 -0.00000 -0.00004 -0.00004 -0.00009 2.07135 A94 2.10682 0.00002 0.00013 0.00007 0.00020 2.10701 A95 2.10572 0.00000 0.00001 -0.00009 -0.00008 2.10564 A96 2.06993 -0.00002 -0.00014 0.00002 -0.00012 2.06981 A97 2.10544 0.00001 0.00004 -0.00001 0.00003 2.10548 A98 2.09611 0.00000 -0.00001 0.00004 0.00003 2.09614 A99 2.08163 -0.00001 -0.00003 -0.00003 -0.00007 2.08157 A100 2.09891 0.00000 0.00004 -0.00000 0.00004 2.09895 A101 2.08571 -0.00001 -0.00010 -0.00001 -0.00011 2.08560 A102 2.09853 0.00000 0.00006 0.00001 0.00007 2.09860 A103 2.08710 -0.00000 -0.00005 0.00001 -0.00004 2.08706 A104 2.09844 0.00001 0.00007 0.00001 0.00008 2.09852 A105 2.09761 -0.00000 -0.00002 -0.00001 -0.00004 2.09757 A106 2.09980 -0.00000 -0.00001 -0.00000 -0.00002 2.09978 A107 2.09708 -0.00000 0.00000 -0.00003 -0.00002 2.09706 A108 2.08612 0.00000 0.00001 0.00003 0.00004 2.08616 A109 2.10419 0.00001 0.00013 -0.00002 0.00011 2.10430 A110 2.09884 -0.00000 -0.00019 0.00000 -0.00019 2.09865 A111 2.08007 -0.00001 0.00006 0.00002 0.00008 2.08014 D1 -0.06209 -0.00001 0.00112 -0.00027 0.00086 -0.06124 D2 1.43671 -0.00001 0.00086 -0.00047 0.00040 1.43710 D3 3.12745 -0.00001 0.00173 -0.00043 0.00130 3.12875 D4 -1.44650 -0.00001 0.00163 -0.00062 0.00100 -1.44550 D5 0.05865 0.00000 -0.00105 0.00025 -0.00080 0.05786 D6 2.07882 0.00003 -0.00064 0.00020 -0.00043 2.07839 D7 -1.92551 0.00002 -0.00091 0.00021 -0.00070 -1.92622 D8 -1.99045 -0.00004 -0.00248 -0.00002 -0.00250 -1.99295 D9 0.02971 -0.00002 -0.00207 -0.00006 -0.00213 0.02758 D10 2.30857 -0.00002 -0.00235 -0.00006 -0.00240 2.30616 D11 0.20851 -0.00001 0.00080 -0.00021 0.00059 0.20909 D12 2.22867 0.00001 0.00121 -0.00026 0.00095 2.22962 D13 -1.77566 0.00001 0.00093 -0.00025 0.00068 -1.77498 D14 2.31454 -0.00003 -0.00191 -0.00002 -0.00193 2.31261 D15 -1.94848 -0.00001 -0.00150 -0.00007 -0.00157 -1.95004 D16 0.33037 -0.00001 -0.00178 -0.00006 -0.00184 0.32854 D17 0.29532 0.00000 -0.00241 -0.00038 -0.00279 0.29253 D18 -2.82716 -0.00000 -0.00317 -0.00020 -0.00337 -2.83053 D19 1.55768 -0.00000 -0.00250 -0.00042 -0.00292 1.55475 D20 -1.56481 -0.00000 -0.00326 -0.00024 -0.00350 -1.56830 D21 -1.31944 -0.00002 -0.00303 -0.00045 -0.00348 -1.32293 D22 1.84126 -0.00003 -0.00379 -0.00027 -0.00406 1.83720 D23 -3.06649 -0.00001 -0.00320 -0.00028 -0.00348 -3.06997 D24 0.09421 -0.00001 -0.00395 -0.00010 -0.00405 0.09016 D25 0.31448 -0.00002 0.00259 0.00033 0.00292 0.31740 D26 -2.85586 -0.00002 0.00207 -0.00001 0.00206 -2.85380 D27 0.17183 -0.00001 0.00083 0.00077 0.00161 0.17344 D28 -2.99851 -0.00001 0.00031 0.00043 0.00074 -2.99776 D29 2.36649 0.00003 0.00407 0.00056 0.00463 2.37112 D30 -0.80385 0.00003 0.00355 0.00022 0.00377 -0.80008 D31 -1.92463 0.00001 0.00366 0.00053 0.00419 -1.92045 D32 1.18822 0.00002 0.00313 0.00019 0.00332 1.19154 D33 -1.15037 -0.00000 0.00039 0.00011 0.00050 -1.14987 D34 1.94989 -0.00000 0.00043 0.00011 0.00054 1.95043 D35 -2.36393 -0.00000 0.00082 -0.00012 0.00070 -2.36324 D36 0.73632 -0.00001 0.00086 -0.00012 0.00074 0.73706 D37 2.24003 -0.00001 0.00088 -0.00007 0.00081 2.24084 D38 -0.94290 -0.00001 0.00092 -0.00007 0.00085 -0.94205 D39 0.49591 0.00001 0.00025 -0.00001 0.00024 0.49616 D40 -2.68701 0.00001 0.00029 -0.00001 0.00028 -2.68673 D41 0.08482 0.00001 -0.00150 0.00035 -0.00115 0.08366 D42 -1.92737 -0.00001 -0.00213 0.00049 -0.00164 -1.92901 D43 2.25318 -0.00001 -0.00161 0.00054 -0.00107 2.25211 D44 -0.06481 -0.00000 0.00118 -0.00027 0.00091 -0.06390 D45 -2.14068 -0.00000 0.00171 -0.00044 0.00127 -2.13941 D46 1.83961 -0.00001 0.00116 -0.00027 0.00089 1.84050 D47 1.90878 -0.00000 0.00109 -0.00025 0.00084 1.90963 D48 -0.16708 0.00000 0.00162 -0.00041 0.00120 -0.16588 D49 -2.46998 -0.00001 0.00107 -0.00024 0.00082 -2.46916 D50 -2.16023 -0.00000 0.00209 -0.00010 0.00199 -2.15824 D51 2.04709 0.00000 0.00261 -0.00027 0.00235 2.04944 D52 -0.25581 -0.00001 0.00206 -0.00009 0.00197 -0.25384 D53 -0.70007 0.00000 -0.02121 -0.00024 -0.02145 -0.72152 D54 2.47770 0.00000 -0.02336 0.00038 -0.02298 2.45472 D55 1.28596 -0.00002 -0.02164 -0.00041 -0.02205 1.26391 D56 -1.81945 -0.00002 -0.02379 0.00021 -0.02358 -1.84304 D57 -2.77846 -0.00000 -0.02040 -0.00029 -0.02069 -2.79915 D58 0.39931 -0.00001 -0.02255 0.00032 -0.02222 0.37709 D59 -1.44995 -0.00000 0.00071 0.00039 0.00110 -1.44885 D60 1.65041 -0.00001 0.00033 0.00021 0.00053 1.65094 D61 0.24421 0.00001 0.00059 0.00056 0.00115 0.24536 D62 -2.93861 0.00000 0.00020 0.00037 0.00058 -2.93803 D63 2.56834 0.00001 0.00103 0.00040 0.00143 2.56977 D64 -0.61448 -0.00001 0.00065 0.00021 0.00086 -0.61362 D65 -3.07121 0.00001 0.00031 0.00024 0.00055 -3.07066 D66 0.03110 -0.00000 -0.00005 0.00006 0.00002 0.03112 D67 -3.11453 -0.00001 -0.00047 -0.00073 -0.00120 -3.11573 D68 -0.99511 -0.00001 -0.00045 -0.00077 -0.00122 -0.99633 D69 1.04761 -0.00001 -0.00046 -0.00077 -0.00123 1.04638 D70 -1.06276 0.00000 -0.00008 -0.00007 -0.00015 -1.06291 D71 1.04102 0.00000 -0.00007 -0.00006 -0.00012 1.04089 D72 3.13161 -0.00000 -0.00018 -0.00003 -0.00020 3.13140 D73 3.13327 -0.00000 -0.00019 -0.00002 -0.00021 3.13306 D74 -1.04614 0.00000 -0.00018 -0.00001 -0.00018 -1.04632 D75 1.04445 -0.00000 -0.00029 0.00003 -0.00026 1.04418 D76 1.02407 -0.00000 -0.00006 -0.00006 -0.00011 1.02396 D77 3.12784 0.00000 -0.00004 -0.00004 -0.00008 3.12776 D78 -1.06475 -0.00000 -0.00015 -0.00001 -0.00016 -1.06492 D79 -3.10110 -0.00001 -0.00240 0.00046 -0.00194 -3.10304 D80 0.05088 -0.00002 -0.00431 0.00076 -0.00355 0.04733 D81 0.00449 -0.00000 -0.00025 -0.00015 -0.00040 0.00409 D82 -3.12672 -0.00002 -0.00215 0.00014 -0.00201 -3.12872 D83 3.09655 0.00001 0.00238 -0.00060 0.00178 3.09833 D84 -0.04298 0.00001 0.00228 -0.00042 0.00186 -0.04112 D85 -0.00999 0.00001 0.00032 -0.00001 0.00031 -0.00968 D86 3.13367 0.00000 0.00022 0.00018 0.00040 3.13406 D87 0.00245 -0.00000 -0.00004 0.00011 0.00006 0.00251 D88 -3.13701 -0.00000 -0.00033 0.00028 -0.00005 -3.13706 D89 3.13364 0.00002 0.00187 -0.00019 0.00167 3.13532 D90 -0.00582 0.00002 0.00158 -0.00002 0.00156 -0.00426 D91 -0.00398 0.00000 0.00026 0.00010 0.00037 -0.00361 D92 -3.14040 0.00000 -0.00028 0.00023 -0.00005 -3.14044 D93 3.13547 0.00000 0.00055 -0.00007 0.00048 3.13595 D94 -0.00094 0.00000 0.00001 0.00006 0.00007 -0.00088 D95 -0.00148 -0.00000 -0.00019 -0.00026 -0.00045 -0.00193 D96 -3.13427 -0.00001 -0.00055 -0.00005 -0.00060 -3.13487 D97 3.13494 0.00000 0.00035 -0.00039 -0.00004 3.13490 D98 0.00214 -0.00000 -0.00000 -0.00018 -0.00019 0.00196 D99 0.00856 -0.00000 -0.00010 0.00021 0.00011 0.00867 D100 -3.13511 -0.00000 -0.00000 0.00003 0.00003 -3.13508 D101 3.14139 0.00000 0.00025 0.00000 0.00026 -3.14154 D102 -0.00228 0.00000 0.00035 -0.00018 0.00017 -0.00210 D103 -3.12274 -0.00000 -0.00083 0.00018 -0.00065 -3.12338 D104 0.02048 -0.00000 -0.00073 0.00019 -0.00054 0.01994 D105 0.00062 -0.00000 -0.00011 0.00001 -0.00010 0.00052 D106 -3.13935 0.00000 -0.00001 0.00001 0.00000 -3.13934 D107 3.12792 0.00000 0.00073 -0.00019 0.00053 3.12845 D108 -0.02784 -0.00000 0.00069 -0.00021 0.00048 -0.02736 D109 0.00584 -0.00000 -0.00005 -0.00001 -0.00005 0.00579 D110 3.13327 -0.00001 -0.00009 -0.00002 -0.00011 3.13316 D111 -0.00451 0.00000 0.00017 0.00002 0.00019 -0.00432 D112 3.13589 0.00000 0.00009 -0.00001 0.00009 3.13598 D113 3.13546 0.00000 0.00007 0.00001 0.00008 3.13554 D114 -0.00732 -0.00000 -0.00001 -0.00001 -0.00002 -0.00734 D115 0.00191 -0.00000 -0.00007 -0.00004 -0.00012 0.00180 D116 -3.13807 -0.00000 -0.00008 -0.00005 -0.00013 -3.13820 D117 -3.13848 -0.00000 0.00001 -0.00002 -0.00001 -3.13850 D118 0.00472 -0.00000 0.00000 -0.00003 -0.00003 0.00469 D119 0.00457 0.00000 -0.00008 0.00005 -0.00004 0.00454 D120 -3.13166 0.00000 0.00005 -0.00002 0.00003 -3.13163 D121 -3.13863 0.00000 -0.00008 0.00005 -0.00002 -3.13865 D122 0.00832 0.00000 0.00005 -0.00001 0.00004 0.00836 D123 -0.00848 0.00000 0.00015 -0.00002 0.00012 -0.00836 D124 -3.13605 0.00000 0.00018 -0.00001 0.00018 -3.13587 D125 3.12779 -0.00000 0.00001 0.00004 0.00006 3.12785 D126 0.00022 0.00000 0.00005 0.00006 0.00011 0.00033 D127 3.11519 -0.00000 -0.00059 -0.00038 -0.00097 3.11423 D128 -0.03659 -0.00000 -0.00048 -0.00036 -0.00084 -0.03742 D129 0.00209 -0.00000 -0.00007 -0.00004 -0.00012 0.00197 D130 3.13349 -0.00000 0.00003 -0.00002 0.00001 3.13351 D131 -3.11735 0.00000 0.00050 0.00037 0.00087 -3.11648 D132 0.03140 0.00000 0.00040 0.00050 0.00091 0.03231 D133 -0.00286 0.00000 0.00000 0.00005 0.00005 -0.00281 D134 -3.13730 0.00001 -0.00010 0.00018 0.00009 -3.13721 D135 -0.00036 0.00000 0.00015 -0.00002 0.00013 -0.00023 D136 3.13704 0.00000 0.00014 0.00001 0.00015 3.13718 D137 -3.13176 0.00000 0.00004 -0.00004 -0.00000 -3.13176 D138 0.00563 0.00000 0.00003 -0.00002 0.00002 0.00565 D139 -0.00068 -0.00000 -0.00014 0.00008 -0.00006 -0.00075 D140 3.13818 -0.00000 -0.00018 0.00007 -0.00012 3.13806 D141 -3.13805 0.00000 -0.00014 0.00005 -0.00008 -3.13813 D142 0.00081 -0.00000 -0.00018 0.00004 -0.00014 0.00068 D143 -0.00007 -0.00000 0.00007 -0.00008 -0.00000 -0.00008 D144 3.13857 -0.00000 -0.00002 -0.00007 -0.00009 3.13848 D145 -3.13894 0.00000 0.00011 -0.00006 0.00005 -3.13889 D146 -0.00029 -0.00000 0.00002 -0.00006 -0.00004 -0.00033 D147 0.00189 -0.00000 -0.00000 0.00001 0.00001 0.00190 D148 3.13642 -0.00000 0.00010 -0.00012 -0.00002 3.13639 D149 -3.13677 0.00000 0.00009 0.00001 0.00010 -3.13667 D150 -0.00224 -0.00000 0.00019 -0.00012 0.00007 -0.00218 D151 3.10724 -0.00001 -0.00032 -0.00006 -0.00038 3.10686 D152 -0.03493 -0.00001 -0.00044 -0.00004 -0.00048 -0.03541 D153 0.00615 -0.00000 -0.00036 -0.00006 -0.00042 0.00573 D154 -3.13602 -0.00000 -0.00048 -0.00004 -0.00052 -3.13654 D155 -3.14128 0.00001 0.00027 0.00005 0.00032 -3.14095 D156 -0.01445 0.00000 0.00031 0.00009 0.00040 -0.01405 D157 -0.04016 0.00000 0.00032 0.00006 0.00037 -0.03979 D158 3.08667 0.00000 0.00035 0.00009 0.00045 3.08712 D159 0.02574 0.00000 0.00014 0.00003 0.00017 0.02591 D160 -3.12509 -0.00000 -0.00003 0.00004 0.00001 -3.12508 D161 -3.11528 0.00000 0.00026 0.00000 0.00027 -3.11501 D162 0.01707 0.00000 0.00009 0.00001 0.00010 0.01718 D163 -0.02375 0.00000 0.00012 0.00002 0.00014 -0.02362 D164 3.12734 0.00000 0.00020 -0.00001 0.00020 3.12754 D165 3.12715 0.00000 0.00030 0.00001 0.00030 3.12745 D166 -0.00494 0.00000 0.00038 -0.00002 0.00036 -0.00457 D167 -0.01022 -0.00000 -0.00016 -0.00002 -0.00018 -0.01040 D168 -3.13133 -0.00000 -0.00028 -0.00001 -0.00029 -3.13162 D169 3.12188 -0.00000 -0.00024 0.00000 -0.00024 3.12163 D170 0.00077 -0.00000 -0.00037 0.00002 -0.00035 0.00041 D171 0.04257 -0.00000 -0.00006 -0.00001 -0.00007 0.04250 D172 -3.08441 0.00000 -0.00009 -0.00005 -0.00014 -3.08456 D173 -3.11937 0.00000 0.00006 -0.00003 0.00003 -3.11934 D174 0.03682 0.00000 0.00003 -0.00007 -0.00004 0.03679 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.074285 0.001800 NO RMS Displacement 0.011850 0.001200 NO Predicted change in Energy=-1.275553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.424787 -0.493696 -0.159863 2 8 0 0.802477 -0.952730 -1.201453 3 6 0 1.758477 0.154876 -1.137029 4 6 0 1.105787 0.995185 -0.062033 5 6 0 0.774053 2.383442 -0.449753 6 8 0 0.751165 2.828607 -1.584186 7 8 0 0.431138 3.140023 0.634551 8 6 0 0.001986 4.487101 0.346213 9 6 0 -0.295165 5.166960 1.670361 10 1 0 -1.094884 4.646926 2.208548 11 1 0 0.593977 5.185940 2.309111 12 1 0 -0.615779 6.200069 1.495902 13 1 0 0.794115 5.001401 -0.207167 14 1 0 -0.880566 4.446625 -0.300562 15 1 0 1.604378 0.954016 0.905759 16 1 0 1.728994 0.673233 -2.099109 17 6 0 3.157186 -0.346770 -0.864514 18 6 0 3.408772 -1.366942 0.062203 19 6 0 4.715056 -1.777901 0.326413 20 6 0 5.789926 -1.173327 -0.329462 21 6 0 5.548322 -0.157314 -1.255076 22 6 0 4.240082 0.248046 -1.523049 23 1 0 4.054834 1.036079 -2.249550 24 1 0 6.377039 0.315598 -1.775728 25 1 0 6.807292 -1.495323 -0.123376 26 1 0 4.894160 -2.573709 1.045018 27 1 0 2.578781 -1.846991 0.572809 28 6 0 -1.709133 0.656905 -0.809679 29 6 0 -1.796458 0.793414 -2.202515 30 6 0 -2.728894 1.661901 -2.767821 31 6 0 -3.587511 2.399525 -1.951074 32 6 0 -3.507104 2.265433 -0.564357 33 6 0 -2.569417 1.402204 0.007509 34 1 0 -2.523138 1.305128 1.087293 35 1 0 -4.178093 2.829044 0.078848 36 1 0 -4.316098 3.073849 -2.392923 37 1 0 -2.782445 1.762096 -3.848338 38 1 0 -1.135865 0.218900 -2.845686 39 6 0 -1.348724 -2.105100 -0.577797 40 6 0 -0.730083 -3.222531 -1.161751 41 6 0 -1.451583 -4.392476 -1.417279 42 6 0 -2.805748 -4.471121 -1.094803 43 6 0 -3.436042 -3.369679 -0.512571 44 6 0 -2.713421 -2.204511 -0.258054 45 1 0 -3.227943 -1.359447 0.191247 46 1 0 -4.492091 -3.415516 -0.258422 47 1 0 -3.366552 -5.380123 -1.296926 48 1 0 -0.949554 -5.241923 -1.874034 49 1 0 0.319073 -3.174155 -1.426546 50 6 0 -0.487988 -0.681822 1.693952 51 6 0 -0.535460 -1.954184 2.284321 52 6 0 -0.541051 -2.094242 3.674139 53 6 0 -0.530578 -0.966898 4.493759 54 6 0 -0.485758 0.304634 3.916964 55 6 0 -0.439161 0.447194 2.531137 56 1 0 -0.350849 1.440733 2.104170 57 1 0 -0.467870 1.189724 4.547374 58 1 0 -0.548124 -1.076123 5.574901 59 1 0 -0.562526 -3.088775 4.111602 60 1 0 -0.568898 -2.841073 1.662318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322889 0.1221189 0.0963028 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.6628440061 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999967 -0.000030 -0.000207 -0.008158 Ang= -0.94 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34496344 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000007125 -0.000013333 -0.000005511 2 8 -0.000018014 0.000009638 -0.000005977 3 6 0.000038437 0.000019342 -0.000001903 4 6 -0.000013391 0.000004509 0.000002800 5 6 -0.000002471 -0.000014045 -0.000012912 6 8 -0.000001430 0.000006033 0.000005119 7 8 0.000014335 0.000014214 0.000011375 8 6 -0.000016892 -0.000006682 -0.000003975 9 6 0.000002081 0.000004288 0.000001446 10 1 -0.000000615 -0.000000303 0.000001550 11 1 -0.000000643 0.000000220 -0.000002034 12 1 -0.000000029 0.000000999 0.000001111 13 1 0.000002419 0.000004750 -0.000000139 14 1 0.000005014 0.000000090 0.000002305 15 1 -0.000000435 -0.000003645 -0.000002238 16 1 0.000003551 -0.000001747 -0.000003428 17 6 -0.000016872 -0.000027384 0.000009726 18 6 0.000008086 0.000009720 -0.000014138 19 6 -0.000004465 -0.000002115 -0.000002001 20 6 0.000008231 0.000000233 -0.000000597 21 6 0.000001403 0.000005017 0.000004099 22 6 -0.000002344 0.000002901 -0.000006326 23 1 -0.000002868 0.000001090 0.000003547 24 1 -0.000002298 0.000000646 -0.000000195 25 1 -0.000001853 -0.000001650 0.000001196 26 1 0.000000411 -0.000001517 -0.000001487 27 1 -0.000005047 -0.000000848 0.000014198 28 6 -0.000000756 -0.000011314 0.000005291 29 6 0.000000759 0.000009382 0.000001114 30 6 -0.000000492 -0.000001869 -0.000002472 31 6 -0.000001622 -0.000003662 0.000002832 32 6 0.000000908 0.000006489 -0.000003911 33 6 -0.000001954 -0.000003525 -0.000007296 34 1 0.000000057 0.000000764 -0.000000188 35 1 0.000001414 0.000000025 0.000001556 36 1 0.000001431 0.000001237 0.000001131 37 1 0.000001138 0.000001317 -0.000001385 38 1 0.000002356 -0.000002415 -0.000003691 39 6 0.000015165 0.000002672 -0.000003509 40 6 -0.000018081 0.000000410 0.000013649 41 6 0.000002675 -0.000000125 -0.000003238 42 6 -0.000004559 -0.000001094 0.000004775 43 6 0.000004127 -0.000003816 -0.000007226 44 6 -0.000009460 0.000004547 0.000000473 45 1 0.000002032 -0.000006077 -0.000002713 46 1 0.000002342 0.000000419 0.000000058 47 1 0.000001793 0.000000733 -0.000001064 48 1 0.000001900 -0.000003094 -0.000000032 49 1 0.000001342 -0.000000166 -0.000001484 50 6 -0.000012294 0.000013616 0.000006063 51 6 0.000005040 -0.000008466 0.000007358 52 6 -0.000002095 0.000001311 -0.000000404 53 6 0.000002696 -0.000000564 0.000001436 54 6 0.000000454 0.000001506 -0.000003404 55 6 0.000004247 -0.000007689 0.000002560 56 1 -0.000000345 0.000001870 -0.000002117 57 1 -0.000001067 0.000002327 0.000002076 58 1 -0.000001538 -0.000001753 0.000000345 59 1 0.000001140 -0.000001347 -0.000000108 60 1 -0.000000179 -0.000002074 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038437 RMS 0.000006831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019302 RMS 0.000003372 Search for a local minimum. Step number 31 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 DE= 1.27D-06 DEPred=-1.28D-06 R=-9.92D-01 Trust test=-9.92D-01 RLast= 5.71D-02 DXMaxT set to 7.47D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00232 0.00304 0.00359 0.00531 Eigenvalues --- 0.00616 0.00727 0.01084 0.01199 0.01593 Eigenvalues --- 0.01747 0.01817 0.01987 0.02210 0.02353 Eigenvalues --- 0.02414 0.02625 0.02732 0.02767 0.02832 Eigenvalues --- 0.02837 0.02842 0.02848 0.02848 0.02853 Eigenvalues --- 0.02854 0.02855 0.02855 0.02856 0.02857 Eigenvalues --- 0.02858 0.02858 0.02859 0.02859 0.02861 Eigenvalues --- 0.02861 0.02862 0.02862 0.02863 0.02863 Eigenvalues --- 0.02866 0.02871 0.02879 0.02889 0.02913 Eigenvalues --- 0.02937 0.03173 0.03422 0.03660 0.04435 Eigenvalues --- 0.04523 0.05113 0.05476 0.05521 0.05552 Eigenvalues --- 0.05681 0.06114 0.06413 0.07409 0.08457 Eigenvalues --- 0.09461 0.11379 0.12696 0.13258 0.13710 Eigenvalues --- 0.14585 0.15655 0.15895 0.15938 0.15954 Eigenvalues --- 0.15991 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16007 0.16009 0.16039 0.16056 Eigenvalues --- 0.16070 0.16139 0.16189 0.16345 0.16730 Eigenvalues --- 0.20704 0.21365 0.21911 0.21948 0.21994 Eigenvalues --- 0.22000 0.22007 0.22010 0.22023 0.22057 Eigenvalues --- 0.22154 0.22293 0.23173 0.23471 0.23480 Eigenvalues --- 0.23803 0.24050 0.24690 0.24818 0.25062 Eigenvalues --- 0.25810 0.26280 0.27269 0.27706 0.28860 Eigenvalues --- 0.29005 0.29790 0.31626 0.31809 0.31860 Eigenvalues --- 0.32101 0.32142 0.32236 0.32294 0.32360 Eigenvalues --- 0.32431 0.32553 0.33245 0.33250 0.33255 Eigenvalues --- 0.33260 0.33262 0.33266 0.33271 0.33272 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33436 Eigenvalues --- 0.33510 0.33638 0.33688 0.33825 0.34130 Eigenvalues --- 0.36637 0.38469 0.43259 0.49683 0.50450 Eigenvalues --- 0.50510 0.50544 0.50573 0.50677 0.50939 Eigenvalues --- 0.51193 0.51960 0.54103 0.55789 0.56010 Eigenvalues --- 0.56383 0.56543 0.56571 0.56680 0.56721 Eigenvalues --- 0.56736 0.56762 0.56788 0.56806 0.56844 Eigenvalues --- 0.56878 0.57097 0.57963 0.99718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.51799004D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22621 0.63121 0.00000 0.00000 0.14258 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059678 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16313 -0.00000 0.00048 -0.00049 -0.00002 3.16311 R2 4.03933 -0.00001 -0.00028 0.00009 -0.00020 4.03913 R3 3.48227 0.00000 0.00032 -0.00029 0.00003 3.48230 R4 3.59791 0.00000 0.00007 -0.00005 0.00002 3.59793 R5 3.52322 -0.00001 -0.00025 0.00025 -0.00000 3.52322 R6 2.76758 0.00002 -0.00047 0.00059 0.00012 2.76769 R7 2.85826 -0.00001 0.00007 -0.00009 -0.00002 2.85824 R8 2.06591 0.00000 0.00006 -0.00006 0.00000 2.06592 R9 2.85486 -0.00001 -0.00002 -0.00002 -0.00005 2.85482 R10 2.79503 -0.00000 0.00017 -0.00016 0.00001 2.79504 R11 2.05877 -0.00000 0.00002 -0.00003 -0.00001 2.05876 R12 2.30332 -0.00000 -0.00006 0.00006 -0.00000 2.30332 R13 2.58120 -0.00001 0.00005 -0.00008 -0.00003 2.58117 R14 2.72667 -0.00000 0.00004 -0.00004 -0.00000 2.72666 R15 2.86832 -0.00000 -0.00000 -0.00001 -0.00001 2.86832 R16 2.06854 0.00000 -0.00003 0.00003 0.00001 2.06855 R17 2.06910 -0.00000 0.00000 -0.00001 -0.00001 2.06909 R18 2.06977 -0.00000 0.00000 -0.00000 -0.00000 2.06977 R19 2.06917 -0.00000 -0.00001 0.00001 -0.00000 2.06917 R20 2.07056 -0.00000 -0.00001 0.00000 -0.00000 2.07056 R21 2.64754 0.00001 -0.00010 0.00011 0.00002 2.64756 R22 2.64571 -0.00000 0.00008 -0.00008 -0.00000 2.64571 R23 2.63552 -0.00000 0.00008 -0.00008 -0.00000 2.63552 R24 2.05281 -0.00001 -0.00013 0.00012 -0.00001 2.05280 R25 2.63955 0.00000 -0.00007 0.00007 0.00000 2.63956 R26 2.05432 -0.00000 0.00000 -0.00001 -0.00000 2.05431 R27 2.63711 -0.00001 0.00004 -0.00005 -0.00001 2.63710 R28 2.05380 -0.00000 -0.00001 0.00001 -0.00000 2.05380 R29 2.63725 0.00000 -0.00007 0.00008 0.00001 2.63725 R30 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05406 R31 2.05548 -0.00000 0.00003 -0.00003 -0.00001 2.05547 R32 2.64983 -0.00001 -0.00004 0.00002 -0.00001 2.64982 R33 2.64788 0.00001 -0.00009 0.00011 0.00002 2.64790 R34 2.63431 0.00000 -0.00003 0.00003 0.00001 2.63431 R35 2.05287 -0.00000 -0.00002 0.00001 -0.00001 2.05286 R36 2.63777 -0.00000 0.00001 -0.00001 -0.00000 2.63776 R37 2.05314 -0.00000 0.00000 -0.00000 -0.00000 2.05313 R38 2.63712 0.00000 -0.00002 0.00003 0.00001 2.63713 R39 2.05345 -0.00000 -0.00001 0.00000 -0.00000 2.05344 R40 2.63984 -0.00000 0.00001 -0.00002 -0.00001 2.63984 R41 2.05415 -0.00000 -0.00001 0.00000 -0.00000 2.05415 R42 2.05059 0.00000 -0.00003 0.00003 -0.00000 2.05059 R43 2.65395 0.00001 -0.00022 0.00026 0.00004 2.65399 R44 2.65540 0.00000 0.00022 -0.00023 -0.00000 2.65539 R45 2.64199 -0.00000 0.00015 -0.00017 -0.00002 2.64197 R46 2.04683 -0.00000 0.00003 -0.00003 0.00000 2.04683 R47 2.63475 0.00000 -0.00018 0.00020 0.00001 2.63477 R48 2.05470 -0.00000 -0.00001 0.00000 -0.00000 2.05470 R49 2.63848 0.00000 0.00021 -0.00022 -0.00000 2.63847 R50 2.05419 -0.00000 -0.00001 0.00001 -0.00000 2.05419 R51 2.63519 -0.00001 -0.00021 0.00022 0.00001 2.63519 R52 2.05445 -0.00000 -0.00001 0.00000 -0.00000 2.05445 R53 2.05341 0.00000 0.00002 -0.00001 0.00001 2.05342 R54 2.65215 -0.00001 0.00006 -0.00010 -0.00004 2.65211 R55 2.65770 0.00000 -0.00015 0.00017 0.00002 2.65772 R56 2.63970 0.00000 -0.00014 0.00016 0.00002 2.63972 R57 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R58 2.63398 0.00000 0.00011 -0.00012 -0.00001 2.63397 R59 2.05358 -0.00000 -0.00001 0.00000 -0.00000 2.05357 R60 2.63987 -0.00000 -0.00015 0.00015 0.00001 2.63988 R61 2.05373 -0.00000 -0.00001 0.00000 -0.00000 2.05373 R62 2.63413 0.00000 0.00014 -0.00014 -0.00000 2.63412 R63 2.05374 -0.00000 -0.00001 0.00000 -0.00000 2.05374 R64 2.05035 -0.00000 -0.00001 0.00000 -0.00000 2.05034 A1 1.26033 0.00000 0.00000 0.00003 0.00003 1.26036 A2 2.05197 0.00000 -0.00133 0.00150 0.00017 2.05214 A3 1.55790 0.00000 -0.00009 0.00010 0.00001 1.55791 A4 2.23435 -0.00001 0.00098 -0.00116 -0.00018 2.23417 A5 1.65117 0.00000 -0.00014 0.00018 0.00004 1.65122 A6 2.81474 0.00001 -0.00003 0.00008 0.00005 2.81479 A7 1.61987 -0.00000 0.00039 -0.00041 -0.00002 1.61985 A8 1.68386 -0.00001 -0.00050 0.00045 -0.00005 1.68381 A9 1.97144 0.00000 0.00041 -0.00039 0.00003 1.97147 A10 1.68747 -0.00000 0.00021 -0.00025 -0.00004 1.68744 A11 1.81711 -0.00000 -0.00020 0.00017 -0.00003 1.81708 A12 1.74137 -0.00001 0.00018 -0.00025 -0.00007 1.74130 A13 1.87788 0.00000 0.00011 -0.00011 0.00000 1.87788 A14 1.94032 0.00000 0.00071 -0.00071 0.00000 1.94032 A15 1.92880 -0.00000 -0.00041 0.00035 -0.00006 1.92874 A16 2.04407 0.00000 -0.00042 0.00055 0.00012 2.04419 A17 1.91895 -0.00000 -0.00008 0.00007 -0.00001 1.91893 A18 1.46006 0.00001 -0.00006 0.00013 0.00007 1.46013 A19 2.07280 -0.00000 0.00013 -0.00011 0.00002 2.07282 A20 1.91988 -0.00000 0.00008 -0.00009 -0.00001 1.91987 A21 2.01743 -0.00000 -0.00024 0.00022 -0.00002 2.01741 A22 1.99641 -0.00000 0.00014 -0.00013 0.00001 1.99641 A23 1.95086 0.00000 -0.00003 -0.00001 -0.00004 1.95082 A24 2.20309 -0.00000 -0.00002 -0.00000 -0.00002 2.20307 A25 1.94777 -0.00001 0.00006 -0.00009 -0.00003 1.94774 A26 2.13155 0.00001 -0.00003 0.00008 0.00005 2.13160 A27 2.01879 -0.00001 -0.00004 0.00002 -0.00002 2.01876 A28 1.87765 -0.00000 -0.00002 0.00001 -0.00001 1.87764 A29 1.90121 -0.00000 -0.00005 0.00002 -0.00003 1.90118 A30 1.89998 0.00000 -0.00001 0.00004 0.00003 1.90001 A31 1.95223 0.00000 0.00004 -0.00005 -0.00000 1.95223 A32 1.95420 -0.00000 -0.00000 0.00001 0.00000 1.95421 A33 1.87763 -0.00000 0.00003 -0.00003 0.00001 1.87763 A34 1.93793 -0.00000 -0.00005 0.00001 -0.00004 1.93789 A35 1.93660 0.00000 0.00005 -0.00001 0.00004 1.93664 A36 1.91847 -0.00000 -0.00000 -0.00001 -0.00001 1.91845 A37 1.89072 0.00000 -0.00002 0.00003 0.00001 1.89073 A38 1.88837 0.00000 -0.00001 0.00001 0.00000 1.88837 A39 1.89036 -0.00000 0.00003 -0.00003 0.00000 1.89036 A40 2.12630 0.00000 0.00060 -0.00061 -0.00002 2.12628 A41 2.08311 0.00000 -0.00067 0.00070 0.00004 2.08315 A42 2.07327 -0.00001 0.00003 -0.00006 -0.00003 2.07324 A43 2.10374 0.00000 -0.00007 0.00008 0.00001 2.10375 A44 2.08920 0.00000 -0.00019 0.00022 0.00004 2.08924 A45 2.09021 -0.00000 0.00024 -0.00029 -0.00005 2.09016 A46 2.09933 0.00000 0.00009 -0.00008 0.00001 2.09934 A47 2.08892 -0.00000 -0.00006 0.00005 -0.00001 2.08891 A48 2.09493 -0.00000 -0.00002 0.00003 0.00000 2.09493 A49 2.08673 -0.00000 -0.00008 0.00006 -0.00001 2.08672 A50 2.09795 0.00000 0.00003 -0.00002 0.00001 2.09796 A51 2.09849 0.00000 0.00004 -0.00005 -0.00000 2.09849 A52 2.09570 0.00000 0.00004 -0.00005 -0.00000 2.09570 A53 2.09726 -0.00000 0.00002 -0.00003 -0.00000 2.09725 A54 2.09019 -0.00000 -0.00007 0.00007 0.00001 2.09020 A55 2.10755 0.00000 -0.00002 0.00004 0.00002 2.10757 A56 2.08316 -0.00000 0.00002 -0.00002 -0.00000 2.08315 A57 2.09248 -0.00000 0.00001 -0.00002 -0.00002 2.09246 A58 2.04257 -0.00000 -0.00027 0.00029 0.00002 2.04259 A59 2.15841 -0.00000 0.00025 -0.00027 -0.00002 2.15839 A60 2.08206 0.00000 0.00001 -0.00001 -0.00000 2.08206 A61 2.10031 -0.00000 -0.00002 0.00002 -0.00000 2.10031 A62 2.09294 0.00000 -0.00006 0.00008 0.00002 2.09295 A63 2.08994 -0.00000 0.00008 -0.00010 -0.00002 2.08992 A64 2.09831 0.00000 0.00002 -0.00001 0.00001 2.09832 A65 2.08716 -0.00000 0.00002 -0.00002 -0.00001 2.08716 A66 2.09771 -0.00000 -0.00004 0.00004 -0.00000 2.09771 A67 2.08889 0.00000 -0.00001 0.00001 -0.00000 2.08889 A68 2.09722 -0.00000 -0.00003 0.00002 -0.00001 2.09721 A69 2.09708 0.00000 0.00004 -0.00004 0.00001 2.09709 A70 2.10000 -0.00000 -0.00003 0.00003 -0.00001 2.09999 A71 2.09740 0.00000 0.00003 -0.00003 -0.00000 2.09740 A72 2.08577 0.00000 0.00000 0.00001 0.00001 2.08578 A73 2.09677 -0.00000 0.00003 -0.00003 0.00000 2.09677 A74 2.10199 -0.00000 -0.00003 0.00002 -0.00001 2.10199 A75 2.08434 0.00000 -0.00001 0.00001 0.00000 2.08434 A76 2.15426 0.00002 0.00033 -0.00028 0.00006 2.15432 A77 2.07285 -0.00001 -0.00031 0.00027 -0.00004 2.07281 A78 2.05571 -0.00000 -0.00001 -0.00001 -0.00002 2.05569 A79 2.11121 -0.00000 0.00001 -0.00001 -0.00000 2.11121 A80 2.08609 -0.00000 0.00001 -0.00003 -0.00003 2.08607 A81 2.08583 0.00000 -0.00002 0.00004 0.00003 2.08586 A82 2.10152 0.00000 0.00001 0.00001 0.00001 2.10153 A83 2.08549 -0.00000 -0.00010 0.00009 -0.00001 2.08548 A84 2.09617 0.00000 0.00010 -0.00010 -0.00000 2.09617 A85 2.08335 -0.00000 0.00000 -0.00001 -0.00001 2.08334 A86 2.10045 0.00000 0.00008 -0.00008 -0.00001 2.10044 A87 2.09939 0.00000 -0.00008 0.00009 0.00001 2.09940 A88 2.09593 -0.00000 -0.00002 0.00002 -0.00000 2.09593 A89 2.09755 0.00000 -0.00007 0.00008 0.00002 2.09757 A90 2.08970 -0.00000 0.00009 -0.00010 -0.00001 2.08969 A91 2.11865 0.00000 0.00001 0.00001 0.00002 2.11867 A92 2.09317 -0.00000 -0.00008 0.00008 -0.00000 2.09316 A93 2.07135 -0.00000 0.00007 -0.00009 -0.00002 2.07133 A94 2.10701 -0.00000 -0.00019 0.00020 0.00001 2.10702 A95 2.10564 -0.00000 0.00009 -0.00012 -0.00003 2.10561 A96 2.06981 0.00001 0.00010 -0.00008 0.00002 2.06983 A97 2.10548 -0.00000 -0.00003 0.00001 -0.00001 2.10546 A98 2.09614 0.00000 -0.00004 0.00005 0.00001 2.09615 A99 2.08157 0.00000 0.00007 -0.00006 0.00000 2.08157 A100 2.09895 0.00000 -0.00003 0.00003 0.00000 2.09895 A101 2.08560 0.00000 0.00010 -0.00010 -0.00000 2.08560 A102 2.09860 -0.00000 -0.00006 0.00006 -0.00000 2.09860 A103 2.08706 0.00000 0.00003 -0.00002 0.00001 2.08707 A104 2.09852 -0.00000 -0.00007 0.00007 0.00000 2.09852 A105 2.09757 -0.00000 0.00003 -0.00004 -0.00001 2.09756 A106 2.09978 -0.00000 0.00002 -0.00003 -0.00001 2.09977 A107 2.09706 -0.00000 0.00002 -0.00003 -0.00001 2.09705 A108 2.08616 0.00000 -0.00004 0.00006 0.00002 2.08619 A109 2.10430 -0.00000 -0.00010 0.00009 -0.00001 2.10429 A110 2.09865 0.00000 0.00016 -0.00015 0.00001 2.09867 A111 2.08014 -0.00000 -0.00007 0.00006 -0.00000 2.08014 D1 -0.06124 -0.00000 -0.00056 0.00058 0.00002 -0.06122 D2 1.43710 0.00000 -0.00024 0.00027 0.00003 1.43713 D3 3.12875 -0.00000 -0.00092 0.00091 -0.00001 3.12874 D4 -1.44550 0.00000 -0.00062 0.00056 -0.00007 -1.44557 D5 0.05786 0.00000 0.00052 -0.00053 -0.00002 0.05784 D6 2.07839 0.00000 0.00023 -0.00023 0.00000 2.07839 D7 -1.92622 -0.00000 0.00039 -0.00044 -0.00005 -1.92627 D8 -1.99295 -0.00000 0.00187 -0.00205 -0.00018 -1.99313 D9 0.02758 -0.00000 0.00158 -0.00174 -0.00016 0.02742 D10 2.30616 -0.00000 0.00174 -0.00195 -0.00021 2.30595 D11 0.20909 0.00000 -0.00064 0.00054 -0.00010 0.20899 D12 2.22962 0.00000 -0.00093 0.00085 -0.00008 2.22954 D13 -1.77498 -0.00000 -0.00077 0.00063 -0.00013 -1.77511 D14 2.31261 -0.00000 0.00142 -0.00163 -0.00021 2.31240 D15 -1.95004 -0.00000 0.00113 -0.00132 -0.00019 -1.95024 D16 0.32854 -0.00001 0.00129 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0.00074 0.00024 1.95067 D35 -2.36324 0.00000 -0.00057 0.00075 0.00019 -2.36305 D36 0.73706 -0.00000 -0.00059 0.00075 0.00017 0.73723 D37 2.24084 -0.00000 -0.00062 0.00076 0.00014 2.24098 D38 -0.94205 -0.00000 -0.00064 0.00077 0.00012 -0.94192 D39 0.49616 0.00000 -0.00025 0.00046 0.00021 0.49637 D40 -2.68673 0.00000 -0.00027 0.00046 0.00019 -2.68654 D41 0.08366 0.00000 0.00075 -0.00079 -0.00003 0.08363 D42 -1.92901 0.00000 0.00109 -0.00103 0.00006 -1.92894 D43 2.25211 0.00000 0.00070 -0.00063 0.00007 2.25219 D44 -0.06390 -0.00000 -0.00059 0.00062 0.00002 -0.06388 D45 -2.13941 0.00000 -0.00068 0.00065 -0.00003 -2.13943 D46 1.84050 0.00000 -0.00052 0.00057 0.00005 1.84055 D47 1.90963 -0.00000 -0.00053 0.00050 -0.00003 1.90960 D48 -0.16588 -0.00000 -0.00061 0.00053 -0.00008 -0.16596 D49 -2.46916 0.00000 -0.00046 0.00045 -0.00000 -2.46916 D50 -2.15824 -0.00000 -0.00138 0.00139 0.00001 -2.15823 D51 2.04944 -0.00000 -0.00146 0.00142 -0.00004 2.04940 D52 -0.25384 -0.00000 -0.00131 0.00134 0.00003 -0.25381 D53 -0.72152 -0.00000 0.01423 -0.01505 -0.00082 -0.72234 D54 2.45472 0.00000 0.01558 -0.01617 -0.00060 2.45412 D55 1.26391 -0.00000 0.01471 -0.01554 -0.00083 1.26308 D56 -1.84304 0.00000 0.01605 -0.01666 -0.00061 -1.84364 D57 -2.79915 -0.00000 0.01370 -0.01452 -0.00082 -2.79997 D58 0.37709 0.00000 0.01504 -0.01564 -0.00059 0.37650 D59 -1.44885 -0.00000 -0.00049 0.00042 -0.00007 -1.44892 D60 1.65094 -0.00000 -0.00012 0.00005 -0.00008 1.65087 D61 0.24536 0.00000 -0.00064 0.00066 0.00001 0.24538 D62 -2.93803 0.00000 -0.00027 0.00029 0.00001 -2.93802 D63 2.56977 -0.00000 -0.00071 0.00067 -0.00004 2.56973 D64 -0.61362 0.00000 -0.00034 0.00030 -0.00004 -0.61366 D65 -3.07066 0.00000 -0.00036 0.00061 0.00024 -3.07041 D66 0.03112 0.00000 -0.00001 0.00025 0.00024 0.03136 D67 -3.11573 -0.00001 0.00111 -0.00187 -0.00076 -3.11649 D68 -0.99633 -0.00001 0.00112 -0.00191 -0.00078 -0.99711 D69 1.04638 -0.00001 0.00113 -0.00191 -0.00077 1.04561 D70 -1.06291 -0.00000 0.00011 -0.00018 -0.00007 -1.06298 D71 1.04089 -0.00000 0.00008 -0.00014 -0.00006 1.04083 D72 3.13140 -0.00000 0.00015 -0.00019 -0.00004 3.13136 D73 3.13306 0.00000 0.00016 -0.00018 -0.00003 3.13303 D74 -1.04632 0.00000 0.00013 -0.00015 -0.00002 -1.04634 D75 1.04418 0.00000 0.00020 -0.00020 0.00000 1.04418 D76 1.02396 -0.00000 0.00008 -0.00012 -0.00004 1.02392 D77 3.12776 0.00000 0.00005 -0.00008 -0.00003 3.12773 D78 -1.06492 0.00000 0.00013 -0.00014 -0.00001 -1.06493 D79 -3.10304 0.00001 0.00169 -0.00146 0.00023 -3.10281 D80 0.04733 0.00001 0.00298 -0.00263 0.00035 0.04768 D81 0.00409 0.00000 0.00033 -0.00033 0.00001 0.00410 D82 -3.12872 0.00001 0.00163 -0.00150 0.00013 -3.12860 D83 3.09833 -0.00001 -0.00156 0.00134 -0.00022 3.09811 D84 -0.04112 -0.00001 -0.00162 0.00140 -0.00022 -0.04134 D85 -0.00968 -0.00000 -0.00027 0.00027 -0.00000 -0.00968 D86 3.13406 -0.00000 -0.00033 0.00033 -0.00000 3.13406 D87 0.00251 -0.00000 -0.00005 0.00006 0.00002 0.00252 D88 -3.13706 -0.00000 0.00002 -0.00000 0.00002 -3.13704 D89 3.13532 -0.00000 -0.00134 0.00124 -0.00010 3.13521 D90 -0.00426 -0.00000 -0.00127 0.00118 -0.00010 -0.00435 D91 -0.00361 -0.00000 -0.00031 0.00026 -0.00005 -0.00366 D92 -3.14044 0.00000 0.00002 0.00003 0.00006 -3.14038 D93 3.13595 -0.00000 -0.00038 0.00033 -0.00005 3.13590 D94 -0.00088 0.00000 -0.00005 0.00010 0.00005 -0.00082 D95 -0.00193 0.00000 0.00037 -0.00032 0.00005 -0.00187 D96 -3.13487 0.00000 0.00050 -0.00047 0.00003 -3.13484 D97 3.13490 -0.00000 0.00004 -0.00009 -0.00005 3.13485 D98 0.00196 -0.00000 0.00017 -0.00024 -0.00007 0.00188 D99 0.00867 -0.00000 -0.00008 0.00005 -0.00003 0.00864 D100 -3.13508 -0.00000 -0.00002 -0.00001 -0.00003 -3.13511 D101 -3.14154 -0.00000 -0.00021 0.00020 -0.00001 -3.14155 D102 -0.00210 -0.00000 -0.00015 0.00014 -0.00001 -0.00211 D103 -3.12338 -0.00000 0.00046 -0.00059 -0.00013 -3.12351 D104 0.01994 -0.00000 0.00035 -0.00050 -0.00015 0.01979 D105 0.00052 -0.00000 0.00006 -0.00008 -0.00002 0.00050 D106 -3.13934 -0.00000 -0.00005 0.00001 -0.00004 -3.13938 D107 3.12845 0.00000 -0.00037 0.00048 0.00012 3.12857 D108 -0.02736 0.00000 -0.00031 0.00043 0.00012 -0.02724 D109 0.00579 0.00000 0.00006 -0.00007 -0.00000 0.00578 D110 3.13316 -0.00000 0.00012 -0.00012 -0.00000 3.13316 D111 -0.00432 0.00000 -0.00015 0.00017 0.00002 -0.00430 D112 3.13598 -0.00000 -0.00008 0.00008 0.00000 3.13598 D113 3.13554 0.00000 -0.00004 0.00008 0.00004 3.13558 D114 -0.00734 0.00000 0.00004 -0.00001 0.00002 -0.00732 D115 0.00180 0.00000 0.00011 -0.00011 0.00000 0.00180 D116 -3.13820 -0.00000 0.00011 -0.00012 -0.00001 -3.13821 D117 -3.13850 0.00000 0.00004 -0.00001 0.00002 -3.13848 D118 0.00469 -0.00000 0.00004 -0.00003 0.00000 0.00470 D119 0.00454 -0.00000 0.00001 -0.00004 -0.00003 0.00451 D120 -3.13163 -0.00000 -0.00004 0.00001 -0.00003 -3.13166 D121 -3.13865 0.00000 0.00002 -0.00002 -0.00001 -3.13866 D122 0.00836 0.00000 -0.00004 0.00003 -0.00001 0.00835 D123 -0.00836 0.00000 -0.00010 0.00013 0.00003 -0.00833 D124 -3.13587 0.00000 -0.00015 0.00018 0.00003 -3.13585 D125 3.12785 0.00000 -0.00005 0.00008 0.00003 3.12788 D126 0.00033 0.00000 -0.00010 0.00013 0.00003 0.00036 D127 3.11423 -0.00000 0.00077 -0.00091 -0.00014 3.11408 D128 -0.03742 -0.00000 0.00069 -0.00080 -0.00011 -0.03753 D129 0.00197 -0.00000 0.00013 -0.00018 -0.00005 0.00192 D130 3.13351 -0.00000 0.00006 -0.00007 -0.00001 3.13350 D131 -3.11648 0.00000 -0.00069 0.00084 0.00015 -3.11633 D132 0.03231 0.00000 -0.00071 0.00091 0.00020 0.03251 D133 -0.00281 0.00000 -0.00007 0.00013 0.00006 -0.00275 D134 -3.13721 0.00000 -0.00009 0.00020 0.00011 -3.13711 D135 -0.00023 -0.00000 -0.00012 0.00011 -0.00000 -0.00023 D136 3.13718 -0.00000 -0.00014 0.00013 -0.00000 3.13718 D137 -3.13176 -0.00000 -0.00004 0.00000 -0.00004 -3.13180 D138 0.00565 -0.00000 -0.00006 0.00002 -0.00004 0.00561 D139 -0.00075 0.00000 0.00004 0.00000 0.00004 -0.00071 D140 3.13806 0.00000 0.00009 -0.00003 0.00006 3.13812 D141 -3.13813 0.00000 0.00006 -0.00002 0.00004 -3.13810 D142 0.00068 0.00000 0.00011 -0.00005 0.00005 0.00073 D143 -0.00008 -0.00000 0.00002 -0.00005 -0.00003 -0.00010 D144 3.13848 -0.00000 0.00010 -0.00012 -0.00002 3.13846 D145 -3.13889 -0.00000 -0.00003 -0.00001 -0.00004 -3.13893 D146 -0.00033 -0.00000 0.00005 -0.00008 -0.00003 -0.00037 D147 0.00190 -0.00000 -0.00000 -0.00002 -0.00002 0.00188 D148 3.13639 -0.00000 0.00002 -0.00009 -0.00007 3.13632 D149 -3.13667 -0.00000 -0.00008 0.00005 -0.00003 -3.13670 D150 -0.00218 -0.00000 -0.00006 -0.00002 -0.00008 -0.00226 D151 3.10686 -0.00000 0.00031 -0.00034 -0.00003 3.10683 D152 -0.03541 -0.00000 0.00037 -0.00043 -0.00007 -0.03547 D153 0.00573 0.00000 0.00033 -0.00034 -0.00001 0.00572 D154 -3.13654 -0.00000 0.00039 -0.00044 -0.00005 -3.13659 D155 -3.14095 0.00000 -0.00026 0.00030 0.00004 -3.14091 D156 -0.01405 0.00000 -0.00032 0.00036 0.00004 -0.01401 D157 -0.03979 0.00000 -0.00029 0.00031 0.00002 -0.03977 D158 3.08712 -0.00000 -0.00035 0.00037 0.00002 3.08714 D159 0.02591 -0.00000 -0.00014 0.00013 -0.00001 0.02591 D160 -3.12508 -0.00000 -0.00002 0.00001 -0.00000 -3.12509 D161 -3.11501 0.00000 -0.00019 0.00022 0.00003 -3.11498 D162 0.01718 0.00000 -0.00007 0.00010 0.00003 0.01721 D163 -0.02362 0.00000 -0.00010 0.00012 0.00002 -0.02360 D164 3.12754 -0.00000 -0.00016 0.00015 -0.00001 3.12753 D165 3.12745 0.00000 -0.00022 0.00024 0.00001 3.12747 D166 -0.00457 -0.00000 -0.00029 0.00027 -0.00002 -0.00459 D167 -0.01040 -0.00000 0.00014 -0.00014 -0.00001 -0.01041 D168 -3.13162 0.00000 0.00023 -0.00023 0.00001 -3.13161 D169 3.12163 0.00000 0.00020 -0.00017 0.00002 3.12166 D170 0.00041 0.00000 0.00030 -0.00026 0.00004 0.00045 D171 0.04250 -0.00000 0.00006 -0.00007 -0.00001 0.04249 D172 -3.08456 -0.00000 0.00011 -0.00012 -0.00001 -3.08457 D173 -3.11934 -0.00000 -0.00004 0.00001 -0.00003 -3.11937 D174 0.03679 -0.00000 0.00002 -0.00004 -0.00003 0.03676 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003117 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-2.712706D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.424403 -0.493857 -0.160036 2 8 0 0.803128 -0.952056 -1.201663 3 6 0 1.758492 0.156170 -1.137075 4 6 0 1.105170 0.995893 -0.062021 5 6 0 0.772601 2.383998 -0.449592 6 8 0 0.749543 2.829274 -1.583977 7 8 0 0.429122 3.140185 0.634787 8 6 0 -0.001149 4.486929 0.346565 9 6 0 -0.299833 5.166090 1.670722 10 1 0 -1.099451 4.645128 2.208160 11 1 0 0.588830 5.185700 2.310117 12 1 0 -0.621293 6.198950 1.496359 13 1 0 0.790877 5.002147 -0.206114 14 1 0 -0.883218 4.445821 -0.300818 15 1 0 1.603730 0.954956 0.905792 16 1 0 1.728669 0.674671 -2.099068 17 6 0 3.157495 -0.344655 -0.864698 18 6 0 3.409820 -1.364173 0.062552 19 6 0 4.716380 -1.774204 0.326827 20 6 0 5.790818 -1.169338 -0.329491 21 6 0 5.548488 -0.154006 -1.255658 22 6 0 4.239968 0.250426 -1.523685 23 1 0 4.054175 1.037946 -2.250598 24 1 0 6.376857 0.319103 -1.776680 25 1 0 6.808400 -1.490644 -0.123398 26 1 0 4.896033 -2.569523 1.045833 27 1 0 2.580210 -1.844545 0.573463 28 6 0 -1.709599 0.656029 -0.809474 29 6 0 -1.796963 0.793057 -2.202250 30 6 0 -2.730147 1.660951 -2.767238 31 6 0 -3.589462 2.397471 -1.950233 32 6 0 -3.509003 2.262881 -0.563562 33 6 0 -2.570595 1.400230 0.007986 34 1 0 -2.524294 1.302727 1.087730 35 1 0 -4.180507 2.825648 0.079841 36 1 0 -4.318614 3.071336 -2.391846 37 1 0 -2.783721 1.761559 -3.847714 38 1 0 -1.135814 0.219438 -2.845640 39 6 0 -1.347429 -2.105745 -0.578160 40 6 0 -0.728229 -3.222784 -1.162323 41 6 0 -1.449080 -4.393129 -1.417798 42 6 0 -2.803144 -4.472616 -1.095068 43 6 0 -3.433993 -3.371579 -0.512676 44 6 0 -2.712018 -2.205993 -0.258225 45 1 0 -3.226996 -1.361236 0.191143 46 1 0 -4.489968 -3.418043 -0.258340 47 1 0 -3.363420 -5.381959 -1.297110 48 1 0 -0.946628 -5.242239 -1.874712 49 1 0 0.320858 -3.173750 -1.427273 50 6 0 -0.487243 -0.682455 1.693741 51 6 0 -0.533610 -1.954967 2.283825 52 6 0 -0.538897 -2.095320 3.673624 53 6 0 -0.529206 -0.968143 4.493476 54 6 0 -0.485498 0.303554 3.916953 55 6 0 -0.439219 0.446443 2.531151 56 1 0 -0.351785 1.440144 2.104384 57 1 0 -0.468220 1.188510 4.547565 58 1 0 -0.546529 -1.077607 5.574596 59 1 0 -0.559517 -3.089960 4.110881 60 1 0 -0.566457 -2.841747 1.661639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322994 0.1221156 0.0963027 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.6790501470 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000029 -0.000338 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.34496337 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000675 -0.000004263 0.000000628 2 8 -0.000004276 0.000003509 0.000000214 3 6 0.000009211 0.000000205 0.000004452 4 6 0.000002650 0.000010243 0.000002855 5 6 -0.000007421 -0.000003584 -0.000002356 6 8 0.000001142 0.000001215 -0.000002293 7 8 0.000008049 0.000004775 0.000006189 8 6 -0.000006395 -0.000002618 -0.000002614 9 6 -0.000000359 0.000000404 -0.000000856 10 1 0.000000247 0.000000384 -0.000000014 11 1 0.000000102 0.000000834 0.000000088 12 1 0.000000957 0.000001127 -0.000000263 13 1 0.000003202 0.000002192 -0.000001150 14 1 0.000002892 0.000000631 0.000002247 15 1 0.000000224 -0.000001159 -0.000002437 16 1 -0.000001387 -0.000000604 -0.000000577 17 6 -0.000000972 -0.000006796 -0.000003803 18 6 0.000004661 0.000009651 -0.000000898 19 6 -0.000006687 -0.000002903 -0.000001976 20 6 0.000003807 -0.000004679 0.000003623 21 6 -0.000000878 0.000006731 0.000002016 22 6 -0.000003072 -0.000001130 -0.000005923 23 1 -0.000001637 -0.000000459 0.000002001 24 1 -0.000001490 -0.000000798 0.000000301 25 1 -0.000000004 0.000000384 -0.000001520 26 1 0.000000542 0.000000050 -0.000000928 27 1 -0.000004475 -0.000002533 0.000003755 28 6 0.000000388 -0.000006132 -0.000003304 29 6 0.000002108 0.000004880 0.000000662 30 6 0.000000698 -0.000001453 -0.000002330 31 6 0.000000272 -0.000000618 0.000002183 32 6 0.000000338 0.000002577 -0.000000713 33 6 0.000000481 -0.000002258 0.000000495 34 1 0.000001003 0.000001616 -0.000001057 35 1 0.000000819 0.000000226 0.000000340 36 1 0.000001064 0.000000371 -0.000000306 37 1 0.000000673 0.000000243 -0.000000648 38 1 0.000000368 -0.000000669 -0.000000710 39 6 0.000004863 0.000006322 0.000004835 40 6 -0.000001871 -0.000004603 -0.000002902 41 6 -0.000003287 -0.000000794 -0.000003044 42 6 0.000000548 0.000000268 0.000006435 43 6 0.000006211 -0.000003088 -0.000004838 44 6 -0.000010142 0.000000507 -0.000002511 45 1 -0.000000263 -0.000000481 0.000000403 46 1 0.000000192 0.000000006 0.000000060 47 1 0.000000345 -0.000000815 -0.000000865 48 1 0.000000808 -0.000002097 0.000000181 49 1 0.000000250 0.000000309 0.000000116 50 6 0.000002284 -0.000004268 -0.000001505 51 6 0.000000029 0.000003414 0.000000120 52 6 -0.000001923 -0.000001546 0.000003795 53 6 0.000002717 -0.000001824 -0.000000859 54 6 -0.000001955 0.000003608 -0.000000077 55 6 -0.000001495 -0.000002369 0.000003284 56 1 -0.000000603 -0.000000173 0.000000306 57 1 -0.000000508 0.000000240 0.000001215 58 1 -0.000001311 -0.000000014 0.000000473 59 1 0.000000035 -0.000000225 -0.000000025 60 1 -0.000001098 -0.000001970 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010243 RMS 0.000002992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007949 RMS 0.000001492 Search for a local minimum. Step number 32 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 DE= 6.98D-08 DEPred=-2.71D-08 R=-2.57D+00 Trust test=-2.57D+00 RLast= 2.75D-03 DXMaxT set to 3.74D-01 ITU= -1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00222 0.00304 0.00359 0.00518 Eigenvalues --- 0.00608 0.00722 0.00864 0.01099 0.01587 Eigenvalues --- 0.01791 0.01826 0.01952 0.02238 0.02338 Eigenvalues --- 0.02410 0.02557 0.02715 0.02776 0.02820 Eigenvalues --- 0.02838 0.02842 0.02848 0.02848 0.02854 Eigenvalues --- 0.02854 0.02855 0.02855 0.02856 0.02857 Eigenvalues --- 0.02858 0.02859 0.02859 0.02860 0.02861 Eigenvalues --- 0.02861 0.02862 0.02862 0.02863 0.02865 Eigenvalues --- 0.02868 0.02877 0.02880 0.02889 0.02914 Eigenvalues --- 0.02985 0.03168 0.03376 0.03752 0.04476 Eigenvalues --- 0.04494 0.05123 0.05476 0.05522 0.05550 Eigenvalues --- 0.05685 0.06101 0.06428 0.07392 0.08454 Eigenvalues --- 0.09465 0.11383 0.13131 0.13465 0.13760 Eigenvalues --- 0.14942 0.15779 0.15888 0.15931 0.15971 Eigenvalues --- 0.15994 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16006 0.16009 0.16036 0.16051 0.16067 Eigenvalues --- 0.16085 0.16164 0.16203 0.16342 0.16826 Eigenvalues --- 0.20823 0.21714 0.21920 0.21974 0.21995 Eigenvalues --- 0.21999 0.22009 0.22019 0.22051 0.22062 Eigenvalues --- 0.22175 0.22290 0.23182 0.23425 0.23508 Eigenvalues --- 0.24001 0.24095 0.24591 0.24802 0.25078 Eigenvalues --- 0.25720 0.26099 0.27280 0.27705 0.28684 Eigenvalues --- 0.29007 0.29969 0.31627 0.31816 0.31842 Eigenvalues --- 0.32136 0.32150 0.32234 0.32288 0.32391 Eigenvalues --- 0.32402 0.32583 0.33244 0.33250 0.33255 Eigenvalues --- 0.33260 0.33262 0.33267 0.33271 0.33272 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33458 Eigenvalues --- 0.33521 0.33637 0.33709 0.33809 0.34115 Eigenvalues --- 0.36697 0.38933 0.43317 0.49842 0.50453 Eigenvalues --- 0.50511 0.50522 0.50631 0.50718 0.50969 Eigenvalues --- 0.51187 0.52037 0.54452 0.55725 0.55910 Eigenvalues --- 0.56328 0.56499 0.56572 0.56698 0.56724 Eigenvalues --- 0.56731 0.56762 0.56766 0.56798 0.56836 Eigenvalues --- 0.56974 0.57097 0.57844 0.99710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.12652347D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23088 0.00000 0.63160 0.00000 0.00000 En-DIIS coefs: 0.13752 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00841182 RMS(Int)= 0.00003484 Iteration 2 RMS(Cart)= 0.00005795 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16311 -0.00000 0.00049 0.00000 0.00049 3.16360 R2 4.03913 -0.00000 -0.00014 0.00000 -0.00014 4.03899 R3 3.48230 0.00000 0.00030 0.00000 0.00030 3.48260 R4 3.59793 0.00000 0.00005 0.00000 0.00005 3.59798 R5 3.52322 -0.00001 -0.00024 0.00000 -0.00024 3.52297 R6 2.76769 0.00000 -0.00056 0.00000 -0.00056 2.76713 R7 2.85824 -0.00000 0.00009 0.00000 0.00009 2.85833 R8 2.06592 0.00000 0.00006 0.00000 0.00006 2.06597 R9 2.85482 -0.00001 0.00001 0.00000 0.00001 2.85483 R10 2.79504 0.00000 0.00016 0.00000 0.00016 2.79520 R11 2.05876 -0.00000 0.00003 0.00000 0.00003 2.05879 R12 2.30332 -0.00000 -0.00006 0.00000 -0.00006 2.30326 R13 2.58117 -0.00000 0.00007 0.00000 0.00007 2.58124 R14 2.72666 0.00000 0.00004 0.00000 0.00004 2.72670 R15 2.86832 0.00000 0.00000 0.00000 0.00000 2.86832 R16 2.06855 0.00000 -0.00003 0.00000 -0.00003 2.06851 R17 2.06909 -0.00000 0.00001 0.00000 0.00001 2.06910 R18 2.06977 -0.00000 0.00000 0.00000 0.00000 2.06978 R19 2.06917 -0.00000 -0.00001 0.00000 -0.00001 2.06916 R20 2.07056 0.00000 -0.00001 0.00000 -0.00001 2.07055 R21 2.64756 0.00000 -0.00011 0.00000 -0.00011 2.64745 R22 2.64571 -0.00000 0.00008 0.00000 0.00008 2.64579 R23 2.63552 -0.00000 0.00008 0.00000 0.00008 2.63560 R24 2.05280 0.00000 -0.00013 0.00000 -0.00013 2.05268 R25 2.63956 0.00000 -0.00007 0.00000 -0.00007 2.63949 R26 2.05431 -0.00000 0.00001 0.00000 0.00001 2.05432 R27 2.63710 -0.00000 0.00005 0.00000 0.00005 2.63715 R28 2.05380 -0.00000 -0.00001 0.00000 -0.00001 2.05379 R29 2.63725 0.00000 -0.00008 0.00000 -0.00008 2.63718 R30 2.05406 -0.00000 0.00000 0.00000 0.00000 2.05407 R31 2.05547 0.00000 0.00003 0.00000 0.00003 2.05550 R32 2.64982 -0.00000 -0.00003 0.00000 -0.00003 2.64979 R33 2.64790 -0.00000 -0.00010 0.00000 -0.00010 2.64780 R34 2.63431 0.00000 -0.00003 0.00000 -0.00003 2.63428 R35 2.05286 -0.00000 -0.00001 0.00000 -0.00001 2.05285 R36 2.63776 -0.00000 0.00001 0.00000 0.00001 2.63778 R37 2.05313 -0.00000 0.00000 0.00000 0.00000 2.05314 R38 2.63713 0.00000 -0.00003 0.00000 -0.00003 2.63710 R39 2.05344 -0.00000 -0.00001 0.00000 -0.00001 2.05344 R40 2.63984 -0.00000 0.00002 0.00000 0.00002 2.63985 R41 2.05415 -0.00000 -0.00000 0.00000 -0.00000 2.05415 R42 2.05059 0.00000 -0.00003 0.00000 -0.00003 2.05056 R43 2.65399 -0.00000 -0.00025 0.00000 -0.00025 2.65374 R44 2.65539 0.00001 0.00022 0.00000 0.00022 2.65562 R45 2.64197 -0.00000 0.00017 0.00000 0.00017 2.64214 R46 2.04683 0.00000 0.00003 0.00000 0.00003 2.04686 R47 2.63477 -0.00000 -0.00019 0.00000 -0.00019 2.63457 R48 2.05470 -0.00000 -0.00000 0.00000 -0.00000 2.05469 R49 2.63847 0.00000 0.00022 0.00000 0.00022 2.63869 R50 2.05419 -0.00000 -0.00001 0.00000 -0.00001 2.05418 R51 2.63519 -0.00001 -0.00022 0.00000 -0.00022 2.63498 R52 2.05445 -0.00000 -0.00001 0.00000 -0.00001 2.05444 R53 2.05342 -0.00000 0.00002 0.00000 0.00002 2.05343 R54 2.65211 -0.00000 0.00009 0.00000 0.00009 2.65220 R55 2.65772 -0.00000 -0.00016 0.00000 -0.00016 2.65756 R56 2.63972 -0.00000 -0.00015 0.00000 -0.00015 2.63956 R57 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R58 2.63397 0.00000 0.00012 0.00000 0.00012 2.63409 R59 2.05357 -0.00000 -0.00001 0.00000 -0.00001 2.05357 R60 2.63988 -0.00000 -0.00015 0.00000 -0.00015 2.63973 R61 2.05373 -0.00000 -0.00000 0.00000 -0.00000 2.05372 R62 2.63412 0.00000 0.00014 0.00000 0.00014 2.63426 R63 2.05374 -0.00000 -0.00001 0.00000 -0.00001 2.05374 R64 2.05034 -0.00000 -0.00000 0.00000 -0.00000 2.05034 A1 1.26036 0.00000 -0.00002 0.00000 -0.00002 1.26034 A2 2.05214 0.00000 -0.00145 0.00000 -0.00145 2.05069 A3 1.55791 -0.00000 -0.00010 0.00000 -0.00010 1.55782 A4 2.23417 -0.00000 0.00112 0.00000 0.00112 2.23528 A5 1.65122 -0.00000 -0.00017 0.00000 -0.00017 1.65104 A6 2.81479 0.00000 -0.00007 0.00000 -0.00007 2.81472 A7 1.61985 -0.00000 0.00040 0.00000 0.00040 1.62025 A8 1.68381 0.00000 -0.00046 0.00000 -0.00046 1.68336 A9 1.97147 0.00000 0.00039 0.00000 0.00039 1.97186 A10 1.68744 0.00000 0.00024 0.00000 0.00024 1.68768 A11 1.81708 -0.00000 -0.00018 0.00000 -0.00018 1.81690 A12 1.74130 0.00000 0.00023 0.00000 0.00023 1.74153 A13 1.87788 -0.00000 0.00011 0.00000 0.00011 1.87798 A14 1.94032 0.00000 0.00071 0.00000 0.00071 1.94103 A15 1.92874 0.00000 -0.00036 0.00000 -0.00036 1.92837 A16 2.04419 -0.00001 -0.00052 0.00000 -0.00052 2.04367 A17 1.91893 0.00000 -0.00007 0.00000 -0.00007 1.91886 A18 1.46013 -0.00000 -0.00011 0.00000 -0.00011 1.46002 A19 2.07282 -0.00000 0.00012 0.00000 0.00012 2.07294 A20 1.91987 0.00000 0.00009 0.00000 0.00009 1.91996 A21 2.01741 0.00000 -0.00022 0.00000 -0.00022 2.01719 A22 1.99641 0.00000 0.00013 0.00000 0.00013 1.99654 A23 1.95082 -0.00000 -0.00000 0.00000 -0.00000 1.95082 A24 2.20307 0.00000 -0.00000 0.00000 -0.00000 2.20307 A25 1.94774 -0.00000 0.00008 0.00000 0.00008 1.94783 A26 2.13160 -0.00000 -0.00007 0.00000 -0.00007 2.13153 A27 2.01876 -0.00000 -0.00002 0.00000 -0.00002 2.01874 A28 1.87764 0.00000 -0.00002 0.00000 -0.00002 1.87763 A29 1.90118 -0.00000 -0.00003 0.00000 -0.00003 1.90115 A30 1.90001 0.00000 -0.00003 0.00000 -0.00003 1.89998 A31 1.95223 -0.00000 0.00005 0.00000 0.00005 1.95227 A32 1.95421 -0.00000 -0.00001 0.00000 -0.00001 1.95420 A33 1.87763 0.00000 0.00003 0.00000 0.00003 1.87766 A34 1.93789 -0.00000 -0.00002 0.00000 -0.00002 1.93787 A35 1.93664 -0.00000 0.00002 0.00000 0.00002 1.93666 A36 1.91845 0.00000 0.00001 0.00000 0.00001 1.91846 A37 1.89073 0.00000 -0.00003 0.00000 -0.00003 1.89070 A38 1.88837 -0.00000 -0.00001 0.00000 -0.00001 1.88836 A39 1.89036 -0.00000 0.00003 0.00000 0.00003 1.89039 A40 2.12628 0.00000 0.00061 0.00000 0.00061 2.12689 A41 2.08315 -0.00000 -0.00069 0.00000 -0.00069 2.08245 A42 2.07324 0.00000 0.00005 0.00000 0.00005 2.07330 A43 2.10375 -0.00000 -0.00008 0.00000 -0.00008 2.10367 A44 2.08924 -0.00000 -0.00022 0.00000 -0.00022 2.08902 A45 2.09016 0.00000 0.00028 0.00000 0.00028 2.09045 A46 2.09934 0.00000 0.00008 0.00000 0.00008 2.09942 A47 2.08891 -0.00000 -0.00005 0.00000 -0.00005 2.08886 A48 2.09493 -0.00000 -0.00003 0.00000 -0.00003 2.09491 A49 2.08672 -0.00000 -0.00007 0.00000 -0.00007 2.08666 A50 2.09796 -0.00000 0.00002 0.00000 0.00002 2.09798 A51 2.09849 0.00000 0.00005 0.00000 0.00005 2.09854 A52 2.09570 0.00000 0.00004 0.00000 0.00004 2.09575 A53 2.09725 0.00000 0.00003 0.00000 0.00003 2.09728 A54 2.09020 -0.00000 -0.00007 0.00000 -0.00007 2.09012 A55 2.10757 -0.00000 -0.00004 0.00000 -0.00004 2.10753 A56 2.08315 0.00000 0.00002 0.00000 0.00002 2.08317 A57 2.09246 -0.00000 0.00002 0.00000 0.00002 2.09248 A58 2.04259 -0.00000 -0.00028 0.00000 -0.00028 2.04231 A59 2.15839 0.00000 0.00026 0.00000 0.00026 2.15865 A60 2.08206 0.00000 0.00001 0.00000 0.00001 2.08207 A61 2.10031 -0.00000 -0.00002 0.00000 -0.00002 2.10029 A62 2.09295 0.00000 -0.00007 0.00000 -0.00007 2.09288 A63 2.08992 0.00000 0.00009 0.00000 0.00009 2.09001 A64 2.09832 -0.00000 0.00001 0.00000 0.00001 2.09833 A65 2.08716 0.00000 0.00002 0.00000 0.00002 2.08718 A66 2.09771 0.00000 -0.00004 0.00000 -0.00004 2.09767 A67 2.08889 0.00000 -0.00001 0.00000 -0.00001 2.08888 A68 2.09721 -0.00000 -0.00003 0.00000 -0.00003 2.09719 A69 2.09709 -0.00000 0.00004 0.00000 0.00004 2.09712 A70 2.09999 -0.00000 -0.00003 0.00000 -0.00003 2.09996 A71 2.09740 0.00000 0.00003 0.00000 0.00003 2.09744 A72 2.08578 0.00000 -0.00000 0.00000 -0.00000 2.08577 A73 2.09677 -0.00000 0.00003 0.00000 0.00003 2.09680 A74 2.10199 0.00000 -0.00002 0.00000 -0.00002 2.10197 A75 2.08434 0.00000 -0.00001 0.00000 -0.00001 2.08433 A76 2.15432 0.00000 0.00029 0.00000 0.00029 2.15461 A77 2.07281 0.00000 -0.00028 0.00000 -0.00028 2.07253 A78 2.05569 -0.00000 0.00001 0.00000 0.00001 2.05570 A79 2.11121 0.00000 0.00001 0.00000 0.00001 2.11122 A80 2.08607 -0.00000 0.00003 0.00000 0.00003 2.08609 A81 2.08586 -0.00000 -0.00004 0.00000 -0.00004 2.08583 A82 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A83 2.08548 -0.00000 -0.00009 0.00000 -0.00009 2.08538 A84 2.09617 0.00000 0.00010 0.00000 0.00010 2.09627 A85 2.08334 -0.00000 0.00001 0.00000 0.00001 2.08335 A86 2.10044 0.00000 0.00008 0.00000 0.00008 2.10052 A87 2.09940 -0.00000 -0.00009 0.00000 -0.00009 2.09931 A88 2.09593 -0.00000 -0.00002 0.00000 -0.00002 2.09591 A89 2.09757 -0.00000 -0.00008 0.00000 -0.00008 2.09749 A90 2.08969 0.00000 0.00010 0.00000 0.00010 2.08979 A91 2.11867 0.00000 -0.00000 0.00000 -0.00000 2.11866 A92 2.09316 -0.00000 -0.00008 0.00000 -0.00008 2.09308 A93 2.07133 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3.13321 D74 -1.04634 -0.00000 0.00014 0.00000 0.00014 -1.04620 D75 1.04418 -0.00000 0.00020 0.00000 0.00020 1.04438 D76 1.02392 0.00000 0.00011 0.00000 0.00011 1.02403 D77 3.12773 0.00000 0.00008 0.00000 0.00008 3.12781 D78 -1.06493 0.00000 0.00013 0.00000 0.00013 -1.06479 D79 -3.10281 0.00000 0.00150 0.00000 0.00150 -3.10132 D80 0.04768 0.00000 0.00269 0.00000 0.00269 0.05037 D81 0.00410 0.00000 0.00033 0.00000 0.00033 0.00443 D82 -3.12860 0.00000 0.00152 0.00000 0.00152 -3.12708 D83 3.09811 -0.00000 -0.00138 0.00000 -0.00138 3.09673 D84 -0.04134 -0.00000 -0.00144 0.00000 -0.00144 -0.04278 D85 -0.00968 -0.00000 -0.00027 0.00000 -0.00027 -0.00995 D86 3.13406 -0.00000 -0.00033 0.00000 -0.00033 3.13373 D87 0.00252 -0.00000 -0.00006 0.00000 -0.00006 0.00247 D88 -3.13704 -0.00000 0.00001 0.00000 0.00001 -3.13703 D89 3.13521 -0.00000 -0.00126 0.00000 -0.00126 3.13396 D90 -0.00435 -0.00000 -0.00119 0.00000 -0.00119 -0.00554 D91 -0.00366 -0.00000 -0.00027 0.00000 -0.00027 -0.00393 D92 -3.14038 -0.00000 -0.00002 0.00000 -0.00002 -3.14040 D93 3.13590 -0.00000 -0.00034 0.00000 -0.00034 3.13556 D94 -0.00082 -0.00000 -0.00009 0.00000 -0.00009 -0.00091 D95 -0.00187 0.00000 0.00033 0.00000 0.00033 -0.00154 D96 -3.13484 0.00000 0.00047 0.00000 0.00047 -3.13436 D97 3.13485 0.00000 0.00008 0.00000 0.00008 3.13493 D98 0.00188 0.00000 0.00022 0.00000 0.00022 0.00210 D99 0.00864 -0.00000 -0.00006 0.00000 -0.00006 0.00858 D100 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D101 -3.14155 -0.00000 -0.00020 0.00000 -0.00020 3.14144 D102 -0.00211 0.00000 -0.00014 0.00000 -0.00014 -0.00225 D103 -3.12351 -0.00000 0.00056 0.00000 0.00056 -3.12296 D104 0.01979 0.00000 0.00046 0.00000 0.00046 0.02025 D105 0.00050 -0.00000 0.00008 0.00000 0.00008 0.00058 D106 -3.13938 -0.00000 -0.00002 0.00000 -0.00002 -3.13940 D107 3.12857 -0.00000 -0.00046 0.00000 -0.00046 3.12811 D108 -0.02724 0.00000 -0.00040 0.00000 -0.00040 -0.02765 D109 0.00578 0.00000 0.00007 0.00000 0.00007 0.00585 D110 3.13316 0.00000 0.00012 0.00000 0.00012 3.13328 D111 -0.00430 0.00000 -0.00016 0.00000 -0.00016 -0.00447 D112 3.13598 0.00000 -0.00008 0.00000 -0.00008 3.13590 D113 3.13558 -0.00000 -0.00007 0.00000 -0.00007 3.13551 D114 -0.00732 -0.00000 0.00002 0.00000 0.00002 -0.00730 D115 0.00180 0.00000 0.00011 0.00000 0.00011 0.00191 D116 -3.13821 -0.00000 0.00012 0.00000 0.00012 -3.13809 D117 -3.13848 0.00000 0.00002 0.00000 0.00002 -3.13846 D118 0.00470 -0.00000 0.00003 0.00000 0.00003 0.00473 D119 0.00451 -0.00000 0.00004 0.00000 0.00004 0.00454 D120 -3.13166 -0.00000 -0.00002 0.00000 -0.00002 -3.13168 D121 -3.13866 0.00000 0.00002 0.00000 0.00002 -3.13864 D122 0.00835 -0.00000 -0.00003 0.00000 -0.00003 0.00832 D123 -0.00833 -0.00000 -0.00012 0.00000 -0.00012 -0.00845 D124 -3.13585 -0.00000 -0.00017 0.00000 -0.00017 -3.13602 D125 3.12788 0.00000 -0.00007 0.00000 -0.00007 3.12781 D126 0.00036 -0.00000 -0.00012 0.00000 -0.00012 0.00024 D127 3.11408 0.00000 0.00087 0.00000 0.00087 3.11496 D128 -0.03753 0.00000 0.00077 0.00000 0.00077 -0.03676 D129 0.00192 0.00000 0.00017 0.00000 0.00017 0.00209 D130 3.13350 0.00000 0.00006 0.00000 0.00006 3.13356 D131 -3.11633 -0.00000 -0.00080 0.00000 -0.00080 -3.11712 D132 0.03251 -0.00000 -0.00086 0.00000 -0.00086 0.03165 D133 -0.00275 0.00000 -0.00012 0.00000 -0.00012 -0.00287 D134 -3.13711 0.00000 -0.00018 0.00000 -0.00018 -3.13728 D135 -0.00023 -0.00000 -0.00011 0.00000 -0.00011 -0.00035 D136 3.13718 -0.00000 -0.00013 0.00000 -0.00013 3.13705 D137 -3.13180 -0.00000 -0.00001 0.00000 -0.00001 -3.13182 D138 0.00561 -0.00000 -0.00003 0.00000 -0.00003 0.00558 D139 -0.00071 0.00000 0.00001 0.00000 0.00001 -0.00070 D140 3.13812 0.00000 0.00004 0.00000 0.00004 3.13816 D141 -3.13810 0.00000 0.00003 0.00000 0.00003 -3.13807 D142 0.00073 0.00000 0.00006 0.00000 0.00006 0.00079 D143 -0.00010 0.00000 0.00004 0.00000 0.00004 -0.00006 D144 3.13846 0.00000 0.00011 0.00000 0.00011 3.13857 D145 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13892 D146 -0.00037 0.00000 0.00007 0.00000 0.00007 -0.00029 D147 0.00188 -0.00000 0.00002 0.00000 0.00002 0.00190 D148 3.13632 -0.00000 0.00007 0.00000 0.00007 3.13639 D149 -3.13670 -0.00000 -0.00005 0.00000 -0.00005 -3.13675 D150 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00225 D151 3.10683 -0.00000 0.00033 0.00000 0.00033 3.10716 D152 -0.03547 -0.00000 0.00042 0.00000 0.00042 -0.03506 D153 0.00572 -0.00000 0.00034 0.00000 0.00034 0.00606 D154 -3.13659 -0.00000 0.00042 0.00000 0.00042 -3.13616 D155 -3.14091 0.00000 -0.00029 0.00000 -0.00029 -3.14121 D156 -0.01401 0.00000 -0.00035 0.00000 -0.00035 -0.01435 D157 -0.03977 0.00000 -0.00031 0.00000 -0.00031 -0.04007 D158 3.08714 -0.00000 -0.00036 0.00000 -0.00036 3.08678 D159 0.02591 0.00000 -0.00013 0.00000 -0.00013 0.02577 D160 -3.12509 0.00000 -0.00001 0.00000 -0.00001 -3.12510 D161 -3.11498 0.00000 -0.00022 0.00000 -0.00022 -3.11519 D162 0.01721 0.00000 -0.00010 0.00000 -0.00010 0.01711 D163 -0.02360 -0.00000 -0.00011 0.00000 -0.00011 -0.02371 D164 3.12753 -0.00000 -0.00015 0.00000 -0.00015 3.12738 D165 3.12747 0.00000 -0.00023 0.00000 -0.00023 3.12724 D166 -0.00459 -0.00000 -0.00027 0.00000 -0.00027 -0.00486 D167 -0.01041 -0.00000 0.00014 0.00000 0.00014 -0.01027 D168 -3.13161 0.00000 0.00023 0.00000 0.00023 -3.13139 D169 3.12166 0.00000 0.00018 0.00000 0.00018 3.12184 D170 0.00045 0.00000 0.00026 0.00000 0.00026 0.00072 D171 0.04249 -0.00000 0.00007 0.00000 0.00007 0.04256 D172 -3.08457 0.00000 0.00012 0.00000 0.00012 -3.08445 D173 -3.11937 -0.00000 -0.00001 0.00000 -0.00001 -3.11938 D174 0.03676 0.00000 0.00004 0.00000 0.00004 0.03680 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.051703 0.001800 NO RMS Displacement 0.008411 0.001200 NO Predicted change in Energy=-7.941658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.430640 -0.489783 -0.158443 2 8 0 0.790874 -0.963996 -1.200392 3 6 0 1.759464 0.132364 -1.137036 4 6 0 1.117645 0.980478 -0.061576 5 6 0 0.802627 2.372696 -0.449382 6 8 0 0.785171 2.818032 -1.583811 7 8 0 0.469197 3.133568 0.634906 8 6 0 0.056709 4.485832 0.346417 9 6 0 -0.230611 5.169862 1.670585 10 1 0 -1.036222 4.660016 2.209736 11 1 0 0.659290 5.178006 2.308492 12 1 0 -0.538537 6.206802 1.496023 13 1 0 0.854726 4.989867 -0.207920 14 1 0 -0.826907 4.456180 -0.299491 15 1 0 1.616299 0.933445 0.905930 16 1 0 1.734882 0.651197 -2.099032 17 6 0 3.152908 -0.384298 -0.865706 18 6 0 3.393305 -1.418086 0.048736 19 6 0 4.695626 -1.841220 0.313507 20 6 0 5.777571 -1.235511 -0.329487 21 6 0 5.547009 -0.206210 -1.243192 22 6 0 4.242816 0.211470 -1.511783 23 1 0 4.066216 1.009922 -2.229022 24 1 0 6.381214 0.267525 -1.754239 25 1 0 6.791778 -1.567047 -0.122983 26 1 0 4.866027 -2.647527 1.022463 27 1 0 2.557597 -1.899802 0.548173 28 6 0 -1.700541 0.675717 -0.810578 29 6 0 -1.786912 0.809213 -2.203745 30 6 0 -2.707951 1.688456 -2.771068 31 6 0 -3.556176 2.439876 -1.956031 32 6 0 -3.476709 2.308831 -0.568978 33 6 0 -2.550223 1.434878 0.004868 34 1 0 -2.504463 1.340473 1.084893 35 1 0 -4.139689 2.883247 0.072965 36 1 0 -4.275968 3.122521 -2.399501 37 1 0 -2.760823 1.786205 -3.851842 38 1 0 -1.134421 0.224008 -2.845525 39 6 0 -1.374268 -2.089832 -0.576180 40 6 0 -0.770371 -3.214056 -1.162261 41 6 0 -1.506693 -4.374737 -1.418182 42 6 0 -2.861159 -4.437053 -1.093818 43 6 0 -3.477007 -3.328535 -0.509291 44 6 0 -2.739729 -2.172781 -0.254500 45 1 0 -3.243044 -1.321916 0.196575 46 1 0 -4.533148 -3.361740 -0.253583 47 1 0 -3.433487 -5.338796 -1.296120 48 1 0 -1.015783 -5.229684 -1.876750 49 1 0 0.278938 -3.178342 -1.428517 50 6 0 -0.497165 -0.675835 1.695333 51 6 0 -0.560982 -1.947235 2.286294 52 6 0 -0.569429 -2.086472 3.676108 53 6 0 -0.545375 -0.958843 4.495150 54 6 0 -0.483953 0.311646 3.917772 55 6 0 -0.434518 0.452909 2.531839 56 1 0 -0.333151 1.445043 2.104517 57 1 0 -0.455175 1.196768 4.547728 58 1 0 -0.565301 -1.067299 5.576325 59 1 0 -0.603676 -3.080381 4.114164 60 1 0 -0.604941 -2.833926 1.664665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322985 0.1220914 0.0962940 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.5863014645 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.000088 0.000137 0.006229 Ang= 0.71 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34496469 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000028930 -0.000186122 0.000069326 2 8 0.000017593 0.000062439 -0.000040555 3 6 -0.000013631 -0.000021932 0.000031264 4 6 -0.000038634 -0.000013908 -0.000036548 5 6 0.000010286 0.000036464 -0.000034343 6 8 -0.000004741 -0.000019423 0.000015168 7 8 0.000000177 -0.000002783 0.000024193 8 6 -0.000007212 0.000010242 -0.000002133 9 6 -0.000011347 -0.000000944 -0.000003811 10 1 0.000001295 0.000000316 -0.000002210 11 1 0.000002590 0.000001002 0.000003009 12 1 0.000002984 0.000000527 -0.000000204 13 1 0.000006546 -0.000001229 -0.000001217 14 1 0.000000731 0.000000689 0.000005200 15 1 -0.000014865 0.000008768 0.000011079 16 1 -0.000001885 0.000002404 0.000006255 17 6 0.000014520 0.000045432 -0.000026025 18 6 -0.000028859 -0.000053337 0.000016928 19 6 0.000019793 0.000015751 0.000018421 20 6 -0.000019539 0.000019091 -0.000011100 21 6 -0.000006136 -0.000032098 0.000000324 22 6 0.000020705 0.000001017 0.000023723 23 1 0.000002444 0.000002988 -0.000006647 24 1 0.000004177 0.000004275 -0.000001360 25 1 0.000000868 -0.000000988 0.000001992 26 1 -0.000004180 -0.000000636 0.000002615 27 1 0.000019450 0.000014837 -0.000030391 28 6 0.000005003 0.000034315 0.000010293 29 6 0.000013523 -0.000000042 -0.000002246 30 6 -0.000005595 -0.000012001 -0.000005372 31 6 -0.000003081 -0.000005351 0.000008211 32 6 0.000001326 0.000009796 -0.000000008 33 6 -0.000004673 0.000008036 -0.000017906 34 1 -0.000005370 0.000012938 -0.000006053 35 1 -0.000000332 -0.000001264 -0.000001439 36 1 0.000004142 -0.000000208 -0.000003122 37 1 -0.000000410 0.000000972 0.000001024 38 1 -0.000002142 -0.000001471 0.000004411 39 6 -0.000000787 0.000019686 -0.000103206 40 6 -0.000044743 0.000017443 0.000056352 41 6 0.000059999 0.000006930 0.000028255 42 6 -0.000009427 -0.000023695 -0.000074333 43 6 -0.000061621 0.000023344 0.000050690 44 6 0.000072807 -0.000001285 0.000029184 45 1 0.000001709 -0.000008075 -0.000005035 46 1 0.000002989 -0.000003427 -0.000002966 47 1 -0.000001164 -0.000000259 0.000004678 48 1 -0.000006508 0.000001076 -0.000002204 49 1 -0.000011361 -0.000005300 -0.000004430 50 6 -0.000046796 0.000027600 0.000041390 51 6 0.000015270 -0.000028392 0.000011141 52 6 0.000027208 0.000023519 -0.000035258 53 6 -0.000046322 0.000027171 0.000017058 54 6 0.000026465 -0.000051270 0.000018406 55 6 0.000023809 0.000037990 -0.000045349 56 1 -0.000001356 -0.000001749 -0.000000462 57 1 -0.000002315 0.000000193 -0.000003393 58 1 0.000006581 0.000002626 0.000002709 59 1 -0.000005471 -0.000002774 0.000002125 60 1 -0.000003416 0.000000080 -0.000006094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186122 RMS 0.000026939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057772 RMS 0.000011625 Search for a local minimum. Step number 33 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.32D-06 DEPred=-7.94D-07 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 6.2819D-01 1.2066D-01 Trust test= 1.66D+00 RLast= 4.02D-02 DXMaxT set to 3.74D-01 ITU= 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00222 0.00304 0.00356 0.00513 Eigenvalues --- 0.00612 0.00709 0.00836 0.01097 0.01582 Eigenvalues --- 0.01763 0.01819 0.01891 0.02233 0.02330 Eigenvalues --- 0.02403 0.02513 0.02713 0.02760 0.02821 Eigenvalues --- 0.02837 0.02841 0.02848 0.02848 0.02854 Eigenvalues --- 0.02854 0.02855 0.02855 0.02856 0.02857 Eigenvalues --- 0.02858 0.02859 0.02859 0.02860 0.02861 Eigenvalues --- 0.02861 0.02862 0.02862 0.02863 0.02865 Eigenvalues --- 0.02866 0.02876 0.02880 0.02889 0.02914 Eigenvalues --- 0.02946 0.03170 0.03395 0.03726 0.04478 Eigenvalues --- 0.04503 0.05133 0.05476 0.05522 0.05550 Eigenvalues --- 0.05686 0.06121 0.06438 0.07359 0.08447 Eigenvalues --- 0.09473 0.11381 0.12708 0.13325 0.13729 Eigenvalues --- 0.14924 0.15773 0.15886 0.15932 0.15956 Eigenvalues --- 0.15993 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16006 0.16009 0.16027 0.16039 0.16054 Eigenvalues --- 0.16069 0.16160 0.16193 0.16342 0.16924 Eigenvalues --- 0.20795 0.21474 0.21922 0.21964 0.21993 Eigenvalues --- 0.21999 0.22009 0.22015 0.22021 0.22061 Eigenvalues --- 0.22155 0.22294 0.23193 0.23419 0.23520 Eigenvalues --- 0.23878 0.24100 0.24566 0.24805 0.25053 Eigenvalues --- 0.25720 0.26103 0.27241 0.27704 0.28724 Eigenvalues --- 0.29009 0.29790 0.31644 0.31818 0.31842 Eigenvalues --- 0.32139 0.32147 0.32235 0.32277 0.32368 Eigenvalues --- 0.32399 0.32577 0.33244 0.33250 0.33255 Eigenvalues --- 0.33260 0.33262 0.33267 0.33271 0.33272 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33455 Eigenvalues --- 0.33519 0.33636 0.33705 0.33809 0.34121 Eigenvalues --- 0.36636 0.38684 0.43310 0.49773 0.50450 Eigenvalues --- 0.50509 0.50520 0.50615 0.50694 0.50940 Eigenvalues --- 0.51183 0.52011 0.54135 0.55722 0.55896 Eigenvalues --- 0.56325 0.56488 0.56567 0.56691 0.56717 Eigenvalues --- 0.56732 0.56747 0.56762 0.56794 0.56818 Eigenvalues --- 0.56944 0.57093 0.57838 0.99691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.59890635D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00969 1.81195 -0.87884 0.02365 0.05293 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00856992 RMS(Int)= 0.00003561 Iteration 2 RMS(Cart)= 0.00005928 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16360 -0.00003 -0.00049 -0.00002 -0.00051 3.16309 R2 4.03899 -0.00004 0.00001 0.00014 0.00015 4.03914 R3 3.48260 -0.00004 -0.00027 -0.00002 -0.00029 3.48230 R4 3.59798 -0.00000 -0.00004 -0.00003 -0.00006 3.59792 R5 3.52297 0.00003 0.00023 -0.00003 0.00019 3.52316 R6 2.76713 -0.00001 0.00064 -0.00002 0.00062 2.76775 R7 2.85833 0.00000 -0.00011 0.00001 -0.00010 2.85823 R8 2.06597 -0.00000 -0.00005 -0.00001 -0.00005 2.06592 R9 2.85483 0.00001 -0.00005 -0.00001 -0.00006 2.85477 R10 2.79520 -0.00002 -0.00016 -0.00000 -0.00016 2.79504 R11 2.05879 -0.00000 -0.00003 0.00000 -0.00003 2.05876 R12 2.30326 0.00002 0.00005 0.00000 0.00006 2.30332 R13 2.58124 -0.00002 -0.00010 0.00001 -0.00008 2.58116 R14 2.72670 -0.00001 -0.00005 0.00001 -0.00004 2.72667 R15 2.86832 0.00000 -0.00001 0.00001 -0.00000 2.86832 R16 2.06851 0.00000 0.00004 0.00000 0.00004 2.06855 R17 2.06910 -0.00000 -0.00002 -0.00000 -0.00002 2.06908 R18 2.06978 0.00000 -0.00000 0.00000 -0.00000 2.06977 R19 2.06916 0.00000 0.00001 0.00000 0.00001 2.06917 R20 2.07055 0.00000 0.00000 0.00000 0.00001 2.07056 R21 2.64745 -0.00002 0.00012 0.00000 0.00012 2.64757 R22 2.64579 0.00002 -0.00008 -0.00001 -0.00009 2.64570 R23 2.63560 0.00002 -0.00008 -0.00001 -0.00009 2.63551 R24 2.05268 0.00001 0.00011 0.00001 0.00013 2.05280 R25 2.63949 -0.00001 0.00007 0.00001 0.00008 2.63957 R26 2.05432 0.00000 -0.00001 0.00000 -0.00001 2.05431 R27 2.63715 0.00002 -0.00005 -0.00001 -0.00005 2.63709 R28 2.05379 0.00000 0.00000 0.00000 0.00000 2.05380 R29 2.63718 -0.00001 0.00008 0.00000 0.00008 2.63726 R30 2.05407 0.00000 -0.00001 0.00000 -0.00000 2.05406 R31 2.05550 -0.00000 -0.00003 0.00000 -0.00003 2.05547 R32 2.64979 0.00001 0.00001 -0.00000 0.00001 2.64981 R33 2.64780 0.00001 0.00012 -0.00001 0.00011 2.64791 R34 2.63428 0.00001 0.00004 0.00000 0.00004 2.63432 R35 2.05285 0.00000 0.00001 0.00001 0.00001 2.05286 R36 2.63778 0.00000 -0.00002 -0.00000 -0.00002 2.63776 R37 2.05314 0.00000 -0.00001 0.00000 -0.00001 2.05313 R38 2.63710 0.00001 0.00004 -0.00000 0.00003 2.63714 R39 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R40 2.63985 -0.00000 -0.00002 -0.00000 -0.00002 2.63983 R41 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R42 2.05056 0.00001 0.00003 0.00001 0.00004 2.05060 R43 2.65374 0.00006 0.00028 -0.00002 0.00025 2.65400 R44 2.65562 -0.00004 -0.00022 0.00001 -0.00021 2.65541 R45 2.64214 -0.00003 -0.00018 0.00001 -0.00017 2.64197 R46 2.04686 -0.00001 -0.00003 -0.00000 -0.00003 2.04683 R47 2.63457 0.00004 0.00020 -0.00001 0.00019 2.63476 R48 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R49 2.63869 -0.00005 -0.00021 0.00000 -0.00021 2.63848 R50 2.05418 0.00000 0.00000 0.00000 0.00001 2.05419 R51 2.63498 0.00004 0.00022 -0.00001 0.00021 2.63518 R52 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R53 2.05343 0.00001 -0.00001 -0.00001 -0.00001 2.05342 R54 2.65220 -0.00001 -0.00012 0.00002 -0.00010 2.65210 R55 2.65756 0.00004 0.00018 -0.00002 0.00016 2.65772 R56 2.63956 0.00003 0.00016 -0.00001 0.00015 2.63972 R57 2.04805 -0.00000 -0.00001 0.00001 0.00000 2.04805 R58 2.63409 -0.00002 -0.00012 0.00000 -0.00012 2.63397 R59 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R60 2.63973 0.00003 0.00015 -0.00000 0.00015 2.63988 R61 2.05372 0.00000 0.00000 0.00000 0.00000 2.05373 R62 2.63426 -0.00003 -0.00014 -0.00000 -0.00014 2.63412 R63 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R64 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 A1 1.26034 0.00000 0.00004 -0.00002 0.00003 1.26037 A2 2.05069 0.00004 0.00156 -0.00002 0.00154 2.05223 A3 1.55782 0.00002 0.00011 0.00002 0.00013 1.55794 A4 2.23528 -0.00003 -0.00124 0.00001 -0.00123 2.23405 A5 1.65104 0.00001 0.00021 -0.00004 0.00017 1.65121 A6 2.81472 0.00002 0.00011 -0.00000 0.00011 2.81482 A7 1.62025 -0.00001 -0.00042 -0.00002 -0.00044 1.61981 A8 1.68336 -0.00001 0.00040 0.00005 0.00045 1.68381 A9 1.97186 -0.00001 -0.00036 -0.00001 -0.00037 1.97148 A10 1.68768 -0.00001 -0.00025 0.00001 -0.00024 1.68743 A11 1.81690 0.00001 0.00015 0.00003 0.00017 1.81707 A12 1.74153 -0.00002 -0.00027 0.00003 -0.00024 1.74129 A13 1.87798 0.00000 -0.00011 -0.00002 -0.00013 1.87785 A14 1.94103 0.00001 -0.00068 -0.00002 -0.00071 1.94032 A15 1.92837 0.00001 0.00031 0.00006 0.00037 1.92875 A16 2.04367 -0.00001 0.00059 -0.00008 0.00051 2.04418 A17 1.91886 -0.00000 0.00006 0.00004 0.00010 1.91896 A18 1.46002 0.00001 0.00016 -0.00004 0.00012 1.46014 A19 2.07294 -0.00000 -0.00011 -0.00006 -0.00017 2.07277 A20 1.91996 -0.00001 -0.00009 0.00000 -0.00009 1.91987 A21 2.01719 0.00001 0.00021 0.00002 0.00023 2.01742 A22 1.99654 -0.00002 -0.00012 0.00004 -0.00008 1.99646 A23 1.95082 0.00001 -0.00003 0.00002 -0.00001 1.95081 A24 2.20307 -0.00000 -0.00001 0.00003 0.00002 2.20308 A25 1.94783 -0.00001 -0.00010 0.00001 -0.00009 1.94774 A26 2.13153 0.00001 0.00011 -0.00005 0.00006 2.13159 A27 2.01874 0.00001 0.00000 0.00001 0.00002 2.01876 A28 1.87763 0.00000 0.00001 0.00002 0.00002 1.87765 A29 1.90115 0.00000 0.00000 0.00002 0.00002 1.90118 A30 1.89998 -0.00000 0.00006 -0.00001 0.00004 1.90002 A31 1.95227 -0.00000 -0.00005 -0.00001 -0.00006 1.95221 A32 1.95420 0.00000 0.00001 -0.00000 0.00000 1.95420 A33 1.87766 -0.00000 -0.00002 -0.00001 -0.00003 1.87763 A34 1.93787 0.00000 -0.00001 0.00002 0.00001 1.93788 A35 1.93666 -0.00000 0.00000 -0.00002 -0.00002 1.93664 A36 1.91846 0.00000 -0.00002 0.00001 -0.00000 1.91846 A37 1.89070 0.00000 0.00003 -0.00000 0.00003 1.89073 A38 1.88836 -0.00000 0.00001 -0.00000 0.00001 1.88837 A39 1.89039 0.00000 -0.00003 -0.00001 -0.00003 1.89036 A40 2.12689 -0.00001 -0.00060 0.00001 -0.00059 2.12629 A41 2.08245 0.00001 0.00070 -0.00002 0.00069 2.08314 A42 2.07330 0.00000 -0.00007 0.00001 -0.00006 2.07324 A43 2.10367 -0.00000 0.00008 -0.00000 0.00008 2.10375 A44 2.08902 0.00001 0.00024 -0.00002 0.00022 2.08924 A45 2.09045 -0.00001 -0.00031 0.00002 -0.00028 2.09016 A46 2.09942 -0.00000 -0.00007 -0.00001 -0.00008 2.09935 A47 2.08886 0.00000 0.00004 0.00001 0.00005 2.08890 A48 2.09491 0.00000 0.00003 -0.00000 0.00003 2.09493 A49 2.08666 0.00000 0.00006 0.00001 0.00006 2.08672 A50 2.09798 0.00000 -0.00001 -0.00001 -0.00002 2.09796 A51 2.09854 -0.00000 -0.00005 0.00001 -0.00004 2.09849 A52 2.09575 -0.00000 -0.00005 0.00000 -0.00004 2.09570 A53 2.09728 -0.00000 -0.00003 0.00001 -0.00002 2.09726 A54 2.09012 0.00000 0.00008 -0.00001 0.00006 2.09019 A55 2.10753 -0.00000 0.00005 -0.00001 0.00004 2.10757 A56 2.08317 -0.00000 -0.00002 0.00001 -0.00002 2.08316 A57 2.09248 0.00000 -0.00003 0.00001 -0.00003 2.09245 A58 2.04231 0.00003 0.00029 -0.00001 0.00029 2.04259 A59 2.15865 -0.00004 -0.00027 -0.00001 -0.00027 2.15838 A60 2.08207 0.00001 -0.00002 0.00001 -0.00000 2.08207 A61 2.10029 -0.00000 0.00002 -0.00001 0.00001 2.10030 A62 2.09288 0.00000 0.00009 -0.00000 0.00009 2.09297 A63 2.09001 -0.00000 -0.00010 0.00001 -0.00010 2.08992 A64 2.09833 -0.00000 -0.00001 -0.00000 -0.00001 2.09832 A65 2.08718 -0.00000 -0.00003 0.00000 -0.00003 2.08715 A66 2.09767 0.00000 0.00004 0.00000 0.00004 2.09771 A67 2.08888 0.00000 0.00001 0.00000 0.00001 2.08889 A68 2.09719 0.00000 0.00002 0.00000 0.00002 2.09721 A69 2.09712 -0.00000 -0.00003 -0.00001 -0.00004 2.09709 A70 2.09996 0.00000 0.00002 0.00000 0.00003 2.09999 A71 2.09744 -0.00000 -0.00003 0.00000 -0.00003 2.09740 A72 2.08577 0.00000 0.00001 -0.00000 0.00001 2.08578 A73 2.09680 -0.00001 -0.00003 -0.00001 -0.00003 2.09677 A74 2.10197 0.00000 0.00002 0.00000 0.00002 2.10199 A75 2.08433 0.00001 0.00001 0.00001 0.00001 2.08434 A76 2.15461 0.00002 -0.00024 -0.00003 -0.00027 2.15434 A77 2.07253 -0.00002 0.00024 0.00003 0.00027 2.07280 A78 2.05570 -0.00000 -0.00002 0.00000 -0.00002 2.05568 A79 2.11122 -0.00000 -0.00001 0.00000 -0.00000 2.11122 A80 2.08609 0.00001 -0.00005 0.00001 -0.00004 2.08605 A81 2.08583 -0.00000 0.00006 -0.00001 0.00005 2.08587 A82 2.10153 -0.00000 0.00001 -0.00001 0.00001 2.10153 A83 2.08538 0.00001 0.00008 0.00000 0.00008 2.08547 A84 2.09627 -0.00001 -0.00009 0.00000 -0.00009 2.09618 A85 2.08335 0.00000 -0.00001 0.00000 -0.00001 2.08334 A86 2.10052 -0.00001 -0.00008 0.00000 -0.00008 2.10045 A87 2.09931 0.00000 0.00009 -0.00001 0.00009 2.09940 A88 2.09591 0.00000 0.00002 0.00000 0.00002 2.09593 A89 2.09749 0.00000 0.00009 -0.00001 0.00008 2.09757 A90 2.08979 -0.00001 -0.00011 0.00001 -0.00010 2.08969 A91 2.11866 0.00000 0.00002 -0.00001 0.00001 2.11867 A92 2.09308 -0.00000 0.00008 0.00000 0.00008 2.09316 A93 2.07142 -0.00000 -0.00010 0.00000 -0.00009 2.07133 A94 2.10682 0.00002 0.00019 -0.00002 0.00018 2.10700 A95 2.10572 -0.00001 -0.00013 0.00002 -0.00011 2.10561 A96 2.06992 -0.00001 -0.00006 -0.00000 -0.00007 2.06985 A97 2.10545 0.00000 0.00001 0.00000 0.00001 2.10546 A98 2.09611 0.00000 0.00005 -0.00001 0.00004 2.09614 A99 2.08163 -0.00001 -0.00006 0.00001 -0.00005 2.08159 A100 2.09891 0.00000 0.00003 -0.00001 0.00003 2.09894 A101 2.08570 -0.00001 -0.00009 0.00001 -0.00009 2.08561 A102 2.09853 0.00000 0.00006 -0.00000 0.00006 2.09859 A103 2.08710 -0.00000 -0.00002 -0.00000 -0.00002 2.08708 A104 2.09845 0.00000 0.00007 -0.00000 0.00006 2.09851 A105 2.09760 -0.00000 -0.00005 0.00001 -0.00004 2.09756 A106 2.09980 -0.00000 -0.00003 0.00001 -0.00002 2.09977 A107 2.09708 -0.00000 -0.00004 0.00001 -0.00003 2.09704 A108 2.08613 0.00000 0.00007 -0.00001 0.00006 2.08619 A109 2.10420 0.00001 0.00008 -0.00000 0.00008 2.10428 A110 2.09882 -0.00001 -0.00014 -0.00001 -0.00015 2.09867 A111 2.08008 -0.00000 0.00006 0.00002 0.00007 2.08015 D1 -0.06179 -0.00000 0.00059 -0.00002 0.00058 -0.06121 D2 1.43687 -0.00001 0.00030 -0.00006 0.00024 1.43711 D3 3.12783 -0.00001 0.00089 0.00001 0.00090 3.12873 D4 -1.44614 -0.00001 0.00053 0.00003 0.00056 -1.44558 D5 0.05837 0.00000 -0.00055 0.00001 -0.00053 0.05783 D6 2.07861 0.00002 -0.00023 0.00001 -0.00022 2.07839 D7 -1.92584 0.00002 -0.00047 -0.00001 -0.00049 -1.92632 D8 -1.99113 -0.00003 -0.00212 0.00002 -0.00210 -1.99323 D9 0.02911 -0.00002 -0.00181 0.00001 -0.00179 0.02732 D10 2.30785 -0.00002 -0.00205 -0.00001 -0.00205 2.30579 D11 0.20844 -0.00000 0.00042 0.00008 0.00051 0.20895 D12 2.22869 0.00001 0.00074 0.00008 0.00082 2.22950 D13 -1.77577 0.00001 0.00050 0.00006 0.00056 -1.77521 D14 2.31398 -0.00002 -0.00173 0.00004 -0.00169 2.31228 D15 -1.94896 -0.00001 -0.00141 0.00003 -0.00138 -1.95035 D16 0.32977 -0.00001 -0.00166 0.00001 -0.00164 0.32813 D17 0.29473 0.00000 -0.00272 0.00002 -0.00270 0.29203 D18 -2.82794 -0.00000 -0.00332 0.00007 -0.00325 -2.83119 D19 1.55700 0.00000 -0.00269 -0.00001 -0.00270 1.55430 D20 -1.56567 -0.00000 -0.00329 0.00003 -0.00326 -1.56893 D21 -1.32019 -0.00002 -0.00326 -0.00003 -0.00329 -1.32348 D22 1.84032 -0.00002 -0.00386 0.00002 -0.00384 1.83648 D23 -3.06731 -0.00001 -0.00310 -0.00005 -0.00315 -3.07046 D24 0.09321 -0.00001 -0.00370 -0.00001 -0.00371 0.08950 D25 0.31541 -0.00002 0.00178 -0.00026 0.00152 0.31693 D26 -2.85518 -0.00001 0.00102 -0.00017 0.00085 -2.85432 D27 0.17255 -0.00001 0.00085 -0.00032 0.00053 0.17308 D28 -2.99803 -0.00001 0.00009 -0.00024 -0.00014 -2.99818 D29 2.36780 0.00002 0.00338 -0.00027 0.00311 2.37092 D30 -0.80278 0.00003 0.00262 -0.00018 0.00244 -0.80034 D31 -1.92339 0.00001 0.00304 -0.00027 0.00277 -1.92062 D32 1.18921 0.00001 0.00228 -0.00018 0.00210 1.19131 D33 -1.15028 -0.00000 0.00087 0.00001 0.00088 -1.14940 D34 1.94999 -0.00000 0.00085 -0.00004 0.00081 1.95080 D35 -2.36376 -0.00000 0.00086 0.00005 0.00091 -2.36284 D36 0.73652 -0.00001 0.00084 -0.00000 0.00084 0.73735 D37 2.24026 -0.00001 0.00085 0.00010 0.00095 2.24121 D38 -0.94266 -0.00001 0.00083 0.00005 0.00088 -0.94178 D39 0.49596 0.00001 0.00059 0.00004 0.00063 0.49659 D40 -2.68695 0.00001 0.00057 -0.00001 0.00056 -2.68639 D41 0.08441 0.00001 -0.00081 0.00002 -0.00079 0.08362 D42 -1.92790 -0.00001 -0.00100 -0.00005 -0.00105 -1.92895 D43 2.25283 -0.00001 -0.00060 -0.00007 -0.00067 2.25216 D44 -0.06449 -0.00000 0.00063 -0.00001 0.00062 -0.06387 D45 -2.14009 -0.00000 0.00065 0.00007 0.00072 -2.13938 D46 1.83999 -0.00001 0.00060 -0.00003 0.00057 1.84056 D47 1.90909 -0.00000 0.00049 -0.00000 0.00049 1.90958 D48 -0.16651 -0.00000 0.00050 0.00008 0.00059 -0.16593 D49 -2.46962 -0.00001 0.00046 -0.00002 0.00044 -2.46918 D50 -2.15961 0.00000 0.00136 0.00004 0.00140 -2.15821 D51 2.04797 0.00000 0.00138 0.00012 0.00150 2.04947 D52 -0.25514 -0.00000 0.00133 0.00002 0.00135 -0.25379 D53 -0.70750 0.00001 -0.01506 0.00002 -0.01504 -0.72253 D54 2.47013 0.00000 -0.01604 -0.00006 -0.01610 2.45404 D55 1.27840 -0.00001 -0.01552 -0.00001 -0.01553 1.26287 D56 -1.82716 -0.00002 -0.01650 -0.00009 -0.01659 -1.84375 D57 -2.78566 -0.00000 -0.01453 0.00004 -0.01449 -2.80015 D58 0.39197 -0.00001 -0.01551 -0.00004 -0.01555 0.37642 D59 -1.44936 -0.00000 0.00035 0.00013 0.00047 -1.44889 D60 1.65080 -0.00001 -0.00001 0.00011 0.00010 1.65090 D61 0.24472 0.00001 0.00062 0.00005 0.00067 0.24539 D62 -2.93831 0.00000 0.00026 0.00004 0.00030 -2.93800 D63 2.56905 0.00000 0.00062 0.00016 0.00078 2.56982 D64 -0.61398 -0.00000 0.00026 0.00014 0.00041 -0.61357 D65 -3.07096 0.00001 0.00073 -0.00010 0.00062 -3.07034 D66 0.03116 -0.00000 0.00039 -0.00012 0.00027 0.03143 D67 -3.11481 -0.00001 -0.00224 -0.00014 -0.00238 -3.11719 D68 -0.99540 -0.00001 -0.00229 -0.00014 -0.00243 -0.99782 D69 1.04733 -0.00001 -0.00229 -0.00014 -0.00242 1.04490 D70 -1.06282 0.00000 -0.00022 -0.00002 -0.00024 -1.06306 D71 1.04096 0.00000 -0.00018 -0.00003 -0.00021 1.04075 D72 3.13154 -0.00000 -0.00022 -0.00004 -0.00026 3.13128 D73 3.13321 -0.00000 -0.00020 -0.00005 -0.00025 3.13296 D74 -1.04620 -0.00000 -0.00016 -0.00005 -0.00021 -1.04641 D75 1.04438 -0.00000 -0.00020 -0.00006 -0.00027 1.04412 D76 1.02403 -0.00000 -0.00014 -0.00003 -0.00017 1.02386 D77 3.12781 0.00000 -0.00010 -0.00003 -0.00014 3.12767 D78 -1.06479 -0.00000 -0.00014 -0.00005 -0.00019 -1.06498 D79 -3.10132 -0.00001 -0.00129 -0.00005 -0.00134 -3.10266 D80 0.05037 -0.00002 -0.00237 -0.00006 -0.00243 0.04793 D81 0.00443 -0.00000 -0.00030 0.00003 -0.00027 0.00415 D82 -3.12708 -0.00002 -0.00138 0.00001 -0.00137 -3.12844 D83 3.09673 0.00001 0.00120 0.00005 0.00124 3.09797 D84 -0.04278 0.00001 0.00124 0.00003 0.00127 -0.04151 D85 -0.00995 0.00000 0.00026 -0.00003 0.00023 -0.00972 D86 3.13373 0.00000 0.00031 -0.00005 0.00026 3.13399 D87 0.00247 -0.00000 0.00007 -0.00002 0.00005 0.00252 D88 -3.13703 -0.00000 -0.00000 -0.00005 -0.00005 -3.13709 D89 3.13396 0.00001 0.00115 0.00000 0.00115 3.13511 D90 -0.00554 0.00001 0.00108 -0.00003 0.00105 -0.00450 D91 -0.00393 0.00000 0.00022 -0.00001 0.00021 -0.00372 D92 -3.14040 -0.00000 0.00006 -0.00006 -0.00001 -3.14041 D93 3.13556 0.00000 0.00029 0.00003 0.00032 3.13588 D94 -0.00091 0.00000 0.00013 -0.00003 0.00010 -0.00081 D95 -0.00154 -0.00000 -0.00026 0.00001 -0.00025 -0.00180 D96 -3.13436 -0.00000 -0.00043 0.00002 -0.00041 -3.13478 D97 3.13493 0.00000 -0.00010 0.00007 -0.00004 3.13489 D98 0.00210 -0.00000 -0.00027 0.00007 -0.00019 0.00191 D99 0.00858 -0.00000 0.00002 0.00001 0.00003 0.00861 D100 -3.13511 -0.00000 -0.00002 0.00003 0.00000 -3.13511 D101 3.14144 0.00000 0.00019 0.00000 0.00019 -3.14156 D102 -0.00225 0.00000 0.00014 0.00002 0.00016 -0.00209 D103 -3.12296 -0.00000 -0.00066 0.00003 -0.00063 -3.12358 D104 0.02025 -0.00000 -0.00058 0.00005 -0.00053 0.01972 D105 0.00058 0.00000 -0.00009 -0.00001 -0.00010 0.00048 D106 -3.13940 0.00000 -0.00001 0.00001 -0.00001 -3.13941 D107 3.12811 0.00000 0.00055 -0.00003 0.00052 3.12863 D108 -0.02765 -0.00000 0.00050 -0.00003 0.00047 -0.02718 D109 0.00585 -0.00000 -0.00007 0.00002 -0.00005 0.00580 D110 3.13328 -0.00000 -0.00011 0.00001 -0.00010 3.13317 D111 -0.00447 0.00000 0.00017 0.00001 0.00018 -0.00429 D112 3.13590 0.00000 0.00008 0.00001 0.00009 3.13599 D113 3.13551 -0.00000 0.00010 -0.00001 0.00009 3.13560 D114 -0.00730 -0.00000 -0.00000 -0.00001 -0.00001 -0.00731 D115 0.00191 -0.00000 -0.00010 -0.00001 -0.00011 0.00180 D116 -3.13809 -0.00000 -0.00013 0.00000 -0.00013 -3.13822 D117 -3.13846 -0.00000 0.00000 -0.00001 -0.00001 -3.13847 D118 0.00473 -0.00000 -0.00003 -0.00000 -0.00003 0.00470 D119 0.00454 0.00000 -0.00006 0.00001 -0.00005 0.00449 D120 -3.13168 0.00000 -0.00001 0.00000 -0.00000 -3.13169 D121 -3.13864 0.00000 -0.00003 0.00000 -0.00003 -3.13867 D122 0.00832 0.00000 0.00002 -0.00000 0.00002 0.00834 D123 -0.00845 0.00000 0.00014 -0.00002 0.00013 -0.00832 D124 -3.13602 0.00000 0.00019 -0.00001 0.00018 -3.13584 D125 3.12781 -0.00000 0.00009 -0.00001 0.00008 3.12789 D126 0.00024 0.00000 0.00014 -0.00001 0.00013 0.00037 D127 3.11496 -0.00000 -0.00094 0.00010 -0.00084 3.11411 D128 -0.03676 -0.00000 -0.00081 0.00009 -0.00072 -0.03748 D129 0.00209 -0.00000 -0.00020 0.00001 -0.00019 0.00190 D130 3.13356 -0.00000 -0.00007 0.00001 -0.00006 3.13350 D131 -3.11712 0.00000 0.00088 -0.00009 0.00079 -3.11633 D132 0.03165 0.00000 0.00097 -0.00010 0.00087 0.03252 D133 -0.00287 0.00000 0.00016 -0.00001 0.00016 -0.00271 D134 -3.13728 0.00000 0.00025 -0.00002 0.00023 -3.13705 D135 -0.00035 0.00000 0.00011 -0.00000 0.00011 -0.00024 D136 3.13705 0.00000 0.00013 -0.00001 0.00011 3.13716 D137 -3.13182 0.00000 -0.00002 0.00000 -0.00002 -3.13183 D138 0.00558 0.00000 -0.00000 -0.00001 -0.00001 0.00557 D139 -0.00070 0.00000 0.00002 -0.00001 0.00001 -0.00069 D140 3.13816 -0.00000 -0.00000 -0.00001 -0.00001 3.13815 D141 -3.13807 0.00000 0.00000 -0.00000 0.00000 -3.13807 D142 0.00079 -0.00000 -0.00002 -0.00000 -0.00002 0.00077 D143 -0.00006 -0.00000 -0.00006 0.00001 -0.00004 -0.00010 D144 3.13857 -0.00000 -0.00012 0.00001 -0.00011 3.13846 D145 -3.13892 0.00000 -0.00003 0.00002 -0.00002 -3.13894 D146 -0.00029 -0.00000 -0.00010 0.00001 -0.00008 -0.00037 D147 0.00190 -0.00000 -0.00004 -0.00001 -0.00004 0.00185 D148 3.13639 -0.00000 -0.00012 0.00000 -0.00012 3.13627 D149 -3.13675 0.00000 0.00002 -0.00000 0.00002 -3.13673 D150 -0.00225 -0.00000 -0.00006 0.00001 -0.00005 -0.00231 D151 3.10716 -0.00001 -0.00036 -0.00007 -0.00042 3.10674 D152 -0.03506 -0.00001 -0.00047 -0.00005 -0.00053 -0.03559 D153 0.00606 -0.00000 -0.00033 -0.00001 -0.00035 0.00571 D154 -3.13616 -0.00000 -0.00045 -0.00000 -0.00045 -3.13662 D155 -3.14121 0.00000 0.00033 0.00005 0.00038 -3.14083 D156 -0.01435 0.00000 0.00038 0.00004 0.00042 -0.01394 D157 -0.04007 0.00000 0.00031 0.00000 0.00031 -0.03976 D158 3.08678 0.00000 0.00037 -0.00001 0.00035 3.08713 D159 0.02577 0.00000 0.00012 0.00002 0.00014 0.02591 D160 -3.12510 -0.00000 0.00000 0.00001 0.00001 -3.12509 D161 -3.11519 0.00000 0.00023 0.00001 0.00024 -3.11495 D162 0.01711 0.00000 0.00012 -0.00000 0.00012 0.01723 D163 -0.02371 0.00000 0.00013 -0.00001 0.00011 -0.02360 D164 3.12738 0.00000 0.00014 -0.00000 0.00014 3.12751 D165 3.12724 0.00000 0.00024 -0.00000 0.00024 3.12747 D166 -0.00486 0.00000 0.00025 0.00001 0.00026 -0.00460 D167 -0.01027 -0.00000 -0.00015 -0.00000 -0.00015 -0.01041 D168 -3.13139 -0.00000 -0.00021 -0.00000 -0.00021 -3.13160 D169 3.12184 -0.00000 -0.00016 -0.00001 -0.00017 3.12167 D170 0.00072 -0.00000 -0.00023 -0.00001 -0.00024 0.00048 D171 0.04256 -0.00000 -0.00007 0.00001 -0.00007 0.04249 D172 -3.08445 0.00000 -0.00013 0.00002 -0.00010 -3.08455 D173 -3.11938 0.00000 -0.00001 0.00001 -0.00000 -3.11938 D174 0.03680 0.00000 -0.00006 0.00002 -0.00004 0.03676 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.052114 0.001800 NO RMS Displacement 0.008573 0.001200 NO Predicted change in Energy=-7.994049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.424199 -0.493997 -0.160116 2 8 0 0.803434 -0.951680 -1.201830 3 6 0 1.758407 0.156920 -1.137229 4 6 0 1.104819 0.996331 -0.062105 5 6 0 0.771633 2.384311 -0.449594 6 8 0 0.748274 2.829633 -1.583954 7 8 0 0.427945 3.140305 0.634848 8 6 0 -0.003009 4.486850 0.346707 9 6 0 -0.302796 5.165536 1.670860 10 1 0 -1.102428 4.644004 2.207724 11 1 0 0.585498 5.185486 2.310753 12 1 0 -0.624731 6.198261 1.496566 13 1 0 0.788994 5.002686 -0.205437 14 1 0 -0.884710 4.445358 -0.301144 15 1 0 1.603408 0.955568 0.905699 16 1 0 1.728325 0.675447 -2.099201 17 6 0 3.157584 -0.343392 -0.864927 18 6 0 3.410360 -1.362705 0.062437 19 6 0 4.717097 -1.772122 0.326764 20 6 0 5.791276 -1.166852 -0.329616 21 6 0 5.548493 -0.151784 -1.255946 22 6 0 4.239793 0.252051 -1.524011 23 1 0 4.053657 1.039366 -2.251058 24 1 0 6.376643 0.321602 -1.777061 25 1 0 6.808999 -1.487667 -0.123462 26 1 0 4.897097 -2.567257 1.045887 27 1 0 2.580958 -1.843458 0.573327 28 6 0 -1.709917 0.655483 -0.809248 29 6 0 -1.797360 0.792828 -2.201980 30 6 0 -2.731000 1.660393 -2.766728 31 6 0 -3.590669 2.396269 -1.949519 32 6 0 -3.510113 2.261371 -0.562880 33 6 0 -2.571266 1.399044 0.008427 34 1 0 -2.524887 1.301285 1.088149 35 1 0 -4.181876 2.823650 0.080678 36 1 0 -4.320166 3.069879 -2.390948 37 1 0 -2.784643 1.761250 -3.847176 38 1 0 -1.135926 0.219725 -2.845535 39 6 0 -1.346699 -2.106176 -0.578260 40 6 0 -0.727281 -3.222820 -1.162950 41 6 0 -1.447758 -4.393390 -1.418440 42 6 0 -2.801657 -4.473515 -1.095194 43 6 0 -3.432730 -3.372875 -0.512285 44 6 0 -2.711135 -2.207059 -0.257841 45 1 0 -3.226298 -1.362608 0.191893 46 1 0 -4.488583 -3.419834 -0.257539 47 1 0 -3.361636 -5.383043 -1.297221 48 1 0 -0.945137 -5.242168 -1.875783 49 1 0 0.321687 -3.173291 -1.428277 50 6 0 -0.486673 -0.682824 1.693622 51 6 0 -0.532206 -1.955431 2.283552 52 6 0 -0.537111 -2.095956 3.673334 53 6 0 -0.527872 -0.968868 4.493315 54 6 0 -0.485003 0.302924 3.916939 55 6 0 -0.439103 0.446008 2.531144 56 1 0 -0.352304 1.439804 2.104469 57 1 0 -0.468073 1.187809 4.547658 58 1 0 -0.544910 -1.078475 5.574425 59 1 0 -0.557082 -3.090655 4.110483 60 1 0 -0.564717 -2.842145 1.661250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323059 0.1221165 0.0963038 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.7029395854 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 -0.000132 -0.000182 -0.006437 Ang= -0.74 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.34496332 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001472 -0.000001188 0.000001308 2 8 0.000002835 -0.000001138 0.000001424 3 6 -0.000006615 -0.000003625 0.000000797 4 6 0.000004781 0.000001316 -0.000002929 5 6 -0.000003994 0.000000885 0.000000659 6 8 0.000000283 -0.000000143 0.000000778 7 8 0.000007171 0.000003390 -0.000000320 8 6 -0.000005462 -0.000002280 -0.000002747 9 6 -0.000000845 0.000001156 0.000000013 10 1 0.000000598 0.000000615 0.000000133 11 1 0.000000715 0.000001369 -0.000000025 12 1 0.000000664 0.000001146 0.000000378 13 1 0.000002631 0.000002314 -0.000000527 14 1 0.000002023 0.000000302 0.000002220 15 1 0.000000426 -0.000000614 0.000001133 16 1 -0.000000138 0.000000866 -0.000000407 17 6 0.000005172 0.000003040 -0.000002289 18 6 -0.000000593 0.000003772 0.000002907 19 6 -0.000003196 -0.000001267 -0.000001662 20 6 -0.000000125 -0.000003253 0.000003310 21 6 0.000000044 0.000003590 0.000000502 22 6 -0.000001696 -0.000001871 -0.000001119 23 1 -0.000000118 0.000000311 -0.000000001 24 1 -0.000000553 -0.000000186 0.000000568 25 1 -0.000000056 0.000000723 -0.000000965 26 1 -0.000000329 -0.000000083 0.000000614 27 1 -0.000000507 -0.000001748 -0.000001320 28 6 -0.000001227 0.000000818 -0.000002546 29 6 0.000000279 -0.000000299 -0.000000219 30 6 0.000001064 -0.000000796 -0.000000633 31 6 0.000000963 0.000000707 0.000000290 32 6 0.000000737 -0.000000257 0.000000445 33 6 0.000000746 0.000000520 0.000000577 34 1 0.000000451 -0.000001387 0.000000311 35 1 0.000000451 0.000000046 -0.000000322 36 1 0.000000880 0.000000066 -0.000000749 37 1 0.000000748 -0.000000292 -0.000000542 38 1 -0.000000368 -0.000000156 -0.000000281 39 6 -0.000001739 0.000003326 0.000006133 40 6 0.000004121 -0.000004243 -0.000005204 41 6 -0.000004760 -0.000001125 -0.000000969 42 6 0.000001219 0.000000415 0.000003706 43 6 0.000003437 -0.000001963 -0.000002320 44 6 -0.000003741 -0.000001809 -0.000001209 45 1 0.000000166 0.000001354 -0.000000059 46 1 -0.000000325 -0.000000637 -0.000000027 47 1 -0.000000313 -0.000001535 -0.000000508 48 1 -0.000000066 -0.000000939 -0.000000116 49 1 -0.000001445 0.000000322 0.000000141 50 6 0.000005248 -0.000006148 -0.000002502 51 6 -0.000002220 0.000005520 -0.000000948 52 6 -0.000001479 -0.000001812 0.000002814 53 6 0.000000950 -0.000000809 -0.000001229 54 6 -0.000000935 0.000002223 0.000000559 55 6 -0.000002518 0.000002050 0.000001291 56 1 -0.000000308 0.000000021 0.000000658 57 1 -0.000000281 -0.000000169 0.000000042 58 1 -0.000000523 0.000000331 0.000000582 59 1 -0.000000575 -0.000000170 0.000000331 60 1 -0.000000280 -0.000000572 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007171 RMS 0.000002052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004167 RMS 0.000000926 Search for a local minimum. Step number 34 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 1.37D-06 DEPred=-7.99D-07 R=-1.71D+00 Trust test=-1.71D+00 RLast= 4.07D-02 DXMaxT set to 1.87D-01 ITU= -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00211 0.00303 0.00343 0.00484 Eigenvalues --- 0.00559 0.00624 0.00783 0.01098 0.01585 Eigenvalues --- 0.01751 0.01822 0.02042 0.02250 0.02353 Eigenvalues --- 0.02406 0.02522 0.02727 0.02814 0.02829 Eigenvalues --- 0.02841 0.02846 0.02848 0.02850 0.02854 Eigenvalues --- 0.02855 0.02855 0.02856 0.02857 0.02858 Eigenvalues --- 0.02859 0.02859 0.02860 0.02860 0.02861 Eigenvalues --- 0.02862 0.02862 0.02862 0.02863 0.02866 Eigenvalues --- 0.02868 0.02878 0.02887 0.02912 0.02924 Eigenvalues --- 0.03041 0.03200 0.03411 0.03718 0.04482 Eigenvalues --- 0.04612 0.05124 0.05475 0.05520 0.05557 Eigenvalues --- 0.05684 0.06090 0.06438 0.07416 0.08476 Eigenvalues --- 0.09478 0.11381 0.13006 0.13391 0.13752 Eigenvalues --- 0.14978 0.15776 0.15887 0.15937 0.15977 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16012 0.16035 0.16054 0.16068 Eigenvalues --- 0.16084 0.16170 0.16258 0.16338 0.17016 Eigenvalues --- 0.20728 0.21566 0.21924 0.21965 0.21995 Eigenvalues --- 0.22001 0.22010 0.22023 0.22028 0.22085 Eigenvalues --- 0.22175 0.22339 0.23193 0.23479 0.23567 Eigenvalues --- 0.23909 0.24200 0.24743 0.24848 0.25090 Eigenvalues --- 0.25680 0.26120 0.27304 0.27721 0.28802 Eigenvalues --- 0.29017 0.30118 0.31747 0.31829 0.31958 Eigenvalues --- 0.32136 0.32150 0.32235 0.32284 0.32393 Eigenvalues --- 0.32416 0.32609 0.33245 0.33251 0.33256 Eigenvalues --- 0.33260 0.33263 0.33268 0.33272 0.33273 Eigenvalues --- 0.33286 0.33296 0.33310 0.33341 0.33459 Eigenvalues --- 0.33527 0.33645 0.33718 0.33823 0.34116 Eigenvalues --- 0.37080 0.38564 0.43322 0.49798 0.50454 Eigenvalues --- 0.50511 0.50569 0.50594 0.50708 0.50955 Eigenvalues --- 0.51250 0.52098 0.53591 0.55783 0.56012 Eigenvalues --- 0.56452 0.56477 0.56571 0.56699 0.56709 Eigenvalues --- 0.56746 0.56758 0.56769 0.56807 0.56847 Eigenvalues --- 0.56953 0.57138 0.57853 0.99728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.63724147D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24091 0.00000 0.00000 0.00000 0.75909 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053848 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16309 0.00000 0.00051 -0.00052 -0.00001 3.16308 R2 4.03914 0.00000 -0.00044 0.00046 0.00002 4.03916 R3 3.48230 0.00000 0.00028 -0.00027 0.00000 3.48231 R4 3.59792 0.00000 0.00007 -0.00007 0.00001 3.59793 R5 3.52316 0.00000 -0.00015 0.00013 -0.00002 3.52314 R6 2.76775 -0.00000 -0.00065 0.00065 0.00000 2.76775 R7 2.85823 0.00000 0.00013 -0.00013 -0.00000 2.85822 R8 2.06592 -0.00000 0.00006 -0.00006 -0.00000 2.06591 R9 2.85477 0.00000 0.00008 -0.00008 -0.00001 2.85477 R10 2.79504 -0.00000 0.00018 -0.00018 -0.00000 2.79503 R11 2.05876 -0.00000 0.00004 -0.00004 -0.00000 2.05875 R12 2.30332 0.00000 -0.00005 0.00005 0.00000 2.30332 R13 2.58116 0.00000 0.00005 -0.00005 0.00000 2.58116 R14 2.72667 -0.00000 0.00005 -0.00005 0.00000 2.72667 R15 2.86832 -0.00000 0.00000 -0.00000 -0.00000 2.86832 R16 2.06855 0.00000 -0.00004 0.00004 0.00001 2.06856 R17 2.06908 -0.00000 0.00001 -0.00002 -0.00001 2.06907 R18 2.06977 -0.00000 0.00000 -0.00001 -0.00000 2.06977 R19 2.06917 0.00000 -0.00001 0.00001 0.00000 2.06917 R20 2.07056 -0.00000 -0.00001 0.00000 -0.00000 2.07056 R21 2.64757 0.00000 -0.00016 0.00016 -0.00001 2.64757 R22 2.64570 -0.00000 0.00012 -0.00012 0.00000 2.64570 R23 2.63551 -0.00000 0.00013 -0.00012 0.00000 2.63551 R24 2.05280 0.00000 -0.00014 0.00013 -0.00001 2.05280 R25 2.63957 0.00000 -0.00011 0.00011 -0.00000 2.63957 R26 2.05431 -0.00000 0.00001 -0.00001 -0.00000 2.05431 R27 2.63709 -0.00000 0.00009 -0.00009 0.00000 2.63709 R28 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R29 2.63726 0.00000 -0.00011 0.00011 -0.00000 2.63726 R30 2.05406 0.00000 0.00000 -0.00000 0.00000 2.05406 R31 2.05547 -0.00000 0.00004 -0.00003 0.00000 2.05547 R32 2.64981 0.00000 -0.00001 0.00001 -0.00000 2.64980 R33 2.64791 -0.00000 -0.00010 0.00010 -0.00000 2.64791 R34 2.63432 0.00000 -0.00003 0.00003 0.00000 2.63432 R35 2.05286 0.00000 -0.00001 0.00000 -0.00000 2.05286 R36 2.63776 -0.00000 0.00002 -0.00002 -0.00000 2.63776 R37 2.05313 -0.00000 0.00001 -0.00001 -0.00000 2.05313 R38 2.63714 -0.00000 -0.00003 0.00003 0.00000 2.63714 R39 2.05344 0.00000 -0.00000 0.00000 -0.00000 2.05344 R40 2.63983 -0.00000 0.00002 -0.00003 -0.00000 2.63983 R41 2.05415 0.00000 -0.00000 0.00000 -0.00000 2.05415 R42 2.05060 -0.00000 -0.00003 0.00003 -0.00000 2.05060 R43 2.65400 -0.00000 -0.00023 0.00022 -0.00001 2.65399 R44 2.65541 0.00000 0.00019 -0.00018 0.00002 2.65542 R45 2.64197 0.00000 0.00016 -0.00015 0.00001 2.64197 R46 2.04683 -0.00000 0.00002 -0.00002 -0.00000 2.04683 R47 2.63476 -0.00000 -0.00017 0.00016 -0.00001 2.63475 R48 2.05469 -0.00000 -0.00000 0.00000 -0.00000 2.05469 R49 2.63848 0.00000 0.00019 -0.00018 0.00001 2.63849 R50 2.05419 0.00000 -0.00001 0.00000 -0.00000 2.05419 R51 2.63518 -0.00000 -0.00019 0.00017 -0.00001 2.63517 R52 2.05444 0.00000 -0.00000 0.00000 -0.00000 2.05444 R53 2.05342 -0.00000 0.00001 -0.00001 0.00000 2.05342 R54 2.65210 0.00000 0.00008 -0.00008 0.00000 2.65210 R55 2.65772 -0.00000 -0.00015 0.00014 -0.00001 2.65771 R56 2.63972 -0.00000 -0.00014 0.00013 -0.00001 2.63971 R57 2.04805 -0.00000 -0.00000 0.00000 0.00000 2.04805 R58 2.63397 0.00000 0.00010 -0.00010 0.00000 2.63397 R59 2.05357 -0.00000 -0.00000 0.00000 -0.00000 2.05357 R60 2.63988 -0.00000 -0.00013 0.00013 -0.00000 2.63987 R61 2.05373 -0.00000 -0.00000 0.00000 -0.00000 2.05373 R62 2.63412 0.00000 0.00012 -0.00012 0.00000 2.63413 R63 2.05374 0.00000 -0.00000 0.00000 -0.00000 2.05374 R64 2.05034 0.00000 -0.00000 0.00000 -0.00000 2.05034 A1 1.26037 -0.00000 0.00002 -0.00001 0.00000 1.26037 A2 2.05223 -0.00000 -0.00146 0.00147 0.00001 2.05225 A3 1.55794 0.00000 -0.00010 0.00014 0.00004 1.55798 A4 2.23405 -0.00000 0.00117 -0.00123 -0.00006 2.23399 A5 1.65121 0.00000 -0.00014 0.00014 -0.00000 1.65121 A6 2.81482 0.00000 -0.00004 0.00008 0.00005 2.81487 A7 1.61981 -0.00000 0.00042 -0.00044 -0.00002 1.61979 A8 1.68381 -0.00000 -0.00048 0.00043 -0.00005 1.68376 A9 1.97148 0.00000 0.00036 -0.00032 0.00004 1.97153 A10 1.68743 0.00000 0.00018 -0.00018 0.00000 1.68743 A11 1.81707 -0.00000 -0.00023 0.00022 -0.00001 1.81707 A12 1.74129 0.00000 0.00020 -0.00019 0.00001 1.74130 A13 1.87785 -0.00000 0.00013 -0.00014 -0.00001 1.87785 A14 1.94032 0.00000 0.00076 -0.00074 0.00003 1.94035 A15 1.92875 0.00000 -0.00038 0.00037 -0.00001 1.92873 A16 2.04418 -0.00000 -0.00052 0.00049 -0.00003 2.04415 A17 1.91896 0.00000 -0.00009 0.00011 0.00001 1.91898 A18 1.46014 -0.00000 -0.00008 0.00007 -0.00001 1.46012 A19 2.07277 0.00000 0.00031 -0.00030 0.00001 2.07278 A20 1.91987 0.00000 0.00003 -0.00002 0.00001 1.91988 A21 2.01742 0.00000 -0.00026 0.00024 -0.00002 2.01740 A22 1.99646 0.00000 0.00003 -0.00002 0.00001 1.99647 A23 1.95081 -0.00000 -0.00002 0.00002 -0.00000 1.95081 A24 2.20308 -0.00000 -0.00004 0.00004 -0.00000 2.20308 A25 1.94774 0.00000 0.00010 -0.00010 0.00000 1.94774 A26 2.13159 0.00000 -0.00005 0.00005 0.00000 2.13159 A27 2.01876 -0.00000 -0.00001 0.00000 -0.00001 2.01875 A28 1.87765 -0.00000 -0.00002 0.00001 -0.00001 1.87764 A29 1.90118 0.00000 -0.00002 0.00000 -0.00002 1.90116 A30 1.90002 0.00000 -0.00005 0.00007 0.00002 1.90004 A31 1.95221 -0.00000 0.00006 -0.00008 -0.00002 1.95219 A32 1.95420 0.00000 -0.00000 0.00002 0.00002 1.95423 A33 1.87763 -0.00000 0.00003 -0.00003 0.00000 1.87763 A34 1.93788 0.00000 -0.00000 -0.00000 -0.00001 1.93787 A35 1.93664 0.00000 0.00001 -0.00000 0.00001 1.93665 A36 1.91846 -0.00000 0.00000 -0.00001 -0.00000 1.91845 A37 1.89073 -0.00000 -0.00003 0.00003 0.00000 1.89073 A38 1.88837 0.00000 -0.00001 0.00001 0.00000 1.88837 A39 1.89036 -0.00000 0.00003 -0.00003 -0.00000 1.89036 A40 2.12629 -0.00000 0.00066 -0.00063 0.00003 2.12633 A41 2.08314 -0.00000 -0.00077 0.00072 -0.00004 2.08310 A42 2.07324 0.00000 0.00008 -0.00007 0.00001 2.07324 A43 2.10375 -0.00000 -0.00009 0.00008 -0.00001 2.10374 A44 2.08924 -0.00000 -0.00024 0.00022 -0.00002 2.08922 A45 2.09016 0.00000 0.00032 -0.00029 0.00003 2.09019 A46 2.09935 -0.00000 0.00008 -0.00008 0.00000 2.09935 A47 2.08890 0.00000 -0.00006 0.00005 -0.00000 2.08890 A48 2.09493 -0.00000 -0.00002 0.00002 -0.00000 2.09493 A49 2.08672 0.00000 -0.00006 0.00006 -0.00000 2.08672 A50 2.09796 -0.00000 0.00003 -0.00003 -0.00000 2.09796 A51 2.09849 0.00000 0.00003 -0.00003 0.00000 2.09850 A52 2.09570 -0.00000 0.00005 -0.00005 0.00000 2.09571 A53 2.09726 0.00000 0.00001 -0.00001 0.00000 2.09726 A54 2.09019 -0.00000 -0.00006 0.00005 -0.00001 2.09018 A55 2.10757 -0.00000 -0.00006 0.00005 -0.00000 2.10757 A56 2.08316 0.00000 0.00001 -0.00001 0.00000 2.08316 A57 2.09245 0.00000 0.00005 -0.00004 0.00000 2.09246 A58 2.04259 -0.00000 -0.00025 0.00024 -0.00001 2.04258 A59 2.15838 0.00000 0.00023 -0.00023 0.00001 2.15838 A60 2.08207 -0.00000 0.00001 -0.00000 0.00000 2.08208 A61 2.10030 0.00000 -0.00001 0.00001 -0.00000 2.10030 A62 2.09297 -0.00000 -0.00008 0.00008 0.00000 2.09297 A63 2.08992 -0.00000 0.00009 -0.00009 0.00000 2.08992 A64 2.09832 -0.00000 0.00001 -0.00001 -0.00000 2.09832 A65 2.08715 0.00000 0.00003 -0.00002 0.00000 2.08716 A66 2.09771 0.00000 -0.00004 0.00004 -0.00000 2.09771 A67 2.08889 0.00000 -0.00001 0.00001 0.00000 2.08889 A68 2.09721 0.00000 -0.00002 0.00002 0.00000 2.09721 A69 2.09709 -0.00000 0.00003 -0.00003 -0.00000 2.09708 A70 2.09999 0.00000 -0.00002 0.00002 0.00000 2.09999 A71 2.09740 -0.00000 0.00003 -0.00003 -0.00000 2.09740 A72 2.08578 -0.00000 -0.00000 0.00001 0.00000 2.08578 A73 2.09677 -0.00000 0.00003 -0.00003 -0.00000 2.09677 A74 2.10199 0.00000 -0.00002 0.00002 0.00000 2.10199 A75 2.08434 -0.00000 -0.00001 0.00001 0.00000 2.08435 A76 2.15434 0.00000 0.00030 -0.00024 0.00006 2.15440 A77 2.07280 -0.00000 -0.00029 0.00025 -0.00005 2.07276 A78 2.05568 -0.00000 0.00001 -0.00002 -0.00001 2.05567 A79 2.11122 0.00000 0.00001 -0.00001 0.00000 2.11122 A80 2.08605 0.00000 0.00004 -0.00004 0.00000 2.08606 A81 2.08587 -0.00000 -0.00005 0.00004 -0.00001 2.08586 A82 2.10153 -0.00000 -0.00001 0.00001 0.00000 2.10154 A83 2.08547 -0.00000 -0.00007 0.00006 -0.00001 2.08546 A84 2.09618 0.00000 0.00008 -0.00007 0.00001 2.09618 A85 2.08334 -0.00000 0.00001 -0.00001 -0.00000 2.08333 A86 2.10045 0.00000 0.00007 -0.00006 0.00001 2.10045 A87 2.09940 -0.00000 -0.00008 0.00007 -0.00000 2.09940 A88 2.09593 -0.00000 -0.00002 0.00002 -0.00000 2.09592 A89 2.09757 -0.00000 -0.00007 0.00007 -0.00000 2.09757 A90 2.08969 0.00000 0.00009 -0.00009 0.00000 2.08969 A91 2.11867 0.00000 -0.00000 0.00001 0.00001 2.11868 A92 2.09316 -0.00000 -0.00008 0.00007 -0.00001 2.09316 A93 2.07133 -0.00000 0.00008 -0.00008 -0.00000 2.07133 A94 2.10700 -0.00000 -0.00014 0.00013 -0.00001 2.10699 A95 2.10561 0.00000 0.00008 -0.00008 0.00001 2.10562 A96 2.06985 -0.00000 0.00006 -0.00006 0.00000 2.06985 A97 2.10546 0.00000 -0.00001 0.00001 -0.00000 2.10545 A98 2.09614 -0.00000 -0.00003 0.00002 -0.00000 2.09614 A99 2.08159 0.00000 0.00004 -0.00003 0.00001 2.08159 A100 2.09894 -0.00000 -0.00003 0.00002 -0.00000 2.09894 A101 2.08561 0.00000 0.00008 -0.00007 0.00000 2.08561 A102 2.09859 -0.00000 -0.00005 0.00005 -0.00000 2.09859 A103 2.08708 -0.00000 0.00002 -0.00001 0.00000 2.08708 A104 2.09851 0.00000 -0.00005 0.00005 -0.00000 2.09851 A105 2.09756 0.00000 0.00004 -0.00004 0.00000 2.09756 A106 2.09977 0.00000 0.00002 -0.00002 -0.00000 2.09977 A107 2.09704 0.00000 0.00003 -0.00003 0.00000 2.09705 A108 2.08619 -0.00000 -0.00005 0.00005 -0.00000 2.08619 A109 2.10428 0.00000 -0.00007 0.00007 -0.00000 2.10427 A110 2.09867 -0.00000 0.00013 -0.00014 -0.00001 2.09866 A111 2.08015 0.00000 -0.00006 0.00007 0.00001 2.08016 D1 -0.06121 -0.00000 -0.00067 0.00067 -0.00001 -0.06122 D2 1.43711 0.00000 -0.00030 0.00029 -0.00001 1.43710 D3 3.12873 -0.00000 -0.00097 0.00093 -0.00004 3.12869 D4 -1.44558 0.00000 -0.00070 0.00069 -0.00001 -1.44559 D5 0.05783 0.00000 0.00062 -0.00062 0.00001 0.05784 D6 2.07839 -0.00000 0.00033 -0.00034 -0.00002 2.07837 D7 -1.92632 0.00000 0.00061 -0.00062 -0.00000 -1.92633 D8 -1.99323 0.00000 0.00211 -0.00212 -0.00001 -1.99324 D9 0.02732 0.00000 0.00182 -0.00185 -0.00003 0.02729 D10 2.30579 0.00000 0.00210 -0.00212 -0.00001 2.30578 D11 0.20895 -0.00000 -0.00034 0.00026 -0.00008 0.20887 D12 2.22950 -0.00000 -0.00063 0.00053 -0.00010 2.22940 D13 -1.77521 0.00000 -0.00034 0.00026 -0.00009 -1.77530 D14 2.31228 -0.00000 0.00171 -0.00176 -0.00005 2.31223 D15 -1.95035 -0.00000 0.00142 -0.00149 -0.00007 -1.95042 D16 0.32813 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-0.00032 -0.00009 -1.06315 D71 1.04075 -0.00000 0.00020 -0.00028 -0.00008 1.04067 D72 3.13128 -0.00000 0.00025 -0.00033 -0.00008 3.13120 D73 3.13296 0.00000 0.00024 -0.00028 -0.00005 3.13291 D74 -1.04641 0.00000 0.00021 -0.00025 -0.00004 -1.04645 D75 1.04412 0.00000 0.00025 -0.00029 -0.00004 1.04407 D76 1.02386 0.00000 0.00016 -0.00021 -0.00005 1.02381 D77 3.12767 0.00000 0.00013 -0.00017 -0.00005 3.12763 D78 -1.06498 0.00000 0.00017 -0.00022 -0.00005 -1.06503 D79 -3.10266 -0.00000 0.00118 -0.00115 0.00003 -3.10263 D80 0.04793 -0.00000 0.00224 -0.00215 0.00009 0.04802 D81 0.00415 0.00000 0.00026 -0.00023 0.00003 0.00418 D82 -3.12844 -0.00000 0.00131 -0.00122 0.00009 -3.12835 D83 3.09797 0.00000 -0.00108 0.00106 -0.00003 3.09795 D84 -0.04151 0.00000 -0.00112 0.00108 -0.00004 -0.04155 D85 -0.00972 -0.00000 -0.00021 0.00018 -0.00003 -0.00974 D86 3.13399 -0.00000 -0.00025 0.00021 -0.00004 3.13395 D87 0.00252 -0.00000 -0.00005 0.00004 -0.00001 0.00251 D88 -3.13709 -0.00000 0.00006 -0.00008 -0.00002 -3.13711 D89 3.13511 0.00000 -0.00111 0.00105 -0.00007 3.13504 D90 -0.00450 -0.00000 -0.00100 0.00092 -0.00008 -0.00457 D91 -0.00372 0.00000 -0.00020 0.00018 -0.00002 -0.00374 D92 -3.14041 -0.00000 0.00001 -0.00004 -0.00003 -3.14044 D93 3.13588 0.00000 -0.00031 0.00030 -0.00000 3.13587 D94 -0.00081 -0.00000 -0.00010 0.00008 -0.00002 -0.00083 D95 -0.00180 -0.00000 0.00024 -0.00022 0.00002 -0.00178 D96 -3.13478 0.00000 0.00038 -0.00035 0.00003 -3.13475 D97 3.13489 0.00000 0.00004 -0.00000 0.00003 3.13493 D98 0.00191 0.00000 0.00018 -0.00013 0.00004 0.00196 D99 0.00861 0.00000 -0.00004 0.00004 0.00000 0.00861 D100 -3.13511 0.00000 -0.00000 0.00002 0.00002 -3.13509 D101 -3.14156 -0.00000 -0.00018 0.00017 -0.00001 -3.14157 D102 -0.00209 0.00000 -0.00014 0.00015 0.00001 -0.00209 D103 -3.12358 0.00000 0.00064 -0.00064 0.00000 -3.12358 D104 0.01972 0.00000 0.00058 -0.00057 0.00000 0.01972 D105 0.00048 0.00000 0.00011 -0.00010 0.00001 0.00049 D106 -3.13941 0.00000 0.00005 -0.00004 0.00001 -3.13940 D107 3.12863 -0.00000 -0.00054 0.00054 -0.00000 3.12862 D108 -0.02718 -0.00000 -0.00050 0.00052 0.00001 -0.02717 D109 0.00580 -0.00000 0.00004 -0.00004 -0.00001 0.00579 D110 3.13317 0.00000 0.00007 -0.00006 0.00001 3.13318 D111 -0.00429 -0.00000 -0.00017 0.00017 -0.00000 -0.00429 D112 3.13599 0.00000 -0.00007 0.00007 0.00000 3.13599 D113 3.13560 -0.00000 -0.00011 0.00010 -0.00000 3.13560 D114 -0.00731 -0.00000 -0.00001 0.00001 0.00000 -0.00731 D115 0.00180 -0.00000 0.00009 -0.00009 -0.00000 0.00180 D116 -3.13822 0.00000 0.00012 -0.00012 0.00000 -3.13822 D117 -3.13847 -0.00000 -0.00001 0.00001 -0.00001 -3.13847 D118 0.00470 -0.00000 0.00002 -0.00002 -0.00000 0.00469 D119 0.00449 0.00000 0.00006 -0.00006 0.00000 0.00450 D120 -3.13169 0.00000 0.00002 -0.00002 -0.00001 -3.13169 D121 -3.13867 -0.00000 0.00003 -0.00003 -0.00000 -3.13867 D122 0.00834 -0.00000 -0.00001 0.00001 -0.00001 0.00833 D123 -0.00832 -0.00000 -0.00012 0.00012 0.00000 -0.00832 D124 -3.13584 -0.00000 -0.00016 0.00014 -0.00001 -3.13586 D125 3.12789 0.00000 -0.00008 0.00009 0.00001 3.12790 D126 0.00037 -0.00000 -0.00011 0.00011 -0.00001 0.00037 D127 3.11411 0.00000 0.00082 -0.00074 0.00009 3.11420 D128 -0.03748 0.00000 0.00068 -0.00058 0.00010 -0.03738 D129 0.00190 0.00000 0.00014 -0.00016 -0.00002 0.00189 D130 3.13350 0.00000 -0.00000 0.00000 -0.00000 3.13349 D131 -3.11633 -0.00000 -0.00077 0.00070 -0.00008 -3.11641 D132 0.03252 -0.00000 -0.00085 0.00077 -0.00009 0.03243 D133 -0.00271 -0.00000 -0.00011 0.00014 0.00003 -0.00269 D134 -3.13705 -0.00000 -0.00019 0.00021 0.00001 -3.13703 D135 -0.00024 -0.00000 -0.00009 0.00009 0.00000 -0.00024 D136 3.13716 -0.00000 -0.00010 0.00009 -0.00000 3.13716 D137 -3.13183 -0.00000 0.00005 -0.00007 -0.00001 -3.13185 D138 0.00557 -0.00000 0.00005 -0.00006 -0.00002 0.00555 D139 -0.00069 -0.00000 0.00000 0.00001 0.00001 -0.00068 D140 3.13815 -0.00000 0.00002 -0.00001 0.00001 3.13816 D141 -3.13807 -0.00000 0.00001 -0.00000 0.00001 -3.13805 D142 0.00077 -0.00000 0.00003 -0.00002 0.00002 0.00079 D143 -0.00010 0.00000 0.00002 -0.00002 0.00000 -0.00010 D144 3.13846 0.00000 0.00009 -0.00008 0.00001 3.13847 D145 -3.13894 0.00000 0.00000 -0.00001 -0.00000 -3.13894 D146 -0.00037 0.00000 0.00006 -0.00006 0.00000 -0.00037 D147 0.00185 0.00000 0.00003 -0.00005 -0.00002 0.00183 D148 3.13627 0.00000 0.00011 -0.00012 -0.00001 3.13627 D149 -3.13673 -0.00000 -0.00003 0.00001 -0.00002 -3.13675 D150 -0.00231 0.00000 0.00005 -0.00006 -0.00001 -0.00232 D151 3.10674 -0.00000 0.00038 -0.00044 -0.00006 3.10668 D152 -0.03559 -0.00000 0.00050 -0.00056 -0.00006 -0.03564 D153 0.00571 -0.00000 0.00034 -0.00032 0.00001 0.00572 D154 -3.13662 0.00000 0.00045 -0.00044 0.00002 -3.13660 D155 -3.14083 0.00000 -0.00034 0.00040 0.00006 -3.14077 D156 -0.01394 0.00000 -0.00039 0.00043 0.00004 -0.01389 D157 -0.03976 -0.00000 -0.00030 0.00029 -0.00002 -0.03978 D158 3.08713 -0.00000 -0.00035 0.00031 -0.00003 3.08710 D159 0.02591 0.00000 -0.00013 0.00013 0.00000 0.02591 D160 -3.12509 0.00000 -0.00000 0.00001 0.00001 -3.12508 D161 -3.11495 -0.00000 -0.00025 0.00024 -0.00000 -3.11496 D162 0.01723 -0.00000 -0.00012 0.00013 0.00000 0.01724 D163 -0.02360 -0.00000 -0.00012 0.00011 -0.00001 -0.02361 D164 3.12751 0.00000 -0.00013 0.00012 -0.00001 3.12751 D165 3.12747 -0.00000 -0.00024 0.00023 -0.00002 3.12746 D166 -0.00460 0.00000 -0.00025 0.00024 -0.00001 -0.00462 D167 -0.01041 0.00000 0.00015 -0.00014 0.00000 -0.01041 D168 -3.13160 -0.00000 0.00021 -0.00020 0.00001 -3.13159 D169 3.12167 -0.00000 0.00016 -0.00016 -0.00000 3.12167 D170 0.00048 -0.00000 0.00022 -0.00021 0.00001 0.00049 D171 0.04249 0.00000 0.00006 -0.00005 0.00001 0.04250 D172 -3.08455 0.00000 0.00011 -0.00008 0.00002 -3.08453 D173 -3.11938 0.00000 0.00001 -0.00000 0.00000 -3.11938 D174 0.03676 0.00000 0.00005 -0.00003 0.00002 0.03678 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002439 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-2.763073D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6738 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1374 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8428 -DE/DX = 0.0 ! ! R4 R(1,39) 1.9039 -DE/DX = 0.0 ! ! R5 R(1,50) 1.8644 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4646 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5125 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0932 -DE/DX = 0.0 ! ! R9 R(3,17) 1.5107 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4791 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0894 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2189 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3659 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4429 -DE/DX = 0.0 ! ! R15 R(8,9) 1.5178 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0946 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(9,11) 1.095 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0957 -DE/DX = 0.0 ! ! R21 R(17,18) 1.401 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3947 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3968 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0871 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0868 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3956 -DE/DX = 0.0 ! ! R30 R(21,24) 1.087 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4022 -DE/DX = 0.0 ! ! R33 R(28,33) 1.4012 -DE/DX = 0.0 ! ! R34 R(29,30) 1.394 -DE/DX = 0.0 ! ! R35 R(29,38) 1.0863 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3958 -DE/DX = 0.0 ! ! R37 R(30,37) 1.0865 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3955 -DE/DX = 0.0 ! ! R39 R(31,36) 1.0866 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3969 -DE/DX = 0.0 ! ! R41 R(32,35) 1.087 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0851 -DE/DX = 0.0 ! ! R43 R(39,40) 1.4044 -DE/DX = 0.0 ! ! R44 R(39,44) 1.4052 -DE/DX = 0.0 ! ! R45 R(40,41) 1.3981 -DE/DX = 0.0 ! ! R46 R(40,49) 1.0831 -DE/DX = 0.0 ! ! R47 R(41,42) 1.3943 -DE/DX = 0.0 ! ! R48 R(41,48) 1.0873 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3962 -DE/DX = 0.0 ! ! R50 R(42,47) 1.087 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3945 -DE/DX = 0.0 ! ! R52 R(43,46) 1.0872 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0866 -DE/DX = 0.0 ! ! R54 R(50,51) 1.4034 -DE/DX = 0.0 ! ! R55 R(50,55) 1.4064 -DE/DX = 0.0 ! ! R56 R(51,52) 1.3969 -DE/DX = 0.0 ! ! R57 R(51,60) 1.0838 -DE/DX = 0.0 ! ! R58 R(52,53) 1.3938 -DE/DX = 0.0 ! ! R59 R(52,59) 1.0867 -DE/DX = 0.0 ! ! R60 R(53,54) 1.397 -DE/DX = 0.0 ! ! R61 R(53,58) 1.0868 -DE/DX = 0.0 ! ! R62 R(54,55) 1.3939 -DE/DX = 0.0 ! ! R63 R(54,57) 1.0868 -DE/DX = 0.0 ! ! R64 R(55,56) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,4) 72.2136 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5844 -DE/DX = 0.0 ! ! A3 A(2,1,39) 89.2635 -DE/DX = 0.0 ! ! A4 A(2,1,50) 128.0016 -DE/DX = 0.0 ! ! A5 A(4,1,28) 94.6076 -DE/DX = 0.0 ! ! A6 A(4,1,39) 161.2776 -DE/DX = 0.0 ! ! A7 A(4,1,50) 92.8084 -DE/DX = 0.0 ! ! A8 A(28,1,39) 96.4752 -DE/DX = 0.0 ! ! A9 A(28,1,50) 112.9576 -DE/DX = 0.0 ! ! A10 A(39,1,50) 96.6827 -DE/DX = 0.0 ! ! A11 A(1,2,3) 104.1106 -DE/DX = 0.0 ! ! A12 A(2,3,4) 99.7687 -DE/DX = 0.0 ! ! A13 A(2,3,16) 107.5931 -DE/DX = 0.0 ! ! A14 A(2,3,17) 111.1721 -DE/DX = 0.0 ! ! A15 A(4,3,16) 110.509 -DE/DX = 0.0 ! ! A16 A(4,3,17) 117.1229 -DE/DX = 0.0 ! ! A17 A(16,3,17) 109.9486 -DE/DX = 0.0 ! ! A18 A(1,4,3) 83.6596 -DE/DX = 0.0 ! ! A19 A(1,4,5) 118.7608 -DE/DX = 0.0 ! ! A20 A(1,4,15) 110.0007 -DE/DX = 0.0 ! ! A21 A(3,4,5) 115.5895 -DE/DX = 0.0 ! ! A22 A(3,4,15) 114.3888 -DE/DX = 0.0 ! ! A23 A(5,4,15) 111.7733 -DE/DX = 0.0 ! ! A24 A(4,5,6) 126.2275 -DE/DX = 0.0 ! ! A25 A(4,5,7) 111.597 -DE/DX = 0.0 ! ! A26 A(6,5,7) 122.1312 -DE/DX = 0.0 ! ! A27 A(5,7,8) 115.6662 -DE/DX = 0.0 ! ! A28 A(7,8,9) 107.5812 -DE/DX = 0.0 ! ! A29 A(7,8,13) 108.9295 -DE/DX = 0.0 ! ! A30 A(7,8,14) 108.8631 -DE/DX = 0.0 ! ! A31 A(9,8,13) 111.8536 -DE/DX = 0.0 ! ! A32 A(9,8,14) 111.9676 -DE/DX = 0.0 ! ! A33 A(13,8,14) 107.5803 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.0325 -DE/DX = 0.0 ! ! A35 A(8,9,11) 110.9615 -DE/DX = 0.0 ! ! A36 A(8,9,12) 109.9195 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.3308 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.1957 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.3096 -DE/DX = 0.0 ! ! A40 A(3,17,18) 121.8276 -DE/DX = 0.0 ! ! A41 A(3,17,22) 119.3551 -DE/DX = 0.0 ! ! A42 A(18,17,22) 118.7878 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.5359 -DE/DX = 0.0 ! ! A44 A(17,18,27) 119.7047 -DE/DX = 0.0 ! ! A45 A(19,18,27) 119.7574 -DE/DX = 0.0 ! ! A46 A(18,19,20) 120.2836 -DE/DX = 0.0 ! ! A47 A(18,19,26) 119.6854 -DE/DX = 0.0 ! ! A48 A(20,19,26) 120.0309 -DE/DX = 0.0 ! ! A49 A(19,20,21) 119.5602 -DE/DX = 0.0 ! ! A50 A(19,20,25) 120.2044 -DE/DX = 0.0 ! ! A51 A(21,20,25) 120.2348 -DE/DX = 0.0 ! ! A52 A(20,21,22) 120.075 -DE/DX = 0.0 ! ! A53 A(20,21,24) 120.1642 -DE/DX = 0.0 ! ! A54 A(22,21,24) 119.759 -DE/DX = 0.0 ! ! A55 A(17,22,21) 120.7551 -DE/DX = 0.0 ! ! A56 A(17,22,23) 119.356 -DE/DX = 0.0 ! ! A57 A(21,22,23) 119.8888 -DE/DX = 0.0 ! ! A58 A(1,28,29) 117.0319 -DE/DX = 0.0 ! ! A59 A(1,28,33) 123.6659 -DE/DX = 0.0 ! ! A60 A(29,28,33) 119.2939 -DE/DX = 0.0 ! ! A61 A(28,29,30) 120.3383 -DE/DX = 0.0 ! ! A62 A(28,29,38) 119.9182 -DE/DX = 0.0 ! ! A63 A(30,29,38) 119.7434 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.225 -DE/DX = 0.0 ! ! A65 A(29,30,37) 119.5852 -DE/DX = 0.0 ! ! A66 A(31,30,37) 120.1898 -DE/DX = 0.0 ! ! A67 A(30,31,32) 119.6845 -DE/DX = 0.0 ! ! A68 A(30,31,36) 120.1613 -DE/DX = 0.0 ! ! A69 A(32,31,36) 120.1542 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.3206 -DE/DX = 0.0 ! ! A71 A(31,32,35) 120.1724 -DE/DX = 0.0 ! ! A72 A(33,32,35) 119.5062 -DE/DX = 0.0 ! ! A73 A(28,33,32) 120.136 -DE/DX = 0.0 ! ! A74 A(28,33,34) 120.4349 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.4241 -DE/DX = 0.0 ! ! A76 A(1,39,40) 123.4344 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.7629 -DE/DX = 0.0 ! ! A78 A(40,39,44) 117.7818 -DE/DX = 0.0 ! ! A79 A(39,40,41) 120.9639 -DE/DX = 0.0 ! ! A80 A(39,40,49) 119.5219 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.5117 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.409 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.4884 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1021 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.3663 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.3467 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.2868 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.0877 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.1818 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.7303 -DE/DX = 0.0 ! ! A91 A(39,44,43) 121.391 -DE/DX = 0.0 ! ! A92 A(39,44,45) 119.9294 -DE/DX = 0.0 ! ! A93 A(43,44,45) 118.6784 -DE/DX = 0.0 ! ! A94 A(1,50,51) 120.7222 -DE/DX = 0.0 ! ! A95 A(1,50,55) 120.6427 -DE/DX = 0.0 ! ! A96 A(51,50,55) 118.5937 -DE/DX = 0.0 ! ! A97 A(50,51,52) 120.6338 -DE/DX = 0.0 ! ! A98 A(50,51,60) 120.1001 -DE/DX = 0.0 ! ! A99 A(52,51,60) 119.2661 -DE/DX = 0.0 ! ! A100 A(51,52,53) 120.2605 -DE/DX = 0.0 ! ! A101 A(51,52,59) 119.4967 -DE/DX = 0.0 ! ! A102 A(53,52,59) 120.2405 -DE/DX = 0.0 ! ! A103 A(52,53,54) 119.5806 -DE/DX = 0.0 ! ! A104 A(52,53,58) 120.236 -DE/DX = 0.0 ! ! A105 A(54,53,58) 120.1812 -DE/DX = 0.0 ! ! A106 A(53,54,55) 120.3082 -DE/DX = 0.0 ! ! A107 A(53,54,57) 120.1518 -DE/DX = 0.0 ! ! A108 A(55,54,57) 119.5298 -DE/DX = 0.0 ! ! A109 A(50,55,54) 120.5661 -DE/DX = 0.0 ! ! A110 A(50,55,56) 120.2447 -DE/DX = 0.0 ! ! A111 A(54,55,56) 119.1839 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -3.5071 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) 82.3401 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) 179.2628 -DE/DX = 0.0 ! ! D4 D(50,1,2,3) -82.8254 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 3.3137 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 119.0829 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -110.3702 -DE/DX = 0.0 ! ! D8 D(28,1,4,3) -114.2039 -DE/DX = 0.0 ! ! D9 D(28,1,4,5) 1.5653 -DE/DX = 0.0 ! ! D10 D(28,1,4,15) 132.1122 -DE/DX = 0.0 ! ! D11 D(39,1,4,3) 11.9719 -DE/DX = 0.0 ! ! D12 D(39,1,4,5) 127.7412 -DE/DX = 0.0 ! ! D13 D(39,1,4,15) -101.7119 -DE/DX = 0.0 ! ! D14 D(50,1,4,3) 132.4841 -DE/DX = 0.0 ! ! D15 D(50,1,4,5) -111.7467 -DE/DX = 0.0 ! ! D16 D(50,1,4,15) 18.8002 -DE/DX = 0.0 ! ! D17 D(2,1,28,29) 16.732 -DE/DX = 0.0 ! ! D18 D(2,1,28,33) -162.2155 -DE/DX = 0.0 ! ! D19 D(4,1,28,29) 89.0546 -DE/DX = 0.0 ! ! D20 D(4,1,28,33) -89.8929 -DE/DX = 0.0 ! ! D21 D(39,1,28,29) -75.83 -DE/DX = 0.0 ! ! D22 D(39,1,28,33) 105.2225 -DE/DX = 0.0 ! ! D23 D(50,1,28,29) -175.9243 -DE/DX = 0.0 ! ! D24 D(50,1,28,33) 5.1282 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) 18.1587 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) -163.5406 -DE/DX = 0.0 ! ! D27 D(4,1,39,40) 9.9165 -DE/DX = 0.0 ! ! D28 D(4,1,39,44) -171.7828 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 135.8435 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) -45.8559 -DE/DX = 0.0 ! ! D31 D(50,1,39,40) -110.0436 -DE/DX = 0.0 ! ! D32 D(50,1,39,44) 68.2571 -DE/DX = 0.0 ! ! D33 D(2,1,50,51) -65.8556 -DE/DX = 0.0 ! ! D34 D(2,1,50,55) 111.7727 -DE/DX = 0.0 ! ! D35 D(4,1,50,51) -135.381 -DE/DX = 0.0 ! ! D36 D(4,1,50,55) 42.2473 -DE/DX = 0.0 ! ! D37 D(28,1,50,51) 128.4117 -DE/DX = 0.0 ! ! D38 D(28,1,50,55) -53.9601 -DE/DX = 0.0 ! ! D39 D(39,1,50,51) 28.4527 -DE/DX = 0.0 ! ! D40 D(39,1,50,55) -153.919 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) 4.7912 -DE/DX = 0.0 ! ! D42 D(1,2,3,16) -110.5206 -DE/DX = 0.0 ! ! D43 D(1,2,3,17) 129.0393 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) -3.6595 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -122.5772 -DE/DX = 0.0 ! ! D46 D(2,3,4,15) 105.4562 -DE/DX = 0.0 ! ! D47 D(16,3,4,1) 109.4107 -DE/DX = 0.0 ! ! D48 D(16,3,4,5) -9.507 -DE/DX = 0.0 ! ! D49 D(16,3,4,15) -141.4736 -DE/DX = 0.0 ! ! D50 D(17,3,4,1) -123.6565 -DE/DX = 0.0 ! ! D51 D(17,3,4,5) 117.4258 -DE/DX = 0.0 ! ! D52 D(17,3,4,15) -14.5408 -DE/DX = 0.0 ! ! D53 D(2,3,17,18) -41.398 -DE/DX = 0.0 ! ! D54 D(2,3,17,22) 140.6059 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) 72.3571 -DE/DX = 0.0 ! ! D56 D(4,3,17,22) -105.639 -DE/DX = 0.0 ! ! D57 D(16,3,17,18) -160.4368 -DE/DX = 0.0 ! ! D58 D(16,3,17,22) 21.5671 -DE/DX = 0.0 ! ! D59 D(1,4,5,6) -83.0151 -DE/DX = 0.0 ! ! D60 D(1,4,5,7) 94.5896 -DE/DX = 0.0 ! ! D61 D(3,4,5,6) 14.06 -DE/DX = 0.0 ! ! D62 D(3,4,5,7) -168.3352 -DE/DX = 0.0 ! ! D63 D(15,4,5,6) 147.24 -DE/DX = 0.0 ! ! D64 D(15,4,5,7) -35.1552 -DE/DX = 0.0 ! ! D65 D(4,5,7,8) -175.9174 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) 1.801 -DE/DX = 0.0 ! ! D67 D(5,7,8,9) -178.6017 -DE/DX = 0.0 ! ! D68 D(5,7,8,13) -57.171 -DE/DX = 0.0 ! ! D69 D(5,7,8,14) 59.8686 -DE/DX = 0.0 ! ! D70 D(7,8,9,10) -60.9091 -DE/DX = 0.0 ! ! D71 D(7,8,9,11) 59.6307 -DE/DX = 0.0 ! ! D72 D(7,8,9,12) 179.4092 -DE/DX = 0.0 ! ! D73 D(13,8,9,10) 179.5052 -DE/DX = 0.0 ! ! D74 D(13,8,9,11) -59.9551 -DE/DX = 0.0 ! ! D75 D(13,8,9,12) 59.8234 -DE/DX = 0.0 ! ! D76 D(14,8,9,10) 58.6627 -DE/DX = 0.0 ! ! D77 D(14,8,9,11) 179.2024 -DE/DX = 0.0 ! ! D78 D(14,8,9,12) -61.019 -DE/DX = 0.0 ! ! D79 D(3,17,18,19) -177.7691 -DE/DX = 0.0 ! ! D80 D(3,17,18,27) 2.7463 -DE/DX = 0.0 ! ! D81 D(22,17,18,19) 0.238 -DE/DX = 0.0 ! ! D82 D(22,17,18,27) -179.2466 -DE/DX = 0.0 ! ! D83 D(3,17,22,21) 177.5007 -DE/DX = 0.0 ! ! D84 D(3,17,22,23) -2.3783 -DE/DX = 0.0 ! ! D85 D(18,17,22,21) -0.5567 -DE/DX = 0.0 ! ! D86 D(18,17,22,23) 179.5644 -DE/DX = 0.0 ! ! D87 D(17,18,19,20) 0.1442 -DE/DX = 0.0 ! ! D88 D(17,18,19,26) -179.7419 -DE/DX = 0.0 ! ! D89 D(27,18,19,20) 179.6285 -DE/DX = 0.0 ! ! D90 D(27,18,19,26) -0.2576 -DE/DX = 0.0 ! ! D91 D(18,19,20,21) -0.2131 -DE/DX = 0.0 ! ! D92 D(18,19,20,25) -179.9322 -DE/DX = 0.0 ! ! D93 D(26,19,20,21) 179.6726 -DE/DX = 0.0 ! ! D94 D(26,19,20,25) -0.0465 -DE/DX = 0.0 ! ! D95 D(19,20,21,22) -0.103 -DE/DX = 0.0 ! ! D96 D(19,20,21,24) -179.6095 -DE/DX = 0.0 ! ! D97 D(25,20,21,22) 179.616 -DE/DX = 0.0 ! ! D98 D(25,20,21,24) 0.1095 -DE/DX = 0.0 ! ! D99 D(20,21,22,17) 0.4934 -DE/DX = 0.0 ! ! D100 D(20,21,22,23) -179.6283 -DE/DX = 0.0 ! ! D101 D(24,21,22,17) -179.9981 -DE/DX = 0.0 ! ! D102 D(24,21,22,23) -0.1198 -DE/DX = 0.0 ! ! D103 D(1,28,29,30) -178.9682 -DE/DX = 0.0 ! ! D104 D(1,28,29,38) 1.1298 -DE/DX = 0.0 ! ! D105 D(33,28,29,30) 0.0273 -DE/DX = 0.0 ! ! D106 D(33,28,29,38) -179.8747 -DE/DX = 0.0 ! ! D107 D(1,28,33,32) 179.2571 -DE/DX = 0.0 ! ! D108 D(1,28,33,34) -1.5573 -DE/DX = 0.0 ! ! D109 D(29,28,33,32) 0.3321 -DE/DX = 0.0 ! ! D110 D(29,28,33,34) 179.5177 -DE/DX = 0.0 ! ! D111 D(28,29,30,31) -0.2456 -DE/DX = 0.0 ! ! D112 D(28,29,30,37) 179.6791 -DE/DX = 0.0 ! ! D113 D(38,29,30,31) 179.6566 -DE/DX = 0.0 ! ! D114 D(38,29,30,37) -0.4187 -DE/DX = 0.0 ! ! D115 D(29,30,31,32) 0.1033 -DE/DX = 0.0 ! ! D116 D(29,30,31,36) -179.8068 -DE/DX = 0.0 ! ! D117 D(37,30,31,32) -179.8209 -DE/DX = 0.0 ! ! D118 D(37,30,31,36) 0.269 -DE/DX = 0.0 ! ! D119 D(30,31,32,33) 0.2575 -DE/DX = 0.0 ! ! D120 D(30,31,32,35) -179.4323 -DE/DX = 0.0 ! ! D121 D(36,31,32,33) -179.8324 -DE/DX = 0.0 ! ! D122 D(36,31,32,35) 0.4777 -DE/DX = 0.0 ! ! D123 D(31,32,33,28) -0.4768 -DE/DX = 0.0 ! ! D124 D(31,32,33,34) -179.6706 -DE/DX = 0.0 ! ! D125 D(35,32,33,28) 179.2151 -DE/DX = 0.0 ! ! D126 D(35,32,33,34) 0.0213 -DE/DX = 0.0 ! ! D127 D(1,39,40,41) 178.4254 -DE/DX = 0.0 ! ! D128 D(1,39,40,49) -2.1476 -DE/DX = 0.0 ! ! D129 D(44,39,40,41) 0.1091 -DE/DX = 0.0 ! ! D130 D(44,39,40,49) 179.5361 -DE/DX = 0.0 ! ! D131 D(1,39,44,43) -178.5527 -DE/DX = 0.0 ! ! D132 D(1,39,44,45) 1.8633 -DE/DX = 0.0 ! ! D133 D(40,39,44,43) -0.1555 -DE/DX = 0.0 ! ! D134 D(40,39,44,45) -179.7396 -DE/DX = 0.0 ! ! D135 D(39,40,41,42) -0.0138 -DE/DX = 0.0 ! ! D136 D(39,40,41,48) 179.7462 -DE/DX = 0.0 ! ! D137 D(49,40,41,42) -179.4409 -DE/DX = 0.0 ! ! D138 D(49,40,41,48) 0.3191 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) -0.0394 -DE/DX = 0.0 ! ! D140 D(40,41,42,47) 179.8026 -DE/DX = 0.0 ! ! D141 D(48,41,42,43) -179.7979 -DE/DX = 0.0 ! ! D142 D(48,41,42,47) 0.0441 -DE/DX = 0.0 ! ! D143 D(41,42,43,44) -0.006 -DE/DX = 0.0 ! ! D144 D(41,42,43,46) 179.8206 -DE/DX = 0.0 ! ! D145 D(47,42,43,44) -179.8481 -DE/DX = 0.0 ! ! D146 D(47,42,43,46) -0.0215 -DE/DX = 0.0 ! ! D147 D(42,43,44,39) 0.1061 -DE/DX = 0.0 ! ! D148 D(42,43,44,45) 179.6952 -DE/DX = 0.0 ! ! D149 D(46,43,44,39) -179.7213 -DE/DX = 0.0 ! ! D150 D(46,43,44,45) -0.1322 -DE/DX = 0.0 ! ! D151 D(1,50,51,52) 178.0032 -DE/DX = 0.0 ! ! D152 D(1,50,51,60) -2.0389 -DE/DX = 0.0 ! ! D153 D(55,50,51,52) 0.3271 -DE/DX = 0.0 ! ! D154 D(55,50,51,60) -179.7149 -DE/DX = 0.0 ! ! D155 D(1,50,55,54) -179.956 -DE/DX = 0.0 ! ! D156 D(1,50,55,56) -0.7985 -DE/DX = 0.0 ! ! D157 D(51,50,55,54) -2.2781 -DE/DX = 0.0 ! ! D158 D(51,50,55,56) 176.8794 -DE/DX = 0.0 ! ! D159 D(50,51,52,53) 1.4846 -DE/DX = 0.0 ! ! D160 D(50,51,52,59) -179.0543 -DE/DX = 0.0 ! ! D161 D(60,51,52,53) -178.4737 -DE/DX = 0.0 ! ! D162 D(60,51,52,59) 0.9874 -DE/DX = 0.0 ! ! D163 D(51,52,53,54) -1.352 -DE/DX = 0.0 ! ! D164 D(51,52,53,58) 179.1933 -DE/DX = 0.0 ! ! D165 D(59,52,53,54) 179.191 -DE/DX = 0.0 ! ! D166 D(59,52,53,58) -0.2637 -DE/DX = 0.0 ! ! D167 D(52,53,54,55) -0.5967 -DE/DX = 0.0 ! ! D168 D(52,53,54,57) -179.4275 -DE/DX = 0.0 ! ! D169 D(58,53,54,55) 178.8583 -DE/DX = 0.0 ! ! D170 D(58,53,54,57) 0.0275 -DE/DX = 0.0 ! ! D171 D(53,54,55,50) 2.4345 -DE/DX = 0.0 ! ! D172 D(53,54,55,56) -176.7319 -DE/DX = 0.0 ! ! D173 D(57,54,55,50) -178.7274 -DE/DX = 0.0 ! ! D174 D(57,54,55,56) 2.1062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.424199 -0.493997 -0.160116 2 8 0 0.803434 -0.951680 -1.201830 3 6 0 1.758407 0.156920 -1.137229 4 6 0 1.104819 0.996331 -0.062105 5 6 0 0.771633 2.384311 -0.449594 6 8 0 0.748274 2.829633 -1.583954 7 8 0 0.427945 3.140305 0.634848 8 6 0 -0.003009 4.486850 0.346707 9 6 0 -0.302796 5.165536 1.670860 10 1 0 -1.102428 4.644004 2.207724 11 1 0 0.585498 5.185486 2.310753 12 1 0 -0.624731 6.198261 1.496566 13 1 0 0.788994 5.002686 -0.205437 14 1 0 -0.884710 4.445358 -0.301144 15 1 0 1.603408 0.955568 0.905699 16 1 0 1.728325 0.675447 -2.099201 17 6 0 3.157584 -0.343392 -0.864927 18 6 0 3.410360 -1.362705 0.062437 19 6 0 4.717097 -1.772122 0.326764 20 6 0 5.791276 -1.166852 -0.329616 21 6 0 5.548493 -0.151784 -1.255946 22 6 0 4.239793 0.252051 -1.524011 23 1 0 4.053657 1.039366 -2.251058 24 1 0 6.376643 0.321602 -1.777061 25 1 0 6.808999 -1.487667 -0.123462 26 1 0 4.897097 -2.567257 1.045887 27 1 0 2.580958 -1.843458 0.573327 28 6 0 -1.709917 0.655483 -0.809248 29 6 0 -1.797360 0.792828 -2.201980 30 6 0 -2.731000 1.660393 -2.766728 31 6 0 -3.590669 2.396269 -1.949519 32 6 0 -3.510113 2.261371 -0.562880 33 6 0 -2.571266 1.399044 0.008427 34 1 0 -2.524887 1.301285 1.088149 35 1 0 -4.181876 2.823650 0.080678 36 1 0 -4.320166 3.069879 -2.390948 37 1 0 -2.784643 1.761250 -3.847176 38 1 0 -1.135926 0.219725 -2.845535 39 6 0 -1.346699 -2.106176 -0.578260 40 6 0 -0.727281 -3.222820 -1.162950 41 6 0 -1.447758 -4.393390 -1.418440 42 6 0 -2.801657 -4.473515 -1.095194 43 6 0 -3.432730 -3.372875 -0.512285 44 6 0 -2.711135 -2.207059 -0.257841 45 1 0 -3.226298 -1.362608 0.191893 46 1 0 -4.488583 -3.419834 -0.257539 47 1 0 -3.361636 -5.383043 -1.297221 48 1 0 -0.945137 -5.242168 -1.875783 49 1 0 0.321687 -3.173291 -1.428277 50 6 0 -0.486673 -0.682824 1.693622 51 6 0 -0.532206 -1.955431 2.283552 52 6 0 -0.537111 -2.095956 3.673334 53 6 0 -0.527872 -0.968868 4.493315 54 6 0 -0.485003 0.302924 3.916939 55 6 0 -0.439103 0.446008 2.531144 56 1 0 -0.352304 1.439804 2.104469 57 1 0 -0.468073 1.187809 4.547658 58 1 0 -0.544910 -1.078475 5.574425 59 1 0 -0.557082 -3.090655 4.110483 60 1 0 -0.564717 -2.842145 1.661250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323059 0.1221165 0.0963038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.18487 -19.17393 -19.15743 -19.11398 -10.29345 Alpha occ. eigenvalues -- -10.23383 -10.23235 -10.20611 -10.20175 -10.20128 Alpha occ. eigenvalues -- -10.20020 -10.19894 -10.19834 -10.19825 -10.19763 Alpha occ. eigenvalues -- -10.19545 -10.19486 -10.19423 -10.19274 -10.18881 Alpha occ. eigenvalues -- -10.18626 -10.18505 -10.18436 -10.18402 -10.18375 Alpha occ. eigenvalues -- -10.18374 -10.18287 -10.18204 -10.18164 -10.18162 Alpha occ. eigenvalues -- -10.18159 -10.18094 -10.16804 -6.63450 -4.79866 Alpha occ. eigenvalues -- -4.79746 -4.79577 -1.07928 -1.03046 -0.99107 Alpha occ. eigenvalues -- -0.86319 -0.85648 -0.84741 -0.84341 -0.77821 Alpha occ. eigenvalues -- -0.77709 -0.76125 -0.75309 -0.75034 -0.74721 Alpha occ. eigenvalues -- -0.73678 -0.73607 -0.73505 -0.72181 -0.67208 Alpha occ. eigenvalues -- -0.64621 -0.61479 -0.61258 -0.60790 -0.60275 Alpha occ. eigenvalues -- -0.59888 -0.59507 -0.59086 -0.57333 -0.56509 Alpha occ. eigenvalues -- -0.54026 -0.52589 -0.51824 -0.50990 -0.50548 Alpha occ. eigenvalues -- -0.49218 -0.48072 -0.47158 -0.46308 -0.46125 Alpha occ. eigenvalues -- -0.45708 -0.45244 -0.45066 -0.44827 -0.44102 Alpha occ. eigenvalues -- -0.43617 -0.43396 -0.42874 -0.42733 -0.42371 Alpha occ. eigenvalues -- -0.41697 -0.41281 -0.41260 -0.40733 -0.40321 Alpha occ. eigenvalues -- -0.39323 -0.38716 -0.38044 -0.37705 -0.36839 Alpha occ. eigenvalues -- -0.36511 -0.35792 -0.35728 -0.35528 -0.35051 Alpha occ. eigenvalues -- -0.34992 -0.34770 -0.34006 -0.33731 -0.33587 Alpha occ. eigenvalues -- -0.33199 -0.31941 -0.31573 -0.29173 -0.28486 Alpha occ. eigenvalues -- -0.26662 -0.26194 -0.25930 -0.25610 -0.25201 Alpha occ. eigenvalues -- -0.24443 -0.24284 -0.23964 -0.23478 -0.21381 Alpha virt. eigenvalues -- -0.03438 -0.01666 -0.01144 -0.00717 -0.00148 Alpha virt. eigenvalues -- 0.00273 0.00499 0.01035 0.01902 0.07340 Alpha virt. eigenvalues -- 0.08258 0.09123 0.10100 0.10303 0.10702 Alpha virt. eigenvalues -- 0.11607 0.12118 0.12790 0.13124 0.13622 Alpha virt. eigenvalues -- 0.13982 0.14122 0.14714 0.14967 0.15276 Alpha virt. eigenvalues -- 0.15566 0.15767 0.15879 0.16251 0.16402 Alpha virt. eigenvalues -- 0.16938 0.17288 0.17521 0.17698 0.17902 Alpha virt. eigenvalues -- 0.18435 0.18781 0.19190 0.19718 0.19925 Alpha virt. eigenvalues -- 0.20219 0.20635 0.21303 0.21652 0.21947 Alpha virt. eigenvalues -- 0.23335 0.24142 0.25478 0.26342 0.28417 Alpha virt. eigenvalues -- 0.28509 0.29347 0.29810 0.30046 0.30342 Alpha virt. eigenvalues -- 0.30778 0.30951 0.31437 0.31764 0.32082 Alpha virt. eigenvalues -- 0.32746 0.33448 0.33550 0.34465 0.34798 Alpha virt. eigenvalues -- 0.35534 0.37360 0.38848 0.40343 0.42289 Alpha virt. eigenvalues -- 0.43159 0.45783 0.46634 0.48486 0.50336 Alpha virt. eigenvalues -- 0.50438 0.50980 0.51698 0.52591 0.52871 Alpha virt. eigenvalues -- 0.53152 0.53228 0.53666 0.54327 0.54451 Alpha virt. eigenvalues -- 0.54476 0.54955 0.55178 0.55603 0.55911 Alpha virt. eigenvalues -- 0.56097 0.56321 0.56503 0.56886 0.57238 Alpha virt. eigenvalues -- 0.57998 0.58185 0.58443 0.59059 0.59329 Alpha virt. eigenvalues -- 0.59375 0.60103 0.60222 0.60234 0.60517 Alpha virt. eigenvalues -- 0.60573 0.60879 0.60914 0.61056 0.61378 Alpha virt. eigenvalues -- 0.61529 0.61732 0.62063 0.62154 0.62395 Alpha virt. eigenvalues -- 0.62702 0.62846 0.63938 0.64497 0.65148 Alpha virt. eigenvalues -- 0.65429 0.65836 0.66361 0.66721 0.67472 Alpha virt. eigenvalues -- 0.68262 0.69195 0.70498 0.70932 0.71367 Alpha virt. eigenvalues -- 0.72701 0.73586 0.74695 0.76002 0.76262 Alpha virt. eigenvalues -- 0.76961 0.78224 0.78607 0.80170 0.81384 Alpha virt. eigenvalues -- 0.82322 0.82683 0.83057 0.83417 0.83638 Alpha virt. eigenvalues -- 0.83846 0.84221 0.84315 0.84546 0.84951 Alpha virt. eigenvalues -- 0.85104 0.85352 0.85906 0.86353 0.86871 Alpha virt. eigenvalues -- 0.87476 0.87685 0.88182 0.88540 0.89027 Alpha virt. eigenvalues -- 0.89895 0.90078 0.90180 0.90460 0.90975 Alpha virt. eigenvalues -- 0.91379 0.92408 0.92633 0.93078 0.93202 Alpha virt. eigenvalues -- 0.94068 0.94329 0.94733 0.94995 0.95498 Alpha virt. eigenvalues -- 0.95743 0.96572 0.96895 0.97779 0.98420 Alpha virt. eigenvalues -- 0.99721 1.00365 1.00746 1.01230 1.02721 Alpha virt. eigenvalues -- 1.03634 1.03975 1.04685 1.05593 1.05823 Alpha virt. eigenvalues -- 1.06237 1.06741 1.08492 1.08936 1.09442 Alpha virt. eigenvalues -- 1.10440 1.11687 1.12742 1.14141 1.14957 Alpha virt. eigenvalues -- 1.15400 1.16114 1.16346 1.17588 1.17748 Alpha virt. eigenvalues -- 1.18668 1.19186 1.19404 1.20649 1.21932 Alpha virt. eigenvalues -- 1.22811 1.23626 1.25160 1.26345 1.26896 Alpha virt. eigenvalues -- 1.27571 1.28693 1.29483 1.30889 1.32647 Alpha virt. eigenvalues -- 1.34012 1.35143 1.37062 1.38084 1.38645 Alpha virt. eigenvalues -- 1.39680 1.39987 1.41848 1.42305 1.43377 Alpha virt. eigenvalues -- 1.43538 1.44213 1.45329 1.45412 1.45908 Alpha virt. eigenvalues -- 1.46407 1.46602 1.47276 1.47709 1.48018 Alpha virt. eigenvalues -- 1.48472 1.49130 1.49471 1.49956 1.50204 Alpha virt. eigenvalues -- 1.50821 1.50998 1.51054 1.51957 1.52303 Alpha virt. eigenvalues -- 1.52377 1.54484 1.55285 1.56701 1.58353 Alpha virt. eigenvalues -- 1.60164 1.61296 1.62560 1.63901 1.67134 Alpha virt. eigenvalues -- 1.67928 1.70972 1.72151 1.76397 1.77156 Alpha virt. eigenvalues -- 1.77564 1.78406 1.79191 1.80335 1.81302 Alpha virt. eigenvalues -- 1.81787 1.83062 1.83548 1.84009 1.84890 Alpha virt. eigenvalues -- 1.85926 1.86955 1.87568 1.87795 1.89204 Alpha virt. eigenvalues -- 1.89786 1.90195 1.90578 1.90818 1.91038 Alpha virt. eigenvalues -- 1.92057 1.93538 1.95047 1.95774 1.98028 Alpha virt. eigenvalues -- 1.98053 1.98146 1.99076 1.99505 2.00254 Alpha virt. eigenvalues -- 2.00765 2.02014 2.03384 2.04459 2.05087 Alpha virt. eigenvalues -- 2.05702 2.07137 2.07746 2.08843 2.10263 Alpha virt. eigenvalues -- 2.11260 2.11476 2.13061 2.13585 2.14132 Alpha virt. eigenvalues -- 2.14291 2.14512 2.14832 2.14965 2.15387 Alpha virt. eigenvalues -- 2.15488 2.15879 2.16003 2.16584 2.17140 Alpha virt. eigenvalues -- 2.17309 2.17508 2.17709 2.18689 2.19463 Alpha virt. eigenvalues -- 2.19567 2.20180 2.22785 2.25335 2.28526 Alpha virt. eigenvalues -- 2.29012 2.29648 2.29933 2.30369 2.30522 Alpha virt. eigenvalues -- 2.31105 2.31692 2.31817 2.32034 2.32587 Alpha virt. eigenvalues -- 2.33350 2.34005 2.34452 2.35715 2.36847 Alpha virt. eigenvalues -- 2.39185 2.44833 2.48124 2.49886 2.52381 Alpha virt. eigenvalues -- 2.55440 2.56196 2.57292 2.58090 2.58600 Alpha virt. eigenvalues -- 2.59425 2.60330 2.60386 2.62469 2.63286 Alpha virt. eigenvalues -- 2.63833 2.64524 2.65506 2.65970 2.66246 Alpha virt. eigenvalues -- 2.66491 2.67932 2.68313 2.69768 2.70256 Alpha virt. eigenvalues -- 2.71376 2.71501 2.72643 2.73352 2.74950 Alpha virt. eigenvalues -- 2.75615 2.75903 2.76570 2.77264 2.78368 Alpha virt. eigenvalues -- 2.78734 2.79754 2.80216 2.80925 2.82166 Alpha virt. eigenvalues -- 2.83581 2.85716 2.93584 2.95820 3.00770 Alpha virt. eigenvalues -- 3.03244 3.04670 3.06666 3.08338 3.10311 Alpha virt. eigenvalues -- 3.19393 3.35074 3.38634 3.39416 3.41913 Alpha virt. eigenvalues -- 3.64786 4.06164 4.08548 4.09536 4.09809 Alpha virt. eigenvalues -- 4.10266 4.11693 4.12273 4.13149 4.13328 Alpha virt. eigenvalues -- 4.15535 4.18766 4.20098 4.23006 4.24074 Alpha virt. eigenvalues -- 4.26925 4.28603 4.33399 4.33490 4.34348 Alpha virt. eigenvalues -- 4.36746 4.38791 4.41276 4.42410 4.43180 Alpha virt. eigenvalues -- 4.49093 4.56341 4.59500 4.68423 4.69502 Alpha virt. eigenvalues -- 4.71404 4.72461 4.76179 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.967119 2 O -0.578482 3 C 0.057143 4 C -0.494549 5 C 0.668239 6 O -0.512129 7 O -0.483925 8 C -0.026447 9 C -0.462257 10 H 0.152849 11 H 0.159272 12 H 0.149663 13 H 0.155759 14 H 0.159699 15 H 0.170002 16 H 0.167748 17 C 0.163543 18 C -0.184257 19 C -0.130315 20 C -0.128569 21 C -0.131671 22 C -0.184691 23 H 0.136550 24 H 0.128572 25 H 0.126560 26 H 0.127199 27 H 0.140673 28 C -0.071943 29 C -0.145209 30 C -0.122181 31 C -0.128044 32 C -0.130600 33 C -0.176929 34 H 0.143627 35 H 0.132390 36 H 0.134025 37 H 0.138336 38 H 0.160837 39 C -0.144740 40 C -0.175320 41 C -0.122009 42 C -0.133326 43 C -0.123734 44 C -0.155450 45 H 0.137526 46 H 0.127148 47 H 0.128388 48 H 0.128131 49 H 0.159005 50 C -0.092035 51 C -0.168520 52 C -0.125422 53 C -0.125638 54 C -0.133014 55 C -0.187542 56 H 0.184485 57 H 0.137097 58 H 0.137215 59 H 0.137751 60 H 0.162397 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.967119 2 O -0.578482 3 C 0.224891 4 C -0.324547 5 C 0.668239 6 O -0.512129 7 O -0.483925 8 C 0.289010 9 C -0.000474 17 C 0.163543 18 C -0.043583 19 C -0.003116 20 C -0.002009 21 C -0.003099 22 C -0.048142 28 C -0.071943 29 C 0.015628 30 C 0.016155 31 C 0.005981 32 C 0.001790 33 C -0.033302 39 C -0.144740 40 C -0.016314 41 C 0.006122 42 C -0.004938 43 C 0.003414 44 C -0.017924 50 C -0.092035 51 C -0.006123 52 C 0.012328 53 C 0.011576 54 C 0.004083 55 C -0.003057 Electronic spatial extent (au): = 13358.0143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7477 Y= 0.1403 Z= 2.7488 Tot= 3.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -186.6546 YY= -184.4379 ZZ= -188.8066 XY= -5.5163 XZ= 0.6484 YZ= 0.8359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0216 YY= 2.1951 ZZ= -2.1735 XY= -5.5163 XZ= 0.6484 YZ= 0.8359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.2121 YYY= 32.0302 ZZZ= 34.2240 XYY= -30.4838 XXY= 18.4887 XXZ= -19.9632 XZZ= -11.3317 YZZ= 5.6995 YYZ= 20.9193 XYZ= -3.5954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7130.3264 YYYY= -6262.9369 ZZZZ= -3494.1269 XXXY= -71.4913 XXXZ= -47.3959 YYYX= 25.2725 YYYZ= 124.8376 ZZZX= 6.1217 ZZZY= -82.9475 XXYY= -2264.6524 XXZZ= -1936.0085 YYZZ= -1744.2000 XXYZ= -92.4774 YYXZ= 69.0650 ZZXY= -31.8248 N-N= 3.618702939585D+03 E-N=-1.117674335694D+04 KE= 1.674127517205D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C29H27O3P1\BESSELMAN\23-Jan- 2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C29H27O3P Wittig lab trans-oxaphosphetane\\0,1\P,-0.1193464396,0.3611086804,0.29409960 78\O,0.1858390501,0.3480373362,1.939826136\C,1.6393171968,0.1931026742 ,2.0322273563\C,1.9985787515,0.262198085,0.564631553\C,2.730441791,-0. 9068103329,0.0303587784\O,2.8542216905,-1.9898908083,0.5755612018\O,3. 2350757048,-0.6581369935,-1.2142970563\C,3.8883223236,-1.7721578416,-1 .8578471948\C,4.4048557029,-1.28757115,-3.2003210401\H,3.5828019292,-0 .9422417805,-3.8364073733\H,5.1121053346,-0.4614451036,-3.0728762567\H ,4.9192215476,-2.1040969164,-3.7192186884\H,4.6986472071,-2.1288023723 ,-1.2141103197\H,3.1683545712,-2.5898244017,-1.966918816\H,2.457707760 2,1.2012577804,0.2576065097\H,1.8406124712,-0.805412096,2.429233711\C, 2.2430261159,1.239671157,2.9390823314\C,1.816718715,2.5740321141,2.913 7650125\C,2.4245276434,3.5277017889,3.7299363259\C,3.4697204709,3.1627 337905,4.5816499753\C,3.8996984915,1.8355396636,4.6143240781\C,3.28589 05088,0.8813150491,3.8017145277\H,3.6194210379,-0.1534902755,3.8340484 79\H,4.7079588466,1.5394543744,5.2780535455\H,3.9417198393,3.906739620 2,5.21793184\H,2.0799116525,4.5583572194,3.7022391847\H,1.0005550266,2 .8660469159,2.2590569722\C,-0.2349087464,-1.2648995208,-0.5652551695\C ,-0.421456478,-2.3986622779,0.2384830061\C,-0.496695361,-3.6657217489, -0.3378772495\C,-0.3919275227,-3.8155409919,-1.7216958722\C,-0.2091445 957,-2.6904147865,-2.5267651583\C,-0.1255499824,-1.419203064,-1.953645 9503\H,0.0112970025,-0.5537714085,-2.5938093698\H,-0.1357902188,-2.796 9702615,-3.6060491254\H,-0.4538598841,-4.8033844365,-2.1701438988\H,-0 .6361968799,-4.5363497889,0.2969162508\H,-0.5095627917,-2.2905419317,1 .3158184141\C,-1.9781502258,0.5404663995,0.6651130824\C,-2.4821940894, 0.9669386909,1.9046685956\C,-3.8574130051,1.1116324709,2.1106593617\C, -4.7580042284,0.8337958243,1.0831899875\C,-4.2736736347,0.409816063,-0 .1558047902\C,-2.9013668476,0.267371389,-0.358420254\H,-2.5498426267,- 0.0688607859,-1.3300830389\H,-4.9642060784,0.1867425252,-0.9653294403\ H,-5.827235323,0.9435694222,1.2454472264\H,-4.2216494694,1.4394255359, 3.0812774125\H,-1.7960743762,1.1780110484,2.7157623943\C,0.0062868191, 1.7996043838,-0.8852436361\C,-0.8581997365,2.8991142195,-0.7696618982\ C,-0.7355225013,3.9943204457,-1.6279973002\C,0.230545465,3.9945507569, -2.6327326658\C,1.0949046988,2.9043426319,-2.758556844\C,1.0018622753, 1.827603468,-1.8782256083\H,1.716429122,1.0151216333,-1.958742101\H,1. 8576213911,2.8989189649,-3.5327330271\H,0.3170196365,4.8412122083,-3.3 085938727\H,-1.404841925,4.8425588354,-1.5121151719\H,-1.6311703949,2. 9052818363,-0.0100196258\\Version=ES64L-G16RevC.01\State=1-A\HF=-1688. 3449633\RMSD=4.964e-09\RMSF=2.052e-06\Dipole=-0.2361692,0.4816029,-1.1 651758\Quadrupole=-2.891318,1.2178051,1.6735129,-0.0758587,-1.5802991, 3.354354\PG=C01 [X(C29H27O3P1)]\\@ The archive entry for this job was punched. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 9 hours 42 minutes 39.8 seconds. Elapsed time: 0 days 9 hours 44 minutes 36.6 seconds. File lengths (MBytes): RWF= 195 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 23 17:34:20 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" ----------------------------------------- C29H27O3P Wittig lab trans-oxaphosphetane ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,-0.1193464396,0.3611086804,0.2940996078 O,0,0.1858390501,0.3480373362,1.939826136 C,0,1.6393171968,0.1931026742,2.0322273563 C,0,1.9985787515,0.262198085,0.564631553 C,0,2.730441791,-0.9068103329,0.0303587784 O,0,2.8542216905,-1.9898908083,0.5755612018 O,0,3.2350757048,-0.6581369935,-1.2142970563 C,0,3.8883223236,-1.7721578416,-1.8578471948 C,0,4.4048557029,-1.28757115,-3.2003210401 H,0,3.5828019292,-0.9422417805,-3.8364073733 H,0,5.1121053346,-0.4614451036,-3.0728762567 H,0,4.9192215476,-2.1040969164,-3.7192186884 H,0,4.6986472071,-2.1288023723,-1.2141103197 H,0,3.1683545712,-2.5898244017,-1.966918816 H,0,2.4577077602,1.2012577804,0.2576065097 H,0,1.8406124712,-0.805412096,2.429233711 C,0,2.2430261159,1.239671157,2.9390823314 C,0,1.816718715,2.5740321141,2.9137650125 C,0,2.4245276434,3.5277017889,3.7299363259 C,0,3.4697204709,3.1627337905,4.5816499753 C,0,3.8996984915,1.8355396636,4.6143240781 C,0,3.2858905088,0.8813150491,3.8017145277 H,0,3.6194210379,-0.1534902755,3.834048479 H,0,4.7079588466,1.5394543744,5.2780535455 H,0,3.9417198393,3.9067396202,5.21793184 H,0,2.0799116525,4.5583572194,3.7022391847 H,0,1.0005550266,2.8660469159,2.2590569722 C,0,-0.2349087464,-1.2648995208,-0.5652551695 C,0,-0.421456478,-2.3986622779,0.2384830061 C,0,-0.496695361,-3.6657217489,-0.3378772495 C,0,-0.3919275227,-3.8155409919,-1.7216958722 C,0,-0.2091445957,-2.6904147865,-2.5267651583 C,0,-0.1255499824,-1.419203064,-1.9536459503 H,0,0.0112970025,-0.5537714085,-2.5938093698 H,0,-0.1357902188,-2.7969702615,-3.6060491254 H,0,-0.4538598841,-4.8033844365,-2.1701438988 H,0,-0.6361968799,-4.5363497889,0.2969162508 H,0,-0.5095627917,-2.2905419317,1.3158184141 C,0,-1.9781502258,0.5404663995,0.6651130824 C,0,-2.4821940894,0.9669386909,1.9046685956 C,0,-3.8574130051,1.1116324709,2.1106593617 C,0,-4.7580042284,0.8337958243,1.0831899875 C,0,-4.2736736347,0.409816063,-0.1558047902 C,0,-2.9013668476,0.267371389,-0.358420254 H,0,-2.5498426267,-0.0688607859,-1.3300830389 H,0,-4.9642060784,0.1867425252,-0.9653294403 H,0,-5.827235323,0.9435694222,1.2454472264 H,0,-4.2216494694,1.4394255359,3.0812774125 H,0,-1.7960743762,1.1780110484,2.7157623943 C,0,0.0062868191,1.7996043838,-0.8852436361 C,0,-0.8581997365,2.8991142195,-0.7696618982 C,0,-0.7355225013,3.9943204457,-1.6279973002 C,0,0.230545465,3.9945507569,-2.6327326658 C,0,1.0949046988,2.9043426319,-2.758556844 C,0,1.0018622753,1.827603468,-1.8782256083 H,0,1.716429122,1.0151216333,-1.958742101 H,0,1.8576213911,2.8989189649,-3.5327330271 H,0,0.3170196365,4.8412122083,-3.3085938727 H,0,-1.404841925,4.8425588354,-1.5121151719 H,0,-1.6311703949,2.9052818363,-0.0100196258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6738 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.1374 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.8428 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.9039 calculate D2E/DX2 analytically ! ! R5 R(1,50) 1.8644 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4646 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5125 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0932 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.5107 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4791 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.2189 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3659 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4429 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.5178 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.095 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0957 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.401 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.4 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3947 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.0863 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3968 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0871 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3955 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0868 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3956 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.087 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0877 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.4022 calculate D2E/DX2 analytically ! ! R33 R(28,33) 1.4012 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.394 calculate D2E/DX2 analytically ! ! R35 R(29,38) 1.0863 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.3958 calculate D2E/DX2 analytically ! ! R37 R(30,37) 1.0865 calculate D2E/DX2 analytically ! ! R38 R(31,32) 1.3955 calculate D2E/DX2 analytically ! ! R39 R(31,36) 1.0866 calculate D2E/DX2 analytically ! ! R40 R(32,33) 1.3969 calculate D2E/DX2 analytically ! ! R41 R(32,35) 1.087 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.0851 calculate D2E/DX2 analytically ! ! R43 R(39,40) 1.4044 calculate D2E/DX2 analytically ! ! R44 R(39,44) 1.4052 calculate D2E/DX2 analytically ! ! R45 R(40,41) 1.3981 calculate D2E/DX2 analytically ! ! R46 R(40,49) 1.0831 calculate D2E/DX2 analytically ! ! R47 R(41,42) 1.3943 calculate D2E/DX2 analytically ! ! R48 R(41,48) 1.0873 calculate D2E/DX2 analytically ! ! R49 R(42,43) 1.3962 calculate D2E/DX2 analytically ! ! R50 R(42,47) 1.087 calculate D2E/DX2 analytically ! ! R51 R(43,44) 1.3945 calculate D2E/DX2 analytically ! ! R52 R(43,46) 1.0872 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.0866 calculate D2E/DX2 analytically ! ! R54 R(50,51) 1.4034 calculate D2E/DX2 analytically ! ! R55 R(50,55) 1.4064 calculate D2E/DX2 analytically ! ! R56 R(51,52) 1.3969 calculate D2E/DX2 analytically ! ! R57 R(51,60) 1.0838 calculate D2E/DX2 analytically ! ! R58 R(52,53) 1.3938 calculate D2E/DX2 analytically ! ! R59 R(52,59) 1.0867 calculate D2E/DX2 analytically ! ! R60 R(53,54) 1.397 calculate D2E/DX2 analytically ! ! R61 R(53,58) 1.0868 calculate D2E/DX2 analytically ! ! R62 R(54,55) 1.3939 calculate D2E/DX2 analytically ! ! R63 R(54,57) 1.0868 calculate D2E/DX2 analytically ! ! R64 R(55,56) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 72.2136 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 117.5844 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 89.2635 calculate D2E/DX2 analytically ! ! A4 A(2,1,50) 128.0016 calculate D2E/DX2 analytically ! ! A5 A(4,1,28) 94.6076 calculate D2E/DX2 analytically ! ! A6 A(4,1,39) 161.2776 calculate D2E/DX2 analytically ! ! A7 A(4,1,50) 92.8084 calculate D2E/DX2 analytically ! ! A8 A(28,1,39) 96.4752 calculate D2E/DX2 analytically ! ! A9 A(28,1,50) 112.9576 calculate D2E/DX2 analytically ! ! A10 A(39,1,50) 96.6827 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 104.1106 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 99.7687 calculate D2E/DX2 analytically ! ! A13 A(2,3,16) 107.5931 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 111.1721 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 110.509 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 117.1229 calculate D2E/DX2 analytically ! ! A17 A(16,3,17) 109.9486 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 83.6596 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 118.7608 calculate D2E/DX2 analytically ! ! A20 A(1,4,15) 110.0007 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 115.5895 calculate D2E/DX2 analytically ! ! A22 A(3,4,15) 114.3888 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 111.7733 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 126.2275 calculate D2E/DX2 analytically ! ! A25 A(4,5,7) 111.597 calculate D2E/DX2 analytically ! ! A26 A(6,5,7) 122.1312 calculate D2E/DX2 analytically ! ! A27 A(5,7,8) 115.6662 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 107.5812 calculate D2E/DX2 analytically ! ! A29 A(7,8,13) 108.9295 calculate D2E/DX2 analytically ! ! A30 A(7,8,14) 108.8631 calculate D2E/DX2 analytically ! ! A31 A(9,8,13) 111.8536 calculate D2E/DX2 analytically ! ! A32 A(9,8,14) 111.9676 calculate D2E/DX2 analytically ! ! A33 A(13,8,14) 107.5803 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 111.0325 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 110.9615 calculate D2E/DX2 analytically ! ! A36 A(8,9,12) 109.9195 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 108.3308 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 108.1957 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 108.3096 calculate D2E/DX2 analytically ! ! A40 A(3,17,18) 121.8276 calculate D2E/DX2 analytically ! ! A41 A(3,17,22) 119.3551 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 118.7878 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 120.5359 calculate D2E/DX2 analytically ! ! A44 A(17,18,27) 119.7047 calculate D2E/DX2 analytically ! ! A45 A(19,18,27) 119.7574 calculate D2E/DX2 analytically ! ! A46 A(18,19,20) 120.2836 calculate D2E/DX2 analytically ! ! A47 A(18,19,26) 119.6854 calculate D2E/DX2 analytically ! ! A48 A(20,19,26) 120.0309 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 119.5602 calculate D2E/DX2 analytically ! ! A50 A(19,20,25) 120.2044 calculate D2E/DX2 analytically ! ! A51 A(21,20,25) 120.2348 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 120.075 calculate D2E/DX2 analytically ! ! A53 A(20,21,24) 120.1642 calculate D2E/DX2 analytically ! ! A54 A(22,21,24) 119.759 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 120.7551 calculate D2E/DX2 analytically ! ! A56 A(17,22,23) 119.356 calculate D2E/DX2 analytically ! ! A57 A(21,22,23) 119.8888 calculate D2E/DX2 analytically ! ! A58 A(1,28,29) 117.0319 calculate D2E/DX2 analytically ! ! A59 A(1,28,33) 123.6659 calculate D2E/DX2 analytically ! ! A60 A(29,28,33) 119.2939 calculate D2E/DX2 analytically ! ! A61 A(28,29,30) 120.3383 calculate D2E/DX2 analytically ! ! A62 A(28,29,38) 119.9182 calculate D2E/DX2 analytically ! ! A63 A(30,29,38) 119.7434 calculate D2E/DX2 analytically ! ! A64 A(29,30,31) 120.225 calculate D2E/DX2 analytically ! ! A65 A(29,30,37) 119.5852 calculate D2E/DX2 analytically ! ! A66 A(31,30,37) 120.1898 calculate D2E/DX2 analytically ! ! A67 A(30,31,32) 119.6845 calculate D2E/DX2 analytically ! ! A68 A(30,31,36) 120.1613 calculate D2E/DX2 analytically ! ! A69 A(32,31,36) 120.1542 calculate D2E/DX2 analytically ! ! A70 A(31,32,33) 120.3206 calculate D2E/DX2 analytically ! ! A71 A(31,32,35) 120.1724 calculate D2E/DX2 analytically ! ! A72 A(33,32,35) 119.5062 calculate D2E/DX2 analytically ! ! A73 A(28,33,32) 120.136 calculate D2E/DX2 analytically ! ! A74 A(28,33,34) 120.4349 calculate D2E/DX2 analytically ! ! A75 A(32,33,34) 119.4241 calculate D2E/DX2 analytically ! ! A76 A(1,39,40) 123.4344 calculate D2E/DX2 analytically ! ! A77 A(1,39,44) 118.7629 calculate D2E/DX2 analytically ! ! A78 A(40,39,44) 117.7818 calculate D2E/DX2 analytically ! ! A79 A(39,40,41) 120.9639 calculate D2E/DX2 analytically ! ! A80 A(39,40,49) 119.5219 calculate D2E/DX2 analytically ! ! A81 A(41,40,49) 119.5117 calculate D2E/DX2 analytically ! ! A82 A(40,41,42) 120.409 calculate D2E/DX2 analytically ! ! A83 A(40,41,48) 119.4884 calculate D2E/DX2 analytically ! ! A84 A(42,41,48) 120.1021 calculate D2E/DX2 analytically ! ! A85 A(41,42,43) 119.3663 calculate D2E/DX2 analytically ! ! A86 A(41,42,47) 120.3467 calculate D2E/DX2 analytically ! ! A87 A(43,42,47) 120.2868 calculate D2E/DX2 analytically ! ! A88 A(42,43,44) 120.0877 calculate D2E/DX2 analytically ! ! A89 A(42,43,46) 120.1818 calculate D2E/DX2 analytically ! ! A90 A(44,43,46) 119.7303 calculate D2E/DX2 analytically ! ! A91 A(39,44,43) 121.391 calculate D2E/DX2 analytically ! ! A92 A(39,44,45) 119.9294 calculate D2E/DX2 analytically ! ! A93 A(43,44,45) 118.6784 calculate D2E/DX2 analytically ! ! A94 A(1,50,51) 120.7222 calculate D2E/DX2 analytically ! ! A95 A(1,50,55) 120.6427 calculate D2E/DX2 analytically ! ! A96 A(51,50,55) 118.5937 calculate D2E/DX2 analytically ! ! A97 A(50,51,52) 120.6338 calculate D2E/DX2 analytically ! ! A98 A(50,51,60) 120.1001 calculate D2E/DX2 analytically ! ! A99 A(52,51,60) 119.2661 calculate D2E/DX2 analytically ! ! A100 A(51,52,53) 120.2605 calculate D2E/DX2 analytically ! ! A101 A(51,52,59) 119.4967 calculate D2E/DX2 analytically ! ! A102 A(53,52,59) 120.2405 calculate D2E/DX2 analytically ! ! A103 A(52,53,54) 119.5806 calculate D2E/DX2 analytically ! ! A104 A(52,53,58) 120.236 calculate D2E/DX2 analytically ! ! A105 A(54,53,58) 120.1812 calculate D2E/DX2 analytically ! ! A106 A(53,54,55) 120.3082 calculate D2E/DX2 analytically ! ! A107 A(53,54,57) 120.1518 calculate D2E/DX2 analytically ! ! A108 A(55,54,57) 119.5298 calculate D2E/DX2 analytically ! ! A109 A(50,55,54) 120.5661 calculate D2E/DX2 analytically ! ! A110 A(50,55,56) 120.2447 calculate D2E/DX2 analytically ! ! A111 A(54,55,56) 119.1839 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -3.5071 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,3) 82.3401 calculate D2E/DX2 analytically ! ! D3 D(39,1,2,3) 179.2628 calculate D2E/DX2 analytically ! ! D4 D(50,1,2,3) -82.8254 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 3.3137 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 119.0829 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -110.3702 calculate D2E/DX2 analytically ! ! D8 D(28,1,4,3) -114.2039 calculate D2E/DX2 analytically ! ! D9 D(28,1,4,5) 1.5653 calculate D2E/DX2 analytically ! ! D10 D(28,1,4,15) 132.1122 calculate D2E/DX2 analytically ! ! D11 D(39,1,4,3) 11.9719 calculate D2E/DX2 analytically ! ! D12 D(39,1,4,5) 127.7412 calculate D2E/DX2 analytically ! ! D13 D(39,1,4,15) -101.7119 calculate D2E/DX2 analytically ! ! D14 D(50,1,4,3) 132.4841 calculate D2E/DX2 analytically ! ! D15 D(50,1,4,5) -111.7467 calculate D2E/DX2 analytically ! ! D16 D(50,1,4,15) 18.8002 calculate D2E/DX2 analytically ! ! D17 D(2,1,28,29) 16.732 calculate D2E/DX2 analytically ! ! D18 D(2,1,28,33) -162.2155 calculate D2E/DX2 analytically ! ! D19 D(4,1,28,29) 89.0546 calculate D2E/DX2 analytically ! ! D20 D(4,1,28,33) -89.8929 calculate D2E/DX2 analytically ! ! D21 D(39,1,28,29) -75.83 calculate D2E/DX2 analytically ! ! D22 D(39,1,28,33) 105.2225 calculate D2E/DX2 analytically ! ! D23 D(50,1,28,29) -175.9243 calculate D2E/DX2 analytically ! ! D24 D(50,1,28,33) 5.1282 calculate D2E/DX2 analytically ! ! D25 D(2,1,39,40) 18.1587 calculate D2E/DX2 analytically ! ! D26 D(2,1,39,44) -163.5406 calculate D2E/DX2 analytically ! ! D27 D(4,1,39,40) 9.9165 calculate D2E/DX2 analytically ! ! D28 D(4,1,39,44) -171.7828 calculate D2E/DX2 analytically ! ! D29 D(28,1,39,40) 135.8435 calculate D2E/DX2 analytically ! ! D30 D(28,1,39,44) -45.8559 calculate D2E/DX2 analytically ! ! D31 D(50,1,39,40) -110.0436 calculate D2E/DX2 analytically ! ! D32 D(50,1,39,44) 68.2571 calculate D2E/DX2 analytically ! ! D33 D(2,1,50,51) -65.8556 calculate D2E/DX2 analytically ! ! D34 D(2,1,50,55) 111.7727 calculate D2E/DX2 analytically ! ! D35 D(4,1,50,51) -135.381 calculate D2E/DX2 analytically ! ! D36 D(4,1,50,55) 42.2473 calculate D2E/DX2 analytically ! ! D37 D(28,1,50,51) 128.4117 calculate D2E/DX2 analytically ! ! D38 D(28,1,50,55) -53.9601 calculate D2E/DX2 analytically ! ! D39 D(39,1,50,51) 28.4527 calculate D2E/DX2 analytically ! ! D40 D(39,1,50,55) -153.919 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,4) 4.7912 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,16) -110.5206 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,17) 129.0393 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,1) -3.6595 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) -122.5772 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,15) 105.4562 calculate D2E/DX2 analytically ! ! D47 D(16,3,4,1) 109.4107 calculate D2E/DX2 analytically ! ! D48 D(16,3,4,5) -9.507 calculate D2E/DX2 analytically ! ! D49 D(16,3,4,15) -141.4736 calculate D2E/DX2 analytically ! ! D50 D(17,3,4,1) -123.6565 calculate D2E/DX2 analytically ! ! D51 D(17,3,4,5) 117.4258 calculate D2E/DX2 analytically ! ! D52 D(17,3,4,15) -14.5408 calculate D2E/DX2 analytically ! ! D53 D(2,3,17,18) -41.398 calculate D2E/DX2 analytically ! ! D54 D(2,3,17,22) 140.6059 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,18) 72.3571 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,22) -105.639 calculate D2E/DX2 analytically ! ! D57 D(16,3,17,18) -160.4368 calculate D2E/DX2 analytically ! ! D58 D(16,3,17,22) 21.5671 calculate D2E/DX2 analytically ! ! D59 D(1,4,5,6) -83.0151 calculate D2E/DX2 analytically ! ! D60 D(1,4,5,7) 94.5896 calculate D2E/DX2 analytically ! ! D61 D(3,4,5,6) 14.06 calculate D2E/DX2 analytically ! ! D62 D(3,4,5,7) -168.3352 calculate D2E/DX2 analytically ! ! D63 D(15,4,5,6) 147.24 calculate D2E/DX2 analytically ! ! D64 D(15,4,5,7) -35.1552 calculate D2E/DX2 analytically ! ! D65 D(4,5,7,8) -175.9174 calculate D2E/DX2 analytically ! ! D66 D(6,5,7,8) 1.801 calculate D2E/DX2 analytically ! ! D67 D(5,7,8,9) -178.6017 calculate D2E/DX2 analytically ! ! D68 D(5,7,8,13) -57.171 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,14) 59.8686 calculate D2E/DX2 analytically ! ! D70 D(7,8,9,10) -60.9091 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,11) 59.6307 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,12) 179.4092 calculate D2E/DX2 analytically ! ! D73 D(13,8,9,10) 179.5052 calculate D2E/DX2 analytically ! ! D74 D(13,8,9,11) -59.9551 calculate D2E/DX2 analytically ! ! D75 D(13,8,9,12) 59.8234 calculate D2E/DX2 analytically ! ! D76 D(14,8,9,10) 58.6627 calculate D2E/DX2 analytically ! ! D77 D(14,8,9,11) 179.2024 calculate D2E/DX2 analytically ! ! D78 D(14,8,9,12) -61.019 calculate D2E/DX2 analytically ! ! D79 D(3,17,18,19) -177.7691 calculate D2E/DX2 analytically ! ! D80 D(3,17,18,27) 2.7463 calculate D2E/DX2 analytically ! ! D81 D(22,17,18,19) 0.238 calculate D2E/DX2 analytically ! ! D82 D(22,17,18,27) -179.2466 calculate D2E/DX2 analytically ! ! D83 D(3,17,22,21) 177.5007 calculate D2E/DX2 analytically ! ! D84 D(3,17,22,23) -2.3783 calculate D2E/DX2 analytically ! ! D85 D(18,17,22,21) -0.5567 calculate D2E/DX2 analytically ! ! D86 D(18,17,22,23) 179.5644 calculate D2E/DX2 analytically ! ! D87 D(17,18,19,20) 0.1442 calculate D2E/DX2 analytically ! ! D88 D(17,18,19,26) -179.7419 calculate D2E/DX2 analytically ! ! D89 D(27,18,19,20) 179.6285 calculate D2E/DX2 analytically ! ! D90 D(27,18,19,26) -0.2576 calculate D2E/DX2 analytically ! ! D91 D(18,19,20,21) -0.2131 calculate D2E/DX2 analytically ! ! D92 D(18,19,20,25) -179.9322 calculate D2E/DX2 analytically ! ! D93 D(26,19,20,21) 179.6726 calculate D2E/DX2 analytically ! ! D94 D(26,19,20,25) -0.0465 calculate D2E/DX2 analytically ! ! D95 D(19,20,21,22) -0.103 calculate D2E/DX2 analytically ! ! D96 D(19,20,21,24) -179.6095 calculate D2E/DX2 analytically ! ! D97 D(25,20,21,22) 179.616 calculate D2E/DX2 analytically ! ! D98 D(25,20,21,24) 0.1095 calculate D2E/DX2 analytically ! ! D99 D(20,21,22,17) 0.4934 calculate D2E/DX2 analytically ! ! D100 D(20,21,22,23) -179.6283 calculate D2E/DX2 analytically ! ! D101 D(24,21,22,17) -179.9981 calculate D2E/DX2 analytically ! ! D102 D(24,21,22,23) -0.1198 calculate D2E/DX2 analytically ! ! D103 D(1,28,29,30) -178.9682 calculate D2E/DX2 analytically ! ! D104 D(1,28,29,38) 1.1298 calculate D2E/DX2 analytically ! ! D105 D(33,28,29,30) 0.0273 calculate D2E/DX2 analytically ! ! D106 D(33,28,29,38) -179.8747 calculate D2E/DX2 analytically ! ! D107 D(1,28,33,32) 179.2571 calculate D2E/DX2 analytically ! ! D108 D(1,28,33,34) -1.5573 calculate D2E/DX2 analytically ! ! D109 D(29,28,33,32) 0.3321 calculate D2E/DX2 analytically ! ! D110 D(29,28,33,34) 179.5177 calculate D2E/DX2 analytically ! ! D111 D(28,29,30,31) -0.2456 calculate D2E/DX2 analytically ! ! D112 D(28,29,30,37) 179.6791 calculate D2E/DX2 analytically ! ! D113 D(38,29,30,31) 179.6566 calculate D2E/DX2 analytically ! ! D114 D(38,29,30,37) -0.4187 calculate D2E/DX2 analytically ! ! D115 D(29,30,31,32) 0.1033 calculate D2E/DX2 analytically ! ! D116 D(29,30,31,36) -179.8068 calculate D2E/DX2 analytically ! ! D117 D(37,30,31,32) -179.8209 calculate D2E/DX2 analytically ! ! D118 D(37,30,31,36) 0.269 calculate D2E/DX2 analytically ! ! D119 D(30,31,32,33) 0.2575 calculate D2E/DX2 analytically ! ! D120 D(30,31,32,35) -179.4323 calculate D2E/DX2 analytically ! ! D121 D(36,31,32,33) -179.8324 calculate D2E/DX2 analytically ! ! D122 D(36,31,32,35) 0.4777 calculate D2E/DX2 analytically ! ! D123 D(31,32,33,28) -0.4768 calculate D2E/DX2 analytically ! ! D124 D(31,32,33,34) -179.6706 calculate D2E/DX2 analytically ! ! D125 D(35,32,33,28) 179.2151 calculate D2E/DX2 analytically ! ! D126 D(35,32,33,34) 0.0213 calculate D2E/DX2 analytically ! ! D127 D(1,39,40,41) 178.4254 calculate D2E/DX2 analytically ! ! D128 D(1,39,40,49) -2.1476 calculate D2E/DX2 analytically ! ! D129 D(44,39,40,41) 0.1091 calculate D2E/DX2 analytically ! ! D130 D(44,39,40,49) 179.5361 calculate D2E/DX2 analytically ! ! D131 D(1,39,44,43) -178.5527 calculate D2E/DX2 analytically ! ! D132 D(1,39,44,45) 1.8633 calculate D2E/DX2 analytically ! ! D133 D(40,39,44,43) -0.1555 calculate D2E/DX2 analytically ! ! D134 D(40,39,44,45) -179.7396 calculate D2E/DX2 analytically ! ! D135 D(39,40,41,42) -0.0138 calculate D2E/DX2 analytically ! ! D136 D(39,40,41,48) 179.7462 calculate D2E/DX2 analytically ! ! D137 D(49,40,41,42) -179.4409 calculate D2E/DX2 analytically ! ! D138 D(49,40,41,48) 0.3191 calculate D2E/DX2 analytically ! ! D139 D(40,41,42,43) -0.0394 calculate D2E/DX2 analytically ! ! D140 D(40,41,42,47) 179.8026 calculate D2E/DX2 analytically ! ! D141 D(48,41,42,43) -179.7979 calculate D2E/DX2 analytically ! ! D142 D(48,41,42,47) 0.0441 calculate D2E/DX2 analytically ! ! D143 D(41,42,43,44) -0.006 calculate D2E/DX2 analytically ! ! D144 D(41,42,43,46) 179.8206 calculate D2E/DX2 analytically ! ! D145 D(47,42,43,44) -179.8481 calculate D2E/DX2 analytically ! ! D146 D(47,42,43,46) -0.0215 calculate D2E/DX2 analytically ! ! D147 D(42,43,44,39) 0.1061 calculate D2E/DX2 analytically ! ! D148 D(42,43,44,45) 179.6952 calculate D2E/DX2 analytically ! ! D149 D(46,43,44,39) -179.7213 calculate D2E/DX2 analytically ! ! D150 D(46,43,44,45) -0.1322 calculate D2E/DX2 analytically ! ! D151 D(1,50,51,52) 178.0032 calculate D2E/DX2 analytically ! ! D152 D(1,50,51,60) -2.0389 calculate D2E/DX2 analytically ! ! D153 D(55,50,51,52) 0.3271 calculate D2E/DX2 analytically ! ! D154 D(55,50,51,60) -179.7149 calculate D2E/DX2 analytically ! ! D155 D(1,50,55,54) -179.956 calculate D2E/DX2 analytically ! ! D156 D(1,50,55,56) -0.7985 calculate D2E/DX2 analytically ! ! D157 D(51,50,55,54) -2.2781 calculate D2E/DX2 analytically ! ! D158 D(51,50,55,56) 176.8794 calculate D2E/DX2 analytically ! ! D159 D(50,51,52,53) 1.4846 calculate D2E/DX2 analytically ! ! D160 D(50,51,52,59) -179.0543 calculate D2E/DX2 analytically ! ! D161 D(60,51,52,53) -178.4737 calculate D2E/DX2 analytically ! ! D162 D(60,51,52,59) 0.9874 calculate D2E/DX2 analytically ! ! D163 D(51,52,53,54) -1.352 calculate D2E/DX2 analytically ! ! D164 D(51,52,53,58) 179.1933 calculate D2E/DX2 analytically ! ! D165 D(59,52,53,54) 179.191 calculate D2E/DX2 analytically ! ! D166 D(59,52,53,58) -0.2637 calculate D2E/DX2 analytically ! ! D167 D(52,53,54,55) -0.5967 calculate D2E/DX2 analytically ! ! D168 D(52,53,54,57) -179.4275 calculate D2E/DX2 analytically ! ! D169 D(58,53,54,55) 178.8583 calculate D2E/DX2 analytically ! ! D170 D(58,53,54,57) 0.0275 calculate D2E/DX2 analytically ! ! D171 D(53,54,55,50) 2.4345 calculate D2E/DX2 analytically ! ! D172 D(53,54,55,56) -176.7319 calculate D2E/DX2 analytically ! ! D173 D(57,54,55,50) -178.7274 calculate D2E/DX2 analytically ! ! D174 D(57,54,55,56) 2.1062 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.424199 -0.493997 -0.160116 2 8 0 0.803434 -0.951680 -1.201830 3 6 0 1.758407 0.156920 -1.137229 4 6 0 1.104819 0.996331 -0.062105 5 6 0 0.771633 2.384311 -0.449594 6 8 0 0.748274 2.829633 -1.583954 7 8 0 0.427945 3.140305 0.634848 8 6 0 -0.003009 4.486850 0.346707 9 6 0 -0.302796 5.165536 1.670860 10 1 0 -1.102428 4.644004 2.207724 11 1 0 0.585498 5.185486 2.310753 12 1 0 -0.624731 6.198261 1.496566 13 1 0 0.788994 5.002686 -0.205437 14 1 0 -0.884710 4.445358 -0.301144 15 1 0 1.603408 0.955568 0.905699 16 1 0 1.728325 0.675447 -2.099201 17 6 0 3.157584 -0.343392 -0.864927 18 6 0 3.410360 -1.362705 0.062437 19 6 0 4.717097 -1.772122 0.326764 20 6 0 5.791276 -1.166852 -0.329616 21 6 0 5.548493 -0.151784 -1.255946 22 6 0 4.239793 0.252051 -1.524011 23 1 0 4.053657 1.039366 -2.251058 24 1 0 6.376643 0.321602 -1.777061 25 1 0 6.808999 -1.487667 -0.123462 26 1 0 4.897097 -2.567257 1.045887 27 1 0 2.580958 -1.843458 0.573327 28 6 0 -1.709917 0.655483 -0.809248 29 6 0 -1.797360 0.792828 -2.201980 30 6 0 -2.731000 1.660393 -2.766728 31 6 0 -3.590669 2.396269 -1.949519 32 6 0 -3.510113 2.261371 -0.562880 33 6 0 -2.571266 1.399044 0.008427 34 1 0 -2.524887 1.301285 1.088149 35 1 0 -4.181876 2.823650 0.080678 36 1 0 -4.320166 3.069879 -2.390948 37 1 0 -2.784643 1.761250 -3.847176 38 1 0 -1.135926 0.219725 -2.845535 39 6 0 -1.346699 -2.106176 -0.578260 40 6 0 -0.727281 -3.222820 -1.162950 41 6 0 -1.447758 -4.393390 -1.418440 42 6 0 -2.801657 -4.473515 -1.095194 43 6 0 -3.432730 -3.372875 -0.512285 44 6 0 -2.711135 -2.207059 -0.257841 45 1 0 -3.226298 -1.362608 0.191893 46 1 0 -4.488583 -3.419834 -0.257539 47 1 0 -3.361636 -5.383043 -1.297221 48 1 0 -0.945137 -5.242168 -1.875783 49 1 0 0.321687 -3.173291 -1.428277 50 6 0 -0.486673 -0.682824 1.693622 51 6 0 -0.532206 -1.955431 2.283552 52 6 0 -0.537111 -2.095956 3.673334 53 6 0 -0.527872 -0.968868 4.493315 54 6 0 -0.485003 0.302924 3.916939 55 6 0 -0.439103 0.446008 2.531144 56 1 0 -0.352304 1.439804 2.104469 57 1 0 -0.468073 1.187809 4.547658 58 1 0 -0.544910 -1.078475 5.574425 59 1 0 -0.557082 -3.090655 4.110483 60 1 0 -0.564717 -2.842145 1.661250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323059 0.1221165 0.0963038 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3618.7029395854 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.58D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93709/Gau-95483.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.34496332 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 553 NBasis= 553 NAE= 120 NBE= 120 NFC= 0 NFV= 0 NROrb= 553 NOA= 120 NOB= 120 NVA= 433 NVB= 433 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 61 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 5.20D-14 1.00D-09 XBig12= 3.73D+02 5.55D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 5.20D-14 1.00D-09 XBig12= 7.19D+01 1.51D+00. 180 vectors produced by pass 2 Test12= 5.20D-14 1.00D-09 XBig12= 4.68D-01 5.75D-02. 180 vectors produced by pass 3 Test12= 5.20D-14 1.00D-09 XBig12= 1.61D-03 2.73D-03. 180 vectors produced by pass 4 Test12= 5.20D-14 1.00D-09 XBig12= 2.41D-06 1.42D-04. 148 vectors produced by pass 5 Test12= 5.20D-14 1.00D-09 XBig12= 2.41D-09 2.87D-06. 12 vectors produced by pass 6 Test12= 5.20D-14 1.00D-09 XBig12= 2.01D-12 9.99D-08. 3 vectors produced by pass 7 Test12= 5.20D-14 1.00D-09 XBig12= 1.88D-15 3.09D-09. 3 vectors produced by pass 8 Test12= 5.20D-14 1.00D-09 XBig12= 1.08D-15 1.63D-09. 2 vectors produced by pass 9 Test12= 5.20D-14 1.00D-09 XBig12= 2.33D-15 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 1068 with 183 vectors. Isotropic polarizability for W= 0.000000 326.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.18487 -19.17393 -19.15743 -19.11398 -10.29345 Alpha occ. eigenvalues -- -10.23383 -10.23235 -10.20611 -10.20175 -10.20128 Alpha occ. eigenvalues -- -10.20020 -10.19894 -10.19834 -10.19825 -10.19763 Alpha occ. eigenvalues -- -10.19545 -10.19486 -10.19423 -10.19274 -10.18881 Alpha occ. eigenvalues -- -10.18626 -10.18505 -10.18436 -10.18402 -10.18375 Alpha occ. eigenvalues -- -10.18374 -10.18287 -10.18204 -10.18164 -10.18162 Alpha occ. eigenvalues -- -10.18159 -10.18094 -10.16804 -6.63451 -4.79866 Alpha occ. eigenvalues -- -4.79746 -4.79577 -1.07928 -1.03046 -0.99107 Alpha occ. eigenvalues -- -0.86319 -0.85648 -0.84741 -0.84341 -0.77821 Alpha occ. eigenvalues -- -0.77709 -0.76125 -0.75309 -0.75034 -0.74721 Alpha occ. eigenvalues -- -0.73678 -0.73607 -0.73505 -0.72181 -0.67208 Alpha occ. eigenvalues -- -0.64621 -0.61479 -0.61258 -0.60790 -0.60275 Alpha occ. eigenvalues -- -0.59888 -0.59507 -0.59086 -0.57333 -0.56509 Alpha occ. eigenvalues -- -0.54026 -0.52589 -0.51824 -0.50990 -0.50548 Alpha occ. eigenvalues -- -0.49218 -0.48072 -0.47158 -0.46308 -0.46125 Alpha occ. eigenvalues -- -0.45708 -0.45244 -0.45066 -0.44827 -0.44102 Alpha occ. eigenvalues -- -0.43617 -0.43396 -0.42874 -0.42733 -0.42371 Alpha occ. eigenvalues -- -0.41697 -0.41281 -0.41260 -0.40733 -0.40321 Alpha occ. eigenvalues -- -0.39323 -0.38716 -0.38044 -0.37705 -0.36839 Alpha occ. eigenvalues -- -0.36511 -0.35792 -0.35728 -0.35528 -0.35051 Alpha occ. eigenvalues -- -0.34992 -0.34770 -0.34006 -0.33731 -0.33587 Alpha occ. eigenvalues -- -0.33199 -0.31941 -0.31573 -0.29173 -0.28486 Alpha occ. eigenvalues -- -0.26662 -0.26194 -0.25930 -0.25610 -0.25201 Alpha occ. eigenvalues -- -0.24443 -0.24284 -0.23964 -0.23478 -0.21381 Alpha virt. eigenvalues -- -0.03438 -0.01666 -0.01144 -0.00717 -0.00148 Alpha virt. eigenvalues -- 0.00273 0.00499 0.01035 0.01902 0.07340 Alpha virt. eigenvalues -- 0.08258 0.09123 0.10100 0.10303 0.10702 Alpha virt. eigenvalues -- 0.11607 0.12118 0.12790 0.13124 0.13622 Alpha virt. eigenvalues -- 0.13982 0.14122 0.14714 0.14967 0.15276 Alpha virt. eigenvalues -- 0.15566 0.15767 0.15879 0.16251 0.16402 Alpha virt. eigenvalues -- 0.16938 0.17288 0.17521 0.17698 0.17902 Alpha virt. eigenvalues -- 0.18435 0.18781 0.19190 0.19718 0.19925 Alpha virt. eigenvalues -- 0.20219 0.20635 0.21303 0.21652 0.21947 Alpha virt. eigenvalues -- 0.23335 0.24142 0.25478 0.26342 0.28417 Alpha virt. eigenvalues -- 0.28509 0.29347 0.29810 0.30046 0.30342 Alpha virt. eigenvalues -- 0.30778 0.30951 0.31437 0.31764 0.32082 Alpha virt. eigenvalues -- 0.32746 0.33448 0.33550 0.34465 0.34798 Alpha virt. eigenvalues -- 0.35534 0.37360 0.38848 0.40343 0.42289 Alpha virt. eigenvalues -- 0.43159 0.45783 0.46634 0.48486 0.50336 Alpha virt. eigenvalues -- 0.50438 0.50980 0.51698 0.52591 0.52871 Alpha virt. eigenvalues -- 0.53152 0.53228 0.53666 0.54327 0.54451 Alpha virt. eigenvalues -- 0.54476 0.54955 0.55178 0.55603 0.55911 Alpha virt. eigenvalues -- 0.56097 0.56321 0.56503 0.56886 0.57238 Alpha virt. eigenvalues -- 0.57998 0.58185 0.58443 0.59059 0.59329 Alpha virt. eigenvalues -- 0.59375 0.60103 0.60222 0.60234 0.60517 Alpha virt. eigenvalues -- 0.60573 0.60879 0.60914 0.61056 0.61378 Alpha virt. eigenvalues -- 0.61529 0.61732 0.62063 0.62154 0.62395 Alpha virt. eigenvalues -- 0.62702 0.62846 0.63938 0.64497 0.65148 Alpha virt. eigenvalues -- 0.65429 0.65836 0.66361 0.66721 0.67472 Alpha virt. eigenvalues -- 0.68262 0.69195 0.70498 0.70932 0.71367 Alpha virt. eigenvalues -- 0.72701 0.73586 0.74695 0.76002 0.76262 Alpha virt. eigenvalues -- 0.76961 0.78224 0.78607 0.80170 0.81384 Alpha virt. eigenvalues -- 0.82322 0.82683 0.83057 0.83417 0.83638 Alpha virt. eigenvalues -- 0.83846 0.84221 0.84315 0.84546 0.84951 Alpha virt. eigenvalues -- 0.85104 0.85352 0.85906 0.86353 0.86871 Alpha virt. eigenvalues -- 0.87476 0.87685 0.88182 0.88540 0.89027 Alpha virt. eigenvalues -- 0.89895 0.90078 0.90180 0.90460 0.90975 Alpha virt. eigenvalues -- 0.91379 0.92408 0.92633 0.93078 0.93202 Alpha virt. eigenvalues -- 0.94068 0.94329 0.94733 0.94995 0.95498 Alpha virt. eigenvalues -- 0.95743 0.96572 0.96895 0.97779 0.98420 Alpha virt. eigenvalues -- 0.99721 1.00365 1.00746 1.01230 1.02721 Alpha virt. eigenvalues -- 1.03634 1.03975 1.04685 1.05593 1.05823 Alpha virt. eigenvalues -- 1.06237 1.06741 1.08492 1.08936 1.09442 Alpha virt. eigenvalues -- 1.10440 1.11687 1.12742 1.14141 1.14957 Alpha virt. eigenvalues -- 1.15400 1.16114 1.16346 1.17588 1.17748 Alpha virt. eigenvalues -- 1.18668 1.19186 1.19404 1.20649 1.21932 Alpha virt. eigenvalues -- 1.22811 1.23626 1.25160 1.26345 1.26896 Alpha virt. eigenvalues -- 1.27571 1.28693 1.29483 1.30889 1.32647 Alpha virt. eigenvalues -- 1.34012 1.35143 1.37062 1.38084 1.38645 Alpha virt. eigenvalues -- 1.39680 1.39987 1.41848 1.42305 1.43377 Alpha virt. eigenvalues -- 1.43538 1.44213 1.45329 1.45412 1.45908 Alpha virt. eigenvalues -- 1.46407 1.46602 1.47276 1.47709 1.48018 Alpha virt. eigenvalues -- 1.48472 1.49130 1.49471 1.49956 1.50204 Alpha virt. eigenvalues -- 1.50821 1.50998 1.51054 1.51957 1.52303 Alpha virt. eigenvalues -- 1.52377 1.54484 1.55285 1.56701 1.58353 Alpha virt. eigenvalues -- 1.60164 1.61296 1.62560 1.63901 1.67134 Alpha virt. eigenvalues -- 1.67928 1.70972 1.72151 1.76397 1.77156 Alpha virt. eigenvalues -- 1.77564 1.78406 1.79191 1.80335 1.81302 Alpha virt. eigenvalues -- 1.81787 1.83062 1.83548 1.84009 1.84890 Alpha virt. eigenvalues -- 1.85926 1.86955 1.87568 1.87795 1.89204 Alpha virt. eigenvalues -- 1.89786 1.90195 1.90578 1.90818 1.91038 Alpha virt. eigenvalues -- 1.92057 1.93538 1.95047 1.95774 1.98028 Alpha virt. eigenvalues -- 1.98053 1.98146 1.99076 1.99505 2.00254 Alpha virt. eigenvalues -- 2.00765 2.02014 2.03384 2.04459 2.05087 Alpha virt. eigenvalues -- 2.05702 2.07137 2.07746 2.08843 2.10263 Alpha virt. eigenvalues -- 2.11260 2.11476 2.13061 2.13585 2.14132 Alpha virt. eigenvalues -- 2.14291 2.14512 2.14832 2.14965 2.15387 Alpha virt. eigenvalues -- 2.15488 2.15879 2.16003 2.16584 2.17140 Alpha virt. eigenvalues -- 2.17309 2.17508 2.17709 2.18689 2.19463 Alpha virt. eigenvalues -- 2.19567 2.20180 2.22785 2.25335 2.28526 Alpha virt. eigenvalues -- 2.29012 2.29648 2.29933 2.30369 2.30522 Alpha virt. eigenvalues -- 2.31105 2.31692 2.31817 2.32034 2.32587 Alpha virt. eigenvalues -- 2.33350 2.34005 2.34452 2.35715 2.36847 Alpha virt. eigenvalues -- 2.39185 2.44833 2.48124 2.49886 2.52381 Alpha virt. eigenvalues -- 2.55440 2.56196 2.57292 2.58090 2.58600 Alpha virt. eigenvalues -- 2.59425 2.60330 2.60386 2.62469 2.63286 Alpha virt. eigenvalues -- 2.63833 2.64524 2.65506 2.65970 2.66246 Alpha virt. eigenvalues -- 2.66491 2.67932 2.68313 2.69768 2.70256 Alpha virt. eigenvalues -- 2.71376 2.71501 2.72643 2.73352 2.74950 Alpha virt. eigenvalues -- 2.75615 2.75903 2.76570 2.77264 2.78368 Alpha virt. eigenvalues -- 2.78734 2.79754 2.80216 2.80925 2.82166 Alpha virt. eigenvalues -- 2.83581 2.85716 2.93584 2.95820 3.00770 Alpha virt. eigenvalues -- 3.03244 3.04670 3.06666 3.08338 3.10311 Alpha virt. eigenvalues -- 3.19393 3.35074 3.38634 3.39416 3.41913 Alpha virt. eigenvalues -- 3.64786 4.06164 4.08548 4.09536 4.09809 Alpha virt. eigenvalues -- 4.10266 4.11693 4.12273 4.13149 4.13328 Alpha virt. eigenvalues -- 4.15535 4.18766 4.20098 4.23006 4.24074 Alpha virt. eigenvalues -- 4.26925 4.28603 4.33399 4.33490 4.34348 Alpha virt. eigenvalues -- 4.36746 4.38791 4.41276 4.42410 4.43180 Alpha virt. eigenvalues -- 4.49093 4.56341 4.59500 4.68423 4.69502 Alpha virt. eigenvalues -- 4.71404 4.72461 4.76179 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.967119 2 O -0.578482 3 C 0.057143 4 C -0.494549 5 C 0.668240 6 O -0.512130 7 O -0.483925 8 C -0.026447 9 C -0.462257 10 H 0.152849 11 H 0.159272 12 H 0.149663 13 H 0.155759 14 H 0.159699 15 H 0.170002 16 H 0.167748 17 C 0.163543 18 C -0.184256 19 C -0.130315 20 C -0.128569 21 C -0.131670 22 C -0.184692 23 H 0.136550 24 H 0.128572 25 H 0.126560 26 H 0.127199 27 H 0.140673 28 C -0.071943 29 C -0.145211 30 C -0.122180 31 C -0.128043 32 C -0.130600 33 C -0.176930 34 H 0.143627 35 H 0.132390 36 H 0.134025 37 H 0.138336 38 H 0.160838 39 C -0.144741 40 C -0.175320 41 C -0.122008 42 C -0.133325 43 C -0.123734 44 C -0.155451 45 H 0.137526 46 H 0.127148 47 H 0.128388 48 H 0.128131 49 H 0.159005 50 C -0.092037 51 C -0.168520 52 C -0.125423 53 C -0.125637 54 C -0.133014 55 C -0.187542 56 H 0.184485 57 H 0.137097 58 H 0.137215 59 H 0.137751 60 H 0.162397 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.967119 2 O -0.578482 3 C 0.224891 4 C -0.324547 5 C 0.668240 6 O -0.512130 7 O -0.483925 8 C 0.289010 9 C -0.000474 17 C 0.163543 18 C -0.043583 19 C -0.003116 20 C -0.002009 21 C -0.003098 22 C -0.048142 28 C -0.071943 29 C 0.015627 30 C 0.016156 31 C 0.005982 32 C 0.001790 33 C -0.033302 39 C -0.144741 40 C -0.016314 41 C 0.006123 42 C -0.004937 43 C 0.003414 44 C -0.017925 50 C -0.092037 51 C -0.006123 52 C 0.012328 53 C 0.011577 54 C 0.004084 55 C -0.003057 APT charges: 1 1 P 2.206218 2 O -0.948976 3 C 0.475122 4 C -0.676811 5 C 1.134877 6 O -0.702822 7 O -0.901599 8 C 0.574269 9 C 0.048921 10 H -0.010061 11 H -0.004753 12 H -0.023496 13 H -0.056670 14 H -0.050735 15 H 0.025572 16 H -0.020512 17 C 0.044393 18 C -0.072991 19 C 0.011135 20 C -0.041176 21 C 0.013706 22 C -0.071378 23 H 0.031405 24 H 0.002256 25 H 0.005546 26 H 0.006893 27 H 0.029388 28 C -0.283015 29 C -0.061992 30 C 0.019935 31 C -0.014701 32 C -0.000368 33 C -0.073815 34 H 0.042355 35 H 0.009093 36 H 0.010517 37 H 0.009327 38 H 0.051052 39 C -0.324210 40 C -0.057005 41 C -0.008910 42 C -0.011879 43 C -0.007867 44 C -0.072792 45 H 0.035601 46 H -0.001020 47 H 0.003214 48 H -0.001873 49 H 0.061705 50 C -0.390048 51 C -0.041139 52 C -0.021120 53 C 0.006640 54 C -0.025116 55 C -0.050681 56 H 0.084205 57 H 0.011105 58 H 0.010476 59 H 0.008284 60 H 0.056320 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.206218 2 O -0.948976 3 C 0.454611 4 C -0.651239 5 C 1.134877 6 O -0.702822 7 O -0.901599 8 C 0.466864 9 C 0.010611 17 C 0.044393 18 C -0.043603 19 C 0.018028 20 C -0.035630 21 C 0.015962 22 C -0.039972 28 C -0.283015 29 C -0.010941 30 C 0.029261 31 C -0.004184 32 C 0.008725 33 C -0.031461 39 C -0.324210 40 C 0.004700 41 C -0.010782 42 C -0.008665 43 C -0.008887 44 C -0.037191 50 C -0.390048 51 C 0.015181 52 C -0.012836 53 C 0.017116 54 C -0.014010 55 C 0.033524 Electronic spatial extent (au): = 13358.0141 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7477 Y= 0.1403 Z= 2.7488 Tot= 3.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -186.6545 YY= -184.4378 ZZ= -188.8065 XY= -5.5164 XZ= 0.6484 YZ= 0.8359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0216 YY= 2.1951 ZZ= -2.1735 XY= -5.5164 XZ= 0.6484 YZ= 0.8359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.2122 YYY= 32.0298 ZZZ= 34.2243 XYY= -30.4841 XXY= 18.4887 XXZ= -19.9634 XZZ= -11.3319 YZZ= 5.6995 YYZ= 20.9191 XYZ= -3.5954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7130.3237 YYYY= -6262.9350 ZZZZ= -3494.1246 XXXY= -71.4917 XXXZ= -47.3960 YYYX= 25.2733 YYYZ= 124.8380 ZZZX= 6.1216 ZZZY= -82.9478 XXYY= -2264.6517 XXZZ= -1936.0081 YYZZ= -1744.1996 XXYZ= -92.4774 YYXZ= 69.0654 ZZXY= -31.8249 N-N= 3.618702939585D+03 E-N=-1.117674338826D+04 KE= 1.674127516811D+03 Exact polarizability: 331.876 -15.098 344.385 -4.043 -15.826 301.772 Approx polarizability: 485.247 -31.339 531.105 -26.677 -29.758 503.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4782 -0.0021 -0.0015 -0.0013 2.4735 2.5999 Low frequencies --- 14.4405 19.9661 28.8693 Diagonal vibrational polarizability: 69.4041300 93.5646006 27.2612202 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.4326 19.9629 28.8687 Red. masses -- 3.9312 4.7534 3.4752 Frc consts -- 0.0005 0.0011 0.0017 IR Inten -- 0.1786 0.0609 0.1668 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 2 8 -0.00 -0.03 0.02 0.00 0.01 -0.02 -0.01 -0.00 -0.01 3 6 -0.01 -0.03 -0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.00 4 6 -0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 0.01 -0.01 5 6 0.01 -0.02 0.01 -0.00 0.00 -0.06 -0.03 0.00 -0.02 6 8 0.02 -0.01 0.01 0.02 -0.02 -0.07 -0.07 -0.02 -0.03 7 8 0.02 -0.02 0.01 -0.04 0.01 -0.08 0.04 0.03 -0.01 8 6 0.04 -0.01 0.02 -0.06 -0.00 -0.12 0.07 0.04 -0.01 9 6 0.06 -0.01 0.02 -0.15 0.00 -0.14 0.34 0.12 0.00 10 1 0.05 0.00 0.03 -0.16 -0.01 -0.18 0.40 0.20 0.17 11 1 0.06 -0.03 0.02 -0.18 0.03 -0.10 0.45 0.11 -0.15 12 1 0.08 -0.00 0.03 -0.16 -0.01 -0.17 0.36 0.13 0.01 13 1 0.05 -0.02 0.02 -0.05 0.01 -0.09 0.01 -0.04 -0.17 14 1 0.04 0.01 0.02 -0.03 -0.03 -0.16 -0.04 0.06 0.14 15 1 0.01 -0.03 -0.00 -0.00 0.04 -0.02 -0.03 0.01 -0.01 16 1 -0.04 -0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.00 -0.01 17 6 0.00 -0.00 -0.03 0.00 -0.02 0.04 -0.01 0.02 0.02 18 6 0.02 -0.14 -0.19 -0.05 -0.09 -0.01 -0.02 0.03 0.04 19 6 0.03 -0.10 -0.19 -0.06 -0.09 0.04 -0.02 0.05 0.08 20 6 0.03 0.08 -0.04 -0.02 -0.04 0.15 -0.02 0.06 0.09 21 6 0.01 0.22 0.12 0.03 0.03 0.21 -0.01 0.04 0.07 22 6 -0.01 0.18 0.12 0.04 0.03 0.15 -0.01 0.02 0.04 23 1 -0.02 0.29 0.25 0.08 0.08 0.20 -0.00 0.01 0.02 24 1 0.00 0.36 0.23 0.05 0.07 0.29 -0.00 0.04 0.08 25 1 0.04 0.10 -0.05 -0.03 -0.04 0.19 -0.02 0.08 0.12 26 1 0.05 -0.21 -0.32 -0.10 -0.14 -0.01 -0.03 0.07 0.10 27 1 0.02 -0.28 -0.31 -0.07 -0.13 -0.10 -0.03 0.03 0.04 28 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.03 -0.02 -0.00 29 6 0.01 -0.04 -0.01 -0.03 0.04 0.02 -0.06 -0.04 -0.00 30 6 0.02 -0.04 -0.03 -0.04 0.04 0.05 -0.08 -0.06 0.00 31 6 0.03 -0.01 -0.05 -0.04 0.02 0.08 -0.06 -0.05 0.01 32 6 0.02 0.01 -0.04 -0.02 -0.01 0.07 -0.03 -0.02 0.01 33 6 0.01 0.01 -0.03 -0.00 -0.01 0.04 -0.01 -0.01 0.00 34 1 0.01 0.03 -0.02 0.01 -0.02 0.04 0.01 0.01 0.00 35 1 0.03 0.03 -0.05 -0.02 -0.02 0.09 -0.02 -0.01 0.01 36 1 0.04 -0.01 -0.06 -0.05 0.02 0.10 -0.08 -0.06 0.01 37 1 0.02 -0.06 -0.03 -0.06 0.06 0.05 -0.10 -0.08 0.00 38 1 0.00 -0.06 -0.00 -0.03 0.06 0.00 -0.07 -0.05 -0.01 39 6 -0.01 -0.01 0.02 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 40 6 -0.02 -0.02 0.02 -0.04 0.04 -0.09 -0.01 0.00 -0.05 41 6 -0.03 -0.01 0.03 -0.06 0.05 -0.09 -0.01 0.00 -0.06 42 6 -0.03 -0.00 0.03 -0.04 0.04 -0.02 -0.00 -0.01 -0.03 43 6 -0.02 0.00 0.03 -0.01 0.02 0.05 0.00 -0.02 -0.00 44 6 -0.01 -0.00 0.03 0.01 0.01 0.05 -0.00 -0.03 0.00 45 1 -0.01 0.00 0.02 0.03 -0.00 0.11 0.00 -0.04 0.03 46 1 -0.02 0.01 0.03 0.00 0.02 0.10 0.01 -0.04 0.01 47 1 -0.04 -0.00 0.04 -0.06 0.05 -0.03 -0.00 -0.01 -0.04 48 1 -0.04 -0.02 0.03 -0.09 0.07 -0.15 -0.01 0.01 -0.08 49 1 -0.02 -0.03 0.02 -0.06 0.04 -0.14 -0.02 0.01 -0.06 50 6 -0.02 0.00 0.01 0.05 -0.01 -0.02 -0.00 -0.02 -0.01 51 6 -0.04 0.01 0.03 0.09 -0.01 -0.03 0.01 -0.02 -0.02 52 6 -0.05 0.02 0.03 0.14 -0.03 -0.03 0.03 -0.03 -0.02 53 6 -0.05 0.03 0.02 0.14 -0.04 -0.02 0.03 -0.03 -0.02 54 6 -0.02 0.02 0.00 0.10 -0.03 -0.01 0.01 -0.03 -0.01 55 6 -0.01 0.01 0.00 0.05 -0.02 -0.01 -0.00 -0.02 -0.01 56 1 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.02 -0.00 57 1 -0.02 0.03 -0.00 0.10 -0.04 0.00 0.01 -0.03 -0.00 58 1 -0.06 0.04 0.02 0.18 -0.05 -0.02 0.04 -0.04 -0.02 59 1 -0.07 0.03 0.04 0.18 -0.04 -0.05 0.04 -0.03 -0.03 60 1 -0.05 0.00 0.03 0.09 -0.01 -0.04 0.02 -0.02 -0.02 4 5 6 A A A Frequencies -- 30.5583 38.0516 44.6215 Red. masses -- 4.6429 4.2763 4.3799 Frc consts -- 0.0026 0.0036 0.0051 IR Inten -- 0.0398 0.0680 0.0592 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.02 -0.02 -0.00 0.02 -0.01 0.00 -0.03 0.02 2 8 -0.02 0.06 -0.06 -0.01 0.04 -0.03 0.02 -0.05 0.04 3 6 0.00 0.03 -0.03 0.00 0.03 0.00 0.01 -0.04 0.02 4 6 0.01 0.02 -0.02 0.00 0.02 0.01 0.01 -0.03 0.00 5 6 -0.00 0.02 -0.02 0.00 0.03 0.04 0.03 -0.03 -0.02 6 8 -0.02 0.02 -0.02 0.01 0.05 0.05 0.06 -0.05 -0.03 7 8 0.01 0.03 -0.01 -0.00 0.00 0.05 0.01 -0.00 -0.05 8 6 0.01 0.02 -0.01 0.00 0.01 0.09 0.03 -0.01 -0.10 9 6 0.06 0.04 -0.01 0.04 -0.00 0.10 0.05 0.05 -0.12 10 1 0.08 0.05 0.03 0.05 -0.00 0.12 0.04 0.07 -0.09 11 1 0.08 0.05 -0.04 0.06 -0.02 0.08 0.05 0.06 -0.13 12 1 0.05 0.04 -0.01 0.05 0.00 0.13 0.05 0.04 -0.16 13 1 -0.01 0.02 -0.05 -0.00 0.01 0.07 0.03 -0.04 -0.12 14 1 -0.02 0.02 0.02 -0.01 0.03 0.11 0.02 -0.02 -0.09 15 1 0.01 0.03 -0.02 -0.01 0.00 0.02 0.00 -0.02 0.01 16 1 0.03 0.05 -0.02 0.02 0.05 0.01 -0.01 -0.06 0.01 17 6 -0.02 -0.02 -0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.00 18 6 -0.07 -0.08 -0.07 -0.04 -0.03 -0.02 0.07 0.01 0.01 19 6 -0.09 -0.13 -0.06 -0.06 -0.08 -0.04 0.09 0.06 -0.01 20 6 -0.05 -0.12 0.01 -0.04 -0.11 -0.02 0.06 0.08 -0.04 21 6 -0.00 -0.06 0.06 -0.01 -0.08 0.00 0.01 0.05 -0.05 22 6 0.02 -0.01 0.05 0.01 -0.02 0.01 -0.01 0.01 -0.03 23 1 0.06 0.04 0.09 0.03 -0.00 0.03 -0.04 -0.01 -0.04 24 1 0.03 -0.06 0.11 0.01 -0.09 0.01 -0.01 0.07 -0.07 25 1 -0.07 -0.17 0.01 -0.05 -0.15 -0.04 0.07 0.11 -0.05 26 1 -0.13 -0.18 -0.10 -0.08 -0.11 -0.06 0.12 0.08 0.00 27 1 -0.10 -0.08 -0.11 -0.06 -0.02 -0.03 0.09 -0.00 0.04 28 6 -0.02 0.02 0.02 -0.00 0.00 -0.04 0.01 -0.02 0.04 29 6 -0.01 0.10 0.03 0.09 0.06 -0.04 0.10 0.14 0.05 30 6 -0.04 0.09 0.07 0.07 0.03 -0.06 0.10 0.16 0.08 31 6 -0.07 0.02 0.10 -0.03 -0.06 -0.09 0.00 0.02 0.11 32 6 -0.08 -0.05 0.09 -0.12 -0.12 -0.09 -0.09 -0.14 0.10 33 6 -0.05 -0.05 0.05 -0.10 -0.09 -0.06 -0.09 -0.15 0.06 34 1 -0.06 -0.11 0.05 -0.17 -0.13 -0.07 -0.16 -0.27 0.06 35 1 -0.10 -0.11 0.12 -0.19 -0.18 -0.11 -0.16 -0.24 0.11 36 1 -0.09 0.02 0.13 -0.04 -0.09 -0.11 0.00 0.04 0.13 37 1 -0.03 0.15 0.07 0.14 0.07 -0.06 0.17 0.29 0.09 38 1 0.01 0.15 0.00 0.17 0.13 -0.02 0.18 0.25 0.03 39 6 0.04 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.03 0.01 40 6 0.12 -0.03 0.11 -0.01 0.05 -0.09 -0.03 -0.01 -0.05 41 6 0.17 -0.07 0.14 -0.01 0.04 -0.07 -0.05 0.01 -0.09 42 6 0.15 -0.08 0.02 0.03 -0.01 0.05 -0.04 0.01 -0.07 43 6 0.07 -0.05 -0.11 0.05 -0.05 0.16 -0.02 -0.01 -0.00 44 6 0.01 -0.01 -0.13 0.05 -0.04 0.13 -0.00 -0.03 0.03 45 1 -0.05 0.01 -0.24 0.07 -0.07 0.22 0.01 -0.04 0.08 46 1 0.05 -0.06 -0.20 0.08 -0.09 0.25 -0.01 -0.01 0.02 47 1 0.19 -0.11 0.04 0.03 -0.02 0.07 -0.06 0.03 -0.10 48 1 0.24 -0.09 0.24 -0.03 0.07 -0.15 -0.06 0.03 -0.13 49 1 0.14 -0.02 0.19 -0.04 0.08 -0.18 -0.04 -0.01 -0.07 50 6 0.00 0.02 -0.02 -0.01 0.03 -0.01 -0.02 -0.01 0.02 51 6 -0.04 0.03 -0.01 0.10 0.03 -0.00 -0.03 -0.00 0.03 52 6 -0.06 0.04 -0.01 0.12 0.04 -0.00 -0.08 0.02 0.04 53 6 -0.04 0.04 -0.02 0.03 0.05 -0.01 -0.10 0.04 0.02 54 6 -0.00 0.04 -0.03 -0.08 0.05 -0.02 -0.08 0.03 -0.00 55 6 0.02 0.03 -0.03 -0.09 0.04 -0.02 -0.04 0.00 -0.00 56 1 0.04 0.02 -0.03 -0.16 0.04 -0.03 -0.04 -0.00 -0.02 57 1 0.01 0.04 -0.03 -0.15 0.06 -0.03 -0.11 0.04 -0.02 58 1 -0.05 0.05 -0.02 0.04 0.06 -0.01 -0.14 0.05 0.02 59 1 -0.09 0.04 -0.00 0.21 0.05 0.01 -0.09 0.03 0.05 60 1 -0.06 0.02 -0.00 0.17 0.03 0.00 -0.01 -0.01 0.05 7 8 9 A A A Frequencies -- 46.6522 58.3504 60.2470 Red. masses -- 4.8279 3.8410 4.5549 Frc consts -- 0.0062 0.0077 0.0097 IR Inten -- 0.0231 0.2204 0.1105 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 -0.02 -0.03 0.01 0.00 -0.03 0.02 -0.00 -0.05 2 8 -0.04 -0.03 -0.02 -0.00 -0.02 -0.04 0.00 0.01 -0.08 3 6 -0.04 -0.02 -0.03 0.01 -0.03 -0.06 0.01 0.00 -0.06 4 6 -0.04 -0.02 -0.03 0.02 -0.03 -0.05 0.01 -0.01 -0.05 5 6 -0.02 -0.01 -0.01 0.06 -0.01 -0.01 0.01 -0.00 -0.03 6 8 0.01 0.01 -0.00 0.08 0.03 0.00 0.00 0.01 -0.03 7 8 -0.02 -0.03 -0.00 0.10 -0.04 0.02 0.03 -0.01 -0.02 8 6 0.01 -0.01 0.02 0.16 -0.01 0.08 0.05 -0.00 0.01 9 6 0.04 -0.02 0.03 -0.04 -0.14 0.11 -0.01 -0.05 0.02 10 1 0.03 -0.01 0.03 -0.15 -0.18 -0.09 -0.04 -0.07 -0.04 11 1 0.04 -0.06 0.02 -0.15 -0.24 0.26 -0.05 -0.08 0.07 12 1 0.06 -0.01 0.05 0.01 -0.11 0.17 -0.00 -0.05 0.05 13 1 0.02 -0.03 0.02 0.25 0.04 0.26 0.07 0.02 0.07 14 1 0.01 0.02 0.02 0.26 0.07 -0.06 0.07 0.02 -0.03 15 1 -0.05 -0.04 -0.03 0.03 -0.06 -0.06 0.01 -0.02 -0.05 16 1 -0.04 -0.03 -0.03 0.01 -0.04 -0.06 0.02 0.02 -0.05 17 6 -0.04 0.00 -0.01 0.01 -0.02 -0.03 0.00 0.00 -0.03 18 6 -0.02 0.03 0.02 0.00 0.02 0.01 -0.01 0.02 -0.01 19 6 -0.02 0.08 0.06 0.01 0.07 0.07 -0.02 0.04 0.04 20 6 -0.02 0.11 0.07 0.01 0.08 0.10 -0.00 0.04 0.06 21 6 -0.04 0.07 0.04 0.01 0.04 0.05 0.01 0.01 0.03 22 6 -0.04 0.02 -0.00 0.01 -0.01 -0.02 0.02 -0.01 -0.02 23 1 -0.06 0.00 -0.02 0.02 -0.04 -0.05 0.03 -0.02 -0.04 24 1 -0.04 0.09 0.04 0.02 0.05 0.06 0.03 0.01 0.04 25 1 -0.02 0.15 0.10 0.02 0.13 0.15 -0.01 0.05 0.10 26 1 -0.00 0.11 0.08 0.00 0.10 0.11 -0.03 0.06 0.06 27 1 -0.02 0.02 0.01 -0.00 0.01 -0.00 -0.02 0.03 -0.02 28 6 -0.01 0.01 -0.04 -0.00 0.00 -0.02 -0.00 0.01 -0.01 29 6 0.08 0.11 -0.03 -0.03 0.01 -0.02 -0.06 0.01 -0.00 30 6 0.14 0.17 -0.03 -0.09 -0.04 0.01 -0.05 0.05 0.04 31 6 0.11 0.14 -0.04 -0.13 -0.11 0.02 0.03 0.10 0.08 32 6 0.01 0.04 -0.04 -0.10 -0.11 0.02 0.08 0.09 0.07 33 6 -0.05 -0.03 -0.04 -0.03 -0.06 -0.00 0.07 0.04 0.03 34 1 -0.12 -0.10 -0.04 -0.01 -0.06 -0.00 0.11 0.04 0.03 35 1 -0.01 0.01 -0.05 -0.12 -0.16 0.04 0.14 0.12 0.10 36 1 0.16 0.20 -0.04 -0.18 -0.15 0.04 0.04 0.14 0.11 37 1 0.22 0.25 -0.03 -0.11 -0.03 0.01 -0.09 0.06 0.04 38 1 0.11 0.14 -0.03 -0.01 0.06 -0.03 -0.11 -0.02 -0.03 39 6 -0.05 -0.02 -0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.03 40 6 -0.03 -0.07 0.10 -0.03 -0.02 0.02 -0.00 0.02 -0.11 41 6 -0.01 -0.09 0.18 -0.05 -0.01 0.03 0.01 -0.02 -0.01 42 6 -0.03 -0.07 0.15 -0.06 0.03 0.01 0.06 -0.08 0.17 43 6 -0.05 -0.02 0.02 -0.04 0.05 -0.03 0.08 -0.09 0.23 44 6 -0.06 0.01 -0.05 -0.03 0.04 -0.04 0.06 -0.06 0.12 45 1 -0.08 0.04 -0.14 -0.02 0.06 -0.07 0.09 -0.08 0.19 46 1 -0.06 0.00 -0.01 -0.05 0.08 -0.05 0.12 -0.14 0.37 47 1 -0.01 -0.09 0.21 -0.07 0.03 0.02 0.08 -0.11 0.26 48 1 0.00 -0.13 0.28 -0.06 -0.03 0.06 -0.01 0.00 -0.06 49 1 -0.02 -0.08 0.13 -0.02 -0.04 0.04 -0.04 0.06 -0.23 50 6 -0.01 -0.03 -0.03 0.01 0.02 -0.03 0.01 -0.02 -0.05 51 6 0.07 -0.04 -0.05 -0.02 0.04 -0.01 -0.05 -0.02 -0.05 52 6 0.14 -0.06 -0.05 -0.02 0.06 -0.01 -0.15 -0.02 -0.05 53 6 0.12 -0.07 -0.04 0.03 0.07 -0.03 -0.17 -0.02 -0.05 54 6 0.03 -0.06 -0.02 0.06 0.06 -0.05 -0.09 -0.02 -0.05 55 6 -0.04 -0.04 -0.02 0.05 0.04 -0.05 0.00 -0.02 -0.05 56 1 -0.10 -0.03 -0.02 0.07 0.03 -0.06 0.05 -0.02 -0.04 57 1 0.01 -0.07 -0.01 0.10 0.07 -0.06 -0.10 -0.02 -0.05 58 1 0.18 -0.08 -0.04 0.04 0.09 -0.02 -0.25 -0.02 -0.05 59 1 0.21 -0.07 -0.06 -0.05 0.07 0.01 -0.20 -0.02 -0.05 60 1 0.08 -0.04 -0.06 -0.06 0.03 0.00 -0.04 -0.02 -0.05 10 11 12 A A A Frequencies -- 67.3192 72.3562 88.6657 Red. masses -- 4.0059 3.1912 4.0391 Frc consts -- 0.0107 0.0098 0.0187 IR Inten -- 0.1327 0.0491 0.1413 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.03 -0.00 -0.05 -0.03 0.02 -0.01 0.01 0.01 2 8 -0.01 -0.03 -0.03 -0.04 -0.01 0.03 -0.02 0.03 0.00 3 6 -0.01 -0.03 -0.05 -0.05 -0.00 0.02 -0.02 0.03 0.00 4 6 0.00 -0.02 -0.04 -0.04 -0.00 0.02 -0.01 0.03 0.01 5 6 -0.05 -0.03 -0.02 0.00 0.01 0.01 -0.00 0.03 0.01 6 8 -0.13 -0.02 -0.02 -0.00 -0.00 0.01 0.00 0.03 0.01 7 8 -0.03 -0.06 0.01 0.07 0.04 0.01 -0.01 0.04 0.01 8 6 -0.15 -0.09 0.06 0.21 0.08 -0.01 0.01 0.04 -0.01 9 6 0.03 -0.10 0.11 -0.05 0.03 -0.04 -0.01 0.06 -0.03 10 1 0.16 -0.15 0.25 -0.22 0.06 -0.27 -0.03 0.07 -0.04 11 1 0.14 -0.04 -0.04 -0.21 -0.08 0.18 -0.03 0.06 -0.01 12 1 -0.07 -0.12 0.16 0.07 0.06 -0.05 -0.00 0.06 -0.06 13 1 -0.27 -0.05 -0.07 0.36 0.07 0.20 0.03 0.03 -0.00 14 1 -0.26 -0.15 0.21 0.35 0.18 -0.21 0.03 0.04 -0.04 15 1 0.03 -0.02 -0.06 -0.04 -0.01 0.01 0.01 0.03 0.00 16 1 -0.02 -0.03 -0.05 -0.06 -0.01 0.01 -0.02 0.03 0.01 17 6 -0.02 -0.02 -0.03 -0.05 0.00 0.01 -0.02 0.02 0.00 18 6 -0.03 -0.00 -0.01 -0.04 0.00 0.01 -0.03 0.02 0.00 19 6 -0.03 0.02 0.04 -0.04 0.00 -0.00 -0.03 0.01 -0.00 20 6 -0.02 0.02 0.06 -0.05 0.01 -0.01 -0.03 -0.00 -0.00 21 6 -0.01 0.00 0.04 -0.06 0.01 -0.01 -0.02 -0.00 -0.00 22 6 -0.00 -0.02 -0.01 -0.06 0.01 0.00 -0.02 0.01 -0.00 23 1 0.01 -0.03 -0.03 -0.07 0.01 0.00 -0.01 0.01 -0.00 24 1 0.00 0.01 0.05 -0.06 0.01 -0.01 -0.02 -0.01 -0.01 25 1 -0.02 0.04 0.10 -0.04 0.01 -0.02 -0.03 -0.02 -0.01 26 1 -0.04 0.03 0.06 -0.03 0.00 -0.00 -0.04 0.01 -0.00 27 1 -0.04 -0.01 -0.03 -0.04 -0.00 0.01 -0.03 0.03 0.00 28 6 0.01 -0.03 -0.00 -0.04 -0.03 0.01 0.01 0.00 -0.02 29 6 0.03 0.00 0.00 -0.03 -0.03 0.01 0.08 0.03 -0.02 30 6 0.07 0.05 0.01 0.02 0.01 0.00 0.08 0.01 -0.05 31 6 0.09 0.07 0.02 0.06 0.07 -0.00 0.01 -0.05 -0.07 32 6 0.07 0.03 0.02 0.04 0.06 -0.00 -0.06 -0.07 -0.07 33 6 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.05 -0.04 -0.04 34 1 0.01 -0.05 0.01 -0.02 0.02 0.01 -0.08 -0.05 -0.04 35 1 0.08 0.04 0.02 0.07 0.10 -0.01 -0.11 -0.10 -0.09 36 1 0.13 0.12 0.03 0.10 0.11 -0.01 -0.00 -0.07 -0.09 37 1 0.09 0.08 0.01 0.03 0.01 0.00 0.13 0.03 -0.05 38 1 0.01 -0.00 -0.00 -0.05 -0.07 0.02 0.13 0.07 0.01 39 6 0.01 -0.04 0.01 -0.01 -0.05 0.01 -0.01 0.01 -0.00 40 6 0.00 -0.02 -0.04 0.02 -0.01 -0.04 -0.01 0.03 -0.03 41 6 -0.00 -0.00 -0.10 0.05 -0.02 -0.10 0.01 0.02 -0.01 42 6 -0.00 -0.01 -0.10 0.06 -0.07 -0.10 0.02 -0.01 0.05 43 6 0.01 -0.03 -0.04 0.03 -0.11 -0.04 0.02 -0.03 0.07 44 6 0.01 -0.05 0.02 -0.00 -0.10 0.01 0.01 -0.01 0.04 45 1 0.02 -0.07 0.06 -0.02 -0.14 0.05 0.01 -0.02 0.06 46 1 0.01 -0.04 -0.04 0.03 -0.15 -0.05 0.03 -0.05 0.11 47 1 -0.01 0.01 -0.15 0.08 -0.07 -0.15 0.03 -0.03 0.07 48 1 -0.01 0.02 -0.14 0.08 0.02 -0.14 0.00 0.03 -0.03 49 1 0.00 -0.01 -0.04 0.02 0.03 -0.04 -0.02 0.05 -0.06 50 6 0.01 0.03 0.01 -0.03 -0.00 0.02 -0.01 -0.02 0.02 51 6 -0.05 0.06 0.06 0.00 0.01 0.04 -0.21 -0.02 -0.00 52 6 -0.03 0.12 0.07 0.05 0.03 0.05 -0.18 -0.05 -0.01 53 6 0.06 0.15 0.02 0.07 0.04 0.03 0.07 -0.07 0.02 54 6 0.11 0.12 -0.03 0.02 0.04 0.01 0.25 -0.07 0.05 55 6 0.08 0.06 -0.04 -0.03 0.01 0.00 0.19 -0.04 0.05 56 1 0.11 0.04 -0.08 -0.05 0.01 -0.02 0.28 -0.04 0.07 57 1 0.18 0.15 -0.07 0.03 0.05 -0.01 0.43 -0.09 0.06 58 1 0.09 0.20 0.03 0.11 0.06 0.03 0.11 -0.10 0.02 59 1 -0.07 0.14 0.11 0.09 0.04 0.06 -0.34 -0.06 -0.03 60 1 -0.11 0.03 0.10 -0.00 -0.00 0.06 -0.36 -0.00 -0.01 13 14 15 A A A Frequencies -- 93.3539 114.1255 134.3547 Red. masses -- 9.1182 5.4095 4.1928 Frc consts -- 0.0468 0.0415 0.0446 IR Inten -- 1.0664 0.8562 0.3720 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 0.00 -0.00 -0.06 0.01 -0.05 -0.03 0.06 0.04 2 8 -0.03 -0.02 0.01 0.05 -0.04 0.10 -0.09 0.01 -0.03 3 6 -0.02 -0.03 0.00 0.05 -0.04 0.13 -0.03 -0.06 -0.04 4 6 -0.04 -0.04 -0.00 0.00 -0.03 0.08 0.06 -0.05 0.00 5 6 0.10 0.01 0.02 0.02 -0.04 0.06 0.10 -0.04 0.00 6 8 0.56 0.15 0.07 -0.06 -0.09 0.04 0.04 -0.07 -0.01 7 8 -0.31 -0.12 -0.03 0.09 0.01 0.06 0.18 -0.02 0.00 8 6 -0.12 -0.05 -0.01 -0.03 -0.04 0.01 -0.04 -0.10 -0.03 9 6 0.10 0.02 0.00 -0.03 0.01 -0.01 -0.01 -0.07 -0.04 10 1 0.08 0.15 0.10 0.06 -0.05 0.06 0.18 -0.21 0.10 11 1 0.17 -0.09 -0.09 0.01 0.13 -0.06 0.08 0.18 -0.17 12 1 0.24 0.06 0.01 -0.14 -0.04 -0.05 -0.26 -0.15 -0.08 13 1 -0.09 -0.19 -0.09 -0.10 -0.00 -0.05 -0.19 -0.01 -0.15 14 1 -0.19 0.07 0.07 -0.06 -0.14 0.05 -0.11 -0.28 0.07 15 1 -0.07 -0.08 0.01 -0.07 -0.05 0.12 0.08 -0.08 -0.01 16 1 -0.02 -0.03 0.01 0.07 -0.05 0.12 -0.03 -0.03 -0.03 17 6 -0.02 -0.02 -0.00 0.06 -0.03 0.12 -0.04 -0.09 -0.08 18 6 -0.00 -0.01 0.01 0.14 -0.04 0.09 -0.02 -0.06 -0.06 19 6 0.01 0.02 0.01 0.16 -0.04 -0.01 -0.01 0.03 0.02 20 6 -0.01 0.03 -0.01 0.11 -0.03 -0.08 -0.01 0.10 0.07 21 6 -0.03 0.01 -0.02 0.05 -0.00 -0.03 -0.04 0.03 0.00 22 6 -0.04 -0.01 -0.02 0.03 -0.01 0.07 -0.05 -0.06 -0.07 23 1 -0.06 -0.02 -0.02 -0.02 0.01 0.10 -0.07 -0.09 -0.10 24 1 -0.04 0.02 -0.03 0.01 0.01 -0.08 -0.04 0.07 0.03 25 1 -0.00 0.05 -0.01 0.13 -0.04 -0.16 -0.00 0.19 0.15 26 1 0.02 0.03 0.02 0.21 -0.06 -0.04 0.01 0.07 0.06 27 1 0.01 -0.01 0.02 0.17 -0.06 0.13 -0.02 -0.09 -0.07 28 6 -0.05 0.01 -0.00 -0.04 0.05 -0.07 -0.02 0.08 0.03 29 6 -0.09 -0.02 -0.00 -0.09 0.07 -0.06 0.01 0.04 0.03 30 6 -0.09 -0.01 0.01 -0.11 0.07 -0.02 -0.01 -0.00 -0.02 31 6 -0.04 0.03 0.02 -0.09 0.06 0.01 -0.05 -0.00 -0.06 32 6 0.00 0.06 0.02 -0.04 0.05 0.01 -0.06 0.05 -0.05 33 6 -0.00 0.05 0.01 -0.02 0.04 -0.04 -0.05 0.09 -0.01 34 1 0.03 0.07 0.01 0.00 0.03 -0.04 -0.07 0.12 -0.00 35 1 0.04 0.09 0.03 -0.02 0.04 0.04 -0.09 0.05 -0.08 36 1 -0.04 0.04 0.02 -0.11 0.06 0.04 -0.06 -0.04 -0.09 37 1 -0.13 -0.04 0.00 -0.15 0.08 -0.02 0.01 -0.04 -0.02 38 1 -0.13 -0.06 -0.01 -0.11 0.08 -0.10 0.03 0.04 0.05 39 6 -0.02 -0.02 -0.01 -0.05 0.02 -0.09 -0.02 0.05 0.04 40 6 0.01 0.01 -0.04 -0.03 0.03 -0.08 0.03 0.09 0.02 41 6 0.05 -0.01 -0.05 0.02 -0.02 -0.00 0.09 0.07 -0.02 42 6 0.05 -0.06 -0.03 0.04 -0.07 0.07 0.10 0.00 -0.04 43 6 0.03 -0.09 -0.00 0.01 -0.07 0.04 0.04 -0.04 -0.01 44 6 -0.01 -0.07 0.00 -0.04 -0.02 -0.05 -0.02 -0.01 0.03 45 1 -0.03 -0.09 0.02 -0.06 -0.03 -0.06 -0.06 -0.04 0.05 46 1 0.03 -0.13 0.01 0.02 -0.11 0.08 0.04 -0.10 -0.02 47 1 0.08 -0.08 -0.03 0.08 -0.12 0.15 0.14 -0.02 -0.07 48 1 0.07 0.01 -0.07 0.04 -0.01 0.01 0.14 0.11 -0.04 49 1 0.00 0.04 -0.05 -0.04 0.06 -0.11 0.03 0.14 0.03 50 6 -0.05 0.02 0.00 -0.13 0.03 -0.05 -0.02 0.04 0.05 51 6 -0.05 0.02 0.02 -0.11 0.03 -0.04 0.01 0.02 0.01 52 6 0.01 0.04 0.02 0.02 0.04 -0.04 0.02 -0.03 0.00 53 6 0.07 0.04 0.01 0.14 0.04 -0.05 -0.01 -0.06 0.04 54 6 0.06 0.04 -0.00 0.08 0.04 -0.06 -0.03 -0.04 0.08 55 6 -0.01 0.02 -0.01 -0.06 0.03 -0.06 -0.04 0.01 0.08 56 1 -0.02 0.02 -0.02 -0.08 0.03 -0.07 -0.04 0.02 0.11 57 1 0.10 0.04 -0.01 0.16 0.05 -0.06 -0.04 -0.06 0.11 58 1 0.13 0.05 0.01 0.27 0.05 -0.04 -0.00 -0.10 0.04 59 1 0.01 0.04 0.03 0.05 0.05 -0.04 0.04 -0.05 -0.03 60 1 -0.09 0.02 0.03 -0.17 0.03 -0.04 0.02 0.04 -0.02 16 17 18 A A A Frequencies -- 142.7255 158.6383 201.6829 Red. masses -- 3.9732 4.2060 4.6588 Frc consts -- 0.0477 0.0624 0.1116 IR Inten -- 6.7181 15.1100 2.6857 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.05 -0.03 -0.03 -0.02 0.01 -0.02 -0.01 0.02 2 8 -0.02 0.04 -0.07 0.03 -0.04 0.13 -0.05 0.04 -0.01 3 6 -0.01 0.04 -0.01 -0.01 0.01 0.03 -0.00 -0.00 0.04 4 6 0.04 -0.01 0.06 -0.01 0.11 -0.07 0.03 0.03 0.02 5 6 0.09 0.02 0.14 0.09 0.12 -0.11 -0.00 0.01 -0.01 6 8 0.07 0.04 0.14 0.10 0.13 -0.11 -0.02 -0.01 -0.01 7 8 0.14 0.06 0.14 0.17 0.13 -0.09 -0.05 0.01 -0.02 8 6 -0.06 -0.02 0.00 -0.08 0.07 0.01 -0.01 0.02 0.00 9 6 -0.07 0.17 -0.10 -0.02 -0.07 0.10 0.01 -0.00 0.02 10 1 0.09 0.11 0.08 0.25 -0.34 0.23 -0.05 0.04 -0.02 11 1 -0.02 0.50 -0.18 0.10 0.16 -0.07 -0.01 -0.11 0.05 12 1 -0.32 0.06 -0.29 -0.36 -0.16 0.23 0.10 0.03 0.05 13 1 -0.17 0.00 -0.13 -0.24 0.24 -0.07 0.01 0.01 0.02 14 1 -0.10 -0.24 0.07 -0.16 -0.05 0.13 -0.00 0.06 -0.01 15 1 0.06 -0.10 0.05 -0.04 0.13 -0.05 0.04 0.05 0.02 16 1 -0.03 0.10 0.02 -0.03 -0.10 -0.03 0.04 0.00 0.04 17 6 -0.02 0.01 -0.05 -0.00 0.04 0.05 -0.01 -0.05 0.04 18 6 -0.05 0.02 -0.04 -0.00 0.03 0.04 0.03 -0.04 0.03 19 6 -0.06 0.02 0.01 -0.01 -0.02 -0.01 0.05 -0.01 0.01 20 6 -0.04 0.03 0.03 -0.01 -0.05 -0.04 0.02 0.02 -0.01 21 6 -0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 22 6 -0.01 0.01 -0.03 -0.00 0.04 0.05 -0.04 -0.03 0.02 23 1 0.00 0.00 -0.04 -0.00 0.06 0.07 -0.07 -0.03 0.03 24 1 -0.00 0.00 0.03 -0.01 -0.02 -0.02 -0.05 0.04 -0.02 25 1 -0.05 0.04 0.07 -0.02 -0.09 -0.09 0.04 0.05 -0.03 26 1 -0.08 0.03 0.02 -0.01 -0.04 -0.03 0.09 -0.01 0.00 27 1 -0.06 0.03 -0.05 -0.00 0.04 0.05 0.05 -0.07 0.06 28 6 0.03 -0.03 -0.01 -0.03 -0.04 0.01 0.01 0.08 0.16 29 6 0.01 -0.04 -0.00 -0.02 -0.04 0.01 0.09 0.01 0.15 30 6 0.00 -0.04 0.01 0.01 -0.01 0.00 0.09 -0.08 0.04 31 6 0.02 -0.03 0.03 0.02 0.01 0.00 0.01 -0.08 -0.05 32 6 0.05 -0.03 0.03 0.00 -0.00 0.00 -0.04 0.04 -0.03 33 6 0.05 -0.03 0.01 -0.02 -0.03 0.01 -0.04 0.12 0.08 34 1 0.07 -0.04 0.01 -0.03 -0.04 0.01 -0.08 0.19 0.09 35 1 0.06 -0.03 0.04 0.01 0.01 -0.00 -0.10 0.06 -0.11 36 1 0.02 -0.03 0.04 0.05 0.03 -0.00 -0.02 -0.15 -0.13 37 1 -0.02 -0.04 0.01 0.02 -0.00 0.00 0.15 -0.15 0.03 38 1 0.00 -0.04 -0.01 -0.03 -0.05 0.01 0.14 -0.02 0.23 39 6 -0.00 -0.04 -0.03 -0.03 -0.04 0.02 -0.10 0.06 -0.10 40 6 -0.03 -0.06 -0.02 -0.03 -0.04 0.01 -0.07 0.08 -0.11 41 6 -0.06 -0.06 0.01 -0.03 -0.04 -0.01 0.01 0.01 -0.01 42 6 -0.06 -0.02 0.02 -0.03 -0.05 -0.02 0.04 -0.08 0.07 43 6 -0.03 -0.00 -0.00 -0.03 -0.05 -0.01 -0.03 -0.07 -0.02 44 6 -0.01 -0.01 -0.03 -0.04 -0.05 0.01 -0.11 0.01 -0.12 45 1 0.01 0.00 -0.04 -0.05 -0.06 0.01 -0.16 0.01 -0.17 46 1 -0.03 0.03 0.00 -0.04 -0.06 -0.02 -0.02 -0.12 0.00 47 1 -0.08 -0.02 0.03 -0.03 -0.05 -0.04 0.10 -0.14 0.19 48 1 -0.08 -0.08 0.02 -0.02 -0.03 -0.01 0.05 0.02 0.02 49 1 -0.03 -0.09 -0.03 -0.03 -0.04 0.02 -0.08 0.13 -0.14 50 6 0.01 -0.05 -0.04 0.03 -0.01 -0.00 0.13 -0.10 -0.03 51 6 0.01 -0.03 0.00 0.03 -0.01 -0.01 0.10 -0.07 0.02 52 6 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 0.02 0.03 53 6 0.00 0.06 -0.03 -0.04 -0.02 -0.01 -0.07 0.08 -0.04 54 6 -0.00 0.04 -0.07 -0.01 -0.02 -0.00 0.01 0.04 -0.10 55 6 0.01 -0.02 -0.08 0.03 -0.01 -0.00 0.11 -0.05 -0.10 56 1 0.02 -0.03 -0.11 0.04 -0.01 -0.00 0.14 -0.08 -0.16 57 1 -0.01 0.06 -0.11 -0.02 -0.02 0.00 -0.03 0.08 -0.15 58 1 0.00 0.09 -0.03 -0.07 -0.03 -0.01 -0.18 0.14 -0.04 59 1 0.01 0.04 0.05 -0.02 -0.02 -0.02 -0.04 0.05 0.10 60 1 0.01 -0.05 0.03 0.04 -0.01 -0.02 0.12 -0.10 0.05 19 20 21 A A A Frequencies -- 213.2417 216.5155 227.0893 Red. masses -- 5.0948 5.0286 4.9153 Frc consts -- 0.1365 0.1389 0.1493 IR Inten -- 0.4548 3.4255 1.0969 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.01 -0.01 -0.01 -0.00 0.02 0.00 0.01 -0.01 2 8 -0.03 -0.00 -0.01 0.05 -0.08 0.16 -0.01 -0.07 0.06 3 6 0.03 -0.04 -0.01 0.01 -0.02 -0.03 -0.04 -0.04 0.04 4 6 0.02 0.03 -0.04 0.08 0.07 -0.04 -0.02 -0.03 0.02 5 6 -0.02 0.05 0.03 -0.01 0.07 -0.02 -0.00 -0.04 0.03 6 8 -0.06 0.11 0.05 -0.07 0.10 -0.00 -0.00 -0.05 0.03 7 8 -0.04 0.02 0.07 -0.07 0.04 0.01 -0.01 -0.04 0.03 8 6 -0.01 0.03 0.05 -0.03 0.06 0.03 0.00 -0.05 -0.00 9 6 -0.04 0.13 0.00 -0.02 0.08 0.03 0.01 -0.01 -0.02 10 1 -0.11 0.24 -0.01 -0.14 0.21 -0.03 -0.03 0.03 -0.03 11 1 -0.07 0.11 0.05 -0.06 -0.05 0.09 -0.01 -0.04 -0.00 12 1 0.06 0.14 -0.10 0.15 0.14 0.01 0.05 -0.00 -0.05 13 1 0.01 -0.00 0.05 -0.01 0.04 0.05 0.01 -0.06 -0.01 14 1 0.00 0.04 0.03 -0.03 0.10 0.02 0.01 -0.05 -0.00 15 1 -0.00 0.00 -0.03 0.09 0.07 -0.05 -0.02 -0.04 0.02 16 1 0.07 -0.06 -0.03 -0.09 -0.11 -0.08 -0.04 -0.07 0.03 17 6 0.04 -0.11 -0.02 0.03 -0.06 -0.13 -0.07 0.00 0.09 18 6 0.10 -0.12 -0.03 -0.00 -0.07 -0.14 -0.05 0.02 0.10 19 6 0.12 -0.03 0.01 -0.01 -0.01 -0.00 -0.04 0.00 0.00 20 6 0.12 0.04 0.06 0.02 0.05 0.11 -0.09 -0.01 -0.08 21 6 0.07 -0.02 0.01 0.05 -0.03 0.01 -0.12 0.04 -0.02 22 6 0.05 -0.11 -0.03 0.05 -0.09 -0.12 -0.13 0.05 0.07 23 1 0.03 -0.14 -0.06 0.09 -0.12 -0.16 -0.18 0.07 0.10 24 1 0.05 0.02 0.01 0.08 -0.03 0.06 -0.14 0.05 -0.05 25 1 0.13 0.12 0.12 0.02 0.14 0.25 -0.08 -0.04 -0.17 26 1 0.14 -0.01 0.03 -0.05 0.02 0.04 0.01 -0.01 -0.02 27 1 0.12 -0.17 -0.04 -0.03 -0.10 -0.20 -0.03 0.02 0.14 28 6 -0.11 -0.02 -0.02 0.12 0.05 -0.03 0.12 0.05 -0.11 29 6 -0.11 -0.01 -0.03 0.11 0.06 -0.02 0.09 0.11 -0.10 30 6 -0.05 0.05 -0.04 0.02 -0.02 0.01 -0.03 0.04 -0.03 31 6 -0.02 0.11 -0.05 -0.02 -0.10 0.05 -0.07 -0.07 0.04 32 6 -0.07 0.05 -0.05 0.07 -0.04 0.05 0.07 -0.04 0.03 33 6 -0.12 -0.01 -0.04 0.15 0.03 0.01 0.17 0.03 -0.05 34 1 -0.14 -0.02 -0.04 0.20 0.03 0.01 0.26 0.03 -0.05 35 1 -0.06 0.06 -0.05 0.07 -0.07 0.07 0.08 -0.08 0.09 36 1 0.05 0.18 -0.05 -0.11 -0.18 0.07 -0.18 -0.17 0.09 37 1 -0.01 0.07 -0.04 -0.04 -0.03 0.02 -0.10 0.06 -0.02 38 1 -0.12 -0.03 -0.03 0.12 0.09 -0.04 0.10 0.18 -0.15 39 6 -0.02 -0.05 0.11 -0.08 0.00 -0.03 -0.05 0.01 0.08 40 6 -0.01 -0.05 0.11 -0.06 0.02 -0.05 -0.01 0.03 0.08 41 6 -0.01 -0.02 0.01 -0.01 -0.02 -0.02 0.03 0.03 0.00 42 6 -0.04 -0.01 -0.10 0.01 -0.09 0.02 0.02 -0.01 -0.06 43 6 -0.03 -0.05 -0.01 -0.04 -0.09 -0.02 -0.01 -0.06 -0.00 44 6 -0.02 -0.08 0.10 -0.09 -0.04 -0.05 -0.05 -0.05 0.08 45 1 -0.03 -0.10 0.14 -0.13 -0.06 -0.07 -0.08 -0.08 0.10 46 1 -0.04 -0.05 -0.04 -0.03 -0.13 -0.01 -0.02 -0.10 -0.03 47 1 -0.06 0.03 -0.22 0.05 -0.13 0.08 0.04 -0.01 -0.14 48 1 -0.00 -0.00 -0.02 0.03 -0.00 -0.01 0.07 0.06 -0.02 49 1 0.01 -0.05 0.16 -0.07 0.05 -0.06 -0.00 0.06 0.12 50 6 0.14 0.03 -0.01 -0.08 0.07 0.02 0.11 0.07 -0.03 51 6 0.12 0.02 -0.04 -0.05 0.05 -0.02 0.12 0.05 -0.08 52 6 -0.03 -0.01 -0.04 0.02 -0.00 -0.03 0.00 0.01 -0.09 53 6 -0.11 -0.02 -0.03 0.04 -0.03 0.01 -0.10 -0.01 -0.07 54 6 0.04 -0.01 -0.01 -0.03 -0.01 0.04 0.02 0.01 -0.02 55 6 0.16 0.02 0.00 -0.09 0.05 0.05 0.14 0.05 -0.01 56 1 0.19 0.02 0.02 -0.09 0.06 0.07 0.19 0.06 0.02 57 1 0.02 -0.02 0.01 -0.03 -0.03 0.08 0.00 -0.01 0.01 58 1 -0.26 -0.03 -0.03 0.11 -0.06 0.00 -0.25 -0.03 -0.07 59 1 -0.10 -0.01 -0.06 0.06 -0.02 -0.06 -0.04 0.00 -0.12 60 1 0.16 0.03 -0.05 -0.06 0.07 -0.05 0.16 0.07 -0.11 22 23 24 A A A Frequencies -- 239.0748 245.0691 254.1784 Red. masses -- 5.4000 6.1214 4.8898 Frc consts -- 0.1819 0.2166 0.1861 IR Inten -- 0.9262 0.9385 0.2356 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.00 0.01 0.00 0.01 0.03 0.01 -0.03 -0.02 2 8 0.11 -0.12 0.13 0.10 -0.17 0.23 0.02 -0.06 0.06 3 6 0.01 0.00 -0.06 -0.04 -0.08 -0.01 -0.03 -0.05 0.03 4 6 -0.01 -0.05 -0.04 -0.05 -0.04 -0.04 -0.05 0.01 -0.01 5 6 0.00 -0.05 0.03 -0.01 -0.02 0.03 -0.03 0.03 -0.02 6 8 -0.01 -0.01 0.04 -0.01 0.03 0.05 -0.00 0.04 -0.01 7 8 0.02 -0.08 0.05 0.01 -0.06 0.06 -0.02 0.05 -0.01 8 6 0.03 -0.09 -0.01 0.02 -0.06 0.02 0.00 0.07 0.02 9 6 0.01 -0.01 -0.06 -0.01 0.04 -0.04 -0.02 0.04 0.04 10 1 -0.01 0.04 -0.04 -0.03 0.09 -0.01 0.09 -0.07 0.08 11 1 -0.01 0.03 -0.04 -0.03 0.10 -0.01 0.01 0.19 -0.01 12 1 0.02 -0.02 -0.14 0.00 0.02 -0.14 -0.18 -0.01 0.03 13 1 0.04 -0.12 -0.02 0.03 -0.09 0.01 0.01 0.08 0.05 14 1 0.04 -0.12 -0.02 0.03 -0.09 0.01 0.01 0.09 0.01 15 1 0.00 -0.10 -0.05 -0.06 -0.09 -0.03 -0.06 0.03 -0.00 16 1 -0.14 -0.06 -0.09 -0.15 -0.18 -0.06 -0.01 -0.08 0.01 17 6 0.07 0.15 -0.09 -0.02 0.00 -0.03 -0.06 -0.10 0.02 18 6 -0.04 0.16 -0.06 -0.06 -0.00 -0.03 -0.02 -0.13 -0.01 19 6 -0.11 0.03 -0.01 -0.07 0.00 -0.00 0.02 -0.03 0.00 20 6 -0.03 -0.09 0.00 -0.06 0.01 0.02 -0.02 0.08 0.03 21 6 0.09 -0.03 0.03 -0.04 -0.00 -0.00 -0.09 0.01 -0.02 22 6 0.14 0.11 -0.02 -0.03 0.00 -0.03 -0.11 -0.09 -0.03 23 1 0.24 0.14 -0.02 -0.03 -0.00 -0.04 -0.17 -0.12 -0.05 24 1 0.16 -0.10 0.07 -0.03 -0.01 0.01 -0.12 0.05 -0.04 25 1 -0.07 -0.20 0.01 -0.06 0.02 0.04 0.00 0.18 0.07 26 1 -0.21 0.01 -0.01 -0.08 0.00 0.00 0.08 -0.01 0.00 27 1 -0.11 0.24 -0.10 -0.08 0.00 -0.07 0.01 -0.18 -0.01 28 6 -0.04 0.05 -0.02 -0.08 -0.09 0.07 0.01 -0.03 -0.13 29 6 -0.05 0.08 -0.03 -0.06 -0.16 0.08 -0.05 0.02 -0.13 30 6 -0.06 0.08 -0.04 0.06 -0.06 0.04 -0.07 0.07 -0.05 31 6 -0.09 0.06 -0.06 0.13 0.04 0.01 -0.03 0.04 0.01 32 6 -0.08 0.06 -0.06 -0.02 -0.04 0.02 0.02 -0.03 -0.00 33 6 -0.06 0.07 -0.05 -0.11 -0.11 0.06 0.04 -0.06 -0.08 34 1 -0.06 0.10 -0.04 -0.17 -0.14 0.06 0.08 -0.10 -0.09 35 1 -0.08 0.05 -0.05 -0.03 -0.01 -0.02 0.05 -0.06 0.06 36 1 -0.11 0.04 -0.06 0.25 0.16 -0.01 -0.05 0.07 0.07 37 1 -0.04 0.07 -0.04 0.11 -0.05 0.04 -0.11 0.12 -0.04 38 1 -0.06 0.09 -0.05 -0.10 -0.23 0.10 -0.09 0.05 -0.19 39 6 -0.04 0.00 -0.05 0.01 0.10 -0.01 0.05 0.05 -0.08 40 6 -0.04 -0.00 -0.06 0.04 0.13 -0.02 0.05 0.06 -0.09 41 6 -0.02 -0.03 -0.02 0.08 0.11 0.01 0.04 0.05 -0.01 42 6 -0.00 -0.07 0.03 0.09 0.09 0.05 0.06 0.07 0.08 43 6 -0.02 -0.05 -0.02 0.05 0.08 0.02 0.06 0.10 0.01 44 6 -0.05 -0.02 -0.07 0.01 0.11 -0.02 0.06 0.11 -0.08 45 1 -0.07 -0.02 -0.10 0.01 0.11 -0.04 0.08 0.14 -0.12 46 1 -0.02 -0.06 -0.01 0.05 0.05 0.02 0.06 0.11 0.03 47 1 0.02 -0.10 0.09 0.12 0.06 0.10 0.06 0.05 0.18 48 1 -0.00 -0.02 -0.01 0.09 0.11 0.02 0.02 0.03 0.01 49 1 -0.05 0.01 -0.08 0.04 0.15 -0.01 0.04 0.06 -0.12 50 6 0.10 -0.04 0.06 0.01 0.06 -0.07 0.06 -0.13 0.04 51 6 0.10 -0.03 0.10 0.01 0.04 -0.13 0.06 -0.10 0.13 52 6 0.01 0.00 0.11 -0.01 0.01 -0.15 0.02 -0.01 0.15 53 6 -0.07 0.02 0.09 -0.01 -0.00 -0.13 -0.04 0.04 0.10 54 6 0.01 -0.00 0.06 0.02 0.02 -0.09 -0.00 -0.00 0.02 55 6 0.09 -0.04 0.06 0.02 0.06 -0.08 0.05 -0.10 0.01 56 1 0.11 -0.04 0.05 0.02 0.06 -0.07 0.05 -0.12 -0.04 57 1 -0.02 0.02 0.04 0.03 -0.00 -0.05 -0.03 0.04 -0.05 58 1 -0.17 0.04 0.09 -0.02 -0.03 -0.14 -0.10 0.10 0.10 59 1 -0.02 0.01 0.12 -0.03 0.00 -0.16 0.01 0.02 0.21 60 1 0.13 -0.05 0.12 0.01 0.07 -0.17 0.06 -0.14 0.19 25 26 27 A A A Frequencies -- 265.4996 270.0337 279.8598 Red. masses -- 4.6508 1.3561 4.7194 Frc consts -- 0.1932 0.0583 0.2178 IR Inten -- 3.1342 4.7355 1.0281 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.04 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 2 8 -0.05 0.06 -0.12 -0.00 0.02 0.01 -0.03 0.05 -0.04 3 6 0.01 0.01 -0.02 0.00 0.01 0.01 0.01 0.04 -0.00 4 6 -0.02 -0.02 -0.01 0.03 0.02 0.02 0.03 0.01 0.03 5 6 -0.01 -0.01 0.00 0.05 0.01 0.01 0.00 -0.01 0.01 6 8 0.00 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.01 7 8 -0.01 -0.03 0.01 0.08 0.03 -0.00 -0.03 0.00 -0.02 8 6 0.03 -0.02 0.00 -0.09 -0.02 -0.01 0.02 0.02 -0.01 9 6 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 10 1 0.10 -0.10 0.04 -0.33 0.33 -0.16 0.08 -0.12 0.03 11 1 0.02 0.15 -0.05 -0.08 -0.52 0.13 0.03 0.05 -0.03 12 1 -0.16 -0.06 -0.05 0.55 0.16 0.06 -0.10 -0.05 0.04 13 1 0.06 -0.03 0.02 -0.19 0.03 -0.11 0.04 0.01 0.02 14 1 0.05 0.00 -0.02 -0.15 -0.13 0.07 0.03 0.05 -0.03 15 1 -0.02 -0.01 -0.01 0.03 0.00 0.02 0.04 0.01 0.02 16 1 0.08 0.05 0.00 -0.00 0.02 0.02 -0.01 0.07 0.01 17 6 -0.00 -0.01 0.03 -0.01 0.00 0.00 0.05 0.05 -0.04 18 6 0.02 0.00 0.04 -0.01 0.00 -0.00 0.03 0.06 -0.04 19 6 0.03 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.01 20 6 0.02 -0.01 -0.03 -0.01 0.01 -0.00 0.04 -0.03 0.02 21 6 0.00 0.01 0.00 -0.01 0.00 -0.00 0.08 -0.02 0.02 22 6 -0.01 0.00 0.04 -0.01 0.00 -0.00 0.10 0.03 -0.01 23 1 -0.02 0.01 0.05 -0.01 0.00 -0.00 0.15 0.04 -0.01 24 1 -0.01 0.02 -0.01 -0.01 0.00 -0.00 0.11 -0.04 0.04 25 1 0.02 -0.03 -0.06 -0.01 0.01 0.00 0.03 -0.07 0.03 26 1 0.05 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 0.01 0.00 27 1 0.04 -0.00 0.07 -0.01 0.00 0.00 0.01 0.09 -0.04 28 6 -0.01 -0.08 -0.05 -0.01 -0.02 -0.02 0.02 -0.05 -0.08 29 6 -0.04 -0.12 -0.05 -0.02 -0.02 -0.02 -0.03 -0.06 -0.08 30 6 0.02 -0.03 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 31 6 0.11 0.03 0.04 0.01 0.02 0.00 0.06 0.02 0.04 32 6 0.05 -0.08 0.03 0.00 -0.01 0.00 0.05 -0.06 0.03 33 6 -0.00 -0.15 -0.01 -0.01 -0.03 -0.01 0.03 -0.11 -0.03 34 1 0.01 -0.21 -0.01 -0.01 -0.05 -0.01 0.06 -0.16 -0.04 35 1 0.06 -0.08 0.05 0.01 -0.02 0.01 0.07 -0.07 0.06 36 1 0.19 0.13 0.07 0.04 0.05 0.02 0.09 0.08 0.08 37 1 0.00 0.01 0.00 -0.02 0.02 -0.01 -0.05 0.03 -0.01 38 1 -0.08 -0.15 -0.05 -0.04 -0.03 -0.03 -0.06 -0.07 -0.10 39 6 -0.07 0.04 -0.07 -0.00 0.01 -0.01 -0.17 0.11 0.10 40 6 -0.08 0.05 -0.12 -0.00 0.01 -0.01 -0.05 0.19 0.13 41 6 -0.03 -0.00 -0.03 0.00 0.01 -0.00 0.08 0.15 0.04 42 6 0.01 -0.09 0.09 0.00 0.00 0.01 0.07 0.03 -0.04 43 6 -0.04 -0.05 -0.04 -0.00 0.00 -0.00 -0.06 -0.06 0.01 44 6 -0.10 0.01 -0.14 -0.01 0.01 -0.01 -0.18 0.01 0.09 45 1 -0.15 0.02 -0.22 -0.01 0.01 -0.02 -0.26 -0.05 0.11 46 1 -0.04 -0.07 -0.03 -0.00 0.00 -0.00 -0.06 -0.18 -0.04 47 1 0.07 -0.16 0.24 0.01 -0.00 0.02 0.15 0.00 -0.13 48 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.18 0.21 0.03 49 1 -0.10 0.09 -0.17 -0.00 0.01 -0.01 -0.05 0.30 0.19 50 6 0.04 0.15 0.06 0.01 -0.00 0.01 -0.01 -0.11 -0.01 51 6 0.07 0.13 0.00 0.01 -0.00 0.01 -0.03 -0.10 0.04 52 6 0.02 0.03 -0.01 0.00 -0.00 0.01 0.00 -0.02 0.05 53 6 -0.05 -0.04 0.08 -0.01 0.00 0.01 0.02 0.03 -0.01 54 6 0.00 -0.00 0.15 0.00 -0.00 0.01 -0.02 -0.00 -0.07 55 6 0.06 0.10 0.15 0.01 -0.00 0.01 -0.02 -0.08 -0.07 56 1 0.07 0.14 0.23 0.01 -0.01 0.00 -0.03 -0.11 -0.13 57 1 -0.02 -0.04 0.21 -0.00 0.00 0.00 -0.03 0.03 -0.12 58 1 -0.13 -0.11 0.07 -0.02 0.00 0.01 0.05 0.08 0.00 59 1 0.01 -0.01 -0.09 0.00 -0.00 0.01 0.02 0.01 0.11 60 1 0.10 0.17 -0.05 0.01 -0.01 0.01 -0.06 -0.13 0.09 28 29 30 A A A Frequencies -- 292.3968 352.1526 388.1140 Red. masses -- 5.1253 5.5587 4.2103 Frc consts -- 0.2582 0.4061 0.3737 IR Inten -- 3.4283 50.4599 1.6301 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.03 -0.04 -0.00 0.04 0.04 0.01 0.03 2 8 -0.03 -0.08 -0.11 -0.02 0.13 0.10 -0.00 0.02 0.03 3 6 -0.02 -0.10 -0.14 0.04 0.09 0.07 0.06 -0.03 -0.06 4 6 -0.07 -0.03 -0.22 0.23 0.17 0.03 0.29 0.07 -0.03 5 6 -0.02 0.04 -0.08 0.07 0.05 0.01 0.11 -0.01 -0.07 6 8 -0.06 0.27 0.01 -0.11 0.22 0.07 -0.00 -0.11 -0.11 7 8 0.09 -0.08 0.06 -0.05 -0.11 0.04 -0.05 -0.09 -0.02 8 6 -0.00 -0.11 0.04 0.08 -0.16 -0.13 0.01 -0.02 0.15 9 6 -0.02 0.07 -0.06 0.09 -0.21 -0.16 -0.05 0.16 0.08 10 1 -0.18 0.31 -0.06 0.16 -0.32 -0.16 -0.09 0.29 0.15 11 1 -0.08 0.02 0.02 0.12 -0.20 -0.20 -0.10 0.36 0.14 12 1 0.18 0.10 -0.27 -0.00 -0.22 -0.07 -0.07 0.11 -0.20 13 1 -0.06 -0.12 -0.03 0.16 -0.25 -0.11 0.06 -0.04 0.20 14 1 -0.01 -0.21 0.06 0.13 -0.13 -0.21 0.03 0.08 0.12 15 1 -0.05 -0.02 -0.22 0.23 0.21 0.03 0.37 0.09 -0.07 16 1 0.08 -0.19 -0.19 0.04 0.05 0.05 0.05 -0.09 -0.08 17 6 -0.01 -0.03 0.06 -0.01 -0.01 0.03 -0.01 -0.06 -0.02 18 6 0.05 0.02 0.12 -0.02 -0.03 0.01 -0.03 0.02 0.07 19 6 0.07 -0.00 0.02 -0.01 -0.01 -0.00 -0.03 0.02 0.03 20 6 0.04 -0.07 -0.08 -0.03 0.03 -0.00 -0.06 -0.03 -0.07 21 6 -0.00 0.02 0.02 -0.04 0.02 -0.01 -0.05 0.06 0.01 22 6 -0.01 0.03 0.11 -0.04 -0.01 -0.00 -0.04 0.04 0.03 23 1 -0.04 0.06 0.14 -0.07 -0.01 0.00 -0.09 0.08 0.08 24 1 -0.03 0.04 -0.01 -0.05 0.02 -0.02 -0.05 0.09 0.05 25 1 0.04 -0.14 -0.20 -0.02 0.06 0.01 -0.06 -0.08 -0.15 26 1 0.09 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.05 0.05 27 1 0.08 0.02 0.17 -0.02 -0.03 0.02 -0.03 0.08 0.12 28 6 0.02 0.01 0.02 0.01 -0.00 -0.03 0.03 0.03 -0.00 29 6 0.05 0.02 0.03 -0.03 -0.01 -0.03 -0.05 -0.02 -0.01 30 6 0.03 -0.02 0.01 -0.03 -0.00 -0.01 -0.04 -0.00 -0.01 31 6 -0.01 -0.05 0.00 0.01 0.03 0.00 0.01 0.07 -0.01 32 6 0.02 0.00 0.01 -0.00 -0.01 -0.00 -0.03 -0.01 -0.02 33 6 0.03 0.03 0.02 -0.01 -0.03 -0.02 -0.04 -0.02 -0.02 34 1 0.03 0.05 0.02 -0.02 -0.06 -0.02 -0.07 -0.04 -0.02 35 1 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.04 -0.04 -0.01 36 1 -0.04 -0.09 -0.01 0.04 0.07 0.02 0.06 0.12 -0.01 37 1 0.03 -0.03 0.01 -0.05 -0.00 -0.01 -0.05 -0.02 -0.01 38 1 0.07 0.03 0.04 -0.04 -0.02 -0.04 -0.08 -0.04 -0.02 39 6 -0.02 0.03 0.01 0.02 -0.02 -0.01 0.00 -0.00 0.01 40 6 0.01 0.05 0.02 0.01 -0.03 -0.01 -0.01 -0.01 -0.00 41 6 0.03 0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 42 6 0.03 0.03 -0.01 -0.02 -0.00 0.01 -0.01 -0.02 0.00 43 6 0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 44 6 -0.02 0.02 0.02 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 45 1 -0.03 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 -0.02 46 1 0.01 -0.03 0.00 -0.00 0.03 -0.00 -0.00 -0.01 -0.00 47 1 0.05 0.02 -0.02 -0.03 0.00 0.01 -0.01 -0.02 0.01 48 1 0.05 0.06 -0.00 -0.03 -0.03 0.00 -0.01 -0.00 -0.01 49 1 0.01 0.07 0.03 0.01 -0.04 -0.03 -0.01 -0.02 -0.00 50 6 -0.04 -0.04 0.01 -0.00 -0.02 0.00 0.02 -0.01 0.01 51 6 -0.06 -0.03 0.05 -0.01 -0.03 0.00 -0.06 -0.02 0.01 52 6 0.00 -0.01 0.06 -0.00 -0.01 0.00 0.01 -0.01 0.01 53 6 0.05 -0.00 0.05 0.00 0.00 -0.01 0.04 -0.00 -0.00 54 6 -0.03 -0.01 0.02 -0.01 0.00 -0.02 -0.05 -0.00 -0.01 55 6 -0.07 -0.03 0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 56 1 -0.09 -0.03 0.01 0.00 -0.02 -0.04 0.01 -0.01 -0.03 57 1 -0.04 -0.00 0.00 -0.01 0.00 -0.03 -0.09 -0.00 -0.01 58 1 0.12 0.01 0.05 0.01 0.02 -0.01 0.09 0.00 -0.00 59 1 0.03 -0.01 0.06 0.00 -0.00 0.02 0.03 -0.01 0.01 60 1 -0.08 -0.04 0.07 -0.02 -0.03 0.01 -0.11 -0.02 0.01 31 32 33 A A A Frequencies -- 399.1864 406.5772 410.2951 Red. masses -- 6.8295 3.0827 2.9478 Frc consts -- 0.6412 0.3002 0.2924 IR Inten -- 89.1818 7.3892 0.2682 Atom AN X Y Z X Y Z X Y Z 1 15 0.25 0.15 -0.01 -0.05 -0.02 -0.00 -0.01 -0.01 0.00 2 8 0.19 -0.02 -0.03 -0.04 0.01 0.00 -0.01 -0.00 -0.00 3 6 0.09 0.03 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 5 6 -0.06 0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 0.01 6 8 -0.01 0.05 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.01 7 8 0.03 0.02 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 8 6 -0.00 0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.01 -0.01 9 6 0.01 -0.04 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.00 10 1 0.02 -0.07 -0.05 0.00 -0.00 0.00 0.01 -0.02 -0.01 11 1 0.03 -0.09 -0.04 0.00 0.00 -0.00 0.01 -0.02 -0.01 12 1 0.02 -0.03 0.05 -0.00 -0.00 0.00 0.00 -0.00 0.02 13 1 -0.02 0.01 -0.06 0.00 -0.00 0.00 -0.00 0.01 -0.01 14 1 -0.01 -0.03 -0.03 0.00 0.01 -0.00 -0.00 0.00 -0.01 15 1 -0.09 0.01 0.01 0.03 -0.00 -0.00 0.00 -0.01 0.00 16 1 0.14 0.06 0.03 -0.03 -0.01 -0.01 -0.01 -0.00 0.00 17 6 -0.00 -0.00 0.09 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 18 6 -0.05 -0.08 0.02 0.01 0.01 -0.00 0.00 0.01 0.00 19 6 -0.04 -0.04 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 20 6 -0.08 0.08 0.02 0.02 -0.02 -0.00 0.00 -0.00 0.00 21 6 -0.08 0.01 -0.05 0.02 -0.00 0.01 0.00 0.01 0.01 22 6 -0.08 -0.04 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.01 23 1 -0.16 -0.10 -0.07 0.03 0.02 0.02 0.01 -0.01 -0.01 24 1 -0.09 -0.01 -0.09 0.02 0.00 0.02 0.00 0.01 0.02 25 1 -0.06 0.15 0.05 0.01 -0.03 -0.01 0.00 -0.00 0.00 26 1 0.03 -0.07 -0.07 -0.00 0.01 0.02 -0.00 -0.01 -0.01 27 1 -0.05 -0.12 -0.04 0.01 0.02 0.01 0.00 0.02 0.02 28 6 0.06 0.06 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 29 6 -0.09 -0.08 0.02 -0.12 -0.14 -0.01 0.02 0.02 0.00 30 6 0.02 0.04 0.01 0.15 0.16 0.01 -0.02 -0.02 -0.00 31 6 0.03 0.08 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 32 6 -0.09 -0.07 -0.02 -0.12 -0.15 0.00 0.02 0.02 -0.00 33 6 0.01 0.04 -0.00 0.15 0.16 0.01 -0.02 -0.02 -0.00 34 1 0.01 0.08 -0.00 0.32 0.34 0.02 -0.04 -0.05 -0.00 35 1 -0.19 -0.18 -0.02 -0.26 -0.30 -0.01 0.04 0.05 0.00 36 1 0.09 0.14 -0.02 -0.03 -0.05 0.01 -0.00 -0.00 -0.00 37 1 0.05 0.05 0.00 0.30 0.34 0.02 -0.04 -0.04 -0.00 38 1 -0.20 -0.19 0.00 -0.27 -0.31 -0.01 0.05 0.05 0.00 39 6 -0.04 0.06 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 40 6 -0.09 0.00 0.07 0.02 -0.01 0.01 0.05 -0.08 0.18 41 6 -0.05 -0.03 0.01 0.00 0.00 -0.01 -0.05 0.07 -0.18 42 6 -0.06 -0.10 -0.06 0.01 0.02 0.00 -0.00 0.01 -0.00 43 6 -0.03 -0.12 -0.00 0.01 0.01 0.02 0.05 -0.06 0.19 44 6 -0.07 -0.07 0.01 0.01 0.01 -0.01 -0.04 0.07 -0.18 45 1 -0.14 -0.12 0.02 0.03 0.03 -0.03 -0.10 0.16 -0.41 46 1 -0.03 -0.13 0.03 0.02 0.01 0.04 0.10 -0.14 0.39 47 1 -0.04 -0.11 -0.11 -0.00 0.02 -0.00 -0.01 0.01 -0.01 48 1 0.02 0.02 0.01 -0.01 0.00 -0.03 -0.11 0.14 -0.38 49 1 -0.08 -0.04 0.09 0.03 -0.02 0.03 0.11 -0.16 0.40 50 6 0.10 -0.05 -0.01 -0.02 0.01 -0.00 0.01 0.00 0.00 51 6 -0.10 -0.04 0.01 -0.03 0.01 -0.00 -0.05 0.01 -0.00 52 6 -0.03 -0.00 0.02 0.05 0.00 -0.00 0.05 -0.00 -0.00 53 6 0.12 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 54 6 -0.09 0.00 -0.02 -0.03 0.00 0.00 -0.05 0.00 0.00 55 6 -0.04 -0.04 -0.02 0.05 0.00 0.00 0.05 0.00 0.00 56 1 -0.10 -0.04 -0.03 0.13 0.00 0.01 0.10 0.00 0.01 57 1 -0.19 0.02 -0.05 -0.06 0.00 0.00 -0.11 0.00 0.00 58 1 0.26 0.03 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 59 1 -0.06 0.01 0.05 0.12 -0.00 -0.01 0.09 -0.00 -0.01 60 1 -0.21 -0.05 0.03 -0.07 0.01 -0.00 -0.12 0.01 -0.00 34 35 36 A A A Frequencies -- 415.1407 420.3131 438.0277 Red. masses -- 2.9859 3.0937 4.1641 Frc consts -- 0.3032 0.3220 0.4707 IR Inten -- 0.2881 0.2676 1.7880 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.01 -0.00 -0.00 0.02 0.05 -0.06 0.03 2 8 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.04 3 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.10 -0.12 4 6 0.00 -0.00 0.00 -0.02 -0.02 0.00 0.13 -0.04 -0.01 5 6 -0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.03 0.13 6 8 -0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.01 0.13 7 8 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.07 0.15 0.01 8 6 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.04 0.17 -0.14 9 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.02 -0.07 -0.01 10 1 0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.11 -0.27 -0.08 11 1 0.00 -0.00 -0.00 0.01 -0.05 -0.02 0.09 -0.26 -0.10 12 1 -0.00 -0.00 0.00 0.00 -0.01 0.05 -0.02 -0.03 0.34 13 1 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.02 0.15 -0.11 14 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.04 0.16 -0.13 15 1 0.01 -0.00 -0.00 0.01 -0.02 -0.02 0.24 -0.16 -0.07 16 1 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.05 -0.13 -0.13 17 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.11 -0.10 18 6 -0.01 -0.14 -0.15 0.01 0.02 0.01 0.01 0.03 0.05 19 6 0.02 0.15 0.16 0.01 -0.01 -0.01 0.01 0.04 0.05 20 6 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.08 -0.09 21 6 -0.01 -0.14 -0.15 0.01 0.01 0.02 -0.00 0.05 0.06 22 6 0.01 0.15 0.16 0.01 -0.01 -0.01 -0.01 0.02 0.04 23 1 0.03 0.31 0.33 0.02 -0.02 -0.02 -0.01 0.10 0.12 24 1 -0.03 -0.30 -0.33 0.01 0.03 0.03 -0.00 0.13 0.13 25 1 0.00 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 -0.16 -0.18 26 1 0.03 0.31 0.33 -0.00 -0.02 -0.02 0.03 0.11 0.13 27 1 -0.03 -0.31 -0.33 0.01 0.03 0.03 0.02 0.10 0.15 28 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.03 0.01 0.01 29 6 0.00 0.00 -0.00 0.03 0.03 -0.00 -0.03 0.00 0.01 30 6 -0.01 -0.00 -0.00 -0.03 -0.02 -0.00 -0.03 0.01 0.00 31 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.05 -0.02 32 6 0.00 0.00 -0.00 0.02 0.03 -0.00 -0.03 0.00 -0.02 33 6 -0.00 -0.01 -0.00 -0.03 -0.03 -0.00 -0.01 0.01 -0.02 34 1 -0.01 -0.01 -0.00 -0.05 -0.06 -0.00 -0.05 0.01 -0.02 35 1 0.00 0.00 0.00 0.06 0.07 -0.00 -0.04 -0.03 -0.01 36 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.02 37 1 -0.01 -0.01 -0.00 -0.05 -0.05 -0.01 -0.02 -0.02 0.00 38 1 0.00 0.01 -0.00 0.06 0.08 -0.00 -0.06 -0.01 -0.01 39 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.05 40 6 -0.00 -0.00 0.00 -0.01 0.02 -0.06 -0.00 0.02 -0.01 41 6 -0.00 0.00 -0.01 0.01 -0.02 0.04 0.01 0.02 -0.02 42 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 0.04 43 6 0.00 -0.00 0.00 -0.01 0.03 -0.06 -0.00 0.01 -0.02 44 6 -0.00 0.00 -0.01 0.02 -0.02 0.05 -0.01 0.01 -0.01 45 1 -0.00 0.00 -0.01 0.04 -0.04 0.11 -0.02 0.03 -0.04 46 1 0.00 -0.00 0.01 -0.03 0.05 -0.12 -0.01 0.01 -0.06 47 1 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.04 -0.02 0.07 48 1 -0.00 0.00 -0.01 0.02 -0.04 0.09 0.00 0.03 -0.05 49 1 0.00 -0.01 0.00 -0.03 0.04 -0.13 -0.01 0.03 -0.04 50 6 0.00 -0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.01 51 6 -0.02 -0.00 -0.00 -0.21 0.01 -0.01 0.02 0.01 -0.01 52 6 0.02 -0.00 -0.00 0.18 -0.01 -0.01 -0.05 -0.01 -0.02 53 6 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.03 -0.01 -0.02 54 6 -0.02 0.00 -0.00 -0.19 0.01 -0.01 0.01 0.00 -0.00 55 6 0.02 -0.00 -0.00 0.22 0.00 0.00 -0.05 0.02 -0.00 56 1 0.03 -0.00 -0.00 0.41 -0.01 0.01 -0.10 0.03 -0.00 57 1 -0.04 0.00 -0.00 -0.42 0.01 -0.00 0.02 -0.01 0.02 58 1 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.07 -0.02 -0.02 59 1 0.03 -0.00 0.00 0.39 -0.01 -0.01 -0.10 -0.01 -0.02 60 1 -0.04 -0.00 -0.00 -0.46 0.03 -0.01 0.04 0.02 -0.02 37 38 39 A A A Frequencies -- 450.2245 462.3450 499.0824 Red. masses -- 8.7019 5.0702 4.1984 Frc consts -- 1.0393 0.6386 0.6161 IR Inten -- 87.3367 20.8974 11.6543 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.22 0.26 -0.06 0.17 -0.08 -0.06 0.04 -0.04 2 8 -0.23 0.08 0.08 -0.02 -0.02 0.07 -0.08 0.01 0.06 3 6 -0.12 -0.06 -0.05 -0.01 -0.06 -0.05 -0.05 -0.00 0.01 4 6 -0.15 -0.06 -0.00 0.03 -0.02 -0.02 -0.02 0.03 0.00 5 6 -0.07 -0.01 -0.03 0.02 0.01 0.04 0.02 -0.00 0.01 6 8 0.02 0.01 -0.01 -0.02 -0.02 0.03 0.00 -0.03 0.00 7 8 0.04 -0.02 -0.01 -0.03 0.03 0.01 -0.01 -0.00 0.02 8 6 0.00 -0.03 0.02 -0.01 0.04 -0.03 0.00 -0.01 0.00 9 6 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 10 1 -0.02 0.05 0.01 0.02 -0.06 -0.02 0.00 -0.01 0.00 11 1 -0.02 0.03 0.01 0.02 -0.05 -0.02 0.00 -0.00 -0.00 12 1 0.01 0.00 -0.06 -0.01 -0.00 0.08 -0.00 -0.01 -0.00 13 1 -0.02 -0.02 -0.00 0.00 0.03 -0.02 0.01 -0.02 0.00 14 1 -0.00 -0.06 0.03 -0.01 0.05 -0.03 0.01 -0.01 -0.00 15 1 0.01 0.05 -0.07 0.03 -0.10 -0.03 -0.09 -0.03 0.03 16 1 -0.14 -0.06 -0.05 -0.04 -0.09 -0.07 -0.09 -0.03 0.00 17 6 -0.03 -0.02 -0.08 -0.00 -0.06 -0.06 -0.02 -0.02 -0.05 18 6 0.05 0.06 -0.01 0.00 0.01 0.01 0.02 0.02 -0.02 19 6 0.05 0.02 0.01 0.00 0.02 0.03 0.02 0.02 0.01 20 6 0.09 -0.07 -0.02 -0.00 -0.04 -0.04 0.03 -0.04 -0.01 21 6 0.06 -0.01 0.06 0.00 0.03 0.03 0.02 -0.00 0.03 22 6 0.05 -0.01 0.02 0.00 0.01 0.01 0.01 -0.00 0.01 23 1 0.13 0.02 0.03 0.01 0.05 0.06 0.05 0.04 0.04 24 1 0.05 0.05 0.10 0.01 0.07 0.08 0.01 0.04 0.06 25 1 0.08 -0.12 -0.04 -0.01 -0.08 -0.08 0.03 -0.05 -0.02 26 1 -0.01 0.05 0.05 0.01 0.07 0.08 -0.01 0.05 0.06 27 1 0.08 0.07 0.05 0.00 0.06 0.06 0.03 0.04 0.03 28 6 0.06 0.03 -0.08 0.04 0.13 -0.01 -0.06 -0.03 -0.03 29 6 0.01 -0.01 -0.09 0.03 -0.03 -0.02 0.02 -0.01 -0.03 30 6 -0.03 0.01 -0.02 0.00 -0.09 -0.01 0.03 0.01 -0.01 31 6 0.02 0.03 0.04 0.12 -0.00 0.04 0.00 -0.06 0.02 32 6 0.02 -0.05 0.02 -0.01 -0.05 0.04 0.03 0.01 0.02 33 6 0.05 -0.04 -0.06 -0.02 -0.04 0.05 0.01 -0.01 0.01 34 1 0.08 -0.10 -0.07 -0.03 -0.14 0.04 0.06 -0.00 0.01 35 1 0.01 -0.10 0.07 -0.08 -0.09 -0.00 0.06 0.06 0.01 36 1 0.03 0.05 0.07 0.17 0.05 0.04 -0.02 -0.08 0.03 37 1 -0.11 0.03 -0.01 -0.10 -0.14 -0.01 0.04 0.07 -0.01 38 1 -0.04 -0.04 -0.12 0.00 -0.12 0.04 0.05 0.02 -0.01 39 6 0.12 -0.03 0.13 -0.02 0.09 -0.22 -0.01 0.03 -0.11 40 6 -0.01 -0.05 -0.05 0.01 -0.05 0.02 0.02 -0.02 -0.02 41 6 -0.07 -0.03 -0.08 0.00 -0.07 0.09 0.01 -0.03 0.04 42 6 -0.03 -0.10 0.10 -0.07 0.03 -0.15 -0.02 0.03 -0.06 43 6 0.02 0.01 -0.07 0.04 -0.04 0.08 0.02 -0.00 0.04 44 6 0.08 -0.02 -0.08 0.06 -0.04 0.02 0.03 -0.00 0.00 45 1 0.03 0.01 -0.19 0.09 -0.09 0.18 0.06 -0.02 0.08 46 1 -0.00 0.12 -0.13 0.08 -0.06 0.25 0.04 -0.02 0.12 47 1 -0.03 -0.12 0.22 -0.12 0.09 -0.28 -0.04 0.06 -0.10 48 1 -0.11 0.01 -0.19 0.04 -0.13 0.24 0.02 -0.07 0.13 49 1 -0.03 -0.11 -0.15 0.04 -0.14 0.13 0.03 -0.05 0.03 50 6 -0.01 -0.08 0.05 -0.14 -0.03 -0.03 0.34 -0.00 -0.01 51 6 0.03 -0.13 -0.03 0.02 -0.03 0.03 0.00 0.02 0.00 52 6 -0.03 -0.04 -0.04 0.08 0.02 0.05 -0.16 0.01 0.00 53 6 0.00 0.04 -0.13 -0.11 0.02 0.06 0.21 -0.01 0.03 54 6 0.03 0.04 -0.11 0.06 -0.01 0.01 -0.14 -0.00 0.02 55 6 -0.03 -0.03 -0.09 0.04 -0.07 0.00 -0.04 0.01 0.02 56 1 -0.06 -0.07 -0.19 0.13 -0.07 0.01 -0.25 0.03 0.04 57 1 0.07 0.04 -0.11 0.15 0.02 -0.03 -0.40 0.01 0.01 58 1 0.01 0.08 -0.13 -0.22 0.04 0.06 0.37 -0.02 0.03 59 1 -0.05 0.01 0.07 0.19 0.02 0.06 -0.44 0.01 -0.02 60 1 0.07 -0.11 -0.06 0.09 -0.06 0.07 -0.20 0.03 0.01 40 41 42 A A A Frequencies -- 519.2479 544.5687 561.2493 Red. masses -- 4.3293 5.2189 3.4184 Frc consts -- 0.6877 0.9119 0.6344 IR Inten -- 70.7386 52.6967 0.6747 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.11 0.02 -0.09 0.09 -0.16 -0.02 0.03 0.04 2 8 -0.07 -0.03 -0.03 0.02 -0.04 0.03 -0.06 -0.05 -0.02 3 6 -0.06 0.00 0.04 0.02 -0.01 -0.00 -0.03 -0.06 -0.13 4 6 -0.05 -0.00 0.03 0.02 0.02 -0.04 0.11 -0.01 -0.10 5 6 -0.03 -0.01 -0.03 0.06 0.01 0.03 0.07 0.00 0.05 6 8 0.01 0.03 -0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.04 7 8 0.01 -0.01 -0.01 -0.03 0.01 0.02 -0.03 0.03 0.02 8 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 0.05 -0.03 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 10 1 -0.01 0.02 0.01 0.01 -0.02 -0.00 0.02 -0.05 -0.01 11 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.02 -0.05 -0.02 12 1 0.00 0.00 -0.03 -0.00 0.00 0.03 -0.01 0.01 0.10 13 1 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.03 -0.01 14 1 -0.00 -0.02 0.02 0.00 0.03 -0.02 -0.01 0.06 -0.04 15 1 -0.02 0.06 0.01 -0.10 -0.13 0.02 0.24 -0.14 -0.17 16 1 -0.08 0.00 0.04 0.02 -0.05 -0.03 0.03 -0.19 -0.20 17 6 -0.02 0.07 0.03 0.02 0.02 0.03 0.00 0.17 0.18 18 6 0.02 0.03 -0.02 -0.01 -0.00 0.01 -0.00 0.04 0.04 19 6 0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.00 -0.07 -0.10 20 6 0.04 0.01 0.05 -0.01 0.02 0.01 0.03 0.12 0.13 21 6 0.01 -0.04 -0.01 0.00 -0.01 -0.02 -0.00 -0.09 -0.09 22 6 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.03 0.05 23 1 0.05 -0.04 -0.04 -0.01 -0.01 -0.02 -0.01 -0.16 -0.15 24 1 0.00 -0.08 -0.06 0.00 -0.04 -0.05 -0.04 -0.30 -0.34 25 1 0.04 0.03 0.07 -0.01 0.02 0.02 0.02 0.11 0.13 26 1 -0.03 -0.06 -0.08 -0.00 -0.04 -0.04 -0.03 -0.31 -0.35 27 1 0.03 -0.02 -0.05 -0.02 -0.02 -0.03 -0.01 -0.17 -0.17 28 6 0.25 0.23 0.02 0.00 0.14 -0.01 -0.03 -0.02 -0.02 29 6 -0.01 0.02 0.02 0.02 -0.00 -0.01 0.00 -0.01 -0.02 30 6 -0.11 -0.09 0.00 0.01 -0.07 -0.03 0.01 0.01 -0.00 31 6 0.11 0.18 -0.01 0.12 -0.01 0.03 -0.01 -0.02 0.01 32 6 -0.11 -0.11 -0.03 -0.04 -0.04 0.05 0.01 0.01 0.01 33 6 0.02 0.02 -0.02 -0.01 0.03 0.08 -0.00 -0.01 -0.01 34 1 -0.17 -0.14 -0.02 -0.02 -0.06 0.07 0.03 0.00 -0.01 35 1 -0.30 -0.35 -0.02 -0.15 -0.08 -0.03 0.04 0.05 0.01 36 1 0.18 0.26 -0.01 0.14 0.00 0.03 -0.01 -0.03 0.01 37 1 -0.30 -0.34 -0.01 -0.10 -0.12 -0.03 0.03 0.06 0.00 38 1 -0.19 -0.17 -0.01 0.01 -0.10 0.06 0.02 0.01 -0.02 39 6 -0.02 -0.02 -0.05 0.08 -0.11 0.26 0.00 0.02 -0.03 40 6 0.02 -0.02 -0.02 0.02 -0.02 0.03 0.00 -0.00 -0.01 41 6 0.03 -0.02 0.01 -0.03 0.04 -0.13 0.00 -0.01 0.02 42 6 0.02 0.04 -0.02 0.04 -0.06 0.17 -0.01 0.00 -0.02 43 6 0.01 0.01 0.03 -0.03 0.05 -0.12 0.01 -0.00 0.01 44 6 0.00 0.02 0.01 0.02 -0.02 0.03 0.02 0.00 -0.01 45 1 0.04 0.03 0.04 -0.03 0.07 -0.18 0.02 -0.01 0.02 46 1 0.02 -0.02 0.05 -0.10 0.16 -0.39 0.02 -0.00 0.06 47 1 -0.00 0.05 -0.03 0.05 -0.08 0.23 -0.02 0.01 -0.02 48 1 0.01 -0.05 0.05 -0.11 0.14 -0.40 0.01 -0.03 0.05 49 1 0.03 -0.01 0.02 -0.03 0.04 -0.16 0.01 -0.03 0.01 50 6 0.07 0.02 0.02 0.04 -0.01 -0.09 0.01 -0.01 0.02 51 6 0.01 0.02 -0.01 -0.01 0.02 0.02 0.01 -0.02 0.00 52 6 -0.03 -0.01 -0.02 -0.02 0.03 0.04 -0.01 -0.01 0.00 53 6 0.04 -0.01 -0.01 0.03 -0.01 0.09 0.01 0.00 -0.02 54 6 -0.02 0.01 0.01 -0.03 -0.05 -0.00 -0.01 0.01 -0.01 55 6 0.00 0.04 0.01 0.01 -0.08 -0.01 -0.01 0.01 -0.00 56 1 -0.04 0.05 0.01 -0.02 -0.05 0.04 -0.01 0.00 -0.02 57 1 -0.08 -0.01 0.03 -0.07 -0.00 -0.07 -0.01 0.00 0.00 58 1 0.06 -0.02 -0.01 0.04 0.01 0.09 0.02 0.01 -0.02 59 1 -0.09 -0.01 -0.03 -0.05 0.01 -0.00 -0.03 -0.01 0.02 60 1 -0.04 0.04 -0.03 -0.04 -0.03 0.10 0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 619.9140 630.4041 632.0347 Red. masses -- 6.8953 6.3847 6.4056 Frc consts -- 1.5612 1.4949 1.5076 IR Inten -- 3.9288 1.1239 3.2207 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 0.02 0.04 0.03 -0.00 -0.01 -0.03 -0.02 0.02 2 8 -0.09 -0.07 -0.12 -0.04 -0.02 -0.01 0.03 0.01 0.00 3 6 0.16 -0.23 0.20 -0.04 -0.02 0.02 0.04 0.02 -0.03 4 6 0.03 -0.15 0.11 0.03 0.01 0.04 -0.02 -0.00 -0.03 5 6 0.03 -0.04 -0.05 0.02 0.01 -0.01 -0.01 -0.00 0.01 6 8 -0.05 0.14 0.02 -0.01 0.02 -0.01 0.01 -0.01 0.00 7 8 0.01 0.00 -0.09 -0.00 -0.01 -0.01 0.00 0.01 0.01 8 6 -0.01 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.01 0.03 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.01 0.04 0.03 -0.00 0.01 0.00 0.00 -0.01 -0.01 11 1 -0.01 0.04 0.03 -0.00 0.01 0.01 0.00 -0.01 -0.00 12 1 -0.01 0.03 0.03 0.00 0.00 -0.01 -0.00 0.00 0.01 13 1 -0.03 0.08 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 14 1 -0.03 0.08 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 15 1 -0.08 0.02 0.18 0.04 0.02 0.03 -0.03 -0.02 -0.03 16 1 0.21 -0.11 0.26 -0.08 -0.00 0.03 0.08 -0.00 -0.04 17 6 0.25 -0.01 0.02 -0.01 0.05 -0.04 -0.01 -0.07 0.06 18 6 0.02 -0.03 0.04 0.12 0.06 -0.05 -0.17 -0.06 0.06 19 6 -0.08 -0.12 0.10 0.06 -0.09 0.06 -0.09 0.13 -0.10 20 6 -0.25 0.06 -0.01 0.01 -0.04 0.06 0.00 0.06 -0.07 21 6 0.03 0.08 -0.10 -0.13 -0.06 0.05 0.18 0.07 -0.07 22 6 0.10 0.19 -0.17 -0.06 0.08 -0.06 0.09 -0.12 0.10 23 1 -0.05 0.16 -0.16 0.03 0.08 -0.08 -0.03 -0.13 0.12 24 1 0.22 -0.13 0.02 -0.10 -0.10 0.05 0.13 0.13 -0.09 25 1 -0.24 0.06 -0.02 0.06 0.07 -0.05 -0.08 -0.10 0.09 26 1 0.05 -0.13 0.06 -0.04 -0.12 0.05 0.03 0.15 -0.11 27 1 -0.18 0.14 -0.12 0.09 0.07 -0.08 -0.12 -0.10 0.11 28 6 -0.02 0.03 -0.04 -0.02 -0.00 0.08 0.02 0.00 -0.03 29 6 0.04 -0.04 -0.06 -0.13 0.11 0.08 0.05 -0.03 -0.02 30 6 0.02 -0.02 0.02 -0.05 0.06 -0.16 0.01 -0.03 0.06 31 6 0.02 -0.02 0.04 0.00 -0.01 -0.09 0.00 0.02 0.03 32 6 -0.04 0.03 0.04 0.15 -0.12 -0.08 -0.06 0.03 0.02 33 6 -0.02 0.02 -0.02 0.05 -0.06 0.15 -0.01 0.03 -0.06 34 1 0.04 -0.02 -0.03 -0.02 0.02 0.16 0.02 -0.00 -0.06 35 1 -0.04 0.04 0.04 0.13 -0.06 -0.14 -0.06 -0.00 0.05 36 1 0.04 -0.03 -0.01 -0.07 0.05 0.13 0.03 0.00 -0.05 37 1 -0.03 0.04 0.02 0.06 -0.01 -0.18 -0.04 -0.02 0.06 38 1 0.05 -0.04 -0.04 -0.10 0.09 0.13 0.03 -0.03 -0.05 39 6 -0.00 -0.01 -0.01 -0.02 0.01 0.02 0.03 -0.05 -0.02 40 6 0.01 -0.01 -0.02 -0.05 -0.02 0.01 0.14 0.03 -0.02 41 6 0.01 -0.01 -0.00 0.01 -0.05 -0.03 -0.01 0.12 0.05 42 6 0.01 0.02 -0.00 0.02 -0.01 -0.00 -0.04 0.05 0.03 43 6 0.01 0.01 0.00 0.06 0.02 -0.01 -0.15 -0.04 0.02 44 6 0.01 0.00 -0.00 -0.01 0.05 0.03 0.01 -0.12 -0.04 45 1 0.03 0.01 0.01 -0.04 0.03 0.03 0.09 -0.07 -0.04 46 1 0.01 0.01 0.01 0.06 -0.00 -0.03 -0.15 0.01 0.04 47 1 -0.00 0.02 0.01 -0.04 0.02 0.03 0.11 -0.03 -0.04 48 1 -0.01 -0.03 0.01 0.04 -0.03 -0.04 -0.10 0.07 0.05 49 1 0.01 -0.01 -0.01 -0.05 0.00 0.02 0.14 -0.01 -0.04 50 6 0.03 -0.02 0.05 -0.01 -0.09 -0.02 0.01 -0.09 0.01 51 6 0.02 -0.04 -0.02 -0.01 -0.12 -0.17 0.00 -0.14 -0.17 52 6 -0.02 -0.01 -0.02 0.00 0.19 -0.16 -0.00 0.16 -0.15 53 6 0.03 0.01 -0.05 0.00 0.10 0.02 0.01 0.09 -0.01 54 6 -0.02 0.05 0.02 -0.00 0.14 0.19 -0.01 0.15 0.18 55 6 0.02 0.02 0.02 -0.01 -0.17 0.14 0.00 -0.14 0.14 56 1 -0.02 0.00 -0.02 0.02 -0.21 0.05 -0.00 -0.19 0.03 57 1 -0.08 0.03 0.04 0.04 0.21 0.08 -0.01 0.20 0.11 58 1 0.02 -0.01 -0.05 0.03 -0.19 -0.01 0.02 -0.19 -0.04 59 1 -0.08 0.01 0.03 0.03 0.23 -0.06 -0.01 0.21 -0.04 60 1 -0.02 -0.02 -0.05 0.02 -0.19 -0.07 -0.00 -0.19 -0.09 46 47 48 A A A Frequencies -- 632.8395 633.7454 663.6248 Red. masses -- 6.4192 6.4356 6.7689 Frc consts -- 1.5147 1.5229 1.7564 IR Inten -- 0.0982 0.2807 27.7824 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.01 -0.02 -0.02 0.00 0.01 -0.09 -0.02 0.05 2 8 0.00 -0.01 0.01 -0.03 -0.00 0.01 0.18 0.13 0.02 3 6 -0.03 0.03 -0.01 0.04 -0.02 0.03 0.11 0.12 -0.17 4 6 0.01 0.03 0.00 -0.01 -0.02 0.01 -0.08 0.04 -0.20 5 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.08 -0.01 0.04 6 8 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.05 -0.11 0.01 7 8 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 0.03 0.09 8 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 10 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.06 -0.04 11 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.06 -0.03 12 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.06 13 1 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.03 14 1 0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 -0.04 -0.01 15 1 0.01 0.01 0.00 -0.03 0.01 0.02 -0.09 -0.08 -0.20 16 1 -0.05 0.02 -0.01 0.07 -0.03 0.02 0.25 0.02 -0.24 17 6 -0.03 0.02 -0.01 0.02 -0.07 0.07 0.07 -0.01 0.01 18 6 0.03 0.02 -0.02 -0.20 -0.07 0.07 0.05 -0.08 0.02 19 6 0.03 -0.01 0.00 -0.12 0.14 -0.11 0.04 -0.07 0.12 20 6 0.03 -0.02 0.01 -0.01 0.07 -0.07 -0.08 -0.02 -0.04 21 6 -0.04 -0.03 0.03 0.23 0.08 -0.09 -0.08 0.05 0.02 22 6 -0.03 -0.00 0.00 0.12 -0.11 0.09 -0.03 0.02 -0.07 23 1 0.01 0.00 0.00 -0.02 -0.12 0.12 -0.09 0.01 -0.07 24 1 -0.06 -0.01 0.02 0.19 0.12 -0.11 -0.02 0.03 0.10 25 1 0.05 0.01 -0.01 -0.11 -0.12 0.11 -0.04 0.05 -0.14 26 1 -0.02 -0.01 0.01 0.03 0.16 -0.13 0.12 -0.04 0.14 27 1 0.05 0.00 -0.01 -0.16 -0.09 0.11 -0.00 -0.04 -0.03 28 6 0.02 -0.02 -0.09 -0.02 0.02 0.05 -0.06 0.07 -0.03 29 6 0.15 -0.14 -0.07 -0.09 0.08 0.04 0.02 0.03 -0.07 30 6 0.06 -0.07 0.22 -0.04 0.04 -0.14 -0.02 -0.03 -0.09 31 6 -0.03 0.02 0.09 0.02 -0.02 -0.05 0.10 -0.03 0.03 32 6 -0.17 0.15 0.08 0.10 -0.09 -0.04 -0.03 -0.02 0.05 33 6 -0.07 0.06 -0.19 0.04 -0.04 0.12 0.00 0.05 0.07 34 1 0.03 0.00 -0.20 -0.01 -0.00 0.12 0.03 -0.03 0.06 35 1 -0.10 0.12 0.17 0.07 -0.06 -0.10 -0.14 -0.05 -0.04 36 1 0.07 -0.04 -0.17 -0.04 0.02 0.11 0.07 -0.03 0.07 37 1 -0.01 0.03 0.23 0.01 -0.00 -0.14 -0.15 -0.03 -0.09 38 1 0.12 -0.09 -0.15 -0.06 0.05 0.09 0.03 -0.04 0.00 39 6 -0.08 0.03 0.04 -0.07 0.03 0.03 -0.07 -0.08 -0.01 40 6 -0.19 -0.07 0.03 -0.18 -0.07 0.02 0.02 -0.06 -0.03 41 6 0.05 -0.20 -0.09 0.04 -0.19 -0.08 0.06 -0.08 -0.04 42 6 0.08 -0.04 -0.03 0.07 -0.03 -0.03 0.06 0.07 0.01 43 6 0.21 0.07 -0.03 0.20 0.07 -0.02 -0.03 0.03 0.03 44 6 -0.04 0.19 0.09 -0.04 0.18 0.07 -0.09 0.05 0.04 45 1 -0.13 0.13 0.08 -0.12 0.12 0.08 -0.04 0.09 0.03 46 1 0.20 -0.04 -0.09 0.20 -0.03 -0.06 -0.04 -0.09 -0.02 47 1 -0.14 0.08 0.07 -0.14 0.08 0.06 0.01 0.10 0.01 48 1 0.14 -0.14 -0.11 0.13 -0.14 -0.08 -0.02 -0.13 -0.05 49 1 -0.19 0.04 0.06 -0.17 0.03 0.05 0.02 0.07 -0.00 50 6 -0.00 -0.04 -0.03 0.00 0.01 0.02 -0.00 -0.02 0.17 51 6 -0.01 -0.04 -0.08 0.00 0.00 0.02 0.01 -0.13 0.01 52 6 0.01 0.10 -0.07 -0.00 -0.04 0.02 -0.02 -0.11 -0.01 53 6 -0.01 0.04 0.03 0.00 -0.01 -0.02 0.02 0.02 -0.16 54 6 0.00 0.05 0.09 -0.00 -0.01 -0.02 -0.01 0.12 0.03 55 6 -0.00 -0.09 0.06 0.00 0.03 -0.02 0.02 0.11 0.05 56 1 -0.00 -0.10 0.03 -0.00 0.03 -0.02 0.01 0.06 -0.08 57 1 0.02 0.09 0.02 -0.01 -0.02 0.00 -0.06 0.03 0.17 58 1 -0.00 -0.09 0.01 0.00 0.03 -0.02 0.02 0.01 -0.16 59 1 0.03 0.11 -0.04 -0.02 -0.03 0.02 -0.06 -0.04 0.16 60 1 -0.00 -0.09 -0.02 -0.01 0.02 -0.01 -0.00 -0.05 -0.10 49 50 51 A A A Frequencies -- 684.8039 690.3417 708.7354 Red. masses -- 6.6062 6.5826 2.3198 Frc consts -- 1.8253 1.8483 0.6865 IR Inten -- 11.1661 41.0036 34.6006 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.05 -0.04 0.09 0.08 -0.00 -0.01 0.01 -0.03 2 8 0.09 -0.10 -0.10 0.00 -0.07 -0.04 -0.02 0.00 0.01 3 6 -0.06 -0.00 0.07 -0.05 -0.03 0.06 0.00 0.00 0.00 4 6 0.06 -0.03 0.12 0.05 -0.05 0.13 -0.01 0.02 -0.02 5 6 0.08 0.00 -0.02 0.06 -0.00 -0.02 0.01 0.01 0.01 6 8 -0.04 0.06 -0.01 -0.04 0.07 0.00 0.00 -0.01 -0.01 7 8 -0.01 -0.02 -0.07 -0.00 -0.02 -0.08 -0.01 0.00 0.02 8 6 -0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 9 6 -0.00 0.01 0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 10 1 -0.02 0.05 0.03 -0.02 0.05 0.03 0.00 -0.01 -0.01 11 1 -0.01 0.05 0.02 -0.01 0.05 0.03 0.00 -0.01 -0.01 12 1 0.00 0.00 -0.05 0.00 0.00 -0.05 -0.00 -0.00 0.00 13 1 -0.00 0.02 0.03 -0.01 0.02 0.02 0.01 -0.01 0.00 14 1 -0.00 0.04 0.00 -0.01 0.03 0.01 0.00 -0.00 -0.00 15 1 0.05 -0.01 0.13 0.12 0.02 0.10 -0.07 -0.02 0.01 16 1 -0.12 0.16 0.15 -0.12 0.09 0.13 0.00 -0.02 -0.01 17 6 -0.10 0.03 -0.02 -0.08 0.01 -0.02 0.01 -0.01 -0.01 18 6 -0.01 0.06 -0.06 -0.01 0.07 -0.03 0.00 -0.00 0.01 19 6 0.00 0.07 -0.07 -0.00 0.05 -0.08 -0.00 -0.02 -0.00 20 6 0.11 -0.03 0.01 0.09 -0.01 0.03 -0.01 0.01 0.00 21 6 -0.03 -0.05 0.05 -0.02 -0.06 0.02 0.01 -0.00 -0.02 22 6 -0.05 -0.06 0.06 -0.03 -0.03 0.06 0.01 0.01 -0.00 23 1 0.04 -0.04 0.07 0.04 -0.01 0.07 0.00 0.04 0.03 24 1 -0.11 0.05 0.01 -0.09 0.01 -0.03 0.02 0.01 0.02 25 1 0.10 -0.02 0.06 0.08 -0.01 0.07 -0.01 0.04 0.04 26 1 -0.11 0.09 -0.03 -0.10 0.05 -0.06 0.01 0.01 0.02 27 1 0.06 0.02 0.03 0.05 0.04 0.04 -0.00 0.04 0.04 28 6 -0.11 0.10 -0.06 -0.04 0.06 -0.03 0.09 0.06 0.01 29 6 0.01 -0.01 -0.12 -0.02 -0.03 -0.06 -0.05 -0.05 0.02 30 6 0.03 -0.02 -0.12 0.04 0.02 -0.07 0.08 0.09 0.04 31 6 0.10 -0.10 0.06 0.03 -0.08 0.03 -0.07 -0.03 -0.01 32 6 -0.06 0.06 0.11 -0.00 0.06 0.05 0.09 0.08 -0.02 33 6 -0.07 0.06 0.10 -0.06 -0.00 0.06 -0.04 -0.07 -0.02 34 1 0.02 -0.05 0.09 -0.01 -0.04 0.05 -0.28 -0.30 -0.03 35 1 -0.15 0.13 -0.05 -0.01 0.14 -0.03 -0.06 -0.12 0.01 36 1 0.10 -0.11 0.06 0.02 -0.08 0.03 -0.32 -0.32 -0.03 37 1 -0.10 0.10 -0.10 0.01 0.12 -0.06 -0.06 -0.12 0.02 38 1 0.07 -0.07 -0.01 0.01 -0.06 0.00 -0.29 -0.29 -0.01 39 6 0.07 0.12 0.02 -0.13 -0.22 -0.05 -0.00 0.01 -0.03 40 6 -0.07 0.08 0.06 0.15 -0.14 -0.09 0.01 -0.01 0.03 41 6 -0.09 0.08 0.04 0.15 -0.11 -0.09 -0.01 0.02 -0.03 42 6 -0.07 -0.13 -0.02 0.14 0.23 0.05 0.00 -0.01 0.03 43 6 0.10 -0.03 -0.05 -0.21 0.05 0.07 -0.01 0.01 -0.04 44 6 0.11 -0.03 -0.02 -0.20 0.03 0.06 0.01 -0.01 0.03 45 1 0.01 -0.10 -0.02 0.00 0.14 0.07 0.03 -0.04 0.09 46 1 0.10 0.13 0.00 -0.22 -0.24 -0.03 0.00 0.01 -0.01 47 1 -0.06 -0.14 -0.00 0.15 0.21 0.06 0.02 -0.04 0.10 48 1 0.06 0.17 0.03 -0.12 -0.28 -0.08 -0.00 0.01 -0.01 49 1 -0.07 -0.06 0.03 0.16 0.06 -0.01 0.02 -0.04 0.09 50 6 -0.01 -0.02 0.17 0.00 0.00 0.02 0.09 -0.01 0.04 51 6 0.00 -0.13 0.02 -0.01 -0.01 0.02 -0.06 -0.03 0.00 52 6 -0.01 -0.13 0.00 0.01 -0.03 0.02 0.09 -0.03 0.00 53 6 0.01 0.02 -0.17 -0.02 -0.00 -0.02 -0.05 0.00 -0.04 54 6 -0.00 0.14 0.05 0.02 0.01 -0.01 0.09 0.03 0.02 55 6 0.01 0.13 0.06 -0.02 0.02 -0.01 -0.07 0.03 0.01 56 1 0.03 0.07 -0.08 0.00 0.02 -0.01 -0.26 0.03 -0.03 57 1 -0.01 0.02 0.21 0.05 -0.01 0.01 -0.06 0.01 0.06 58 1 0.02 0.00 -0.17 -0.01 0.03 -0.02 -0.31 0.00 -0.04 59 1 -0.00 -0.05 0.18 0.05 -0.02 0.04 -0.06 -0.01 0.05 60 1 0.02 -0.05 -0.10 -0.00 0.01 -0.02 -0.28 -0.01 -0.02 52 53 54 A A A Frequencies -- 711.5028 712.9850 713.6238 Red. masses -- 2.5317 2.5736 1.9681 Frc consts -- 0.7551 0.7708 0.5905 IR Inten -- 16.7737 14.0217 7.6623 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.03 0.04 0.01 -0.02 0.02 0.01 -0.02 0.01 2 8 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 3 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.02 4 6 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 5 6 -0.04 -0.02 -0.00 -0.00 0.00 0.00 -0.05 -0.01 -0.00 6 8 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 7 8 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 11 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 14 1 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 15 1 0.09 0.05 -0.04 -0.00 0.01 0.00 0.02 0.04 -0.02 16 1 0.02 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.02 17 6 0.01 0.03 0.03 0.00 0.02 0.02 0.00 -0.08 -0.08 18 6 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 0.04 0.06 19 6 0.00 0.03 0.04 0.00 0.02 0.03 -0.01 -0.10 -0.09 20 6 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.01 0.05 0.05 21 6 0.00 0.04 0.04 0.00 0.02 0.02 -0.01 -0.09 -0.11 22 6 -0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.01 0.05 0.05 23 1 -0.02 -0.13 -0.13 -0.01 -0.08 -0.09 0.02 0.34 0.35 24 1 -0.00 -0.04 -0.05 0.00 -0.03 -0.03 0.02 0.12 0.13 25 1 -0.02 -0.13 -0.15 -0.01 -0.09 -0.10 0.03 0.37 0.39 26 1 0.00 -0.05 -0.05 -0.00 -0.04 -0.04 0.03 0.12 0.14 27 1 -0.01 -0.13 -0.14 -0.01 -0.08 -0.09 0.03 0.32 0.37 28 6 0.04 0.11 -0.02 -0.05 0.00 -0.02 -0.01 0.03 -0.01 29 6 -0.04 -0.05 -0.05 0.01 0.02 -0.04 -0.00 -0.00 -0.03 30 6 0.08 0.08 -0.05 -0.02 -0.02 -0.05 0.01 0.01 -0.03 31 6 -0.01 -0.08 0.02 0.04 -0.01 0.02 0.02 -0.02 0.01 32 6 0.05 0.10 0.04 -0.04 -0.01 0.03 -0.00 0.02 0.02 33 6 -0.07 -0.04 0.03 -0.00 0.04 0.03 -0.02 0.01 0.02 34 1 -0.21 -0.27 0.02 0.05 0.05 0.03 -0.03 -0.04 0.02 35 1 -0.12 -0.03 -0.02 -0.04 0.04 -0.02 -0.05 0.01 -0.01 36 1 -0.23 -0.32 0.01 0.09 0.04 0.03 -0.02 -0.06 0.01 37 1 -0.12 -0.04 -0.05 -0.03 0.05 -0.04 -0.04 0.00 -0.03 38 1 -0.22 -0.29 -0.02 0.08 0.05 -0.00 -0.02 -0.05 -0.01 39 6 0.02 -0.01 0.05 0.03 -0.03 0.10 0.01 -0.01 0.03 40 6 -0.01 0.02 -0.03 -0.02 0.03 -0.07 -0.01 0.01 -0.02 41 6 0.01 -0.01 0.06 0.02 -0.03 0.11 0.00 -0.01 0.04 42 6 -0.01 0.00 -0.04 -0.02 0.02 -0.06 -0.01 0.00 -0.02 43 6 0.02 -0.02 0.05 0.03 -0.04 0.10 0.02 -0.02 0.04 44 6 -0.00 0.01 -0.04 -0.01 0.02 -0.07 -0.00 0.01 -0.02 45 1 -0.04 0.06 -0.18 -0.09 0.12 -0.34 -0.03 0.04 -0.12 46 1 -0.00 0.03 -0.04 -0.02 0.04 -0.10 -0.00 0.02 -0.03 47 1 -0.05 0.06 -0.19 -0.10 0.14 -0.38 -0.04 0.04 -0.13 48 1 -0.00 0.03 -0.03 -0.02 0.04 -0.08 -0.00 0.02 -0.02 49 1 -0.05 0.06 -0.16 -0.09 0.12 -0.32 -0.03 0.04 -0.10 50 6 -0.08 0.01 -0.05 0.12 -0.00 -0.02 -0.01 0.00 -0.02 51 6 0.06 0.04 -0.01 -0.09 0.02 -0.01 0.01 0.01 -0.01 52 6 -0.08 0.05 -0.01 0.12 0.03 -0.01 -0.01 0.02 -0.01 53 6 0.05 -0.01 0.05 -0.08 -0.00 0.02 0.00 -0.00 0.02 54 6 -0.08 -0.04 -0.02 0.11 -0.02 -0.00 -0.01 -0.01 -0.00 55 6 0.07 -0.05 -0.02 -0.10 -0.02 -0.01 0.01 -0.01 -0.00 56 1 0.20 -0.04 0.03 -0.29 0.00 0.00 0.03 -0.01 0.01 57 1 0.02 -0.00 -0.07 -0.01 -0.00 -0.03 0.01 -0.00 -0.02 58 1 0.25 -0.01 0.06 -0.35 -0.01 0.02 0.04 -0.01 0.02 59 1 0.04 0.02 -0.07 -0.04 0.02 -0.04 0.01 0.01 -0.02 60 1 0.24 0.01 0.03 -0.33 0.02 0.02 0.04 0.00 0.01 55 56 57 A A A Frequencies -- 717.0485 752.9781 758.2685 Red. masses -- 2.9045 2.5410 1.6669 Frc consts -- 0.8799 0.8488 0.5647 IR Inten -- 33.1245 87.9527 42.1355 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.05 0.07 -0.06 0.02 0.06 0.02 0.00 -0.01 2 8 -0.00 0.02 -0.00 0.12 0.04 -0.03 -0.03 -0.02 -0.01 3 6 0.01 0.01 -0.02 0.03 0.02 -0.03 -0.01 -0.01 0.02 4 6 0.02 0.01 -0.00 -0.02 -0.11 0.01 -0.03 0.03 -0.02 5 6 -0.09 -0.03 -0.01 0.14 -0.02 0.00 0.09 0.06 0.01 6 8 0.03 0.00 0.00 -0.05 0.04 0.03 -0.02 -0.02 -0.02 7 8 0.02 0.01 0.01 -0.01 -0.03 -0.09 -0.02 -0.00 0.03 8 6 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.01 0.00 9 6 0.00 -0.00 -0.00 -0.01 0.02 0.03 0.00 -0.01 -0.01 10 1 -0.00 -0.01 -0.01 -0.01 0.05 0.05 0.01 -0.01 0.00 11 1 -0.01 -0.01 0.01 -0.00 0.04 0.02 0.02 -0.02 -0.03 12 1 -0.00 0.00 0.01 0.00 0.02 -0.01 0.01 -0.01 -0.00 13 1 -0.02 0.01 -0.02 0.00 0.04 0.03 0.03 -0.03 0.03 14 1 -0.01 -0.02 0.02 -0.00 0.07 -0.02 0.02 -0.00 -0.03 15 1 0.13 0.12 -0.06 -0.06 -0.24 0.03 -0.12 -0.06 0.03 16 1 0.02 -0.02 -0.04 0.07 0.13 0.02 -0.01 -0.02 0.02 17 6 0.01 -0.00 0.00 -0.02 0.01 0.00 0.01 0.01 0.01 18 6 0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.01 -0.01 19 6 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.00 -0.01 0.01 20 6 -0.01 0.00 -0.00 0.03 -0.01 -0.00 -0.01 -0.01 -0.01 21 6 0.00 0.01 -0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 22 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 0.01 0.00 -0.02 23 1 -0.01 -0.01 -0.02 -0.01 0.00 0.05 0.01 0.02 0.00 24 1 0.01 -0.01 -0.01 -0.07 0.07 0.05 0.03 0.04 0.05 25 1 -0.01 -0.01 -0.02 0.04 0.06 0.05 -0.01 0.04 0.05 26 1 0.02 -0.02 -0.01 -0.03 0.07 0.04 0.01 0.04 0.05 27 1 -0.01 -0.02 -0.01 0.02 0.03 0.03 -0.00 0.02 0.01 28 6 -0.07 0.05 -0.04 -0.04 -0.06 0.00 -0.05 -0.05 -0.00 29 6 0.01 0.01 -0.09 0.03 0.03 0.01 0.03 0.03 -0.00 30 6 -0.00 -0.01 -0.11 -0.00 0.01 0.01 0.00 0.00 -0.01 31 6 0.07 -0.06 0.04 0.02 0.05 -0.00 0.04 0.04 0.00 32 6 -0.05 0.02 0.07 0.02 -0.01 -0.02 -0.00 0.01 0.01 33 6 -0.04 0.04 0.07 0.05 0.02 -0.02 0.02 0.03 0.01 34 1 0.04 0.01 0.06 -0.08 -0.09 -0.02 -0.06 -0.07 0.00 35 1 -0.09 0.09 -0.03 -0.17 -0.26 0.00 -0.20 -0.20 -0.01 36 1 0.09 -0.03 0.06 -0.20 -0.18 -0.00 -0.17 -0.20 -0.01 37 1 -0.09 0.10 -0.09 -0.19 -0.23 0.00 -0.20 -0.20 -0.01 38 1 0.06 -0.01 -0.02 -0.08 -0.08 -0.00 -0.07 -0.08 -0.01 39 6 -0.02 0.04 -0.08 0.01 -0.01 0.03 0.02 -0.03 0.07 40 6 0.00 -0.01 0.05 -0.01 0.01 -0.02 -0.01 0.02 -0.04 41 6 -0.03 0.04 -0.09 -0.00 -0.01 -0.00 0.00 0.00 0.00 42 6 0.00 -0.02 0.03 -0.01 0.00 -0.03 -0.01 0.03 -0.06 43 6 -0.02 0.03 -0.10 0.01 0.00 -0.00 -0.00 -0.00 0.00 44 6 0.02 -0.02 0.04 -0.01 0.02 -0.02 -0.02 0.02 -0.05 45 1 0.10 -0.15 0.37 0.00 -0.02 0.05 0.02 -0.03 0.10 46 1 0.06 -0.07 0.22 0.04 -0.05 0.13 0.07 -0.12 0.29 47 1 0.11 -0.17 0.42 0.01 -0.04 0.11 0.07 -0.09 0.24 48 1 0.06 -0.06 0.21 0.04 -0.05 0.12 0.07 -0.11 0.28 49 1 0.09 -0.13 0.35 0.00 0.00 0.05 0.02 -0.03 0.08 50 6 0.05 0.01 -0.08 -0.05 0.00 -0.03 0.05 -0.00 0.00 51 6 -0.03 0.08 -0.02 0.04 0.03 -0.01 -0.04 -0.00 0.00 52 6 0.05 0.08 -0.02 0.02 0.04 -0.01 -0.02 -0.01 0.00 53 6 -0.03 -0.01 0.09 0.06 -0.00 0.04 -0.06 0.00 -0.01 54 6 0.04 -0.07 -0.02 0.01 -0.03 -0.02 -0.01 0.00 0.00 55 6 -0.05 -0.06 -0.03 0.04 -0.04 -0.02 -0.03 0.00 -0.00 56 1 -0.11 -0.03 0.03 -0.15 -0.01 -0.00 0.12 -0.01 0.00 57 1 0.00 -0.01 -0.11 -0.34 0.01 -0.07 0.32 -0.01 0.01 58 1 -0.14 -0.02 0.08 -0.32 0.00 0.03 0.31 -0.00 -0.00 59 1 -0.02 0.04 -0.12 -0.36 0.02 -0.06 0.36 -0.01 0.01 60 1 -0.14 0.04 0.04 -0.18 0.02 0.02 0.17 -0.01 -0.00 58 59 60 A A A Frequencies -- 767.0255 770.4746 775.8696 Red. masses -- 1.8077 2.1846 2.3047 Frc consts -- 0.6266 0.7641 0.8174 IR Inten -- 26.8187 13.9251 24.6879 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.00 -0.04 -0.01 0.06 0.04 0.00 0.01 2 8 0.01 -0.02 -0.02 0.05 0.03 -0.01 -0.06 -0.07 -0.04 3 6 -0.00 0.01 0.00 0.01 0.02 -0.02 -0.03 -0.03 0.04 4 6 -0.02 0.01 -0.02 -0.05 -0.06 -0.03 0.02 0.07 -0.02 5 6 0.06 0.03 0.01 0.13 0.00 0.01 0.01 0.07 0.00 6 8 -0.01 -0.02 -0.01 -0.04 0.01 0.02 0.01 -0.04 -0.04 7 8 -0.01 0.00 0.02 -0.02 -0.02 -0.04 -0.02 0.01 0.08 8 6 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 9 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 10 1 0.01 -0.00 0.01 0.00 0.03 0.05 0.02 -0.04 -0.03 11 1 0.02 -0.02 -0.03 0.01 0.01 -0.01 0.02 -0.05 -0.04 12 1 0.01 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 0.02 13 1 0.02 -0.01 0.02 0.01 0.02 0.04 0.03 -0.05 0.01 14 1 0.02 0.00 -0.03 0.01 0.05 -0.04 0.02 -0.04 -0.02 15 1 -0.07 -0.05 -0.00 -0.07 -0.19 -0.02 0.02 0.10 -0.03 16 1 0.02 -0.01 -0.00 0.06 0.04 -0.01 -0.01 -0.11 0.00 17 6 0.01 0.04 0.04 0.00 0.05 0.05 0.01 0.11 0.11 18 6 -0.00 -0.02 -0.02 -0.00 -0.02 -0.03 -0.00 -0.04 -0.06 19 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.01 -0.03 -0.03 0.00 -0.03 -0.04 -0.01 -0.07 -0.07 21 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 22 6 -0.00 -0.02 -0.02 -0.01 -0.03 -0.02 0.01 -0.04 -0.06 23 1 0.00 0.03 0.03 -0.01 0.03 0.05 0.02 0.05 0.03 24 1 0.02 0.13 0.14 -0.00 0.17 0.17 0.05 0.28 0.31 25 1 0.01 0.12 0.13 0.02 0.17 0.17 0.02 0.27 0.31 26 1 0.01 0.13 0.14 0.01 0.16 0.17 0.02 0.28 0.31 27 1 0.00 0.03 0.03 0.01 0.04 0.04 -0.00 0.05 0.04 28 6 0.09 0.10 0.01 0.04 0.04 0.00 -0.05 -0.04 -0.01 29 6 -0.04 -0.05 0.00 -0.02 -0.02 -0.01 0.02 0.02 -0.01 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 31 6 -0.05 -0.06 -0.00 -0.02 -0.02 0.00 0.03 0.02 0.01 32 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 33 6 -0.04 -0.05 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.01 34 1 0.07 0.08 0.01 0.03 0.03 -0.00 -0.02 -0.02 0.01 35 1 0.26 0.29 0.01 0.11 0.11 0.01 -0.12 -0.10 -0.01 36 1 0.23 0.26 0.01 0.09 0.11 0.02 -0.08 -0.11 0.00 37 1 0.26 0.28 0.02 0.09 0.12 -0.00 -0.12 -0.10 -0.02 38 1 0.07 0.07 0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.00 39 6 0.03 -0.04 0.10 -0.02 0.04 -0.09 -0.02 0.02 -0.06 40 6 -0.01 0.02 -0.05 0.01 -0.02 0.04 0.01 -0.01 0.02 41 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 42 6 -0.02 0.02 -0.07 0.01 -0.03 0.05 0.02 -0.00 0.04 43 6 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 44 6 -0.01 0.02 -0.06 0.02 -0.02 0.05 0.00 -0.01 0.03 45 1 0.02 -0.03 0.08 -0.01 0.02 -0.05 -0.01 0.02 -0.04 46 1 0.08 -0.11 0.31 -0.06 0.10 -0.25 -0.06 0.06 -0.18 47 1 0.06 -0.10 0.26 -0.06 0.07 -0.20 -0.03 0.06 -0.15 48 1 0.08 -0.11 0.30 -0.06 0.09 -0.24 -0.05 0.06 -0.16 49 1 0.02 -0.03 0.06 -0.01 0.02 -0.04 -0.00 -0.00 -0.03 50 6 -0.03 0.00 -0.00 0.10 -0.00 -0.01 -0.08 0.00 -0.00 51 6 0.01 -0.00 -0.00 -0.05 0.03 -0.01 0.03 0.00 -0.00 52 6 0.01 0.00 -0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 53 6 0.02 0.00 -0.00 -0.07 -0.00 0.03 0.05 -0.00 0.01 54 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 55 6 0.01 -0.01 -0.00 -0.05 -0.01 -0.01 0.03 -0.00 -0.00 56 1 -0.04 -0.01 -0.01 0.09 -0.01 0.01 -0.05 0.00 -0.00 57 1 -0.12 0.01 -0.01 0.36 -0.02 -0.03 -0.22 0.01 -0.01 58 1 -0.12 0.01 -0.00 0.33 -0.01 0.03 -0.21 0.01 0.00 59 1 -0.13 0.00 0.00 0.37 0.01 -0.04 -0.24 0.00 -0.01 60 1 -0.05 -0.01 0.00 0.12 0.01 0.00 -0.06 0.01 -0.00 61 62 63 A A A Frequencies -- 786.2222 817.5842 819.4578 Red. masses -- 3.5853 6.0968 1.1530 Frc consts -- 1.3058 2.4012 0.4562 IR Inten -- 26.1044 77.8082 3.3285 Atom AN X Y Z X Y Z X Y Z 1 15 0.07 -0.04 0.03 0.13 -0.07 -0.11 0.01 -0.00 -0.01 2 8 -0.03 0.02 0.00 -0.20 0.16 0.23 -0.02 0.01 0.02 3 6 -0.04 0.02 0.01 -0.04 0.10 -0.10 0.00 0.01 -0.01 4 6 -0.15 0.04 -0.02 -0.04 -0.12 -0.03 0.01 -0.01 0.00 5 6 0.25 0.16 0.02 0.08 -0.11 0.04 -0.03 -0.03 -0.00 6 8 -0.06 -0.05 -0.07 -0.04 0.04 0.12 0.01 0.01 0.01 7 8 -0.06 0.00 0.06 0.01 -0.04 -0.20 0.03 0.00 -0.02 8 6 -0.02 -0.04 0.02 0.02 0.03 -0.02 -0.07 -0.02 -0.01 9 6 0.00 -0.02 -0.03 0.01 0.03 0.06 -0.04 -0.01 0.00 10 1 0.04 0.03 0.08 -0.09 0.03 -0.08 0.10 0.21 0.42 11 1 0.08 -0.04 -0.13 -0.14 0.16 0.25 0.24 -0.08 -0.38 12 1 0.05 -0.01 -0.03 -0.07 -0.01 -0.08 0.17 0.06 0.01 13 1 0.10 -0.06 0.16 -0.11 0.06 -0.18 0.17 0.13 0.46 14 1 0.09 0.00 -0.13 -0.14 0.09 0.19 0.25 0.04 -0.43 15 1 -0.35 -0.20 0.07 0.07 -0.34 -0.10 0.05 0.01 -0.02 16 1 -0.08 0.04 0.02 -0.15 -0.08 -0.19 -0.00 -0.01 -0.02 17 6 0.00 -0.10 -0.10 0.02 0.07 0.08 0.00 0.01 0.01 18 6 0.01 0.00 0.07 -0.00 -0.07 0.03 -0.00 -0.00 -0.00 19 6 0.00 -0.04 0.03 0.03 -0.06 0.06 0.00 -0.00 0.00 20 6 -0.03 0.06 0.05 -0.04 -0.02 -0.05 -0.00 -0.00 -0.00 21 6 0.04 0.02 -0.03 0.04 0.03 -0.03 -0.00 0.00 -0.00 22 6 0.03 0.05 0.02 0.03 0.00 -0.04 -0.00 -0.00 -0.00 23 1 0.00 0.00 -0.03 0.01 -0.01 -0.05 0.00 -0.00 -0.00 24 1 0.06 -0.23 -0.23 0.10 0.11 0.13 0.00 0.01 0.01 25 1 -0.06 -0.21 -0.24 -0.01 0.18 0.14 0.00 0.02 0.02 26 1 0.05 -0.24 -0.21 0.13 0.06 0.16 0.00 0.01 0.01 27 1 -0.01 -0.03 0.01 -0.01 -0.09 0.01 -0.00 -0.01 -0.00 28 6 0.01 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 29 6 -0.01 -0.00 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 30 6 -0.00 0.00 -0.05 0.01 -0.00 -0.04 0.00 0.00 -0.00 31 6 0.02 -0.04 0.02 0.03 -0.02 0.01 0.00 0.00 0.00 32 6 -0.03 0.02 0.03 -0.04 0.03 0.03 -0.00 0.00 0.00 33 6 -0.03 0.01 0.02 -0.03 0.02 0.03 -0.00 0.00 0.00 34 1 0.01 0.02 0.02 0.01 0.02 0.03 0.01 0.01 0.00 35 1 0.00 0.11 -0.01 -0.07 0.07 -0.03 -0.00 0.00 -0.00 36 1 0.08 0.03 0.02 0.03 -0.04 -0.01 -0.01 -0.01 -0.00 37 1 0.01 0.09 -0.04 -0.05 0.01 -0.03 -0.01 -0.02 -0.00 38 1 0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.01 -0.01 -0.00 39 6 -0.02 0.02 -0.06 0.01 -0.01 0.01 0.00 -0.00 0.00 40 6 0.00 -0.00 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 41 6 0.00 0.01 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 42 6 0.01 -0.01 0.03 0.00 0.00 -0.01 -0.00 0.00 -0.00 43 6 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 44 6 0.00 -0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.05 0.04 -0.14 -0.00 -0.02 0.03 0.00 -0.00 0.01 47 1 -0.02 0.04 -0.13 0.04 -0.03 0.02 0.00 -0.00 0.01 48 1 -0.03 0.05 -0.12 0.02 0.02 0.04 0.00 -0.00 0.01 49 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 50 6 -0.08 0.00 -0.01 -0.06 0.00 0.00 -0.00 -0.00 0.00 51 6 0.03 0.01 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 52 6 0.00 0.01 -0.01 0.00 -0.04 0.01 0.00 -0.00 0.00 53 6 0.04 -0.00 0.01 0.03 0.00 -0.03 0.00 0.00 -0.00 54 6 -0.00 -0.01 -0.01 -0.00 0.04 0.03 -0.00 0.00 0.00 55 6 0.04 -0.01 -0.00 0.01 0.03 0.02 -0.00 0.00 0.00 56 1 -0.04 -0.00 0.00 0.03 0.02 -0.01 0.00 0.00 -0.00 57 1 -0.18 0.00 -0.02 -0.09 0.01 0.08 -0.00 0.00 0.01 58 1 -0.16 0.00 0.01 -0.11 -0.01 -0.03 -0.00 -0.00 -0.00 59 1 -0.17 0.01 -0.03 -0.11 -0.02 0.05 -0.01 -0.00 0.01 60 1 -0.02 0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 858.4454 860.8009 863.8208 Red. masses -- 1.5668 2.3582 1.2500 Frc consts -- 0.6803 1.0295 0.5496 IR Inten -- 13.7429 31.6408 0.1437 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 -0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 2 8 -0.02 0.05 0.03 -0.05 0.08 0.04 0.00 0.00 -0.00 3 6 0.06 -0.05 0.04 0.12 -0.08 0.08 0.00 -0.00 0.00 4 6 -0.01 -0.02 -0.04 -0.01 -0.04 -0.08 -0.00 -0.00 0.00 5 6 0.01 -0.02 -0.02 0.02 -0.03 -0.03 0.00 -0.00 -0.00 6 8 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 7 8 0.00 -0.02 0.04 0.01 -0.05 0.08 -0.00 -0.00 0.01 8 6 -0.01 0.03 -0.02 -0.02 0.06 -0.05 0.00 0.00 -0.00 9 6 -0.01 0.03 0.01 -0.02 0.05 0.01 -0.00 0.00 0.00 10 1 0.03 -0.06 -0.03 0.05 -0.11 -0.05 0.00 -0.01 -0.01 11 1 0.01 -0.06 -0.01 0.02 -0.11 -0.03 -0.00 -0.01 0.01 12 1 -0.03 0.05 0.16 -0.05 0.09 0.30 -0.01 0.00 0.02 13 1 0.01 -0.02 -0.04 0.02 -0.03 -0.08 -0.00 -0.01 -0.02 14 1 0.00 -0.01 -0.03 0.00 -0.02 -0.06 -0.00 -0.00 0.01 15 1 -0.10 -0.02 0.00 -0.22 -0.06 0.02 0.00 0.01 -0.00 16 1 0.12 -0.08 0.02 0.22 -0.16 0.04 0.00 0.00 0.00 17 6 0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.02 -0.09 0.01 0.10 -0.02 0.00 0.00 0.00 19 6 -0.02 -0.00 -0.08 -0.03 0.11 -0.03 -0.00 0.00 0.00 20 6 0.02 -0.01 0.01 0.04 -0.02 0.02 0.00 0.00 0.00 21 6 -0.03 0.03 0.07 -0.07 -0.07 0.00 -0.00 -0.00 -0.00 22 6 -0.01 0.04 0.06 -0.04 -0.05 -0.02 -0.00 -0.00 -0.00 23 1 -0.03 -0.32 -0.32 0.01 0.25 0.30 0.00 0.01 0.01 24 1 -0.09 -0.32 -0.34 -0.10 0.24 0.25 -0.00 0.01 0.01 25 1 0.01 -0.04 -0.01 0.03 -0.05 0.01 0.00 -0.00 -0.00 26 1 -0.06 0.33 0.29 -0.18 -0.18 -0.32 -0.00 -0.01 -0.01 27 1 0.04 0.36 0.33 -0.02 -0.17 -0.33 -0.00 -0.01 -0.01 28 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.05 0.05 0.00 30 6 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.05 0.05 0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.05 -0.06 -0.00 33 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.05 -0.05 -0.00 34 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.31 0.35 0.02 35 1 -0.00 0.01 -0.00 -0.02 0.01 -0.00 0.33 0.37 0.02 36 1 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 37 1 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.33 -0.36 -0.02 38 1 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.32 -0.35 -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 0.01 0.00 0.00 -0.00 41 6 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 44 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.01 0.02 -0.04 0.01 -0.01 0.04 0.00 -0.00 0.01 46 1 -0.01 0.01 -0.04 0.01 -0.02 0.05 0.00 0.00 0.00 47 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 48 1 0.01 -0.01 0.04 -0.01 0.02 -0.04 -0.00 0.00 -0.01 49 1 0.01 -0.01 0.04 -0.01 0.02 -0.04 0.00 0.00 -0.00 50 6 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 52 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.00 53 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 55 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 56 1 -0.01 0.00 0.00 -0.03 0.01 0.00 0.10 -0.01 0.01 57 1 -0.01 0.00 0.00 -0.05 0.00 0.01 0.10 -0.00 0.00 58 1 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 59 1 0.01 -0.00 0.00 0.03 -0.00 0.00 -0.11 0.00 0.00 60 1 0.01 -0.00 0.00 0.05 -0.01 0.00 -0.09 0.01 0.00 67 68 69 A A A Frequencies -- 867.0862 875.1224 901.3178 Red. masses -- 1.2499 1.2444 2.6115 Frc consts -- 0.5537 0.5615 1.2499 IR Inten -- 0.0359 0.6525 26.3863 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 2 8 -0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.02 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.12 0.08 -0.03 4 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.04 0.07 5 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.03 -0.05 -0.07 6 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.07 7 8 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 -0.14 0.10 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.09 -0.10 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.13 0.04 10 1 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.11 -0.21 -0.05 11 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.04 -0.23 -0.06 12 1 -0.00 0.00 0.01 -0.00 0.01 0.03 -0.11 0.21 0.66 13 1 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.05 -0.11 -0.16 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.11 -0.16 15 1 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.19 0.07 -0.02 16 1 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.23 0.19 0.04 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.01 18 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.04 19 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.03 -0.06 0.06 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 21 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.06 0.03 -0.03 22 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.01 23 1 0.00 0.04 0.04 0.00 0.01 0.00 0.02 -0.01 -0.04 24 1 0.00 0.03 0.04 -0.00 0.00 0.00 0.09 0.00 -0.00 25 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.04 0.00 26 1 -0.01 -0.04 -0.04 -0.01 -0.00 -0.01 0.12 -0.06 0.04 27 1 -0.00 -0.03 -0.04 0.00 0.00 -0.00 0.00 -0.07 0.04 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 32 6 0.00 0.00 -0.00 0.01 0.02 0.00 0.01 0.00 -0.00 33 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.04 -0.05 -0.00 0.01 0.00 -0.00 35 1 -0.00 -0.00 -0.00 -0.08 -0.09 -0.01 -0.01 -0.03 -0.00 36 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 37 1 0.00 0.00 0.00 0.07 0.07 0.00 0.02 0.00 0.01 38 1 0.00 0.00 -0.00 0.07 0.08 0.00 0.02 0.03 0.00 39 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 41 6 -0.02 0.03 -0.07 0.00 -0.00 0.01 0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 0.02 -0.02 0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 6 0.02 -0.03 0.07 -0.00 0.00 -0.01 -0.00 0.00 0.00 45 1 -0.11 0.17 -0.44 0.01 -0.01 0.04 -0.00 0.00 -0.01 46 1 -0.12 0.17 -0.45 0.01 -0.01 0.03 -0.00 -0.00 -0.00 47 1 0.02 -0.02 0.06 -0.00 0.00 -0.01 0.00 -0.00 0.01 48 1 0.13 -0.19 0.50 -0.01 0.02 -0.04 -0.00 -0.01 0.00 49 1 0.10 -0.15 0.37 -0.01 0.01 -0.02 0.00 -0.00 -0.00 50 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 51 6 0.01 0.00 0.00 0.07 0.00 0.00 -0.00 -0.00 -0.00 52 6 0.00 -0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.00 0.00 53 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 54 6 -0.01 0.00 0.00 -0.09 0.00 -0.00 0.01 0.00 0.00 55 6 -0.00 -0.00 0.00 -0.05 0.00 0.00 -0.00 0.00 -0.00 56 1 0.03 -0.00 0.00 0.37 -0.03 0.02 0.00 -0.00 -0.01 57 1 0.04 -0.00 0.00 0.58 -0.02 0.01 -0.04 0.00 0.00 58 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.02 -0.00 0.00 59 1 -0.03 0.00 -0.00 -0.50 0.01 -0.00 0.03 -0.00 0.00 60 1 -0.04 0.00 0.00 -0.45 0.02 0.00 0.03 -0.00 -0.00 70 71 72 A A A Frequencies -- 923.2808 933.5056 938.6723 Red. masses -- 1.4706 1.3441 1.3489 Frc consts -- 0.7386 0.6901 0.7003 IR Inten -- 8.7486 0.0438 0.7571 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 0.02 0.04 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 3 6 -0.01 -0.04 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 4 6 -0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.01 -0.03 -0.00 0.01 0.02 0.00 -0.00 -0.01 13 1 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 15 1 0.01 0.02 0.02 -0.01 -0.01 0.01 0.04 0.01 -0.01 16 1 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.00 17 6 -0.00 -0.05 -0.05 -0.00 0.00 0.00 -0.00 0.01 0.01 18 6 0.01 0.07 0.07 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 19 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.01 -0.07 -0.07 -0.00 0.00 0.00 0.00 0.01 0.01 21 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.01 0.07 0.07 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 23 1 -0.03 -0.38 -0.40 0.00 0.01 0.00 0.00 0.04 0.04 24 1 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 0.04 0.41 0.44 -0.00 -0.00 -0.01 -0.00 -0.04 -0.04 26 1 -0.01 0.03 0.03 0.00 -0.00 -0.00 0.00 0.01 0.01 27 1 -0.04 -0.35 -0.40 0.00 0.00 0.01 0.00 0.03 0.03 28 6 0.00 -0.00 -0.00 -0.03 -0.04 -0.00 -0.00 -0.01 0.00 29 6 0.00 0.00 0.00 0.06 0.06 0.00 0.01 0.01 -0.00 30 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.07 -0.08 -0.00 -0.01 -0.01 0.00 32 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 33 6 0.00 0.00 0.00 0.06 0.07 0.00 0.01 0.01 -0.00 34 1 -0.01 -0.01 -0.00 -0.37 -0.42 -0.02 -0.04 -0.05 -0.00 35 1 0.00 0.00 -0.00 0.03 0.03 0.01 0.01 0.01 0.00 36 1 0.01 0.01 -0.00 0.40 0.45 0.02 0.04 0.05 0.00 37 1 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 38 1 -0.01 -0.01 -0.00 -0.34 -0.39 -0.01 -0.04 -0.04 -0.00 39 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 40 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.03 0.07 41 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 42 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.03 0.04 -0.10 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 44 6 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.02 -0.03 0.09 45 1 -0.01 0.02 -0.04 0.01 -0.02 0.05 -0.13 0.19 -0.49 46 1 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.03 -0.04 0.10 47 1 0.01 -0.02 0.05 -0.01 0.02 -0.06 0.14 -0.22 0.56 48 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.04 -0.10 49 1 -0.01 0.02 -0.04 0.01 -0.02 0.05 -0.12 0.18 -0.44 50 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 51 6 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 52 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 54 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 55 6 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 56 1 -0.01 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 -0.00 57 1 0.00 -0.00 0.00 0.04 -0.00 -0.00 0.02 -0.00 0.00 58 1 0.01 -0.00 -0.00 0.07 -0.00 0.00 -0.02 -0.00 0.00 59 1 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.01 60 1 -0.01 0.00 0.00 -0.06 0.00 -0.00 0.03 0.00 0.00 73 74 75 A A A Frequencies -- 957.0165 961.6518 966.5805 Red. masses -- 1.3434 2.9984 1.4409 Frc consts -- 0.7249 1.6337 0.7931 IR Inten -- 0.3804 50.1003 5.4323 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 -0.01 2 8 -0.01 -0.01 0.00 -0.10 -0.17 -0.03 0.02 0.04 0.01 3 6 0.01 0.02 -0.00 0.12 0.22 0.03 -0.03 -0.05 -0.01 4 6 0.01 0.01 -0.01 0.05 0.09 -0.09 -0.01 -0.02 0.02 5 6 -0.00 -0.00 0.00 -0.02 -0.04 0.03 0.01 0.01 -0.01 6 8 0.00 0.00 0.00 0.00 -0.01 0.05 -0.00 0.00 -0.01 7 8 0.00 -0.00 -0.00 0.03 -0.05 -0.06 -0.01 0.01 0.01 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.00 0.00 0.01 9 6 -0.00 0.00 0.00 -0.02 0.04 0.04 0.00 -0.01 -0.01 10 1 0.00 -0.00 0.00 0.00 0.01 0.05 0.00 -0.00 -0.01 11 1 -0.00 -0.00 0.00 -0.01 0.01 0.04 0.00 -0.00 -0.01 12 1 -0.00 0.01 0.02 -0.02 0.05 0.12 0.00 -0.01 -0.02 13 1 0.00 -0.00 -0.01 0.01 -0.02 -0.05 -0.00 0.00 0.01 14 1 0.00 -0.00 -0.01 0.01 -0.03 -0.06 -0.00 0.01 0.01 15 1 -0.07 -0.03 0.03 -0.54 -0.21 0.18 0.12 0.04 -0.04 16 1 -0.00 0.02 -0.00 0.04 0.25 0.06 -0.01 -0.06 -0.02 17 6 0.00 0.00 -0.00 0.01 -0.03 -0.04 -0.00 0.01 0.01 18 6 -0.00 -0.00 0.00 -0.00 0.04 0.06 0.01 0.06 0.06 19 6 0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.06 -0.07 20 6 0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.00 0.01 0.01 21 6 -0.00 0.00 0.00 -0.03 0.03 0.05 0.01 0.06 0.06 22 6 -0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 -0.06 -0.07 23 1 0.00 -0.00 -0.00 0.02 0.04 0.07 0.02 0.34 0.36 24 1 -0.01 -0.01 -0.01 -0.08 -0.21 -0.24 -0.02 -0.31 -0.33 25 1 0.00 0.01 0.00 0.04 0.16 0.10 -0.01 -0.05 -0.04 26 1 0.00 0.00 0.00 0.03 0.14 0.14 0.03 0.35 0.39 27 1 -0.00 -0.01 -0.00 -0.04 -0.24 -0.25 -0.03 -0.29 -0.33 28 6 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 30 6 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 31 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 35 1 0.05 0.06 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 36 1 -0.05 -0.06 0.00 -0.02 -0.00 0.02 0.00 0.00 -0.00 37 1 -0.03 -0.03 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 38 1 0.06 0.07 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 39 6 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 40 6 -0.00 -0.00 0.00 -0.00 -0.01 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 -0.01 42 6 -0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 -0.00 0.00 43 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 44 6 0.00 -0.00 0.01 0.02 -0.02 0.00 -0.01 0.01 -0.01 45 1 -0.01 0.01 -0.03 0.00 0.01 -0.07 0.01 -0.01 0.04 46 1 0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 0.01 -0.02 47 1 0.01 -0.01 0.04 0.01 -0.00 0.06 -0.00 0.00 -0.02 48 1 -0.01 0.01 -0.03 -0.02 0.01 -0.03 0.01 -0.01 0.04 49 1 -0.01 0.00 -0.02 -0.02 -0.00 -0.04 -0.00 0.01 -0.01 50 6 -0.04 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 51 6 0.10 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 52 6 -0.02 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 53 6 -0.11 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 54 6 0.04 -0.00 -0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 55 6 0.05 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 56 1 -0.37 0.02 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.00 57 1 -0.21 0.01 -0.01 0.13 -0.01 -0.03 -0.03 0.00 0.01 58 1 0.62 -0.01 0.01 -0.11 0.03 0.00 0.02 -0.01 -0.00 59 1 0.10 0.00 0.01 -0.08 0.01 0.00 0.02 -0.00 -0.00 60 1 -0.60 0.03 -0.00 0.14 -0.01 -0.01 -0.03 0.00 0.00 76 77 78 A A A Frequencies -- 974.2779 980.1085 993.4429 Red. masses -- 1.3570 1.3564 1.2489 Frc consts -- 0.7589 0.7677 0.7262 IR Inten -- 0.3823 0.1832 0.1630 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 13 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.01 0.01 -0.01 0.01 0.01 -0.00 0.05 0.02 -0.03 16 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.05 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.06 21 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.05 0.06 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 23 1 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.21 0.22 24 1 0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.35 -0.37 25 1 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.03 0.36 0.39 26 1 0.00 0.00 0.01 -0.00 0.01 0.01 -0.03 -0.33 -0.36 27 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.02 0.18 0.20 28 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.06 -0.07 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.05 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 6 -0.06 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 6 0.06 0.07 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 -0.34 -0.38 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.34 0.39 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.00 36 1 -0.05 -0.05 -0.00 -0.01 -0.00 -0.00 0.02 0.02 -0.00 37 1 -0.29 -0.32 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.00 38 1 0.32 0.36 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 39 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 40 6 -0.00 0.00 -0.00 -0.02 0.03 -0.08 0.00 0.00 -0.00 41 6 -0.00 -0.00 -0.00 0.01 -0.02 0.05 0.00 -0.00 0.00 42 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.00 -0.00 -0.00 43 6 -0.00 0.00 0.00 -0.02 0.03 -0.09 0.00 -0.00 0.00 44 6 -0.00 -0.00 -0.00 0.02 -0.03 0.08 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.01 -0.12 0.17 -0.46 0.00 -0.00 0.02 46 1 -0.00 -0.00 0.00 0.13 -0.19 0.51 -0.01 0.01 -0.02 47 1 -0.00 0.01 -0.01 -0.04 0.07 -0.18 0.00 -0.01 0.02 48 1 0.00 -0.00 0.01 -0.07 0.10 -0.27 -0.00 0.01 -0.02 49 1 -0.00 -0.00 0.00 0.13 -0.19 0.46 0.00 0.00 0.00 50 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 52 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 53 6 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 54 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 55 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 56 1 -0.04 0.00 -0.01 0.01 -0.00 0.00 0.07 -0.00 -0.00 57 1 0.09 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 58 1 -0.06 -0.00 0.00 -0.01 0.00 -0.00 -0.05 -0.00 0.00 59 1 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.09 -0.00 0.00 60 1 0.09 -0.01 0.00 -0.00 0.00 0.00 -0.07 0.00 -0.00 79 80 81 A A A Frequencies -- 995.2548 998.6907 998.8290 Red. masses -- 1.3793 1.8280 2.1814 Frc consts -- 0.8050 1.0742 1.2823 IR Inten -- 10.4382 42.4589 56.8287 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 2 8 -0.02 -0.02 0.01 0.04 0.04 -0.02 0.05 0.04 -0.03 3 6 0.03 0.03 -0.01 -0.08 -0.07 0.05 -0.10 -0.09 0.06 4 6 -0.01 -0.02 0.01 0.01 0.10 -0.07 0.01 0.12 -0.08 5 6 0.00 0.01 -0.00 -0.00 -0.02 0.03 -0.01 -0.03 0.04 6 8 -0.00 0.00 -0.01 0.00 -0.02 0.06 0.00 -0.03 0.08 7 8 -0.00 0.00 0.01 0.01 -0.02 -0.05 0.02 -0.03 -0.07 8 6 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.01 -0.03 -0.05 9 6 0.00 -0.01 -0.01 -0.01 0.03 0.04 -0.02 0.04 0.06 10 1 0.00 -0.01 -0.01 -0.01 0.03 0.06 -0.01 0.03 0.07 11 1 0.00 -0.01 -0.01 -0.01 0.02 0.05 -0.02 0.03 0.06 12 1 0.00 -0.01 -0.02 -0.01 0.03 0.08 -0.02 0.04 0.10 13 1 0.00 0.00 0.01 0.01 -0.03 -0.05 0.01 -0.04 -0.07 14 1 -0.00 0.01 0.01 0.02 -0.03 -0.05 0.02 -0.05 -0.07 15 1 0.06 -0.01 -0.02 -0.19 0.06 0.02 -0.23 0.07 0.03 16 1 0.02 0.04 -0.00 -0.03 -0.09 0.04 -0.04 -0.12 0.05 17 6 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 18 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 19 6 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 20 6 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 21 6 -0.01 -0.01 -0.00 0.03 0.01 -0.02 0.04 0.01 -0.02 22 6 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 23 1 0.00 -0.04 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 24 1 -0.02 0.06 0.06 0.05 0.00 0.00 0.07 0.00 0.01 25 1 0.00 -0.05 -0.07 -0.02 -0.03 0.03 -0.03 -0.05 0.04 26 1 0.01 0.06 0.05 -0.02 -0.01 0.01 -0.03 -0.01 0.02 27 1 -0.01 -0.04 -0.04 0.02 -0.01 -0.02 0.02 -0.01 -0.03 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 -0.02 -0.00 -0.03 -0.03 -0.01 0.03 0.02 -0.01 30 6 0.02 0.03 0.00 0.05 0.06 0.00 -0.04 -0.05 -0.00 31 6 -0.02 -0.02 -0.00 -0.05 -0.06 -0.00 0.04 0.05 -0.00 32 6 0.01 0.01 -0.00 0.04 0.05 0.00 -0.03 -0.04 -0.00 33 6 0.00 -0.00 0.00 -0.02 -0.02 0.00 0.01 0.02 0.01 34 1 0.02 0.00 0.00 0.17 0.20 0.01 -0.13 -0.15 0.00 35 1 -0.08 -0.09 -0.01 -0.28 -0.31 -0.02 0.22 0.25 0.01 36 1 0.13 0.15 -0.00 0.33 0.37 0.01 -0.27 -0.29 -0.02 37 1 -0.14 -0.16 -0.01 -0.33 -0.36 -0.02 0.27 0.30 0.01 38 1 0.10 0.10 0.00 0.19 0.22 -0.01 -0.16 -0.18 -0.02 39 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 40 6 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.01 41 6 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.01 42 6 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 43 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 44 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 45 1 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.00 -0.00 0.06 46 1 -0.01 0.01 -0.03 -0.01 -0.00 -0.01 -0.03 0.02 -0.07 47 1 0.01 -0.01 0.05 -0.01 -0.02 0.00 0.02 -0.05 0.08 48 1 -0.01 0.02 -0.05 -0.00 -0.00 -0.01 -0.02 0.02 -0.08 49 1 0.00 -0.01 0.03 0.02 -0.00 -0.00 0.03 -0.02 0.04 50 6 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 51 6 0.08 -0.01 -0.01 -0.01 -0.01 -0.00 0.04 -0.02 -0.01 52 6 -0.10 0.01 -0.00 0.02 0.00 -0.00 -0.05 0.01 -0.00 53 6 0.06 -0.00 0.01 -0.02 0.00 0.01 0.04 -0.00 0.02 54 6 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 55 6 -0.06 0.01 -0.01 0.00 0.01 -0.00 -0.02 0.02 -0.01 56 1 0.37 -0.02 0.00 -0.01 0.01 0.01 0.10 0.02 0.00 57 1 -0.06 -0.00 -0.00 -0.05 -0.00 -0.01 0.06 -0.01 -0.01 58 1 -0.37 0.00 0.01 0.10 0.00 0.01 -0.23 0.01 0.02 59 1 0.56 -0.00 0.00 -0.11 0.01 0.00 0.29 0.01 0.00 60 1 -0.47 0.01 -0.01 0.07 -0.01 -0.00 -0.24 -0.02 -0.01 82 83 84 A A A Frequencies -- 1001.6410 1012.5600 1014.3729 Red. masses -- 1.2656 2.4441 4.8451 Frc consts -- 0.7481 1.4764 2.9373 IR Inten -- 0.1849 2.2676 3.1609 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 3 6 -0.01 -0.00 0.01 0.01 0.02 0.01 0.01 0.00 0.01 4 6 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.03 0.02 -0.01 5 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 6 8 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 7 8 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 8 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 9 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.02 10 1 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.02 11 1 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 12 1 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.04 13 1 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.03 -0.02 14 1 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.03 -0.02 15 1 -0.03 0.00 0.00 0.04 0.00 -0.03 0.08 0.09 -0.05 16 1 -0.00 -0.00 0.01 0.01 0.02 0.01 0.03 -0.03 -0.01 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 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 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 23 1 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 24 1 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 25 1 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 26 1 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 27 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.01 28 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.03 0.02 -0.01 29 6 0.00 0.00 -0.00 0.03 -0.02 -0.02 0.18 -0.15 -0.18 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.06 31 6 0.00 0.00 0.00 -0.03 0.03 -0.02 -0.19 0.18 -0.11 32 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.03 -0.04 33 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 -0.02 0.30 34 1 -0.01 -0.01 -0.00 -0.04 -0.07 0.04 -0.04 -0.05 0.31 35 1 0.01 0.01 0.00 0.04 0.04 -0.01 0.05 0.02 -0.05 36 1 -0.01 -0.01 -0.00 -0.05 0.00 -0.03 -0.21 0.16 -0.12 37 1 0.01 0.01 -0.00 0.02 0.02 0.01 -0.01 0.03 0.05 38 1 -0.01 -0.01 -0.00 0.01 -0.03 -0.03 0.16 -0.17 -0.20 39 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 40 6 0.03 -0.02 0.05 -0.03 0.00 0.00 -0.04 -0.00 0.02 41 6 -0.02 0.03 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.01 42 6 0.01 -0.04 0.07 0.01 0.02 0.00 0.02 0.04 0.01 43 6 -0.01 0.02 -0.05 -0.00 0.00 0.00 -0.01 0.00 0.00 44 6 -0.00 0.00 0.03 0.01 -0.02 -0.01 0.02 -0.03 -0.02 45 1 -0.06 0.08 -0.18 0.02 -0.02 -0.01 0.03 -0.03 -0.01 46 1 0.09 -0.13 0.36 -0.00 0.01 -0.00 -0.01 0.00 0.00 47 1 -0.12 0.16 -0.44 0.02 0.02 0.01 0.02 0.04 -0.00 48 1 0.13 -0.20 0.51 0.00 0.00 -0.01 0.02 -0.01 0.02 49 1 -0.10 0.17 -0.41 -0.02 -0.00 0.03 -0.06 0.02 -0.04 50 6 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 -0.02 51 6 0.01 -0.01 -0.00 -0.02 -0.16 -0.10 0.01 0.13 0.08 52 6 -0.01 0.01 -0.00 0.04 0.05 -0.01 0.01 -0.04 0.01 53 6 0.01 -0.00 0.01 -0.05 -0.02 0.17 -0.02 0.01 -0.14 54 6 0.00 -0.00 -0.00 0.07 -0.05 -0.02 0.05 0.03 0.02 55 6 -0.01 0.01 -0.00 -0.07 0.18 -0.07 -0.06 -0.14 0.05 56 1 0.04 0.01 0.00 0.57 0.16 -0.02 0.32 -0.18 0.03 57 1 -0.01 -0.01 0.00 -0.47 -0.04 0.00 -0.32 0.05 -0.00 58 1 -0.04 -0.00 0.01 0.32 -0.03 0.18 0.17 0.01 -0.14 59 1 0.07 0.00 -0.00 -0.27 0.06 0.01 -0.09 -0.04 -0.02 60 1 -0.08 -0.01 0.00 0.14 -0.19 -0.07 0.03 0.15 0.06 85 86 87 A A A Frequencies -- 1016.7569 1017.9990 1018.4781 Red. masses -- 5.9534 5.0178 2.1803 Frc consts -- 3.6262 3.0638 1.3325 IR Inten -- 1.9060 1.3811 4.3573 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 2 8 -0.03 -0.02 0.01 0.02 0.03 -0.00 -0.00 -0.02 -0.01 3 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.02 0.01 0.01 4 6 0.02 -0.03 0.01 0.02 0.00 -0.01 -0.04 0.03 -0.01 5 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.01 0.02 6 8 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.03 7 8 -0.00 0.01 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.03 8 6 -0.01 0.01 0.02 -0.00 0.00 0.00 0.01 -0.02 -0.02 9 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.02 0.03 10 1 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.03 11 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.03 12 1 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 0.03 0.06 13 1 -0.01 0.03 0.03 -0.00 0.01 0.00 0.01 -0.04 -0.04 14 1 -0.01 0.03 0.03 -0.00 0.01 0.01 0.02 -0.04 -0.04 15 1 -0.07 -0.12 0.05 -0.09 -0.04 0.04 0.14 0.17 -0.09 16 1 -0.02 0.06 0.01 -0.06 -0.02 0.01 0.04 -0.04 -0.01 17 6 0.01 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 18 6 -0.06 -0.04 0.04 -0.24 -0.16 0.16 -0.05 -0.03 0.04 19 6 0.00 0.01 -0.01 -0.00 0.04 -0.04 -0.00 0.02 -0.02 20 6 0.07 -0.02 0.01 0.29 -0.09 0.06 0.06 -0.02 0.01 21 6 -0.01 -0.01 0.01 -0.03 -0.03 0.03 -0.02 -0.01 0.01 22 6 -0.01 0.05 -0.05 -0.05 0.24 -0.23 -0.01 0.06 -0.05 23 1 0.01 0.06 -0.06 -0.00 0.27 -0.23 0.00 0.05 -0.07 24 1 -0.01 -0.01 0.01 0.02 -0.06 0.04 -0.01 -0.02 0.02 25 1 0.08 -0.02 -0.00 0.29 -0.10 0.08 0.06 -0.02 0.02 26 1 0.02 0.02 0.00 0.03 0.03 -0.03 0.00 0.02 -0.02 27 1 -0.05 -0.06 0.04 -0.20 -0.20 0.22 -0.05 -0.05 0.03 28 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 29 6 0.04 -0.04 -0.04 0.03 -0.03 -0.03 -0.06 0.05 0.07 30 6 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 31 6 -0.05 0.04 -0.03 -0.03 0.02 -0.02 0.07 -0.06 0.04 32 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.00 0.01 33 6 0.01 -0.00 0.07 -0.01 -0.01 0.05 0.01 0.02 -0.11 34 1 -0.03 -0.03 0.07 0.04 0.07 0.05 -0.06 -0.12 -0.12 35 1 0.01 0.01 -0.01 -0.03 -0.04 -0.01 0.05 0.06 0.02 36 1 -0.05 0.04 -0.03 -0.02 0.05 -0.01 0.04 -0.09 0.03 37 1 -0.00 0.01 0.01 -0.02 -0.01 0.01 0.04 0.01 -0.01 38 1 0.04 -0.04 -0.05 0.03 -0.02 -0.04 -0.07 0.04 0.08 39 6 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 40 6 0.36 0.01 -0.11 -0.08 0.00 0.02 0.01 -0.00 -0.01 41 6 -0.05 0.05 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.00 42 6 -0.18 -0.28 -0.07 0.04 0.06 0.01 -0.01 -0.01 -0.00 43 6 0.08 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.00 -0.00 44 6 -0.19 0.28 0.15 0.04 -0.06 -0.03 -0.01 0.01 0.00 45 1 -0.24 0.23 0.20 0.05 -0.05 -0.04 -0.01 0.01 0.01 46 1 0.05 -0.03 -0.09 -0.02 0.01 0.01 0.01 0.00 -0.01 47 1 -0.17 -0.31 -0.01 0.04 0.06 0.01 -0.01 -0.01 0.00 48 1 -0.12 0.04 -0.05 0.03 -0.01 -0.00 -0.01 0.00 -0.00 49 1 0.40 -0.08 -0.03 -0.08 0.01 0.03 0.02 -0.01 -0.00 50 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 51 6 -0.00 -0.02 -0.01 -0.00 -0.04 -0.02 0.00 0.08 0.06 52 6 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.03 0.00 53 6 -0.00 0.00 0.02 0.02 -0.01 0.04 -0.03 0.01 -0.09 54 6 0.00 -0.01 -0.01 -0.04 -0.01 -0.01 0.08 0.02 0.02 55 6 -0.00 0.02 -0.01 0.05 0.04 -0.01 -0.09 -0.09 0.03 56 1 0.04 0.02 0.00 -0.34 0.07 -0.01 0.61 -0.16 0.02 57 1 -0.03 -0.01 -0.01 0.27 -0.02 0.00 -0.48 0.04 -0.00 58 1 0.03 0.01 0.02 -0.13 -0.00 0.04 0.24 0.00 -0.09 59 1 -0.03 0.01 0.01 0.07 0.01 0.01 -0.15 -0.03 -0.02 60 1 0.03 -0.02 -0.02 -0.01 -0.04 -0.01 0.08 0.10 0.04 88 89 90 A A A Frequencies -- 1033.0450 1052.7127 1053.3893 Red. masses -- 1.8547 3.7712 3.7419 Frc consts -- 1.1662 2.4623 2.4464 IR Inten -- 45.1381 2.8902 0.2632 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 2 8 -0.02 -0.04 -0.00 -0.01 -0.00 0.01 0.01 0.02 0.00 3 6 0.07 0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.00 4 6 -0.12 0.03 0.05 -0.02 -0.00 0.02 0.01 0.00 0.00 5 6 0.05 0.05 0.04 0.01 0.01 0.00 -0.00 -0.00 0.00 6 8 -0.01 -0.03 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 8 -0.01 -0.00 -0.05 -0.00 0.01 -0.00 0.00 0.00 -0.00 8 6 0.03 -0.08 -0.06 0.01 -0.02 -0.01 0.00 -0.00 -0.00 9 6 -0.02 0.05 0.07 -0.00 0.01 0.01 -0.00 0.00 0.00 10 1 0.01 0.01 0.08 0.00 -0.00 0.01 -0.00 0.00 0.00 11 1 -0.02 0.00 0.07 -0.00 -0.00 0.01 -0.00 0.00 0.00 12 1 -0.03 0.06 0.18 -0.01 0.01 0.03 -0.00 0.00 0.00 13 1 0.04 -0.14 -0.10 0.01 -0.03 -0.02 0.00 -0.00 -0.00 14 1 0.06 -0.14 -0.10 0.01 -0.03 -0.02 0.00 -0.00 -0.00 15 1 0.53 0.55 -0.25 0.07 0.05 -0.02 -0.02 -0.01 0.01 16 1 0.13 -0.13 -0.10 0.00 -0.03 -0.03 -0.00 -0.02 -0.00 17 6 0.04 -0.02 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 18 6 0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 19 6 -0.00 0.03 -0.03 0.00 0.02 -0.02 -0.00 -0.01 0.01 20 6 -0.01 0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 21 6 -0.04 -0.02 0.03 -0.02 -0.02 0.02 0.01 0.01 -0.01 22 6 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 23 1 0.04 -0.01 -0.01 0.06 0.00 -0.00 -0.04 0.00 0.01 24 1 -0.04 -0.03 0.03 0.01 -0.04 0.04 -0.01 0.03 -0.03 25 1 -0.01 0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 26 1 0.02 0.04 -0.03 0.05 0.03 -0.03 -0.04 -0.02 0.02 27 1 0.00 -0.01 -0.03 0.03 -0.03 0.03 -0.02 0.03 -0.01 28 6 -0.01 0.00 -0.01 -0.04 0.04 -0.03 -0.00 0.00 -0.01 29 6 0.01 -0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 -0.01 0.01 0.11 -0.00 -0.00 0.01 31 6 -0.01 0.00 -0.00 0.04 -0.04 0.02 0.01 -0.01 0.00 32 6 0.01 -0.00 -0.01 0.05 -0.04 -0.08 0.00 -0.00 -0.01 33 6 -0.00 -0.00 0.01 -0.02 0.02 0.01 -0.00 0.00 0.00 34 1 0.02 0.03 0.01 -0.09 0.08 0.02 -0.01 -0.00 0.00 35 1 -0.01 -0.02 -0.01 -0.01 0.02 -0.21 -0.00 0.01 -0.03 36 1 0.00 0.01 -0.01 0.05 -0.05 0.01 0.01 -0.01 -0.01 37 1 -0.00 -0.00 0.01 -0.11 0.09 0.13 -0.00 0.01 0.02 38 1 0.00 -0.01 -0.00 -0.06 0.06 -0.11 -0.01 0.01 -0.02 39 6 -0.01 -0.02 0.00 0.05 0.08 0.02 -0.08 -0.14 -0.03 40 6 0.01 -0.00 -0.01 0.01 0.04 0.01 -0.01 -0.07 -0.02 41 6 -0.01 0.02 0.01 0.09 -0.09 -0.06 -0.15 0.17 0.10 42 6 -0.00 -0.00 -0.00 -0.04 -0.07 -0.02 0.07 0.12 0.03 43 6 0.02 -0.00 -0.01 -0.13 0.02 0.04 0.23 -0.04 -0.08 44 6 -0.01 0.01 0.00 0.03 0.02 -0.00 -0.05 -0.04 -0.00 45 1 -0.01 0.00 0.00 0.13 0.09 0.00 -0.21 -0.15 0.01 46 1 0.02 -0.01 -0.01 -0.14 0.17 0.10 0.23 -0.33 -0.19 47 1 -0.01 -0.00 0.00 -0.04 -0.08 -0.02 0.09 0.13 0.03 48 1 -0.02 0.01 0.01 0.23 -0.01 -0.07 -0.41 0.03 0.11 49 1 0.01 -0.01 -0.00 0.02 0.14 0.06 -0.03 -0.27 -0.09 50 6 -0.00 -0.00 -0.01 -0.00 -0.02 0.16 -0.00 -0.01 0.11 51 6 -0.00 -0.03 -0.03 -0.00 -0.02 0.06 0.00 -0.01 0.04 52 6 -0.00 -0.01 0.00 0.01 0.22 -0.05 0.00 0.14 -0.03 53 6 0.00 -0.01 0.04 0.00 0.01 -0.13 0.00 0.01 -0.09 54 6 -0.03 0.01 0.00 -0.01 -0.21 -0.08 -0.00 -0.14 -0.06 55 6 0.04 0.04 -0.02 0.00 0.01 0.05 -0.00 0.00 0.04 56 1 -0.26 0.05 -0.05 -0.02 0.06 0.19 0.00 0.04 0.14 57 1 0.16 0.01 0.01 -0.00 -0.38 0.13 -0.01 -0.25 0.08 58 1 -0.05 -0.02 0.04 0.00 0.00 -0.15 -0.00 0.02 -0.10 59 1 0.02 -0.02 -0.01 -0.01 0.34 0.17 0.00 0.22 0.13 60 1 -0.00 -0.02 -0.03 0.03 -0.12 0.22 -0.00 -0.07 0.13 91 92 93 A A A Frequencies -- 1055.0954 1059.5739 1067.7980 Red. masses -- 3.0806 2.1212 2.6648 Frc consts -- 2.0205 1.4031 1.7902 IR Inten -- 0.6133 7.6347 68.7676 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.02 -0.02 3 6 -0.00 0.00 0.01 0.05 0.02 0.02 -0.02 0.04 0.09 4 6 0.01 0.00 -0.02 -0.03 -0.01 -0.01 -0.06 0.04 -0.09 5 6 0.00 -0.01 -0.00 0.02 0.00 0.00 0.06 -0.05 0.01 6 8 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.06 7 8 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.04 -0.14 0.01 8 6 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.08 0.22 0.07 9 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.08 -0.09 10 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.04 0.01 -0.12 11 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.03 0.03 -0.11 12 1 0.01 -0.01 -0.03 0.00 -0.01 -0.03 0.05 -0.10 -0.30 13 1 -0.01 0.03 0.02 -0.01 0.03 0.01 -0.09 0.32 0.17 14 1 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.14 0.30 0.17 15 1 -0.04 -0.02 0.00 0.17 0.17 -0.10 0.30 0.46 -0.25 16 1 -0.00 0.01 0.02 0.09 -0.02 -0.00 0.01 0.02 0.08 17 6 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 18 6 -0.00 0.01 -0.00 -0.03 0.06 -0.05 0.02 -0.00 0.01 19 6 -0.00 -0.01 0.01 -0.04 -0.12 0.12 0.01 0.03 -0.03 20 6 0.01 -0.00 0.00 0.14 -0.04 0.03 -0.03 0.00 -0.00 21 6 0.01 0.01 -0.01 0.07 0.11 -0.11 0.00 -0.02 0.02 22 6 -0.01 0.00 0.00 -0.07 -0.02 0.03 0.01 0.02 -0.01 23 1 -0.04 -0.01 0.00 -0.38 -0.06 0.06 0.06 -0.01 -0.05 24 1 -0.01 0.03 -0.03 -0.16 0.34 -0.30 0.08 -0.09 0.08 25 1 0.01 -0.01 0.01 0.16 -0.04 0.03 -0.05 -0.03 0.03 26 1 -0.04 -0.02 0.02 -0.41 -0.16 0.17 0.07 0.04 -0.03 27 1 -0.02 0.02 -0.02 -0.26 0.26 -0.22 0.08 -0.10 0.01 28 6 -0.08 0.07 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 29 6 -0.02 0.02 -0.06 0.00 -0.00 0.00 0.00 0.00 0.01 30 6 -0.04 0.02 0.23 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.10 -0.09 0.06 -0.00 0.00 -0.00 -0.01 0.00 -0.00 32 6 0.12 -0.10 -0.19 -0.00 0.00 0.01 -0.00 0.00 0.01 33 6 -0.06 0.05 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.26 0.22 0.03 0.01 -0.01 -0.00 0.02 -0.02 -0.00 35 1 -0.02 0.04 -0.47 0.00 -0.00 0.02 0.01 -0.00 0.02 36 1 0.11 -0.10 0.08 -0.00 0.00 -0.01 -0.00 0.00 -0.01 37 1 -0.29 0.26 0.28 0.02 -0.01 -0.01 0.02 -0.02 -0.01 38 1 -0.14 0.12 -0.26 0.00 -0.01 0.02 0.00 -0.02 0.02 39 6 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 40 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 41 6 -0.02 0.03 0.02 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 42 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 43 6 0.04 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.00 -0.00 44 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.03 -0.01 -0.01 0.02 0.02 0.00 -0.01 -0.00 -0.00 46 1 0.04 -0.06 -0.03 -0.02 0.04 0.02 0.00 0.00 -0.00 47 1 0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 48 1 -0.06 0.00 0.02 0.04 0.00 -0.01 -0.01 -0.01 0.00 49 1 -0.01 -0.04 -0.03 0.01 0.03 0.01 0.00 0.00 -0.00 50 6 -0.00 0.00 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.01 51 6 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.01 52 6 -0.00 -0.08 0.01 0.00 0.02 -0.00 0.00 0.01 -0.00 53 6 -0.00 -0.01 0.05 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 54 6 0.00 0.08 0.03 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 55 6 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.00 56 1 0.02 -0.04 -0.10 -0.04 0.01 0.00 -0.11 -0.01 -0.03 57 1 -0.01 0.15 -0.06 0.02 -0.03 0.01 0.04 -0.02 0.01 58 1 0.00 -0.02 0.06 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 59 1 0.00 -0.13 -0.09 0.00 0.02 0.01 0.00 0.01 0.00 60 1 -0.01 0.06 -0.08 0.00 -0.01 0.02 -0.01 -0.00 0.01 94 95 96 A A A Frequencies -- 1101.5243 1107.8516 1111.7968 Red. masses -- 2.3860 2.3519 1.6761 Frc consts -- 1.7057 1.7007 1.2207 IR Inten -- 30.4535 39.6400 1.1354 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.01 2 8 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 6 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 -0.05 0.00 0.03 0.02 -0.02 0.00 0.00 -0.00 16 1 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.01 0.00 0.00 0.03 -0.01 -0.00 0.01 0.00 -0.00 24 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 25 1 -0.00 -0.01 0.01 0.02 0.03 -0.03 0.00 0.00 -0.00 26 1 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.01 -0.00 0.01 -0.03 0.02 -0.02 -0.00 0.00 0.00 28 6 -0.01 0.01 -0.02 -0.02 0.02 -0.00 -0.03 0.03 0.04 29 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.06 -0.06 0.01 30 6 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.06 31 6 -0.00 0.00 -0.02 -0.01 0.01 0.00 -0.03 0.02 0.06 32 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.05 -0.05 -0.02 33 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.04 0.04 -0.07 34 1 0.07 -0.05 0.00 0.00 0.01 -0.02 -0.22 0.20 -0.06 35 1 -0.01 0.00 0.02 0.03 -0.04 0.04 0.15 -0.14 0.16 36 1 0.02 -0.02 -0.09 -0.02 0.02 0.05 -0.15 0.12 0.42 37 1 0.07 -0.06 0.01 0.01 -0.01 -0.01 -0.12 0.11 -0.05 38 1 -0.02 0.02 -0.01 0.04 -0.03 0.06 0.20 -0.18 0.25 39 6 0.01 0.01 0.00 0.16 0.24 0.05 0.02 -0.05 -0.02 40 6 -0.00 -0.00 -0.00 0.04 -0.04 -0.02 -0.06 -0.04 0.00 41 6 -0.00 0.00 0.00 -0.04 -0.07 -0.02 -0.01 0.06 0.02 42 6 0.01 0.00 -0.00 0.05 0.08 0.02 0.04 -0.03 -0.02 43 6 -0.01 -0.00 0.00 -0.05 -0.07 -0.01 -0.05 -0.01 0.01 44 6 -0.00 0.00 0.00 -0.06 0.02 0.02 0.01 0.07 0.02 45 1 0.00 0.01 0.01 -0.37 -0.17 0.05 0.23 0.21 0.02 46 1 -0.01 -0.03 -0.01 -0.07 -0.46 -0.15 -0.05 -0.10 -0.02 47 1 0.03 -0.01 -0.01 0.08 0.07 0.00 0.31 -0.17 -0.14 48 1 -0.00 0.00 0.00 -0.37 -0.27 0.00 0.16 0.16 0.02 49 1 -0.00 -0.04 -0.01 0.03 -0.41 -0.18 -0.08 -0.22 -0.07 50 6 -0.00 -0.03 0.29 -0.00 -0.01 -0.02 -0.00 -0.02 0.01 51 6 -0.00 0.07 -0.00 -0.00 0.00 0.02 0.00 0.01 0.02 52 6 0.00 0.01 -0.09 -0.00 0.01 -0.01 0.00 0.02 -0.02 53 6 -0.00 -0.01 0.10 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 54 6 -0.00 0.02 -0.07 -0.00 0.01 0.02 -0.00 0.01 0.01 55 6 -0.00 -0.06 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 56 1 -0.02 -0.23 -0.39 -0.01 -0.00 -0.06 0.02 -0.02 -0.10 57 1 0.03 0.24 -0.39 0.00 -0.02 0.06 -0.00 -0.01 0.04 58 1 -0.00 -0.06 0.10 -0.00 -0.11 -0.01 -0.00 -0.13 -0.01 59 1 -0.02 -0.16 -0.46 -0.00 -0.00 -0.04 -0.00 -0.01 -0.08 60 1 0.03 0.29 -0.30 0.00 -0.04 0.09 0.00 -0.02 0.07 97 98 99 A A A Frequencies -- 1112.4126 1114.3331 1119.4211 Red. masses -- 1.6701 1.6944 1.8298 Frc consts -- 1.2177 1.2396 1.3510 IR Inten -- 1.7030 5.3729 10.3951 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 2 8 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.04 -0.03 0.01 0.04 0.01 0.00 0.00 -0.01 4 6 -0.01 0.04 0.03 0.01 -0.03 -0.02 -0.01 -0.00 0.01 5 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 6 8 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 7 8 0.01 -0.03 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 8 6 -0.01 0.02 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 12 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 13 1 -0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.01 14 1 -0.01 0.03 0.02 0.01 -0.02 -0.01 -0.00 0.01 0.01 15 1 -0.14 0.12 0.10 0.08 -0.07 -0.06 0.04 0.05 -0.01 16 1 -0.05 -0.05 -0.03 0.05 0.06 0.02 0.01 -0.01 -0.02 17 6 0.04 0.03 -0.02 -0.02 -0.02 0.01 0.00 -0.00 0.00 18 6 -0.09 -0.00 0.00 0.07 -0.00 -0.00 0.01 0.00 -0.00 19 6 0.02 -0.04 0.03 -0.02 0.03 -0.03 -0.00 0.00 -0.00 20 6 0.03 0.04 -0.04 -0.02 -0.03 0.03 -0.00 -0.00 0.00 21 6 -0.06 -0.02 0.02 0.05 0.01 -0.02 0.00 0.00 -0.00 22 6 0.06 -0.05 0.04 -0.05 0.04 -0.03 -0.01 0.00 -0.00 23 1 0.33 -0.02 0.01 -0.27 0.02 -0.00 -0.04 0.00 0.00 24 1 -0.20 0.09 -0.07 0.15 -0.07 0.06 0.01 -0.01 0.01 25 1 0.15 0.29 -0.28 -0.12 -0.23 0.23 -0.01 -0.03 0.03 26 1 0.19 -0.03 0.01 -0.15 0.02 -0.01 -0.02 0.00 -0.00 27 1 -0.29 0.20 -0.13 0.23 -0.15 0.11 0.03 -0.02 0.01 28 6 0.01 -0.01 -0.02 -0.02 0.02 -0.05 0.07 -0.07 0.07 29 6 -0.03 0.03 -0.00 -0.04 0.04 0.01 0.03 -0.03 -0.02 30 6 0.01 -0.01 0.03 0.02 -0.02 0.05 -0.02 0.02 -0.04 31 6 0.01 -0.01 -0.03 0.01 -0.00 -0.04 0.01 -0.01 0.03 32 6 -0.02 0.02 0.01 -0.02 0.01 0.02 -0.01 0.01 -0.02 33 6 0.02 -0.02 0.03 0.03 -0.03 0.03 -0.02 0.02 -0.00 34 1 0.12 -0.11 0.02 0.20 -0.18 0.01 -0.20 0.16 0.02 35 1 -0.06 0.06 -0.06 -0.04 0.04 -0.03 -0.04 0.04 -0.07 36 1 0.07 -0.06 -0.20 0.08 -0.06 -0.26 -0.04 0.02 0.17 37 1 0.07 -0.06 0.02 0.14 -0.13 0.04 -0.18 0.16 -0.03 38 1 -0.09 0.09 -0.11 -0.09 0.08 -0.06 0.02 -0.02 -0.06 39 6 0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.03 0.01 40 6 -0.05 -0.04 0.00 -0.06 -0.05 -0.00 -0.00 -0.01 -0.00 41 6 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 -0.01 -0.00 42 6 0.04 -0.02 -0.02 0.05 -0.02 -0.02 0.01 0.01 -0.00 43 6 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.01 -0.01 0.00 44 6 0.01 0.06 0.02 0.01 0.07 0.03 -0.01 0.01 0.01 45 1 0.15 0.15 0.02 0.17 0.18 0.02 -0.03 -0.00 0.00 46 1 -0.05 -0.11 -0.03 -0.06 -0.16 -0.04 -0.02 -0.07 -0.02 47 1 0.25 -0.13 -0.11 0.31 -0.16 -0.14 0.04 -0.01 -0.02 48 1 0.11 0.11 0.02 0.11 0.12 0.02 -0.03 -0.02 0.00 49 1 -0.06 -0.20 -0.07 -0.07 -0.26 -0.10 -0.01 -0.07 -0.03 50 6 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 0.06 0.04 51 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.03 -0.11 52 6 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 -0.06 0.04 53 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.08 0.01 54 6 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.06 -0.06 55 6 -0.00 -0.01 0.01 0.00 -0.00 0.02 -0.01 -0.06 0.09 56 1 0.01 0.02 0.07 -0.02 0.03 0.09 0.02 0.03 0.32 57 1 -0.00 0.01 -0.03 0.00 -0.00 -0.01 -0.00 0.07 -0.25 58 1 0.00 0.08 0.01 0.00 0.10 0.00 0.01 0.56 0.06 59 1 -0.00 0.00 0.04 0.00 0.01 0.08 -0.01 0.02 0.22 60 1 0.00 0.01 -0.04 0.00 0.00 -0.04 0.01 0.17 -0.40 100 101 102 A A A Frequencies -- 1122.3244 1136.0124 1149.3541 Red. masses -- 2.4252 2.7114 2.2779 Frc consts -- 1.7998 2.0616 1.7729 IR Inten -- 16.2214 13.5827 7.1693 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.03 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 2 8 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.01 0.01 -0.00 -0.05 0.05 0.19 -0.02 0.02 0.09 4 6 -0.00 0.00 0.00 0.03 -0.13 -0.18 0.01 -0.04 -0.09 5 6 -0.00 0.00 0.00 0.01 -0.02 -0.03 -0.00 -0.00 0.00 6 8 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.04 7 8 0.00 -0.00 -0.00 -0.04 0.10 0.07 -0.02 0.06 -0.09 8 6 -0.00 0.00 0.00 0.02 -0.05 -0.11 0.02 -0.09 0.20 9 6 -0.00 0.00 -0.00 0.01 -0.04 0.10 -0.03 0.09 -0.14 10 1 0.00 -0.01 -0.01 -0.10 0.19 0.16 0.21 -0.36 -0.23 11 1 0.00 -0.01 -0.01 -0.05 0.20 0.17 0.08 -0.41 -0.26 12 1 -0.00 0.00 0.01 0.03 -0.07 -0.19 -0.07 0.16 0.45 13 1 0.00 -0.00 0.00 0.01 -0.03 -0.12 -0.01 -0.08 0.17 14 1 0.00 -0.00 0.00 0.02 -0.02 -0.12 0.04 -0.09 0.18 15 1 0.03 0.00 -0.01 0.41 -0.11 -0.37 0.18 -0.10 -0.18 16 1 0.03 0.03 0.01 -0.05 0.24 0.29 0.01 0.06 0.11 17 6 -0.00 -0.01 0.00 -0.05 0.00 -0.04 -0.02 -0.00 -0.02 18 6 0.02 -0.00 -0.00 -0.04 0.01 0.01 -0.02 0.01 0.00 19 6 -0.00 0.01 -0.01 0.02 -0.03 0.02 0.01 -0.01 0.01 20 6 -0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.01 21 6 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 22 6 -0.01 0.01 -0.01 0.03 -0.01 0.01 0.01 -0.00 0.00 23 1 -0.07 0.00 0.00 0.26 -0.02 -0.05 0.10 -0.01 -0.03 24 1 0.03 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.03 -0.05 0.05 0.06 0.14 -0.14 0.02 0.05 -0.05 26 1 -0.04 0.01 -0.00 0.17 -0.02 0.00 0.06 -0.01 -0.00 27 1 0.05 -0.03 0.02 -0.11 0.03 -0.07 -0.05 0.02 -0.03 28 6 0.19 -0.18 0.11 0.01 -0.02 0.01 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.04 0.04 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.05 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 -0.07 0.07 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 33 6 -0.01 0.00 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.19 0.18 0.09 -0.01 0.01 0.01 0.01 0.00 0.00 35 1 -0.22 0.21 -0.28 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 36 1 0.07 -0.06 -0.07 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 37 1 -0.24 0.23 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 38 1 -0.16 0.15 -0.37 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 39 6 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 40 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.06 0.06 0.02 0.03 0.02 -0.00 0.01 0.01 -0.00 46 1 -0.02 -0.06 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 47 1 0.11 -0.06 -0.05 0.02 -0.01 -0.01 0.01 -0.00 -0.00 48 1 0.04 0.04 0.00 0.02 0.02 0.00 0.01 0.01 0.00 49 1 -0.02 -0.10 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 50 6 0.00 -0.04 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 51 6 0.00 0.02 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 6 -0.00 0.04 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 53 6 -0.00 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 54 6 -0.00 0.03 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 55 6 0.00 0.03 -0.06 0.00 -0.01 0.01 0.00 -0.00 0.00 56 1 0.01 -0.04 -0.22 -0.05 -0.01 0.00 -0.04 -0.00 -0.01 57 1 -0.00 -0.04 0.13 0.01 -0.00 -0.01 0.01 -0.01 0.01 58 1 -0.01 -0.33 -0.03 0.00 0.03 -0.00 0.00 0.02 0.00 59 1 0.00 -0.01 -0.14 0.00 0.01 0.02 0.00 0.00 0.01 60 1 0.01 -0.08 0.21 -0.00 0.01 -0.01 -0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 1183.5276 1192.6483 1193.8065 Red. masses -- 2.4067 1.1052 1.0997 Frc consts -- 1.9863 0.9262 0.9234 IR Inten -- 368.0207 0.8619 0.2232 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.02 0.00 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.11 0.22 0.11 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 8 0.01 -0.02 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.04 -0.13 -0.06 0.00 0.01 0.00 0.00 0.00 -0.00 8 6 0.03 0.08 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 9 6 -0.03 -0.02 0.01 0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.01 0.07 0.12 -0.00 -0.01 -0.03 -0.00 -0.01 -0.02 11 1 0.05 0.02 -0.11 -0.01 0.00 0.03 -0.01 0.00 0.02 12 1 0.07 0.01 -0.02 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 13 1 -0.03 0.01 -0.14 0.02 -0.03 0.03 0.01 -0.02 0.02 14 1 0.03 -0.26 0.05 0.00 0.04 -0.03 0.00 0.02 -0.01 15 1 0.34 -0.72 -0.18 -0.01 0.01 0.00 -0.00 0.00 0.00 16 1 0.08 -0.13 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 0.04 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 19 6 0.00 0.01 -0.01 0.04 0.00 -0.01 0.00 -0.00 0.00 20 6 0.01 -0.00 0.00 -0.02 -0.04 0.04 -0.00 -0.00 0.00 21 6 -0.02 -0.00 0.00 -0.03 0.03 -0.02 -0.00 0.00 -0.00 22 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 23 1 -0.01 -0.01 -0.01 0.16 0.02 -0.03 0.01 0.00 -0.00 24 1 -0.05 0.02 -0.02 -0.32 0.29 -0.24 -0.01 0.01 -0.01 25 1 0.00 -0.01 0.01 -0.23 -0.45 0.44 -0.01 -0.01 0.01 26 1 0.05 0.01 -0.02 0.48 0.04 -0.08 0.01 0.00 -0.00 27 1 -0.11 0.11 -0.09 -0.11 0.11 -0.08 -0.00 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 35 1 -0.01 0.02 -0.03 0.00 -0.00 0.00 0.01 -0.01 0.02 36 1 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.03 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 38 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 39 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 40 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 0.00 42 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 -0.02 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 0.01 44 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 45 1 0.00 0.01 0.00 0.00 0.00 -0.00 -0.13 -0.08 0.00 46 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.02 0.45 0.16 47 1 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.54 -0.27 -0.24 48 1 -0.03 -0.02 0.00 0.02 0.01 -0.00 -0.44 -0.27 0.01 49 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.17 0.07 50 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 52 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 54 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 6 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 56 1 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 57 1 0.01 -0.05 0.06 -0.00 0.00 -0.00 0.00 0.02 -0.03 58 1 0.00 0.06 0.01 0.00 0.00 0.00 -0.00 -0.05 -0.01 59 1 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.02 0.04 60 1 0.01 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.01 -0.02 106 107 108 A A A Frequencies -- 1194.3881 1195.6612 1196.9124 Red. masses -- 1.5651 1.1053 1.1036 Frc consts -- 1.3155 0.9310 0.9315 IR Inten -- 24.5663 0.8686 0.5268 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.00 -0.01 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 0.03 -0.04 -0.02 0.00 -0.01 -0.00 0.00 -0.01 -0.00 6 8 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 8 -0.06 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.16 0.04 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 9 6 -0.11 -0.04 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 10 1 0.04 0.13 0.37 0.00 0.01 0.02 0.00 0.01 0.03 11 1 0.15 -0.07 -0.34 0.01 -0.00 -0.02 0.01 -0.00 -0.02 12 1 0.21 0.07 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 13 1 -0.25 0.35 -0.31 -0.01 0.02 -0.02 -0.02 0.02 -0.02 14 1 -0.03 -0.40 0.31 -0.00 -0.02 0.02 -0.00 -0.02 0.02 15 1 -0.08 0.14 0.04 -0.01 0.02 0.01 -0.02 0.03 0.01 16 1 -0.02 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 17 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.04 0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.03 -0.06 0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.00 26 1 0.05 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.03 -0.03 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.02 0.02 0.06 -0.00 0.00 0.00 32 6 0.00 -0.00 0.00 -0.02 0.02 -0.04 -0.00 0.00 -0.00 33 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 34 1 -0.02 0.01 0.00 0.13 -0.12 -0.02 0.01 -0.00 -0.00 35 1 0.02 -0.02 0.04 -0.22 0.21 -0.41 -0.01 0.01 -0.02 36 1 0.02 -0.02 -0.06 -0.21 0.16 0.60 -0.01 0.01 0.03 37 1 -0.03 0.03 0.00 0.36 -0.33 -0.05 0.02 -0.02 -0.00 38 1 0.01 -0.00 0.01 -0.07 0.06 -0.13 -0.01 0.01 -0.01 39 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 40 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 46 1 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.04 0.01 47 1 0.02 -0.01 -0.01 0.03 -0.02 -0.01 0.05 -0.02 -0.02 48 1 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.04 -0.02 0.00 49 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 50 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 52 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.05 53 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.01 54 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 55 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 56 1 0.01 0.01 0.03 -0.00 0.01 0.01 -0.01 -0.06 -0.14 57 1 -0.00 0.04 -0.05 0.00 0.02 -0.03 -0.01 -0.27 0.39 58 1 -0.00 -0.07 -0.01 -0.00 -0.04 -0.00 0.01 0.63 0.07 59 1 -0.00 0.01 0.03 0.00 0.01 0.02 0.00 -0.21 -0.49 60 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.11 0.16 109 110 111 A A A Frequencies -- 1213.8788 1223.5471 1224.7389 Red. masses -- 1.1372 1.1515 1.1499 Frc consts -- 0.9873 1.0157 1.0163 IR Inten -- 2.9904 4.4044 6.9448 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 6 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.00 16 1 0.04 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 17 6 -0.02 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 18 6 0.03 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.05 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 -0.03 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.06 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.51 0.05 -0.08 0.01 0.00 -0.00 0.01 0.00 -0.00 24 1 -0.30 0.28 -0.24 0.00 -0.00 0.00 -0.02 0.01 -0.01 25 1 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.46 -0.04 0.08 -0.00 -0.00 0.00 -0.03 -0.00 0.00 27 1 0.33 -0.31 0.25 0.01 -0.01 0.01 0.01 -0.01 0.01 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.02 -0.02 0.05 -0.01 0.01 -0.02 30 6 -0.00 0.00 0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 32 6 -0.00 0.00 -0.00 -0.02 0.02 -0.03 0.01 -0.01 0.01 33 6 0.00 -0.00 0.00 0.04 -0.04 -0.01 -0.02 0.02 0.00 34 1 0.01 -0.00 -0.00 0.33 -0.29 -0.05 -0.14 0.12 0.02 35 1 -0.00 0.00 -0.01 -0.18 0.18 -0.34 0.07 -0.07 0.14 36 1 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 37 1 -0.01 0.01 0.00 -0.33 0.30 0.04 0.14 -0.13 -0.02 38 1 0.00 -0.00 0.01 0.20 -0.19 0.37 -0.08 0.08 -0.16 39 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 6 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.05 -0.02 41 6 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.03 0.02 -0.00 42 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 6 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 0.04 0.01 44 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 45 1 0.02 0.01 -0.00 -0.18 -0.11 0.01 -0.39 -0.24 0.01 46 1 -0.00 -0.03 -0.01 0.01 0.20 0.07 0.03 0.43 0.16 47 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 1 -0.02 -0.01 0.00 0.16 0.10 -0.00 0.35 0.21 -0.01 49 1 0.00 0.02 0.01 -0.01 -0.19 -0.07 -0.02 -0.42 -0.17 50 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 52 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 53 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 54 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 55 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 56 1 -0.00 -0.01 -0.01 -0.01 0.03 0.07 0.00 -0.04 -0.09 57 1 0.00 -0.01 0.02 0.00 0.05 -0.07 -0.00 -0.06 0.09 58 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 59 1 0.00 0.01 0.02 0.00 -0.03 -0.08 -0.00 0.04 0.09 60 1 0.00 0.01 -0.01 -0.00 -0.04 0.06 0.00 0.06 -0.08 112 113 114 A A A Frequencies -- 1230.3288 1238.0890 1280.6988 Red. masses -- 1.1611 2.3664 1.6553 Frc consts -- 1.0356 2.1372 1.5996 IR Inten -- 5.7710 4.3738 114.8043 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 2 8 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.01 0.04 3 6 -0.00 0.00 0.01 -0.13 0.02 -0.01 0.07 -0.11 -0.06 4 6 -0.00 -0.00 0.00 0.01 -0.00 -0.05 0.02 -0.05 -0.05 5 6 -0.00 0.01 0.01 0.01 -0.02 -0.00 -0.03 0.11 0.06 6 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 7 8 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.03 -0.03 8 6 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 11 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 12 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 13 1 0.00 0.00 0.01 -0.00 0.01 0.01 0.04 -0.09 -0.02 14 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.04 -0.11 -0.04 15 1 0.04 -0.04 -0.02 0.02 0.06 -0.05 -0.13 0.37 0.05 16 1 0.01 -0.02 -0.01 -0.58 0.34 0.16 -0.11 0.75 0.39 17 6 0.00 -0.00 0.00 0.28 -0.04 0.03 -0.04 0.06 -0.02 18 6 0.00 -0.00 0.00 0.05 -0.04 0.03 -0.01 -0.01 0.00 19 6 -0.00 0.00 -0.00 -0.06 0.06 -0.05 -0.00 -0.02 0.01 20 6 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 0.01 -0.01 21 6 -0.00 0.00 -0.00 -0.08 -0.02 0.03 0.02 -0.01 0.00 22 6 0.00 0.00 -0.00 0.02 -0.03 0.02 -0.02 -0.01 0.00 23 1 0.02 0.00 -0.01 -0.39 -0.07 0.10 -0.02 0.02 0.03 24 1 -0.01 0.01 -0.01 -0.28 0.15 -0.12 0.03 -0.01 0.01 25 1 0.00 0.00 -0.00 -0.01 -0.03 0.03 -0.01 -0.01 0.02 26 1 -0.03 -0.00 0.00 -0.30 0.04 -0.01 0.11 -0.01 -0.00 27 1 0.01 -0.01 0.01 -0.06 0.07 -0.06 0.07 -0.07 0.07 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.09 0.07 0.01 0.02 -0.02 -0.00 0.00 0.01 0.00 35 1 0.05 -0.05 0.09 -0.01 0.01 -0.02 0.01 -0.00 0.01 36 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.08 -0.07 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 38 1 -0.05 0.05 -0.10 0.02 -0.01 0.02 -0.00 0.00 -0.01 39 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 40 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 41 6 0.01 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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 45 1 -0.06 -0.04 0.00 0.02 0.01 -0.00 -0.03 -0.01 0.00 46 1 0.00 0.06 0.02 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 47 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 48 1 0.04 0.03 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 49 1 -0.00 -0.06 -0.02 0.00 0.01 0.01 -0.00 0.02 0.01 50 6 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 51 6 0.00 -0.04 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 52 6 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 54 6 0.00 0.02 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.01 55 6 -0.00 0.03 0.06 0.00 -0.00 0.00 -0.00 0.01 0.01 56 1 0.00 0.19 0.44 -0.01 0.00 0.00 0.01 0.01 0.02 57 1 0.01 0.29 -0.42 0.00 0.01 -0.01 -0.00 0.00 -0.00 58 1 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 59 1 0.01 -0.17 -0.40 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 60 1 -0.01 -0.28 0.39 -0.00 -0.01 0.01 0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 1305.9542 1326.4292 1328.0976 Red. masses -- 1.1031 3.7151 3.4645 Frc consts -- 1.1084 3.8511 3.6004 IR Inten -- 0.3382 4.3190 4.4643 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 2 8 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 -0.01 3 6 -0.00 0.00 0.00 0.03 -0.00 0.02 0.02 0.02 0.03 4 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 5 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 6 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.08 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.01 -0.08 -0.23 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.08 0.05 0.23 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.10 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.21 0.58 0.25 0.00 -0.02 -0.01 -0.00 0.00 0.00 14 1 0.19 -0.57 -0.23 0.01 -0.03 -0.01 0.00 -0.00 -0.00 15 1 -0.01 -0.00 0.00 -0.02 0.06 0.01 -0.00 0.01 -0.00 16 1 0.00 -0.01 -0.00 -0.21 -0.19 -0.07 -0.17 -0.24 -0.10 17 6 -0.00 -0.00 0.00 0.01 0.06 -0.05 0.01 0.05 -0.05 18 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 19 6 0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.01 20 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 21 6 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.02 -0.02 0.02 22 6 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.02 -0.01 0.01 23 1 0.00 -0.00 -0.00 -0.10 -0.02 0.02 -0.10 -0.02 0.02 24 1 0.00 -0.00 0.00 -0.06 0.05 -0.04 -0.06 0.05 -0.04 25 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 0.00 0.13 0.00 -0.01 0.10 0.00 -0.01 27 1 -0.00 0.00 -0.00 0.09 -0.10 0.08 0.08 -0.09 0.07 28 6 0.00 -0.00 -0.00 -0.09 0.06 0.23 -0.05 0.04 0.14 29 6 -0.00 -0.00 0.00 -0.03 0.04 -0.12 -0.02 0.02 -0.07 30 6 -0.00 0.00 0.00 0.10 -0.09 -0.02 0.06 -0.05 -0.01 31 6 0.00 -0.00 -0.00 -0.03 0.02 0.09 -0.02 0.01 0.05 32 6 0.00 -0.00 0.00 -0.04 0.04 -0.12 -0.03 0.03 -0.07 33 6 -0.00 0.00 0.00 0.09 -0.08 -0.04 0.05 -0.04 -0.03 34 1 -0.00 0.00 0.00 0.23 -0.21 -0.06 0.15 -0.13 -0.04 35 1 -0.00 -0.00 -0.00 0.14 -0.13 0.22 0.08 -0.08 0.14 36 1 -0.00 0.00 0.00 0.03 -0.02 -0.08 0.02 -0.01 -0.04 37 1 0.00 -0.00 0.00 -0.21 0.19 0.01 -0.12 0.11 0.01 38 1 0.00 -0.00 0.00 -0.11 0.10 -0.25 -0.07 0.07 -0.17 39 6 -0.00 0.00 0.00 -0.17 0.09 0.09 0.19 -0.10 -0.08 40 6 -0.00 -0.00 -0.00 0.02 -0.09 -0.04 -0.02 0.09 0.04 41 6 0.00 0.00 0.00 0.10 0.04 -0.01 -0.11 -0.05 0.01 42 6 -0.00 0.00 0.00 -0.07 0.03 0.03 0.07 -0.04 -0.03 43 6 -0.00 -0.00 -0.00 0.00 -0.10 -0.04 -0.00 0.11 0.04 44 6 0.00 0.00 0.00 0.09 0.03 -0.01 -0.10 -0.03 0.01 45 1 0.00 0.00 -0.00 0.23 0.12 -0.01 -0.26 -0.13 0.02 46 1 -0.00 -0.00 -0.00 0.02 0.21 0.07 -0.02 -0.23 -0.08 47 1 0.00 -0.00 -0.00 0.05 -0.03 -0.02 -0.05 0.03 0.02 48 1 -0.00 0.00 0.00 -0.19 -0.13 0.00 0.22 0.16 -0.00 49 1 0.00 0.00 0.00 0.02 -0.26 -0.10 -0.02 0.28 0.11 50 6 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.16 -0.01 51 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.04 52 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.07 53 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 54 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.06 55 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.06 56 1 0.00 0.00 -0.00 -0.01 0.01 0.02 0.01 0.11 0.21 57 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.09 0.14 58 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 59 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.19 60 1 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.01 0.16 -0.18 118 119 120 A A A Frequencies -- 1330.1453 1336.1887 1366.2209 Red. masses -- 2.2052 3.8992 1.6847 Frc consts -- 2.2988 4.1017 1.8528 IR Inten -- 5.8478 1.5349 1.7240 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 2 8 0.00 0.02 -0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.00 3 6 0.08 0.00 0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 5 6 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 14 1 0.01 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 15 1 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.02 0.03 0.01 16 1 -0.43 -0.45 -0.15 0.05 0.10 0.04 -0.08 -0.03 -0.01 17 6 0.02 0.15 -0.14 -0.01 -0.02 0.02 -0.01 -0.02 0.02 18 6 0.01 -0.04 0.03 -0.00 0.01 -0.01 -0.04 0.03 -0.03 19 6 -0.08 -0.03 0.03 0.02 0.00 -0.01 0.04 0.00 -0.00 20 6 0.02 0.04 -0.04 -0.00 -0.01 0.01 -0.02 -0.04 0.04 21 6 0.06 -0.06 0.05 -0.01 0.01 -0.01 -0.03 0.02 -0.02 22 6 -0.07 -0.03 0.03 0.01 0.00 -0.01 0.06 0.00 -0.01 23 1 -0.27 -0.05 0.06 0.03 0.01 -0.01 -0.16 -0.02 0.03 24 1 -0.16 0.14 -0.12 0.03 -0.02 0.02 -0.03 0.02 -0.02 25 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.04 0.08 -0.08 26 1 0.33 0.00 -0.03 -0.05 -0.00 0.00 0.04 0.00 -0.00 27 1 0.23 -0.25 0.21 -0.03 0.04 -0.03 0.10 -0.10 0.08 28 6 0.03 -0.02 -0.08 -0.04 0.04 0.11 0.00 0.00 0.00 29 6 0.01 -0.01 0.04 -0.02 0.02 -0.06 0.00 -0.00 0.01 30 6 -0.03 0.03 0.01 0.05 -0.05 -0.01 -0.00 0.00 -0.00 31 6 0.01 -0.01 -0.03 -0.02 0.01 0.05 0.00 -0.00 -0.01 32 6 0.02 -0.02 0.04 -0.02 0.02 -0.06 0.00 -0.00 0.00 33 6 -0.03 0.02 0.02 0.05 -0.04 -0.02 -0.01 0.01 -0.00 34 1 -0.08 0.08 0.02 0.12 -0.09 -0.03 0.03 -0.02 -0.00 35 1 -0.05 0.05 -0.08 0.07 -0.07 0.11 0.01 -0.01 0.01 36 1 -0.01 0.01 0.02 0.01 -0.01 -0.04 -0.01 0.01 0.02 37 1 0.07 -0.06 -0.01 -0.10 0.09 0.01 -0.01 0.01 0.00 38 1 0.04 -0.03 0.08 -0.05 0.04 -0.11 -0.01 0.02 -0.03 39 6 0.01 -0.00 -0.01 0.11 -0.06 -0.06 0.02 -0.00 -0.01 40 6 -0.00 -0.01 -0.00 -0.01 0.05 0.02 -0.02 -0.12 -0.04 41 6 -0.00 0.00 0.00 -0.06 -0.03 0.01 0.03 0.03 0.00 42 6 -0.00 0.00 0.00 0.04 -0.02 -0.02 -0.10 0.05 0.04 43 6 -0.00 0.00 0.00 -0.00 0.06 0.02 -0.01 -0.04 -0.01 44 6 -0.00 0.00 0.00 -0.06 -0.02 0.01 0.09 0.07 0.01 45 1 -0.04 -0.02 0.00 -0.16 -0.08 0.01 -0.49 -0.28 0.02 46 1 -0.00 -0.01 -0.01 -0.01 -0.13 -0.05 -0.02 -0.19 -0.07 47 1 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.24 -0.12 -0.11 48 1 0.03 0.02 0.00 0.13 0.09 -0.00 0.20 0.14 -0.00 49 1 -0.00 0.02 0.01 -0.01 0.19 0.07 0.01 0.54 0.22 50 6 0.01 0.07 0.00 0.01 0.29 0.03 -0.00 -0.01 -0.00 51 6 -0.00 -0.02 0.02 -0.00 -0.10 0.09 -0.00 0.00 -0.00 52 6 -0.00 -0.02 -0.03 -0.00 -0.08 -0.13 -0.00 0.00 0.00 53 6 0.00 0.02 0.00 0.00 0.11 0.02 0.00 0.00 0.00 54 6 -0.00 -0.02 0.03 -0.01 -0.10 0.12 0.00 0.00 -0.00 55 6 -0.00 -0.02 -0.03 0.00 -0.08 -0.11 -0.00 0.00 -0.00 56 1 0.00 -0.04 -0.07 -0.03 -0.18 -0.34 0.00 0.01 0.02 57 1 0.00 0.04 -0.06 0.02 0.17 -0.27 -0.00 -0.01 0.01 58 1 0.00 -0.02 -0.00 0.00 -0.06 -0.00 -0.00 -0.01 -0.00 59 1 0.00 0.02 0.07 0.00 0.12 0.32 -0.00 -0.00 -0.01 60 1 -0.00 -0.06 0.07 -0.03 -0.25 0.29 0.00 0.01 -0.01 121 122 123 A A A Frequencies -- 1367.6138 1371.7466 1376.0752 Red. masses -- 2.0090 1.5578 1.5527 Frc consts -- 2.2139 1.7271 1.7323 IR Inten -- 0.4284 1.2047 4.8848 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 6 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 14 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 15 1 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.05 0.01 16 1 -0.11 -0.03 -0.00 0.01 0.01 0.00 -0.04 -0.03 -0.02 17 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 18 6 -0.11 0.08 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.05 -0.10 0.10 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.05 0.04 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.15 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.50 -0.06 0.09 -0.01 -0.00 0.00 0.03 0.00 -0.01 24 1 -0.12 0.10 -0.08 -0.00 0.00 -0.00 0.01 -0.01 0.01 25 1 0.12 0.23 -0.23 0.00 0.00 -0.00 -0.01 -0.01 0.01 26 1 0.20 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.00 0.00 27 1 0.32 -0.32 0.25 0.00 -0.00 0.00 -0.02 0.02 -0.02 28 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.01 -0.00 -0.01 29 6 -0.00 0.00 -0.00 -0.06 0.06 -0.07 -0.02 0.02 -0.03 30 6 0.00 -0.00 0.00 0.03 -0.03 0.01 0.01 -0.01 0.00 31 6 -0.00 0.00 0.00 -0.04 0.03 0.10 -0.01 0.01 0.04 32 6 -0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.01 -0.01 33 6 0.00 -0.00 0.00 0.09 -0.08 0.01 0.03 -0.03 0.00 34 1 -0.02 0.01 0.00 -0.42 0.37 0.07 -0.19 0.16 0.03 35 1 -0.01 0.01 -0.01 -0.10 0.10 -0.17 -0.05 0.04 -0.08 36 1 0.00 -0.00 -0.01 0.10 -0.07 -0.27 0.04 -0.03 -0.12 37 1 0.01 -0.01 -0.00 0.16 -0.15 -0.01 0.08 -0.07 -0.01 38 1 0.01 -0.01 0.02 0.22 -0.22 0.46 0.09 -0.09 0.19 39 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 6 0.01 0.05 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 41 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.04 -0.02 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 43 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 -0.04 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 45 1 0.22 0.13 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 46 1 0.01 0.09 0.03 -0.00 -0.02 -0.01 0.00 0.00 0.00 47 1 -0.11 0.05 0.05 0.02 -0.01 -0.01 0.00 -0.00 -0.00 48 1 -0.09 -0.06 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 49 1 -0.00 -0.25 -0.10 0.00 0.04 0.02 0.00 0.00 0.00 50 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 51 6 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.00 -0.06 0.10 52 6 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.04 53 6 0.00 0.00 0.00 -0.00 -0.05 -0.01 0.00 0.11 0.01 54 6 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.02 0.04 55 6 0.00 -0.00 -0.00 -0.00 0.01 0.05 0.00 -0.02 -0.10 56 1 0.00 0.01 0.01 0.02 -0.10 -0.20 -0.01 0.24 0.51 57 1 -0.00 -0.00 0.00 -0.00 0.04 -0.06 -0.00 -0.10 0.15 58 1 0.00 -0.01 -0.00 0.00 0.11 0.01 -0.00 -0.28 -0.03 59 1 0.00 -0.00 -0.01 0.00 0.03 0.07 -0.00 -0.08 -0.21 60 1 -0.00 0.01 -0.01 -0.00 -0.14 0.18 0.01 0.33 -0.44 124 125 126 A A A Frequencies -- 1383.6621 1413.4110 1437.6467 Red. masses -- 1.4874 1.3281 1.5482 Frc consts -- 1.6777 1.5632 1.8853 IR Inten -- 76.5204 4.3751 56.9720 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 3 6 -0.01 -0.06 -0.02 -0.06 0.01 -0.00 -0.11 0.06 0.01 4 6 -0.05 0.12 0.03 0.00 0.02 0.01 0.06 -0.10 -0.02 5 6 0.01 -0.06 -0.03 0.02 -0.05 -0.01 -0.01 0.06 0.02 6 8 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 7 8 0.00 -0.01 0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.01 8 6 0.02 -0.05 -0.04 -0.03 0.08 0.07 0.00 -0.00 0.00 9 6 -0.00 0.01 -0.02 -0.00 -0.00 0.06 0.02 -0.04 -0.08 10 1 0.03 0.02 0.06 -0.07 -0.14 -0.20 0.02 0.23 0.21 11 1 -0.05 -0.00 0.05 0.16 -0.07 -0.18 -0.18 0.18 0.20 12 1 -0.01 0.03 0.10 0.03 -0.06 -0.33 -0.03 0.03 0.37 13 1 -0.07 0.25 0.11 0.09 -0.41 -0.23 0.01 0.02 0.04 14 1 -0.11 0.25 0.12 0.21 -0.40 -0.23 -0.03 0.01 0.04 15 1 0.24 -0.39 -0.14 -0.00 -0.00 0.00 -0.21 0.34 0.14 16 1 0.45 0.36 0.18 0.42 0.06 0.00 0.55 -0.11 -0.11 17 6 0.02 0.05 -0.05 0.02 0.01 -0.02 0.03 -0.01 -0.00 18 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 19 6 -0.06 -0.01 0.01 -0.04 0.00 0.00 -0.05 0.01 -0.00 20 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 21 6 0.03 -0.03 0.03 0.02 -0.02 0.02 0.03 -0.03 0.02 22 6 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 23 1 -0.18 -0.01 0.03 -0.10 -0.00 0.01 -0.10 0.01 -0.01 24 1 -0.12 0.11 -0.09 -0.10 0.08 -0.07 -0.13 0.12 -0.10 25 1 0.04 0.07 -0.07 0.03 0.07 -0.06 0.05 0.11 -0.10 26 1 0.21 0.01 -0.03 0.12 0.01 -0.02 0.13 0.02 -0.03 27 1 0.11 -0.10 0.08 0.04 -0.03 0.02 0.03 -0.01 -0.01 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 6 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 46 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 49 1 0.00 0.05 0.02 0.00 0.01 0.00 -0.00 0.01 0.00 50 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 51 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 52 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 53 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 54 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 55 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 56 1 -0.02 0.03 0.05 -0.01 0.01 0.01 0.02 -0.01 -0.01 57 1 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.00 58 1 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 59 1 0.00 -0.01 -0.03 0.00 -0.00 -0.01 -0.00 0.01 0.02 60 1 -0.00 0.04 -0.05 -0.00 0.01 -0.01 0.00 -0.01 0.01 127 128 129 A A A Frequencies -- 1451.4497 1479.6839 1480.3858 Red. masses -- 1.4950 2.1010 2.1062 Frc consts -- 1.8556 2.7102 2.7196 IR Inten -- 9.7885 14.8020 13.0487 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.03 0.06 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.02 -0.07 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 8 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.03 0.07 0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.03 -0.08 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.36 0.23 -0.01 0.00 -0.01 -0.00 0.00 -0.00 11 1 -0.20 0.31 0.23 0.01 -0.00 -0.01 0.00 -0.00 -0.00 12 1 -0.02 0.00 0.45 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.05 -0.31 -0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.17 -0.28 -0.17 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.12 -0.19 -0.08 0.01 -0.00 -0.01 0.00 -0.00 -0.00 16 1 -0.19 0.07 0.06 -0.00 0.00 0.00 0.00 0.01 0.00 17 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.03 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.05 -0.05 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.02 -0.05 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 27 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.02 0.02 0.07 -0.01 0.01 0.04 29 6 -0.00 -0.00 0.00 0.04 -0.03 -0.02 0.02 -0.02 -0.01 30 6 0.00 -0.00 -0.00 -0.06 0.05 -0.02 -0.03 0.03 -0.01 31 6 -0.00 0.00 0.00 -0.02 0.01 0.05 -0.01 0.01 0.03 32 6 -0.00 0.00 -0.00 0.05 -0.05 0.04 0.03 -0.03 0.02 33 6 0.00 -0.00 -0.00 -0.02 0.02 -0.05 -0.01 0.01 -0.03 34 1 -0.00 -0.00 -0.00 0.06 -0.05 -0.06 0.04 -0.04 -0.04 35 1 -0.00 -0.00 -0.00 -0.07 0.07 -0.21 -0.04 0.05 -0.13 36 1 0.00 -0.00 -0.00 0.10 -0.08 -0.29 0.06 -0.05 -0.18 37 1 -0.00 0.00 -0.00 0.18 -0.16 -0.06 0.11 -0.10 -0.04 38 1 0.00 0.00 0.00 0.01 -0.00 -0.08 0.00 -0.00 -0.05 39 6 -0.00 0.00 0.00 0.05 -0.02 -0.02 -0.11 0.05 0.05 40 6 0.00 -0.00 -0.00 -0.04 -0.02 0.00 0.09 0.04 -0.01 41 6 -0.00 -0.00 0.00 0.04 0.05 0.01 -0.08 -0.11 -0.02 42 6 -0.00 0.00 0.00 0.03 -0.02 -0.02 -0.08 0.04 0.03 43 6 0.00 -0.00 -0.00 -0.03 -0.05 -0.01 0.06 0.12 0.03 44 6 -0.00 -0.00 0.00 -0.01 0.04 0.02 0.02 -0.08 -0.04 45 1 0.00 0.00 0.00 -0.06 0.01 0.02 0.13 -0.02 -0.04 46 1 0.00 0.00 -0.00 -0.02 0.17 0.07 0.05 -0.41 -0.17 47 1 0.00 -0.00 -0.00 -0.20 0.10 0.09 0.47 -0.24 -0.21 48 1 0.00 0.00 0.00 -0.17 -0.07 0.02 0.38 0.16 -0.04 49 1 0.00 0.00 -0.00 -0.04 0.06 0.04 0.09 -0.14 -0.08 50 6 -0.00 -0.00 -0.00 -0.01 -0.11 -0.01 -0.00 -0.04 -0.01 51 6 -0.00 0.00 0.00 0.00 0.04 0.07 0.00 0.01 0.02 52 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.04 53 6 -0.00 0.00 -0.00 -0.00 -0.08 -0.01 -0.00 -0.03 -0.00 54 6 -0.00 -0.00 0.00 -0.00 -0.02 0.11 -0.00 -0.01 0.04 55 6 0.00 -0.00 0.00 0.01 0.06 -0.05 0.00 0.02 -0.02 56 1 -0.01 0.00 0.00 0.00 0.12 0.05 -0.00 0.04 0.02 57 1 0.00 0.00 -0.00 0.01 0.25 -0.26 0.01 0.09 -0.09 58 1 -0.00 -0.00 -0.00 0.01 0.47 0.05 0.00 0.16 0.02 59 1 0.00 -0.00 -0.01 -0.00 0.20 0.30 0.00 0.07 0.10 60 1 -0.00 0.01 -0.01 0.01 0.14 -0.05 -0.00 0.05 -0.02 130 131 132 A A A Frequencies -- 1483.6605 1504.7444 1517.4080 Red. masses -- 2.1357 2.1046 1.0409 Frc consts -- 2.7698 2.8077 1.4121 IR Inten -- 15.9468 7.0653 4.5752 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 8 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.06 0.00 -0.02 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 6 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.02 -0.00 10 1 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.19 -0.44 -0.09 11 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.10 0.48 0.08 12 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.68 0.22 0.04 13 1 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.04 14 1 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.04 15 1 -0.00 -0.00 -0.00 0.04 -0.06 -0.03 0.00 -0.00 -0.00 16 1 -0.01 -0.00 -0.00 -0.42 0.03 0.01 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.06 -0.10 0.11 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.10 0.00 -0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.11 0.05 -0.03 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.05 -0.09 0.08 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.13 -0.03 0.02 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.07 0.06 -0.05 0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 0.20 0.09 -0.10 -0.00 -0.00 -0.00 24 1 0.01 -0.01 0.01 -0.16 0.25 -0.22 0.00 -0.00 0.00 25 1 -0.00 -0.01 0.01 0.20 0.40 -0.39 -0.00 -0.00 0.00 26 1 -0.01 -0.00 0.00 0.31 0.09 -0.11 -0.00 -0.00 0.00 27 1 0.00 -0.00 0.00 -0.07 0.18 -0.15 -0.00 -0.00 -0.00 28 6 0.04 -0.03 -0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.06 0.05 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.09 -0.08 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.03 -0.02 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.08 0.08 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 0.03 -0.03 0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 34 1 -0.12 0.10 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.11 -0.11 0.32 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.16 0.12 0.46 -0.00 0.00 0.01 0.00 -0.00 -0.00 37 1 -0.27 0.24 0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 38 1 -0.01 -0.00 0.15 0.00 0.00 0.00 0.00 -0.00 0.00 39 6 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 40 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 43 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 45 1 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 46 1 0.01 -0.05 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 47 1 0.06 -0.03 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 48 1 0.04 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.00 -0.09 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.00 0.03 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 52 6 0.00 0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 -0.00 -0.06 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 6 -0.00 -0.02 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 6 0.00 0.05 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 56 1 0.00 0.09 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 57 1 0.01 0.20 -0.20 0.00 0.00 -0.00 0.00 0.00 -0.01 58 1 0.01 0.37 0.04 0.00 0.01 0.00 0.00 0.00 -0.00 59 1 -0.00 0.15 0.22 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 1 0.01 0.11 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.01 133 134 135 A A A Frequencies -- 1527.1464 1532.9781 1534.2472 Red. masses -- 1.0498 1.9900 1.9847 Frc consts -- 1.4425 2.7553 2.7525 IR Inten -- 1.2281 5.4044 7.4484 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.01 0.03 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.38 -0.16 0.38 0.00 -0.00 0.00 0.01 -0.00 0.01 11 1 -0.26 -0.34 0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.01 12 1 0.03 -0.01 -0.27 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.25 0.04 -0.30 -0.01 0.00 -0.01 0.01 -0.00 0.01 14 1 0.20 0.19 -0.28 0.01 0.01 -0.01 -0.00 -0.01 0.01 15 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.08 0.07 -0.04 29 6 -0.00 0.00 0.00 0.00 -0.00 0.01 0.03 -0.03 0.12 30 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.09 -0.08 -0.06 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.06 -0.03 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.03 0.13 33 6 0.00 0.00 0.00 0.01 -0.01 -0.00 0.09 -0.08 -0.06 34 1 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.36 0.32 -0.01 35 1 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.22 0.21 -0.33 36 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.06 -0.06 37 1 -0.00 0.00 0.00 -0.02 0.02 -0.00 -0.32 0.29 -0.02 38 1 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.25 0.24 -0.39 39 6 0.00 0.00 0.00 -0.05 -0.10 -0.02 0.00 0.01 0.00 40 6 0.00 -0.00 -0.00 -0.04 0.11 0.05 0.00 -0.01 -0.00 41 6 -0.00 -0.00 0.00 0.12 0.03 -0.02 -0.01 -0.00 0.00 42 6 0.00 0.00 0.00 -0.05 -0.07 -0.01 0.01 0.00 0.00 43 6 0.00 -0.00 -0.00 -0.04 0.10 0.05 0.00 -0.01 -0.00 44 6 -0.00 -0.00 0.00 0.12 0.04 -0.02 -0.01 -0.00 0.00 45 1 0.00 0.00 0.00 -0.42 -0.30 -0.01 0.03 0.02 -0.00 46 1 0.00 0.00 0.00 -0.07 -0.39 -0.13 0.00 0.03 0.01 47 1 0.00 0.00 -0.00 -0.06 -0.08 -0.02 0.00 0.01 0.00 48 1 0.00 0.00 0.00 -0.34 -0.27 -0.01 0.02 0.02 0.00 49 1 0.00 0.00 0.00 -0.07 -0.42 -0.15 0.01 0.03 0.01 50 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 51 6 -0.00 -0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.00 52 6 0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.00 -0.00 -0.00 53 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 54 6 -0.00 -0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.00 55 6 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 56 1 0.00 -0.00 -0.00 -0.00 0.05 0.14 0.01 0.01 0.02 57 1 0.00 0.01 -0.01 -0.00 -0.05 0.10 -0.00 -0.00 0.01 58 1 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.00 0.00 59 1 -0.00 0.00 -0.00 -0.00 0.03 0.11 -0.00 0.00 0.01 60 1 0.00 0.01 -0.01 -0.00 -0.06 0.11 0.00 -0.00 0.01 136 137 138 A A A Frequencies -- 1535.9118 1546.7187 1547.2818 Red. masses -- 1.9289 1.0900 2.2102 Frc consts -- 2.6809 1.5363 3.1176 IR Inten -- 6.3967 3.0897 9.9949 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 4 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 6 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.01 -0.01 0.05 -0.06 0.00 -0.01 0.01 9 6 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.00 -0.00 0.00 10 1 -0.01 -0.01 -0.01 0.24 -0.09 0.26 -0.03 0.01 -0.03 11 1 0.01 0.01 -0.01 -0.18 -0.22 0.23 0.02 0.03 -0.03 12 1 0.01 0.00 0.01 0.02 -0.01 -0.20 -0.00 0.00 0.03 13 1 -0.03 0.01 -0.04 0.41 -0.17 0.38 -0.05 0.02 -0.05 14 1 0.03 0.03 -0.03 -0.26 -0.39 0.34 0.03 0.05 -0.05 15 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 0.00 17 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.13 0.05 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.09 0.08 19 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.15 0.04 -0.05 20 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.10 0.03 -0.02 21 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.07 -0.10 0.09 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.10 0.04 -0.05 23 1 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.46 0.01 0.03 24 1 0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.33 0.25 -0.20 25 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.13 0.03 -0.01 26 1 0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.49 -0.01 0.05 27 1 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.33 0.23 -0.18 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 34 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 38 1 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 40 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 41 6 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 6 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 45 1 0.11 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.02 0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 48 1 0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 49 1 0.02 0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.00 -0.02 0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 51 6 0.00 0.10 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 52 6 -0.00 -0.09 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 53 6 -0.00 -0.01 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 54 6 0.00 0.10 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 55 6 -0.00 -0.08 -0.10 0.00 -0.00 -0.00 -0.00 0.00 -0.00 56 1 -0.01 0.17 0.50 -0.00 0.01 0.02 0.00 -0.00 -0.00 57 1 -0.01 -0.19 0.37 -0.00 -0.01 0.01 -0.00 0.00 -0.00 58 1 -0.00 0.00 0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 59 1 -0.00 0.12 0.40 -0.00 0.00 0.02 -0.00 0.00 -0.00 60 1 -0.00 -0.22 0.40 -0.00 -0.01 0.02 0.00 0.00 -0.00 139 140 141 A A A Frequencies -- 1631.0618 1631.5164 1633.1017 Red. masses -- 5.0365 5.0769 5.0948 Frc consts -- 7.8944 7.9622 8.0058 IR Inten -- 1.5602 0.2704 0.8998 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 16 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 -0.03 0.03 0.08 -0.05 0.04 0.12 0.06 -0.05 -0.16 29 6 -0.01 0.01 -0.07 -0.01 0.01 -0.11 0.01 -0.02 0.14 30 6 -0.04 0.03 0.06 -0.07 0.06 0.09 0.08 -0.06 -0.12 31 6 0.05 -0.04 -0.14 0.07 -0.06 -0.20 -0.09 0.07 0.24 32 6 -0.01 0.01 0.08 -0.02 0.01 0.12 0.02 -0.01 -0.15 33 6 0.05 -0.04 -0.04 0.08 -0.07 -0.06 -0.09 0.08 0.08 34 1 -0.10 0.09 -0.03 -0.15 0.13 -0.04 0.17 -0.15 0.05 35 1 -0.07 0.06 -0.01 -0.09 0.09 -0.00 0.12 -0.11 0.02 36 1 -0.07 0.05 0.20 -0.10 0.08 0.29 0.13 -0.10 -0.35 37 1 0.05 -0.04 0.06 0.08 -0.08 0.09 -0.09 0.08 -0.11 38 1 0.07 -0.07 0.07 0.11 -0.10 0.11 -0.14 0.13 -0.13 39 6 0.12 -0.08 -0.06 -0.13 0.09 0.07 -0.04 0.03 0.02 40 6 -0.04 0.13 0.06 0.05 -0.14 -0.07 0.02 -0.04 -0.02 41 6 0.10 -0.05 -0.04 -0.12 0.05 0.05 -0.04 0.01 0.02 42 6 -0.19 0.12 0.09 0.22 -0.13 -0.10 0.07 -0.04 -0.03 43 6 0.08 -0.12 -0.07 -0.09 0.13 0.07 -0.03 0.04 0.02 44 6 -0.10 0.01 0.03 0.12 -0.01 -0.03 0.04 -0.00 -0.01 45 1 0.12 0.15 0.03 -0.13 -0.16 -0.03 -0.04 -0.05 -0.01 46 1 0.11 0.15 0.03 -0.12 -0.15 -0.03 -0.04 -0.04 -0.01 47 1 0.30 -0.13 -0.13 -0.33 0.15 0.15 -0.10 0.05 0.05 48 1 0.02 -0.11 -0.05 -0.00 0.14 0.05 0.00 0.05 0.02 49 1 -0.06 -0.20 -0.07 0.07 0.23 0.08 0.02 0.07 0.02 50 6 -0.01 -0.15 0.00 -0.01 -0.09 -0.00 -0.01 -0.16 0.00 51 6 0.00 0.12 -0.08 0.00 0.07 -0.05 0.00 0.13 -0.09 52 6 -0.00 -0.12 -0.02 -0.00 -0.07 -0.01 -0.00 -0.13 -0.02 53 6 0.00 0.24 0.01 0.00 0.14 0.01 0.00 0.24 0.01 54 6 -0.01 -0.14 0.05 -0.00 -0.08 0.03 -0.01 -0.15 0.05 55 6 0.00 0.09 0.05 0.00 0.06 0.03 0.00 0.10 0.05 56 1 0.01 -0.01 -0.20 0.00 -0.01 -0.12 0.00 0.00 -0.19 57 1 0.00 -0.01 -0.17 0.00 -0.01 -0.10 0.01 -0.00 -0.17 58 1 -0.00 -0.35 -0.05 -0.00 -0.21 -0.03 -0.00 -0.35 -0.05 59 1 -0.00 -0.09 0.10 -0.00 -0.05 0.06 -0.00 -0.09 0.11 60 1 -0.00 -0.09 0.23 -0.00 -0.06 0.13 -0.00 -0.10 0.24 142 143 144 A A A Frequencies -- 1645.2841 1645.9678 1648.7909 Red. masses -- 5.4417 5.1136 5.2515 Frc consts -- 8.6790 8.1624 8.4114 IR Inten -- 0.9933 0.1134 0.5551 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 6 8 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.24 0.03 -0.00 0.03 -0.00 0.00 0.01 0.00 0.00 17 6 -0.10 -0.20 0.20 0.01 0.03 -0.02 0.01 0.01 -0.01 18 6 -0.03 0.15 -0.14 0.01 -0.02 0.02 -0.00 -0.00 0.00 19 6 -0.13 -0.12 0.12 0.01 0.01 -0.01 0.01 0.00 -0.00 20 6 0.12 0.24 -0.23 -0.01 -0.03 0.03 -0.01 -0.01 0.01 21 6 -0.00 -0.16 0.15 -0.00 0.02 -0.02 0.00 0.00 -0.00 22 6 0.16 0.10 -0.10 -0.02 -0.01 0.01 -0.01 -0.00 0.00 23 1 -0.29 0.06 -0.04 0.03 -0.01 0.01 0.01 -0.00 0.00 24 1 -0.24 0.04 -0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 25 1 -0.17 -0.32 0.32 0.02 0.04 -0.04 0.00 0.01 -0.01 26 1 0.20 -0.10 0.08 -0.02 0.01 -0.01 -0.01 0.00 -0.00 27 1 0.27 -0.11 0.08 -0.04 0.02 -0.01 -0.01 0.00 -0.00 28 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.04 -0.04 0.03 29 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 -0.07 0.07 -0.08 30 6 0.01 -0.01 0.00 0.03 -0.02 0.01 0.09 -0.09 0.02 31 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 32 6 0.01 -0.01 0.01 0.02 -0.02 0.03 0.07 -0.07 0.09 33 6 -0.01 0.01 -0.00 -0.02 0.02 -0.01 -0.09 0.08 -0.02 34 1 0.01 -0.01 -0.00 0.03 -0.03 -0.02 0.11 -0.09 -0.05 35 1 -0.00 0.00 -0.01 -0.02 0.02 -0.05 -0.05 0.05 -0.15 36 1 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.05 0.05 -0.02 37 1 -0.01 0.01 0.00 -0.03 0.03 0.02 -0.12 0.11 0.05 38 1 0.00 -0.00 0.01 0.02 -0.02 0.05 0.05 -0.05 0.16 39 6 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.09 0.10 0.02 40 6 -0.00 0.00 0.00 0.01 0.02 0.00 -0.09 -0.20 -0.05 41 6 0.01 0.00 -0.00 -0.02 -0.02 -0.00 0.22 0.17 0.01 42 6 -0.01 0.00 0.00 0.01 0.01 -0.00 -0.11 -0.10 -0.01 43 6 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.09 0.23 0.07 44 6 -0.01 -0.00 0.00 0.02 0.02 0.00 -0.20 -0.19 -0.02 45 1 0.01 0.01 0.00 -0.03 -0.01 0.00 0.35 0.14 -0.03 46 1 0.01 -0.00 -0.00 -0.01 0.03 0.01 0.08 -0.31 -0.14 47 1 0.01 -0.01 -0.01 -0.00 0.02 0.01 -0.02 -0.16 -0.06 48 1 -0.01 -0.01 -0.00 0.03 0.02 -0.00 -0.33 -0.16 0.03 49 1 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.07 0.23 0.11 50 6 -0.00 -0.00 0.02 -0.00 0.02 0.14 0.00 -0.00 0.00 51 6 0.00 0.01 -0.03 0.00 0.06 -0.23 -0.00 0.01 -0.01 52 6 -0.00 0.01 0.04 -0.00 0.08 0.29 -0.00 -0.00 0.01 53 6 0.00 -0.00 -0.02 0.00 -0.04 -0.16 0.00 0.01 -0.00 54 6 -0.00 -0.01 0.04 -0.01 -0.08 0.27 -0.00 -0.00 0.01 55 6 0.00 -0.00 -0.04 0.01 -0.05 -0.29 0.00 0.00 -0.01 56 1 -0.00 0.03 0.04 -0.01 0.24 0.36 -0.00 0.01 0.00 57 1 0.00 0.04 -0.04 0.02 0.29 -0.23 0.00 0.00 -0.01 58 1 0.00 0.01 -0.02 0.01 0.11 -0.16 0.00 -0.01 -0.00 59 1 -0.00 -0.03 -0.04 -0.00 -0.20 -0.34 -0.00 -0.01 -0.00 60 1 -0.00 -0.03 0.03 -0.01 -0.24 0.17 0.00 -0.01 0.02 145 146 147 A A A Frequencies -- 1649.1415 1665.6021 1777.4482 Red. masses -- 5.2207 5.5243 11.5014 Frc consts -- 8.3656 9.0297 21.4090 IR Inten -- 1.8960 7.0637 204.3148 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 2 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 3 6 -0.00 -0.00 0.00 0.03 -0.01 0.01 -0.00 -0.01 0.02 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 -0.06 5 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.04 -0.33 0.71 6 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.19 -0.45 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.05 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.02 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 11 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 12 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.06 13 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 0.09 0.05 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.12 0.05 15 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.28 -0.05 16 1 0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.05 -0.08 -0.00 17 6 0.00 0.00 -0.00 -0.20 0.06 -0.04 0.00 0.01 -0.01 18 6 -0.00 -0.00 0.00 0.25 -0.14 0.11 0.00 -0.01 0.00 19 6 0.00 0.00 -0.00 -0.28 0.03 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.13 -0.04 0.02 -0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 -0.23 0.12 -0.10 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.31 -0.03 -0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 -0.39 -0.09 0.12 0.01 -0.01 -0.00 24 1 0.00 -0.00 -0.00 0.14 -0.22 0.20 0.01 -0.01 0.00 25 1 0.00 0.00 -0.00 0.14 -0.05 0.03 0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 0.31 0.09 -0.10 -0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.20 0.28 -0.23 -0.01 0.00 -0.00 28 6 0.09 -0.09 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.15 0.14 -0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 0.20 -0.18 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.09 0.08 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 0.14 -0.14 0.17 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 -0.18 0.16 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.23 -0.20 -0.10 0.00 -0.00 -0.00 0.01 -0.01 -0.00 35 1 -0.10 0.11 -0.31 -0.00 0.00 -0.00 -0.00 0.00 -0.01 36 1 -0.11 0.10 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 -0.25 0.22 0.11 -0.00 0.00 0.00 -0.01 0.00 0.00 38 1 0.10 -0.10 0.33 0.00 -0.00 0.00 -0.01 -0.01 0.01 39 6 -0.05 -0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 0.04 0.09 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 -0.10 -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.06 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 6 -0.05 -0.11 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 44 6 0.10 0.09 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 -0.17 -0.07 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 -0.04 0.14 0.06 0.00 -0.01 -0.00 0.00 -0.00 -0.00 47 1 -0.00 0.08 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 48 1 0.15 0.08 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 1 0.04 -0.10 -0.05 -0.00 0.01 0.00 -0.00 0.01 0.00 50 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 51 6 -0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.00 -0.01 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 6 -0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 55 6 -0.00 0.01 0.05 -0.00 0.00 0.00 -0.00 0.01 0.00 56 1 0.00 -0.04 -0.06 0.00 -0.00 -0.01 0.01 -0.01 -0.03 57 1 -0.00 -0.05 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.01 58 1 -0.00 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 59 1 0.00 0.03 0.06 -0.00 0.00 0.00 -0.00 0.00 0.01 60 1 0.00 0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3057.1141 3072.4385 3102.6274 Red. masses -- 1.0353 1.0581 1.0859 Frc consts -- 5.7010 5.8848 6.1590 IR Inten -- 17.9042 17.8702 8.2719 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.07 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 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 -0.01 0.02 -0.06 -0.00 0.00 -0.00 9 6 0.01 -0.02 -0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 10 1 -0.43 -0.29 0.28 0.04 0.02 -0.02 0.00 0.00 -0.00 11 1 0.45 0.01 0.31 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 12 1 -0.17 0.55 -0.10 -0.03 0.09 -0.02 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 -0.51 -0.32 0.33 -0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 0.58 0.04 0.41 0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.06 16 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.46 0.88 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.02 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 40 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 41 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 44 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 50 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 56 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 57 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 59 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 60 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 151 152 153 A A A Frequencies -- 3109.0366 3127.3110 3136.6210 Red. masses -- 1.1074 1.1017 1.1055 Frc consts -- 6.3066 6.3483 6.4083 IR Inten -- 2.4772 34.6459 40.1934 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.08 -0.03 -0.00 -0.01 -0.01 0.01 -0.05 -0.01 -0.00 9 6 0.04 0.02 0.00 0.01 -0.08 0.04 -0.08 -0.01 -0.01 10 1 -0.27 -0.18 0.18 0.36 0.22 -0.23 0.38 0.25 -0.26 11 1 -0.28 0.00 -0.20 -0.28 -0.02 -0.19 0.55 0.01 0.40 12 1 0.03 -0.06 0.01 -0.23 0.74 -0.12 0.02 -0.11 0.02 13 1 0.44 0.28 -0.31 0.13 0.08 -0.09 0.25 0.15 -0.18 14 1 0.48 0.03 0.36 0.00 -0.00 0.00 0.28 0.02 0.21 15 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 33 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 41 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 44 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 49 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 50 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 51 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 53 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 54 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 55 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 57 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 58 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 60 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 154 155 156 A A A Frequencies -- 3153.6630 3176.2096 3176.3538 Red. masses -- 1.0858 1.0850 1.0846 Frc consts -- 6.3626 6.4492 6.4474 IR Inten -- 4.6668 3.6369 0.8931 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.04 0.01 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.44 -0.05 0.89 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 -0.03 0.07 -0.00 0.01 -0.02 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.01 -0.02 0.02 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.03 0.02 -0.02 0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 0.01 -0.04 0.03 0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 -0.10 0.43 -0.40 -0.00 0.02 -0.02 24 1 -0.00 -0.00 0.00 -0.41 -0.24 0.26 -0.02 -0.01 0.01 25 1 0.00 -0.00 0.00 0.41 -0.13 0.08 0.02 -0.01 0.00 26 1 0.00 -0.00 0.00 -0.06 0.27 -0.25 -0.00 0.01 -0.01 27 1 0.01 0.00 -0.01 -0.11 -0.06 0.07 -0.01 -0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 40 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.02 42 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.01 43 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.01 44 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 45 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.14 0.24 0.13 46 1 0.00 -0.00 -0.00 -0.03 -0.00 0.01 0.57 0.03 -0.14 47 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.30 -0.48 -0.11 48 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.22 0.37 0.20 49 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.00 -0.02 50 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 52 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 56 1 -0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 57 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 59 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 60 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 3182.4907 3182.7604 3184.1436 Red. masses -- 1.0875 1.0853 1.0855 Frc consts -- 6.4893 6.4773 6.4842 IR Inten -- 0.4603 1.1570 0.2624 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.01 -0.04 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.01 0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.10 -0.42 0.39 0.00 -0.01 0.01 0.00 -0.00 0.00 24 1 0.13 0.07 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.33 -0.11 0.07 0.01 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.11 0.47 -0.42 -0.00 0.02 -0.01 -0.00 0.00 -0.00 27 1 -0.23 -0.13 0.14 -0.01 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.03 -0.03 0.02 0.00 -0.00 0.00 32 6 0.00 -0.00 -0.00 -0.04 0.03 0.03 -0.00 0.00 0.00 33 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.01 0.01 -0.02 0.19 -0.00 0.00 0.00 35 1 -0.01 0.01 0.01 0.42 -0.35 -0.40 0.02 -0.02 -0.02 36 1 0.01 -0.01 0.01 -0.39 0.36 -0.23 -0.03 0.02 -0.02 37 1 -0.00 0.00 -0.01 0.02 -0.03 0.35 0.00 -0.00 0.02 38 1 -0.00 0.00 0.00 0.10 -0.09 -0.10 0.01 -0.01 -0.01 39 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 48 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 49 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 52 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.02 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 54 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.03 55 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 56 1 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.11 -0.05 57 1 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 -0.44 -0.32 58 1 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.07 0.65 59 1 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.45 -0.20 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.05 160 161 162 A A A Frequencies -- 3185.1927 3192.2396 3192.3644 Red. masses -- 1.0883 1.0912 1.0880 Frc consts -- 6.5053 6.5514 6.5328 IR Inten -- 9.3621 21.9229 6.1329 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.02 -0.02 0.02 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.04 0.01 -0.01 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.03 0.02 -0.02 -0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.01 0.03 -0.03 0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 0.08 -0.34 0.31 -0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 -0.38 -0.21 0.23 0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.46 -0.14 0.09 -0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 0.06 -0.29 0.26 -0.00 0.00 -0.00 27 1 -0.00 -0.00 0.00 0.28 0.17 -0.18 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.03 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 31 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.03 33 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.19 35 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.33 0.27 0.31 36 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.10 0.09 -0.06 37 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.03 -0.06 0.64 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.30 -0.26 -0.30 39 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 41 6 0.03 -0.05 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 6 0.04 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 44 6 -0.02 0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.22 -0.36 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 -0.50 -0.02 0.12 0.00 0.00 -0.00 -0.01 -0.00 0.00 47 1 -0.10 -0.17 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.31 0.53 0.28 -0.00 0.00 0.00 -0.00 0.01 0.00 49 1 0.09 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 50 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 51 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 55 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 56 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 57 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 58 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 59 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 60 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 163 164 165 A A A Frequencies -- 3194.7149 3195.7327 3201.5729 Red. masses -- 1.0899 1.0920 1.0920 Frc consts -- 6.5540 6.5707 6.5949 IR Inten -- 17.9816 30.7333 18.9322 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.02 -0.03 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.01 0.01 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.03 -0.03 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.03 0.03 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.02 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 33 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 34 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.24 35 1 -0.02 0.02 0.02 0.01 -0.00 -0.01 0.19 -0.16 -0.19 36 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.42 -0.38 0.25 37 1 0.00 -0.00 0.03 -0.00 0.00 -0.01 -0.01 0.01 -0.04 38 1 0.02 -0.02 -0.02 -0.00 0.00 0.00 0.40 -0.35 -0.39 39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 41 6 -0.00 0.00 0.00 0.02 -0.03 -0.02 -0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 43 6 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 44 6 -0.00 0.00 0.00 0.03 -0.05 -0.03 0.00 -0.00 -0.00 45 1 0.00 -0.00 -0.00 -0.33 0.55 0.29 -0.00 0.01 0.00 46 1 0.00 0.00 -0.00 -0.24 -0.01 0.06 -0.01 -0.00 0.00 47 1 -0.00 -0.01 -0.00 0.26 0.41 0.09 -0.01 -0.01 -0.00 48 1 0.00 -0.00 -0.00 -0.20 0.34 0.18 0.00 -0.00 -0.00 49 1 -0.00 -0.00 0.00 0.07 0.00 -0.02 -0.00 -0.00 0.00 50 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 6 -0.00 -0.06 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 53 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 -0.05 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 55 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 -0.01 -0.16 0.07 -0.00 -0.00 0.00 -0.00 -0.03 0.01 57 1 0.01 0.55 0.39 0.00 0.01 0.00 -0.00 -0.01 -0.01 58 1 -0.00 -0.01 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.02 59 1 0.01 0.64 -0.28 0.00 0.01 -0.00 -0.00 -0.02 0.01 60 1 -0.00 -0.11 -0.07 0.00 -0.00 -0.00 0.00 0.01 0.00 166 167 168 A A A Frequencies -- 3201.7372 3204.9788 3207.1626 Red. masses -- 1.0935 1.0970 1.0952 Frc consts -- 6.6044 6.6391 6.6370 IR Inten -- 39.9876 33.1842 29.4482 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 16 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.05 -0.03 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.04 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.04 0.18 -0.16 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.40 0.23 -0.25 -0.00 -0.00 0.00 -0.01 -0.00 0.00 25 1 0.36 -0.12 0.08 -0.00 0.00 -0.00 -0.01 0.00 -0.00 26 1 -0.03 0.13 -0.12 0.00 -0.01 0.00 -0.00 0.01 -0.01 27 1 0.52 0.30 -0.32 -0.02 -0.01 0.01 0.02 0.01 -0.01 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 34 1 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.00 -0.01 0.06 35 1 -0.02 0.02 0.02 0.00 -0.00 -0.00 -0.02 0.02 0.02 36 1 -0.04 0.04 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.05 38 1 -0.04 0.04 0.04 0.01 -0.01 -0.01 -0.03 0.03 0.03 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 41 6 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 -0.03 -0.05 -0.01 0.00 0.00 0.00 43 6 -0.00 -0.00 0.00 -0.05 -0.00 0.01 0.00 0.00 -0.00 44 6 -0.00 0.00 0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 45 1 0.00 -0.01 -0.00 0.20 -0.34 -0.18 -0.01 0.01 0.01 46 1 0.01 0.00 -0.00 0.55 0.02 -0.13 -0.02 -0.00 0.01 47 1 0.01 0.01 0.00 0.32 0.52 0.11 -0.01 -0.02 -0.00 48 1 -0.00 0.01 0.00 -0.15 0.24 0.13 0.01 -0.01 -0.01 49 1 0.00 0.00 -0.00 0.07 0.00 -0.02 -0.00 -0.00 0.00 50 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 52 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 54 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 55 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 56 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.02 -0.22 0.09 57 1 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.31 0.22 58 1 0.00 0.00 -0.01 -0.00 -0.00 0.03 -0.01 -0.07 0.73 59 1 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.01 -0.43 0.18 60 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.13 0.09 169 170 171 A A A Frequencies -- 3208.8292 3210.9656 3215.4366 Red. masses -- 1.0973 1.0949 1.0950 Frc consts -- 6.6570 6.6510 6.6704 IR Inten -- 17.2434 16.4741 12.2717 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 16 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.04 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.01 0.03 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.05 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.03 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.03 0.11 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.30 0.17 -0.19 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.50 -0.16 0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 0.08 -0.37 0.33 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 -0.41 -0.23 0.25 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.03 -0.02 -0.02 -0.01 0.01 0.01 30 6 -0.00 0.00 -0.00 -0.00 0.01 -0.05 0.00 -0.00 0.03 31 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.02 -0.02 0.01 32 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.02 33 6 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.00 0.01 -0.07 34 1 0.00 -0.00 0.00 0.02 -0.04 0.45 0.04 -0.07 0.75 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.23 0.19 0.22 36 1 0.00 -0.00 0.00 0.26 -0.24 0.15 -0.21 0.19 -0.13 37 1 0.00 -0.00 0.01 0.03 -0.06 0.61 -0.01 0.03 -0.28 38 1 -0.00 0.00 0.00 -0.30 0.26 0.29 0.10 -0.09 -0.10 39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 44 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 53 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 54 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 55 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 56 1 -0.00 -0.01 0.00 -0.01 -0.07 0.03 -0.02 -0.25 0.11 57 1 0.00 0.01 0.01 -0.00 -0.06 -0.04 -0.00 -0.09 -0.07 58 1 -0.00 -0.00 0.02 0.00 0.01 -0.07 0.00 0.01 -0.06 59 1 -0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 60 1 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 172 173 174 A A A Frequencies -- 3221.5943 3230.9668 3241.8977 Red. masses -- 1.0931 1.0917 1.0911 Frc consts -- 6.6840 6.7144 6.7567 IR Inten -- 10.6802 5.8896 4.8485 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.01 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.01 -0.03 0.30 -0.00 0.00 0.00 0.00 -0.00 0.00 35 1 -0.05 0.05 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 -0.02 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.00 0.02 41 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 42 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 48 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.11 -0.06 49 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.95 0.05 -0.24 50 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.00 -0.07 -0.05 0.00 0.00 0.00 52 6 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 53 6 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 54 6 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 6 -0.01 -0.07 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 56 1 0.07 0.82 -0.36 0.00 -0.00 0.00 0.00 0.00 -0.00 57 1 0.00 0.21 0.15 -0.00 -0.03 -0.02 0.00 0.00 0.00 58 1 -0.00 -0.01 0.09 0.00 0.00 -0.06 -0.00 -0.00 0.00 59 1 -0.00 -0.04 0.02 0.00 0.19 -0.09 -0.00 -0.00 0.00 60 1 0.00 0.02 0.01 0.03 0.79 0.56 -0.00 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Molecular mass: 454.16978 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13640.669990 14778.845186 18740.090429 X 0.999109 -0.042189 -0.000569 Y 0.042193 0.999006 0.014359 Z -0.000037 -0.014370 0.999897 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00635 0.00586 0.00462 Rotational constants (GHZ): 0.13231 0.12212 0.09630 Zero-point vibrational energy 1281543.8 (Joules/Mol) 306.29632 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.77 28.72 41.54 43.97 54.75 (Kelvin) 64.20 67.12 83.95 86.68 96.86 104.10 127.57 134.32 164.20 193.31 205.35 228.25 290.18 306.81 311.52 326.73 343.98 352.60 365.71 381.99 388.52 402.66 420.69 506.67 558.41 574.34 584.97 590.32 597.29 604.74 630.22 647.77 665.21 718.07 747.08 783.51 807.51 891.92 907.01 909.36 910.51 911.82 954.81 985.28 993.25 1019.71 1023.69 1025.83 1026.75 1031.67 1083.37 1090.98 1103.58 1108.54 1116.30 1131.20 1176.32 1179.02 1235.11 1238.50 1242.85 1247.54 1259.11 1296.80 1328.40 1343.11 1350.54 1376.93 1383.60 1390.69 1401.77 1410.16 1429.34 1431.95 1436.89 1437.09 1441.14 1456.85 1459.46 1462.89 1464.67 1465.36 1486.32 1514.62 1515.59 1518.05 1524.49 1536.32 1584.85 1593.95 1599.63 1600.51 1603.28 1610.60 1614.77 1634.47 1653.66 1702.83 1715.95 1717.62 1718.46 1720.29 1722.09 1746.50 1760.41 1762.13 1770.17 1781.33 1842.64 1878.98 1908.44 1910.84 1913.78 1922.48 1965.69 1967.69 1973.64 1979.87 1990.78 2033.58 2068.45 2088.31 2128.94 2129.94 2134.66 2164.99 2183.21 2197.22 2205.61 2207.44 2209.83 2225.38 2226.19 2346.73 2347.39 2349.67 2367.20 2368.18 2372.24 2372.75 2396.43 2557.35 4398.51 4420.55 4463.99 4473.21 4499.50 4512.90 4537.42 4569.86 4570.06 4578.89 4579.28 4581.27 4582.78 4592.92 4593.10 4596.48 4597.95 4606.35 4606.59 4611.25 4614.39 4616.79 4619.86 4626.30 4635.16 4648.64 4664.37 Zero-point correction= 0.488114 (Hartree/Particle) Thermal correction to Energy= 0.517793 Thermal correction to Enthalpy= 0.518737 Thermal correction to Gibbs Free Energy= 0.423858 Sum of electronic and zero-point Energies= -1687.856849 Sum of electronic and thermal Energies= -1687.827171 Sum of electronic and thermal Enthalpies= -1687.826226 Sum of electronic and thermal Free Energies= -1687.921106 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 324.920 114.567 199.690 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.578 Vibrational 323.142 108.605 118.883 Vibration 1 0.593 1.986 7.282 Vibration 2 0.593 1.986 6.638 Vibration 3 0.593 1.984 5.906 Vibration 4 0.594 1.984 5.793 Vibration 5 0.594 1.982 5.358 Vibration 6 0.595 1.980 5.043 Vibration 7 0.595 1.979 4.954 Vibration 8 0.596 1.974 4.512 Vibration 9 0.597 1.973 4.449 Vibration 10 0.598 1.970 4.230 Vibration 11 0.598 1.967 4.088 Vibration 12 0.601 1.957 3.689 Vibration 13 0.602 1.954 3.589 Vibration 14 0.607 1.938 3.198 Vibration 15 0.613 1.919 2.883 Vibration 16 0.616 1.910 2.767 Vibration 17 0.621 1.893 2.566 Vibration 18 0.639 1.838 2.118 Vibration 19 0.644 1.821 2.016 Vibration 20 0.645 1.816 1.988 Vibration 21 0.651 1.800 1.902 Vibration 22 0.657 1.781 1.810 Vibration 23 0.660 1.771 1.766 Vibration 24 0.665 1.756 1.701 Vibration 25 0.671 1.736 1.625 Vibration 26 0.674 1.728 1.596 Vibration 27 0.680 1.711 1.535 Vibration 28 0.688 1.688 1.460 Vibration 29 0.729 1.571 1.157 Vibration 30 0.756 1.496 1.007 Vibration 31 0.765 1.472 0.966 Vibration 32 0.771 1.456 0.939 Vibration 33 0.774 1.448 0.926 Vibration 34 0.779 1.437 0.909 Vibration 35 0.783 1.426 0.891 Vibration 36 0.798 1.387 0.833 Vibration 37 0.809 1.360 0.795 Vibration 38 0.820 1.334 0.759 Vibration 39 0.855 1.252 0.660 Vibration 40 0.874 1.207 0.612 Vibration 41 0.900 1.152 0.556 Vibration 42 0.917 1.115 0.521 Vibration 43 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.109437-194 -194.960838 -448.913918 Total V=0 0.359699D+30 29.555939 68.055065 Vib (Bot) 0.130741-210 -210.883588 -485.577407 Vib (Bot) 1 0.143552D+02 1.157010 2.664115 Vib (Bot) 2 0.103765D+02 1.016049 2.339539 Vib (Bot) 3 0.717238D+01 0.855664 1.970238 Vib (Bot) 4 0.677514D+01 0.830918 1.913260 Vib (Bot) 5 0.543823D+01 0.735458 1.693455 Vib (Bot) 6 0.463510D+01 0.666059 1.533657 Vib (Bot) 7 0.443254D+01 0.646652 1.488972 Vib (Bot) 8 0.353968D+01 0.548964 1.264035 Vib (Bot) 9 0.342750D+01 0.534977 1.231830 Vib (Bot) 10 0.306474D+01 0.486394 1.119964 Vib (Bot) 11 0.284945D+01 0.454762 1.047127 Vib (Bot) 12 0.231941D+01 0.365378 0.841314 Vib (Bot) 13 0.220112D+01 0.342643 0.788964 Vib (Bot) 14 0.179302D+01 0.253584 0.583899 Vib (Bot) 15 0.151568D+01 0.180608 0.415866 Vib (Bot) 16 0.142360D+01 0.153389 0.353192 Vib (Bot) 17 0.127491D+01 0.105480 0.242876 Vib (Bot) 18 0.988018D+00 -0.005235 -0.012054 Vib (Bot) 19 0.930195D+00 -0.031426 -0.072361 Vib (Bot) 20 0.914902D+00 -0.038626 -0.088939 Vib (Bot) 21 0.868414D+00 -0.061273 -0.141086 Vib (Bot) 22 0.820509D+00 -0.085917 -0.197830 Vib (Bot) 23 0.798239D+00 -0.097867 -0.225348 Vib (Bot) 24 0.766322D+00 -0.115589 -0.266153 Vib (Bot) 25 0.729574D+00 -0.136931 -0.315295 Vib (Bot) 26 0.715681D+00 -0.145281 -0.334521 Vib (Bot) 27 0.687043D+00 -0.163016 -0.375358 Vib (Bot) 28 0.653161D+00 -0.184979 -0.425931 Vib (Bot) 29 0.523185D+00 -0.281345 -0.647820 Vib (Bot) 30 0.463196D+00 -0.334235 -0.769605 Vib (Bot) 31 0.446764D+00 -0.349922 -0.805724 Vib (Bot) 32 0.436261D+00 -0.360253 -0.829514 Vib (Bot) 33 0.431111D+00 -0.365411 -0.841389 Vib (Bot) 34 0.424529D+00 -0.372093 -0.856776 Vib (Bot) 35 0.417658D+00 -0.379179 -0.873093 Vib (Bot) 36 0.395276D+00 -0.403099 -0.928171 Vib (Bot) 37 0.380823D+00 -0.419277 -0.965421 Vib (Bot) 38 0.367166D+00 -0.435137 -1.001940 Vib (Bot) 39 0.329578D+00 -0.482042 -1.109942 Vib (Bot) 40 0.311075D+00 -0.507135 -1.167722 Vib (Bot) 41 0.289677D+00 -0.538085 -1.238987 Vib (Bot) 42 0.276585D+00 -0.558172 -1.285238 Vib (Bot) 43 0.235926D+00 -0.627224 -1.444238 Vib (V=0) 0.429723D+14 13.633188 31.391576 Vib (V=0) 1 0.148639D+02 1.172134 2.698938 Vib (V=0) 2 0.108885D+02 1.036968 2.387707 Vib (V=0) 3 0.768979D+01 0.885915 2.039894 Vib (V=0) 4 0.729356D+01 0.862940 1.986992 Vib (V=0) 5 0.596117D+01 0.775332 1.785267 Vib (V=0) 6 0.516199D+01 0.712817 1.641322 Vib (V=0) 7 0.496065D+01 0.695538 1.601536 Vib (V=0) 8 0.407482D+01 0.610108 1.404826 Vib (V=0) 9 0.396377D+01 0.598109 1.377197 Vib (V=0) 10 0.360526D+01 0.556937 1.282395 Vib (V=0) 11 0.339299D+01 0.530582 1.221711 Vib (V=0) 12 0.287269D+01 0.458289 1.055250 Vib (V=0) 13 0.275719D+01 0.440467 1.014212 Vib (V=0) 14 0.236143D+01 0.373174 0.859265 Vib (V=0) 15 0.209602D+01 0.321396 0.740042 Vib (V=0) 16 0.200886D+01 0.302949 0.697566 Vib (V=0) 17 0.186945D+01 0.271714 0.625645 Vib (V=0) 18 0.160733D+01 0.206105 0.474574 Vib (V=0) 19 0.155606D+01 0.192026 0.442157 Vib (V=0) 20 0.154261D+01 0.188257 0.433479 Vib (V=0) 21 0.150207D+01 0.176690 0.406844 Vib (V=0) 22 0.146085D+01 0.164606 0.379019 Vib (V=0) 23 0.144190D+01 0.158937 0.365965 Vib (V=0) 24 0.141501D+01 0.150760 0.347139 Vib (V=0) 25 0.138446D+01 0.141282 0.325314 Vib (V=0) 26 0.137304D+01 0.137683 0.317027 Vib (V=0) 27 0.134972D+01 0.130245 0.299899 Vib (V=0) 28 0.132257D+01 0.121418 0.279576 Vib (V=0) 29 0.122369D+01 0.087670 0.201868 Vib (V=0) 30 0.118158D+01 0.072463 0.166852 Vib (V=0) 31 0.117052D+01 0.068379 0.157449 Vib (V=0) 32 0.116357D+01 0.065792 0.151492 Vib (V=0) 33 0.116019D+01 0.064531 0.148588 Vib (V=0) 34 0.115591D+01 0.062926 0.144892 Vib (V=0) 35 0.115149D+01 0.061260 0.141056 Vib (V=0) 36 0.113737D+01 0.055903 0.128720 Vib (V=0) 37 0.112851D+01 0.052506 0.120899 Vib (V=0) 38 0.112033D+01 0.049347 0.113625 Vib (V=0) 39 0.109885D+01 0.040939 0.094264 Vib (V=0) 40 0.108887D+01 0.036976 0.085140 Vib (V=0) 41 0.107785D+01 0.032559 0.074970 Vib (V=0) 42 0.107140D+01 0.029952 0.068967 Vib (V=0) 43 0.105287D+01 0.022373 0.051516 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380436D+09 8.580281 19.756828 Rotational 0.220024D+08 7.342470 16.906661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001359 -0.000001238 0.000001479 2 8 0.000002853 -0.000001153 0.000001525 3 6 -0.000006682 -0.000003605 0.000000747 4 6 0.000004782 0.000001206 -0.000002897 5 6 -0.000003980 0.000001071 0.000000381 6 8 0.000000310 -0.000000270 0.000000871 7 8 0.000007141 0.000003332 -0.000000204 8 6 -0.000005481 -0.000002222 -0.000002742 9 6 -0.000000856 0.000001149 0.000000032 10 1 0.000000602 0.000000614 0.000000133 11 1 0.000000716 0.000001369 -0.000000027 12 1 0.000000668 0.000001144 0.000000372 13 1 0.000002640 0.000002302 -0.000000527 14 1 0.000002021 0.000000287 0.000002217 15 1 0.000000440 -0.000000548 0.000001114 16 1 -0.000000134 0.000000836 -0.000000393 17 6 0.000005144 0.000003079 -0.000002295 18 6 -0.000000536 0.000003809 0.000002960 19 6 -0.000003125 -0.000001359 -0.000001628 20 6 -0.000000098 -0.000003472 0.000003276 21 6 -0.000000049 0.000003734 0.000000468 22 6 -0.000001602 -0.000001743 -0.000000987 23 1 -0.000000122 0.000000257 -0.000000018 24 1 -0.000000580 -0.000000192 0.000000543 25 1 -0.000000068 0.000000735 -0.000000975 26 1 -0.000000348 -0.000000043 0.000000603 27 1 -0.000000553 -0.000001737 -0.000001366 28 6 -0.000001227 0.000001058 -0.000002569 29 6 0.000000255 -0.000000463 -0.000000092 30 6 0.000001061 -0.000000992 -0.000000829 31 6 0.000000962 0.000000718 0.000000330 32 6 0.000000713 -0.000000460 0.000000453 33 6 0.000000772 0.000000535 0.000000410 34 1 0.000000457 -0.000001330 0.000000294 35 1 0.000000452 0.000000076 -0.000000310 36 1 0.000000883 0.000000125 -0.000000728 37 1 0.000000751 -0.000000249 -0.000000525 38 1 -0.000000373 -0.000000121 -0.000000183 39 6 -0.000001573 0.000003335 0.000006127 40 6 0.000003945 -0.000004167 -0.000005027 41 6 -0.000004851 -0.000001155 -0.000001067 42 6 0.000001317 0.000000436 0.000003784 43 6 0.000003262 -0.000001919 -0.000002206 44 6 -0.000003837 -0.000001844 -0.000001340 45 1 0.000000222 0.000001323 -0.000000144 46 1 -0.000000309 -0.000000647 -0.000000055 47 1 -0.000000277 -0.000001542 -0.000000527 48 1 -0.000000032 -0.000000951 -0.000000149 49 1 -0.000001395 0.000000321 0.000000146 50 6 0.000005248 -0.000006314 -0.000002425 51 6 -0.000002426 0.000005738 -0.000000902 52 6 -0.000001431 -0.000001702 0.000002688 53 6 0.000001007 -0.000000862 -0.000001254 54 6 -0.000000982 0.000002326 0.000000537 55 6 -0.000002286 0.000002092 0.000001020 56 1 -0.000000308 -0.000000025 0.000000700 57 1 -0.000000306 -0.000000185 0.000000081 58 1 -0.000000535 0.000000298 0.000000620 59 1 -0.000000582 -0.000000185 0.000000352 60 1 -0.000000319 -0.000000608 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007141 RMS 0.000002055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004467 RMS 0.000000929 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 --- 0.00044 0.00180 0.00229 0.00241 0.00290 Eigenvalues --- 0.00334 0.00420 0.00638 0.00768 0.01265 Eigenvalues --- 0.01281 0.01358 0.01635 0.01693 0.01705 Eigenvalues --- 0.01717 0.01720 0.01726 0.01735 0.01743 Eigenvalues --- 0.01753 0.01817 0.02045 0.02076 0.02083 Eigenvalues --- 0.02117 0.02163 0.02287 0.02353 0.02368 Eigenvalues --- 0.02393 0.02450 0.02463 0.02468 0.02490 Eigenvalues --- 0.02576 0.02599 0.02671 0.02690 0.02699 Eigenvalues --- 0.02743 0.02754 0.02756 0.02762 0.02792 Eigenvalues --- 0.02800 0.02818 0.02839 0.02960 0.03398 Eigenvalues --- 0.04227 0.04422 0.04554 0.04684 0.04847 Eigenvalues --- 0.04938 0.05304 0.06270 0.06301 0.07405 Eigenvalues --- 0.07919 0.09719 0.10308 0.11041 0.11053 Eigenvalues --- 0.11083 0.11093 0.11255 0.11646 0.11734 Eigenvalues --- 0.11767 0.11803 0.11902 0.12127 0.12136 Eigenvalues --- 0.12224 0.12327 0.12370 0.12511 0.12534 Eigenvalues --- 0.12564 0.12580 0.12871 0.13030 0.13193 Eigenvalues --- 0.13216 0.13365 0.13740 0.14216 0.15509 Eigenvalues --- 0.15656 0.16622 0.16917 0.17660 0.18395 Eigenvalues --- 0.18921 0.19133 0.19198 0.19227 0.19270 Eigenvalues --- 0.19390 0.19405 0.19434 0.19542 0.19690 Eigenvalues --- 0.20488 0.20756 0.21573 0.22091 0.22705 Eigenvalues --- 0.23810 0.24026 0.24441 0.25718 0.26408 Eigenvalues --- 0.26716 0.27817 0.28654 0.29292 0.29457 Eigenvalues --- 0.30817 0.31046 0.31700 0.33059 0.33541 Eigenvalues --- 0.34010 0.34105 0.34367 0.34825 0.35290 Eigenvalues --- 0.35685 0.35763 0.35818 0.35860 0.35865 Eigenvalues --- 0.35921 0.35961 0.35961 0.35971 0.36003 Eigenvalues --- 0.36072 0.36138 0.36147 0.36218 0.36231 Eigenvalues --- 0.36286 0.36376 0.36532 0.36826 0.37258 Eigenvalues --- 0.37531 0.39073 0.40988 0.41194 0.41470 Eigenvalues --- 0.41808 0.41878 0.41910 0.42020 0.42042 Eigenvalues --- 0.44533 0.46656 0.46758 0.46937 0.47086 Eigenvalues --- 0.47102 0.47179 0.47204 0.47384 0.50927 Eigenvalues --- 0.50935 0.51104 0.51322 0.84260 Angle between quadratic step and forces= 65.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060503 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16309 0.00000 0.00000 -0.00002 -0.00002 3.16307 R2 4.03914 0.00000 0.00000 0.00004 0.00004 4.03919 R3 3.48230 0.00000 0.00000 0.00001 0.00001 3.48231 R4 3.59792 0.00000 0.00000 0.00001 0.00001 3.59792 R5 3.52316 0.00000 0.00000 -0.00002 -0.00002 3.52315 R6 2.76775 -0.00000 0.00000 -0.00000 -0.00000 2.76775 R7 2.85823 0.00000 0.00000 0.00000 0.00000 2.85823 R8 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R9 2.85477 0.00000 0.00000 0.00001 0.00001 2.85478 R10 2.79504 -0.00000 0.00000 -0.00001 -0.00001 2.79503 R11 2.05876 -0.00000 0.00000 -0.00000 -0.00000 2.05876 R12 2.30332 0.00000 0.00000 0.00000 0.00000 2.30332 R13 2.58116 0.00000 0.00000 0.00001 0.00001 2.58117 R14 2.72667 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R15 2.86832 -0.00000 0.00000 -0.00000 -0.00000 2.86832 R16 2.06855 0.00000 0.00000 0.00002 0.00002 2.06857 R17 2.06908 -0.00000 0.00000 -0.00002 -0.00002 2.06906 R18 2.06977 -0.00000 0.00000 -0.00000 -0.00000 2.06977 R19 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R20 2.07056 -0.00000 0.00000 -0.00000 -0.00000 2.07056 R21 2.64757 0.00000 0.00000 0.00001 0.00001 2.64758 R22 2.64570 -0.00000 0.00000 -0.00001 -0.00001 2.64569 R23 2.63551 -0.00000 0.00000 -0.00001 -0.00001 2.63550 R24 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R25 2.63957 0.00000 0.00000 0.00001 0.00001 2.63958 R26 2.05431 -0.00000 0.00000 -0.00000 -0.00000 2.05431 R27 2.63709 -0.00000 0.00000 -0.00001 -0.00001 2.63709 R28 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R29 2.63726 0.00000 0.00000 0.00001 0.00001 2.63727 R30 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R31 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 R32 2.64981 0.00000 0.00000 0.00000 0.00000 2.64981 R33 2.64791 -0.00000 0.00000 -0.00000 -0.00000 2.64790 R34 2.63432 0.00000 0.00000 0.00000 0.00000 2.63432 R35 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 R36 2.63776 -0.00000 0.00000 -0.00000 -0.00000 2.63776 R37 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 R38 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63713 R39 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R40 2.63983 0.00000 0.00000 -0.00000 -0.00000 2.63983 R41 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R42 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R43 2.65400 -0.00000 0.00000 -0.00002 -0.00002 2.65398 R44 2.65541 0.00000 0.00000 0.00001 0.00001 2.65542 R45 2.64197 0.00000 0.00000 0.00002 0.00002 2.64198 R46 2.04683 -0.00000 0.00000 -0.00000 -0.00000 2.04683 R47 2.63476 -0.00000 0.00000 -0.00001 -0.00001 2.63475 R48 2.05469 -0.00000 0.00000 -0.00000 -0.00000 2.05469 R49 2.63848 0.00000 0.00000 0.00001 0.00001 2.63849 R50 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R51 2.63518 -0.00000 0.00000 -0.00001 -0.00001 2.63517 R52 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R53 2.05342 -0.00000 0.00000 0.00000 0.00000 2.05342 R54 2.65210 0.00000 0.00000 0.00001 0.00001 2.65211 R55 2.65772 -0.00000 0.00000 -0.00001 -0.00001 2.65770 R56 2.63972 -0.00000 0.00000 -0.00001 -0.00001 2.63971 R57 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 R58 2.63397 0.00000 0.00000 0.00001 0.00001 2.63398 R59 2.05357 -0.00000 0.00000 -0.00000 -0.00000 2.05357 R60 2.63988 -0.00000 0.00000 -0.00001 -0.00001 2.63987 R61 2.05373 -0.00000 0.00000 -0.00000 -0.00000 2.05373 R62 2.63412 0.00000 0.00000 0.00000 0.00000 2.63413 R63 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R64 2.05034 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.26037 -0.00000 0.00000 0.00000 0.00000 1.26037 A2 2.05223 -0.00000 0.00000 0.00002 0.00002 2.05226 A3 1.55794 0.00000 0.00000 0.00004 0.00004 1.55798 A4 2.23405 -0.00000 0.00000 -0.00007 -0.00007 2.23398 A5 1.65121 0.00000 0.00000 -0.00000 -0.00000 1.65121 A6 2.81482 0.00000 0.00000 0.00004 0.00004 2.81487 A7 1.61981 -0.00000 0.00000 -0.00002 -0.00002 1.61979 A8 1.68381 -0.00000 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0.00001 0.00001 -3.13509 D101 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D102 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D103 -3.12358 0.00000 0.00000 0.00005 0.00005 -3.12354 D104 0.01972 0.00000 0.00000 0.00006 0.00006 0.01977 D105 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D106 -3.13941 0.00000 0.00000 0.00002 0.00002 -3.13938 D107 3.12863 -0.00000 0.00000 -0.00004 -0.00004 3.12859 D108 -0.02718 -0.00000 0.00000 -0.00004 -0.00004 -0.02722 D109 0.00580 -0.00000 0.00000 0.00000 0.00000 0.00580 D110 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D111 -0.00429 -0.00000 0.00000 -0.00001 -0.00001 -0.00430 D112 3.13599 0.00000 0.00000 -0.00000 -0.00000 3.13599 D113 3.13560 -0.00000 0.00000 -0.00002 -0.00002 3.13558 D114 -0.00731 -0.00000 0.00000 -0.00001 -0.00001 -0.00732 D115 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 D116 -3.13822 0.00000 0.00000 0.00001 0.00001 -3.13821 D117 -3.13847 -0.00000 0.00000 -0.00001 -0.00001 -3.13848 D118 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00469 D119 0.00449 0.00000 0.00000 0.00001 0.00001 0.00451 D120 -3.13169 0.00000 0.00000 0.00001 0.00001 -3.13168 D121 -3.13867 -0.00000 0.00000 0.00001 0.00001 -3.13866 D122 0.00834 -0.00000 0.00000 0.00000 0.00000 0.00834 D123 -0.00832 -0.00000 0.00000 -0.00001 -0.00001 -0.00834 D124 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13586 D125 3.12789 0.00000 0.00000 -0.00001 -0.00001 3.12788 D126 0.00037 -0.00000 0.00000 -0.00001 -0.00001 0.00036 D127 3.11411 0.00000 0.00000 0.00014 0.00014 3.11425 D128 -0.03748 0.00000 0.00000 0.00016 0.00016 -0.03732 D129 0.00190 0.00000 0.00000 0.00001 0.00001 0.00192 D130 3.13350 0.00000 0.00000 0.00003 0.00003 3.13353 D131 -3.11633 -0.00000 0.00000 -0.00013 -0.00013 -3.11646 D132 0.03252 -0.00000 0.00000 -0.00015 -0.00015 0.03237 D133 -0.00271 -0.00000 0.00000 -0.00001 -0.00001 -0.00272 D134 -3.13705 -0.00000 0.00000 -0.00004 -0.00004 -3.13708 D135 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D136 3.13716 -0.00000 0.00000 0.00000 0.00000 3.13717 D137 -3.13183 -0.00000 0.00000 -0.00003 -0.00003 -3.13186 D138 0.00557 -0.00000 0.00000 -0.00002 -0.00002 0.00555 D139 -0.00069 -0.00000 0.00000 -0.00001 -0.00001 -0.00070 D140 3.13815 -0.00000 0.00000 -0.00001 -0.00001 3.13814 D141 -3.13807 -0.00000 0.00000 -0.00002 -0.00002 -3.13808 D142 0.00077 -0.00000 0.00000 -0.00001 -0.00001 0.00076 D143 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00009 D144 3.13846 0.00000 0.00000 0.00002 0.00002 3.13848 D145 -3.13894 0.00000 0.00000 0.00001 0.00001 -3.13893 D146 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D147 0.00185 0.00000 0.00000 -0.00001 -0.00001 0.00185 D148 3.13627 0.00000 0.00000 0.00002 0.00002 3.13629 D149 -3.13673 -0.00000 0.00000 -0.00001 -0.00001 -3.13674 D150 -0.00231 0.00000 0.00000 0.00002 0.00002 -0.00229 D151 3.10674 -0.00000 0.00000 -0.00006 -0.00006 3.10668 D152 -0.03559 -0.00000 0.00000 -0.00006 -0.00006 -0.03565 D153 0.00571 -0.00000 0.00000 0.00001 0.00001 0.00572 D154 -3.13662 0.00000 0.00000 0.00001 0.00001 -3.13661 D155 -3.14083 0.00000 0.00000 0.00005 0.00005 -3.14077 D156 -0.01394 0.00000 0.00000 0.00003 0.00003 -0.01391 D157 -0.03976 -0.00000 0.00000 -0.00002 -0.00002 -0.03978 D158 3.08713 -0.00000 0.00000 -0.00004 -0.00004 3.08709 D159 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D160 -3.12509 0.00000 0.00000 0.00000 0.00000 -3.12508 D161 -3.11495 -0.00000 0.00000 0.00001 0.00001 -3.11495 D162 0.01723 -0.00000 0.00000 0.00001 0.00001 0.01724 D163 -0.02360 -0.00000 0.00000 -0.00001 -0.00001 -0.02361 D164 3.12751 0.00000 0.00000 0.00000 0.00000 3.12751 D165 3.12747 -0.00000 0.00000 -0.00001 -0.00001 3.12746 D166 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D167 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D168 -3.13160 -0.00000 0.00000 0.00000 0.00000 -3.13160 D169 3.12167 -0.00000 0.00000 -0.00001 -0.00001 3.12166 D170 0.00048 -0.00000 0.00000 -0.00001 -0.00001 0.00047 D171 0.04249 0.00000 0.00000 0.00001 0.00001 0.04250 D172 -3.08455 0.00000 0.00000 0.00004 0.00004 -3.08452 D173 -3.11938 0.00000 0.00000 0.00001 0.00001 -3.11937 D174 0.03676 0.00000 0.00000 0.00004 0.00004 0.03680 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004280 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-1.030841D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6738 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1374 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8428 -DE/DX = 0.0 ! ! R4 R(1,39) 1.9039 -DE/DX = 0.0 ! ! R5 R(1,50) 1.8644 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4646 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5125 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0932 -DE/DX = 0.0 ! ! R9 R(3,17) 1.5107 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4791 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0894 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2189 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3659 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4429 -DE/DX = 0.0 ! ! R15 R(8,9) 1.5178 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0946 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(9,11) 1.095 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0957 -DE/DX = 0.0 ! ! R21 R(17,18) 1.401 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3947 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3968 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0871 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0868 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3956 -DE/DX = 0.0 ! ! R30 R(21,24) 1.087 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4022 -DE/DX = 0.0 ! ! R33 R(28,33) 1.4012 -DE/DX = 0.0 ! ! R34 R(29,30) 1.394 -DE/DX = 0.0 ! ! R35 R(29,38) 1.0863 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3958 -DE/DX = 0.0 ! ! R37 R(30,37) 1.0865 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3955 -DE/DX = 0.0 ! ! R39 R(31,36) 1.0866 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3969 -DE/DX = 0.0 ! ! R41 R(32,35) 1.087 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0851 -DE/DX = 0.0 ! ! R43 R(39,40) 1.4044 -DE/DX = 0.0 ! ! R44 R(39,44) 1.4052 -DE/DX = 0.0 ! ! R45 R(40,41) 1.3981 -DE/DX = 0.0 ! ! R46 R(40,49) 1.0831 -DE/DX = 0.0 ! ! R47 R(41,42) 1.3943 -DE/DX = 0.0 ! ! R48 R(41,48) 1.0873 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3962 -DE/DX = 0.0 ! ! R50 R(42,47) 1.087 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3945 -DE/DX = 0.0 ! ! R52 R(43,46) 1.0872 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0866 -DE/DX = 0.0 ! ! R54 R(50,51) 1.4034 -DE/DX = 0.0 ! ! R55 R(50,55) 1.4064 -DE/DX = 0.0 ! ! R56 R(51,52) 1.3969 -DE/DX = 0.0 ! ! R57 R(51,60) 1.0838 -DE/DX = 0.0 ! ! R58 R(52,53) 1.3938 -DE/DX = 0.0 ! ! R59 R(52,59) 1.0867 -DE/DX = 0.0 ! ! R60 R(53,54) 1.397 -DE/DX = 0.0 ! ! R61 R(53,58) 1.0868 -DE/DX = 0.0 ! ! R62 R(54,55) 1.3939 -DE/DX = 0.0 ! ! R63 R(54,57) 1.0868 -DE/DX = 0.0 ! ! R64 R(55,56) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,4) 72.2136 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5844 -DE/DX = 0.0 ! ! A3 A(2,1,39) 89.2635 -DE/DX = 0.0 ! ! A4 A(2,1,50) 128.0016 -DE/DX = 0.0 ! ! A5 A(4,1,28) 94.6076 -DE/DX = 0.0 ! ! A6 A(4,1,39) 161.2776 -DE/DX = 0.0 ! ! A7 A(4,1,50) 92.8084 -DE/DX = 0.0 ! ! A8 A(28,1,39) 96.4752 -DE/DX = 0.0 ! ! A9 A(28,1,50) 112.9576 -DE/DX = 0.0 ! ! A10 A(39,1,50) 96.6827 -DE/DX = 0.0 ! ! A11 A(1,2,3) 104.1106 -DE/DX = 0.0 ! ! A12 A(2,3,4) 99.7687 -DE/DX = 0.0 ! ! A13 A(2,3,16) 107.5931 -DE/DX = 0.0 ! ! A14 A(2,3,17) 111.1721 -DE/DX = 0.0 ! ! A15 A(4,3,16) 110.509 -DE/DX = 0.0 ! ! A16 A(4,3,17) 117.1229 -DE/DX = 0.0 ! ! A17 A(16,3,17) 109.9486 -DE/DX = 0.0 ! ! A18 A(1,4,3) 83.6596 -DE/DX = 0.0 ! ! A19 A(1,4,5) 118.7608 -DE/DX = 0.0 ! ! A20 A(1,4,15) 110.0007 -DE/DX = 0.0 ! ! A21 A(3,4,5) 115.5895 -DE/DX = 0.0 ! ! A22 A(3,4,15) 114.3888 -DE/DX = 0.0 ! ! A23 A(5,4,15) 111.7733 -DE/DX = 0.0 ! ! A24 A(4,5,6) 126.2275 -DE/DX = 0.0 ! ! A25 A(4,5,7) 111.597 -DE/DX = 0.0 ! ! A26 A(6,5,7) 122.1312 -DE/DX = 0.0 ! ! A27 A(5,7,8) 115.6662 -DE/DX = 0.0 ! ! A28 A(7,8,9) 107.5812 -DE/DX = 0.0 ! ! A29 A(7,8,13) 108.9295 -DE/DX = 0.0 ! ! A30 A(7,8,14) 108.8631 -DE/DX = 0.0 ! ! A31 A(9,8,13) 111.8536 -DE/DX = 0.0 ! ! A32 A(9,8,14) 111.9676 -DE/DX = 0.0 ! ! A33 A(13,8,14) 107.5803 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.0325 -DE/DX = 0.0 ! ! A35 A(8,9,11) 110.9615 -DE/DX = 0.0 ! ! A36 A(8,9,12) 109.9195 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.3308 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.1957 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.3096 -DE/DX = 0.0 ! ! A40 A(3,17,18) 121.8276 -DE/DX = 0.0 ! ! A41 A(3,17,22) 119.3551 -DE/DX = 0.0 ! ! A42 A(18,17,22) 118.7878 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.5359 -DE/DX = 0.0 ! ! A44 A(17,18,27) 119.7047 -DE/DX = 0.0 ! ! A45 A(19,18,27) 119.7574 -DE/DX = 0.0 ! ! A46 A(18,19,20) 120.2836 -DE/DX = 0.0 ! ! A47 A(18,19,26) 119.6854 -DE/DX = 0.0 ! ! A48 A(20,19,26) 120.0309 -DE/DX = 0.0 ! ! A49 A(19,20,21) 119.5602 -DE/DX = 0.0 ! ! A50 A(19,20,25) 120.2044 -DE/DX = 0.0 ! ! A51 A(21,20,25) 120.2348 -DE/DX = 0.0 ! ! A52 A(20,21,22) 120.075 -DE/DX = 0.0 ! ! A53 A(20,21,24) 120.1642 -DE/DX = 0.0 ! ! A54 A(22,21,24) 119.759 -DE/DX = 0.0 ! ! A55 A(17,22,21) 120.7551 -DE/DX = 0.0 ! ! A56 A(17,22,23) 119.356 -DE/DX = 0.0 ! ! A57 A(21,22,23) 119.8888 -DE/DX = 0.0 ! ! A58 A(1,28,29) 117.0319 -DE/DX = 0.0 ! ! A59 A(1,28,33) 123.6659 -DE/DX = 0.0 ! ! A60 A(29,28,33) 119.2939 -DE/DX = 0.0 ! ! A61 A(28,29,30) 120.3383 -DE/DX = 0.0 ! ! A62 A(28,29,38) 119.9182 -DE/DX = 0.0 ! ! A63 A(30,29,38) 119.7434 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.225 -DE/DX = 0.0 ! ! A65 A(29,30,37) 119.5852 -DE/DX = 0.0 ! ! A66 A(31,30,37) 120.1898 -DE/DX = 0.0 ! ! A67 A(30,31,32) 119.6845 -DE/DX = 0.0 ! ! A68 A(30,31,36) 120.1613 -DE/DX = 0.0 ! ! A69 A(32,31,36) 120.1542 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.3206 -DE/DX = 0.0 ! ! A71 A(31,32,35) 120.1724 -DE/DX = 0.0 ! ! A72 A(33,32,35) 119.5062 -DE/DX = 0.0 ! ! A73 A(28,33,32) 120.136 -DE/DX = 0.0 ! ! A74 A(28,33,34) 120.4349 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.4241 -DE/DX = 0.0 ! ! A76 A(1,39,40) 123.4344 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.7629 -DE/DX = 0.0 ! ! A78 A(40,39,44) 117.7818 -DE/DX = 0.0 ! ! A79 A(39,40,41) 120.9639 -DE/DX = 0.0 ! ! A80 A(39,40,49) 119.5219 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.5117 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.409 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.4884 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1021 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.3663 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.3467 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.2868 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.0877 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.1818 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.7303 -DE/DX = 0.0 ! ! A91 A(39,44,43) 121.391 -DE/DX = 0.0 ! ! A92 A(39,44,45) 119.9294 -DE/DX = 0.0 ! ! A93 A(43,44,45) 118.6784 -DE/DX = 0.0 ! ! A94 A(1,50,51) 120.7222 -DE/DX = 0.0 ! ! A95 A(1,50,55) 120.6427 -DE/DX = 0.0 ! ! A96 A(51,50,55) 118.5937 -DE/DX = 0.0 ! ! A97 A(50,51,52) 120.6338 -DE/DX = 0.0 ! ! A98 A(50,51,60) 120.1001 -DE/DX = 0.0 ! ! A99 A(52,51,60) 119.2661 -DE/DX = 0.0 ! ! A100 A(51,52,53) 120.2605 -DE/DX = 0.0 ! ! A101 A(51,52,59) 119.4967 -DE/DX = 0.0 ! ! A102 A(53,52,59) 120.2405 -DE/DX = 0.0 ! ! A103 A(52,53,54) 119.5806 -DE/DX = 0.0 ! ! A104 A(52,53,58) 120.236 -DE/DX = 0.0 ! ! A105 A(54,53,58) 120.1812 -DE/DX = 0.0 ! ! A106 A(53,54,55) 120.3082 -DE/DX = 0.0 ! ! A107 A(53,54,57) 120.1518 -DE/DX = 0.0 ! ! A108 A(55,54,57) 119.5298 -DE/DX = 0.0 ! ! A109 A(50,55,54) 120.5661 -DE/DX = 0.0 ! ! A110 A(50,55,56) 120.2447 -DE/DX = 0.0 ! ! A111 A(54,55,56) 119.1839 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -3.5071 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) 82.3401 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) 179.2628 -DE/DX = 0.0 ! ! D4 D(50,1,2,3) -82.8254 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 3.3137 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 119.0829 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -110.3702 -DE/DX = 0.0 ! ! D8 D(28,1,4,3) -114.2039 -DE/DX = 0.0 ! ! D9 D(28,1,4,5) 1.5653 -DE/DX = 0.0 ! ! D10 D(28,1,4,15) 132.1122 -DE/DX = 0.0 ! ! D11 D(39,1,4,3) 11.9719 -DE/DX = 0.0 ! ! D12 D(39,1,4,5) 127.7412 -DE/DX = 0.0 ! ! D13 D(39,1,4,15) -101.7119 -DE/DX = 0.0 ! ! D14 D(50,1,4,3) 132.4841 -DE/DX = 0.0 ! ! D15 D(50,1,4,5) -111.7467 -DE/DX = 0.0 ! ! D16 D(50,1,4,15) 18.8002 -DE/DX = 0.0 ! ! D17 D(2,1,28,29) 16.732 -DE/DX = 0.0 ! ! D18 D(2,1,28,33) -162.2155 -DE/DX = 0.0 ! ! D19 D(4,1,28,29) 89.0546 -DE/DX = 0.0 ! ! D20 D(4,1,28,33) -89.8929 -DE/DX = 0.0 ! ! D21 D(39,1,28,29) -75.83 -DE/DX = 0.0 ! ! D22 D(39,1,28,33) 105.2225 -DE/DX = 0.0 ! ! D23 D(50,1,28,29) -175.9243 -DE/DX = 0.0 ! ! D24 D(50,1,28,33) 5.1282 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) 18.1587 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) -163.5406 -DE/DX = 0.0 ! ! D27 D(4,1,39,40) 9.9165 -DE/DX = 0.0 ! ! D28 D(4,1,39,44) -171.7828 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 135.8435 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) -45.8559 -DE/DX = 0.0 ! ! D31 D(50,1,39,40) -110.0436 -DE/DX = 0.0 ! ! D32 D(50,1,39,44) 68.2571 -DE/DX = 0.0 ! ! D33 D(2,1,50,51) -65.8556 -DE/DX = 0.0 ! ! D34 D(2,1,50,55) 111.7727 -DE/DX = 0.0 ! ! D35 D(4,1,50,51) -135.381 -DE/DX = 0.0 ! ! D36 D(4,1,50,55) 42.2473 -DE/DX = 0.0 ! ! D37 D(28,1,50,51) 128.4117 -DE/DX = 0.0 ! ! D38 D(28,1,50,55) -53.9601 -DE/DX = 0.0 ! ! D39 D(39,1,50,51) 28.4527 -DE/DX = 0.0 ! ! D40 D(39,1,50,55) -153.919 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) 4.7912 -DE/DX = 0.0 ! ! D42 D(1,2,3,16) -110.5206 -DE/DX = 0.0 ! ! D43 D(1,2,3,17) 129.0393 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) -3.6595 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -122.5772 -DE/DX = 0.0 ! ! D46 D(2,3,4,15) 105.4562 -DE/DX = 0.0 ! ! D47 D(16,3,4,1) 109.4107 -DE/DX = 0.0 ! ! D48 D(16,3,4,5) -9.507 -DE/DX = 0.0 ! ! D49 D(16,3,4,15) -141.4736 -DE/DX = 0.0 ! ! D50 D(17,3,4,1) -123.6565 -DE/DX = 0.0 ! ! D51 D(17,3,4,5) 117.4258 -DE/DX = 0.0 ! ! D52 D(17,3,4,15) -14.5408 -DE/DX = 0.0 ! ! D53 D(2,3,17,18) -41.398 -DE/DX = 0.0 ! ! D54 D(2,3,17,22) 140.6059 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) 72.3571 -DE/DX = 0.0 ! ! D56 D(4,3,17,22) -105.639 -DE/DX = 0.0 ! ! D57 D(16,3,17,18) -160.4368 -DE/DX = 0.0 ! ! D58 D(16,3,17,22) 21.5671 -DE/DX = 0.0 ! ! D59 D(1,4,5,6) -83.0151 -DE/DX = 0.0 ! ! D60 D(1,4,5,7) 94.5896 -DE/DX = 0.0 ! ! D61 D(3,4,5,6) 14.06 -DE/DX = 0.0 ! ! D62 D(3,4,5,7) -168.3352 -DE/DX = 0.0 ! ! D63 D(15,4,5,6) 147.24 -DE/DX = 0.0 ! ! D64 D(15,4,5,7) -35.1552 -DE/DX = 0.0 ! ! D65 D(4,5,7,8) -175.9174 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) 1.801 -DE/DX = 0.0 ! ! D67 D(5,7,8,9) -178.6017 -DE/DX = 0.0 ! ! D68 D(5,7,8,13) -57.171 -DE/DX = 0.0 ! ! D69 D(5,7,8,14) 59.8686 -DE/DX = 0.0 ! ! D70 D(7,8,9,10) -60.9091 -DE/DX = 0.0 ! ! D71 D(7,8,9,11) 59.6307 -DE/DX = 0.0 ! ! D72 D(7,8,9,12) 179.4092 -DE/DX = 0.0 ! ! D73 D(13,8,9,10) 179.5052 -DE/DX = 0.0 ! ! D74 D(13,8,9,11) -59.9551 -DE/DX = 0.0 ! ! D75 D(13,8,9,12) 59.8234 -DE/DX = 0.0 ! ! D76 D(14,8,9,10) 58.6627 -DE/DX = 0.0 ! ! D77 D(14,8,9,11) 179.2024 -DE/DX = 0.0 ! ! D78 D(14,8,9,12) -61.019 -DE/DX = 0.0 ! ! D79 D(3,17,18,19) -177.7691 -DE/DX = 0.0 ! ! D80 D(3,17,18,27) 2.7463 -DE/DX = 0.0 ! ! D81 D(22,17,18,19) 0.238 -DE/DX = 0.0 ! ! D82 D(22,17,18,27) -179.2466 -DE/DX = 0.0 ! ! D83 D(3,17,22,21) 177.5007 -DE/DX = 0.0 ! ! D84 D(3,17,22,23) -2.3783 -DE/DX = 0.0 ! ! D85 D(18,17,22,21) -0.5567 -DE/DX = 0.0 ! ! D86 D(18,17,22,23) 179.5644 -DE/DX = 0.0 ! ! D87 D(17,18,19,20) 0.1442 -DE/DX = 0.0 ! ! D88 D(17,18,19,26) -179.7419 -DE/DX = 0.0 ! ! D89 D(27,18,19,20) 179.6285 -DE/DX = 0.0 ! ! D90 D(27,18,19,26) -0.2576 -DE/DX = 0.0 ! ! D91 D(18,19,20,21) -0.2131 -DE/DX = 0.0 ! ! D92 D(18,19,20,25) -179.9322 -DE/DX = 0.0 ! ! D93 D(26,19,20,21) 179.6726 -DE/DX = 0.0 ! ! D94 D(26,19,20,25) -0.0465 -DE/DX = 0.0 ! ! D95 D(19,20,21,22) -0.103 -DE/DX = 0.0 ! ! D96 D(19,20,21,24) -179.6095 -DE/DX = 0.0 ! ! D97 D(25,20,21,22) 179.616 -DE/DX = 0.0 ! ! D98 D(25,20,21,24) 0.1095 -DE/DX = 0.0 ! ! D99 D(20,21,22,17) 0.4934 -DE/DX = 0.0 ! ! D100 D(20,21,22,23) -179.6283 -DE/DX = 0.0 ! ! D101 D(24,21,22,17) -179.9981 -DE/DX = 0.0 ! ! D102 D(24,21,22,23) -0.1198 -DE/DX = 0.0 ! ! D103 D(1,28,29,30) -178.9682 -DE/DX = 0.0 ! ! D104 D(1,28,29,38) 1.1298 -DE/DX = 0.0 ! ! D105 D(33,28,29,30) 0.0273 -DE/DX = 0.0 ! ! D106 D(33,28,29,38) -179.8747 -DE/DX = 0.0 ! ! D107 D(1,28,33,32) 179.2571 -DE/DX = 0.0 ! ! D108 D(1,28,33,34) -1.5573 -DE/DX = 0.0 ! ! D109 D(29,28,33,32) 0.3321 -DE/DX = 0.0 ! ! D110 D(29,28,33,34) 179.5177 -DE/DX = 0.0 ! ! D111 D(28,29,30,31) -0.2456 -DE/DX = 0.0 ! ! D112 D(28,29,30,37) 179.6791 -DE/DX = 0.0 ! ! D113 D(38,29,30,31) 179.6566 -DE/DX = 0.0 ! ! D114 D(38,29,30,37) -0.4187 -DE/DX = 0.0 ! ! D115 D(29,30,31,32) 0.1033 -DE/DX = 0.0 ! ! D116 D(29,30,31,36) -179.8068 -DE/DX = 0.0 ! ! D117 D(37,30,31,32) -179.8209 -DE/DX = 0.0 ! ! D118 D(37,30,31,36) 0.269 -DE/DX = 0.0 ! ! D119 D(30,31,32,33) 0.2575 -DE/DX = 0.0 ! ! D120 D(30,31,32,35) -179.4323 -DE/DX = 0.0 ! ! D121 D(36,31,32,33) -179.8324 -DE/DX = 0.0 ! ! D122 D(36,31,32,35) 0.4777 -DE/DX = 0.0 ! ! D123 D(31,32,33,28) -0.4768 -DE/DX = 0.0 ! ! D124 D(31,32,33,34) -179.6706 -DE/DX = 0.0 ! ! D125 D(35,32,33,28) 179.2151 -DE/DX = 0.0 ! ! D126 D(35,32,33,34) 0.0213 -DE/DX = 0.0 ! ! D127 D(1,39,40,41) 178.4254 -DE/DX = 0.0 ! ! D128 D(1,39,40,49) -2.1476 -DE/DX = 0.0 ! ! D129 D(44,39,40,41) 0.1091 -DE/DX = 0.0 ! ! D130 D(44,39,40,49) 179.5361 -DE/DX = 0.0 ! ! D131 D(1,39,44,43) -178.5527 -DE/DX = 0.0 ! ! D132 D(1,39,44,45) 1.8633 -DE/DX = 0.0 ! ! D133 D(40,39,44,43) -0.1555 -DE/DX = 0.0 ! ! D134 D(40,39,44,45) -179.7396 -DE/DX = 0.0 ! ! D135 D(39,40,41,42) -0.0138 -DE/DX = 0.0 ! ! D136 D(39,40,41,48) 179.7462 -DE/DX = 0.0 ! ! D137 D(49,40,41,42) -179.4409 -DE/DX = 0.0 ! ! D138 D(49,40,41,48) 0.3191 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) -0.0394 -DE/DX = 0.0 ! ! D140 D(40,41,42,47) 179.8026 -DE/DX = 0.0 ! ! D141 D(48,41,42,43) -179.7979 -DE/DX = 0.0 ! ! D142 D(48,41,42,47) 0.0441 -DE/DX = 0.0 ! ! D143 D(41,42,43,44) -0.006 -DE/DX = 0.0 ! ! D144 D(41,42,43,46) 179.8206 -DE/DX = 0.0 ! ! D145 D(47,42,43,44) -179.8481 -DE/DX = 0.0 ! ! D146 D(47,42,43,46) -0.0215 -DE/DX = 0.0 ! ! D147 D(42,43,44,39) 0.1061 -DE/DX = 0.0 ! ! D148 D(42,43,44,45) 179.6952 -DE/DX = 0.0 ! ! D149 D(46,43,44,39) -179.7213 -DE/DX = 0.0 ! ! D150 D(46,43,44,45) -0.1322 -DE/DX = 0.0 ! ! D151 D(1,50,51,52) 178.0032 -DE/DX = 0.0 ! ! D152 D(1,50,51,60) -2.0389 -DE/DX = 0.0 ! ! D153 D(55,50,51,52) 0.3271 -DE/DX = 0.0 ! ! D154 D(55,50,51,60) -179.7149 -DE/DX = 0.0 ! ! D155 D(1,50,55,54) -179.956 -DE/DX = 0.0 ! ! D156 D(1,50,55,56) -0.7985 -DE/DX = 0.0 ! ! D157 D(51,50,55,54) -2.2781 -DE/DX = 0.0 ! ! D158 D(51,50,55,56) 176.8794 -DE/DX = 0.0 ! ! D159 D(50,51,52,53) 1.4846 -DE/DX = 0.0 ! ! D160 D(50,51,52,59) -179.0543 -DE/DX = 0.0 ! ! D161 D(60,51,52,53) -178.4737 -DE/DX = 0.0 ! ! D162 D(60,51,52,59) 0.9874 -DE/DX = 0.0 ! ! D163 D(51,52,53,54) -1.352 -DE/DX = 0.0 ! ! D164 D(51,52,53,58) 179.1933 -DE/DX = 0.0 ! ! D165 D(59,52,53,54) 179.191 -DE/DX = 0.0 ! ! D166 D(59,52,53,58) -0.2637 -DE/DX = 0.0 ! ! D167 D(52,53,54,55) -0.5967 -DE/DX = 0.0 ! ! D168 D(52,53,54,57) -179.4275 -DE/DX = 0.0 ! ! D169 D(58,53,54,55) 178.8583 -DE/DX = 0.0 ! ! D170 D(58,53,54,57) 0.0275 -DE/DX = 0.0 ! ! D171 D(53,54,55,50) 2.4345 -DE/DX = 0.0 ! ! D172 D(53,54,55,56) -176.7319 -DE/DX = 0.0 ! ! D173 D(57,54,55,50) -178.7274 -DE/DX = 0.0 ! ! D174 D(57,54,55,56) 2.1062 -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 0.128271D+01 0.326033D+01 0.108753D+02 x -0.236170D+00 -0.600283D+00 -0.200233D+01 y 0.481605D+00 0.122412D+01 0.408321D+01 z -0.116518D+01 -0.296158D+01 -0.987878D+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 0.326011D+03 0.483098D+02 0.537519D+02 aniso 0.540690D+02 0.801220D+01 0.891477D+01 xx 0.318455D+03 0.471902D+02 0.525062D+02 yx -0.171108D+02 -0.253556D+01 -0.282119D+01 yy 0.335996D+03 0.497894D+02 0.553982D+02 zx 0.672830D+01 0.997032D+00 0.110935D+01 zy 0.235604D+02 0.349129D+01 0.388459D+01 zz 0.323582D+03 0.479499D+02 0.533514D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.29913325 -0.83248639 -0.20710668 8 -0.30615416 -1.99816239 -3.14756433 6 2.34897631 -1.89206016 -3.92181474 6 3.53117393 -0.99630287 -1.47856220 6 4.99549552 1.37859428 -1.64550958 8 4.96141810 2.87883089 -3.39291095 8 6.38225219 1.79193635 0.49188464 6 7.74243427 4.15351289 0.57888656 6 9.20146104 4.22256319 3.04743500 1 7.92055186 4.12577257 4.67035271 1 10.52643693 2.63789434 3.16873955 1 10.28085237 5.98454757 3.17985959 1 8.99813636 4.26548129 -1.06111122 1 6.38803802 5.71121111 0.43647037 1 4.55449467 -2.45337498 -0.44500455 1 2.51613040 -0.43998428 -5.38179725 6 3.22567345 -4.40844584 -4.94598865 6 2.53452885 -6.69661281 -3.80745998 6 3.44402871 -8.98635259 -4.74330859 6 5.06275161 -9.02345627 -6.82793581 6 5.75864040 -6.75330321 -7.97528507 6 4.83672811 -4.46470866 -7.04385694 1 5.37372827 -2.69943204 -7.94961207 1 7.00769981 -6.76136531 -9.60591568 1 5.76840441 -10.80932585 -7.55649870 1 2.88455482 -10.74689738 -3.84460029 1 1.26738214 -6.68728661 -2.19245349 6 -0.32594408 2.63088010 0.15456967 6 -1.02946054 4.05762626 -1.96461282 6 -1.05531615 6.68923591 -1.84806708 6 -0.38963310 7.92610333 0.38460002 6 0.30676722 6.51567445 2.50124962 6 0.34954428 3.87852539 2.39030620 1 0.88552761 2.80873888 4.05561007 1 0.81114650 7.46290395 4.25278839 1 -0.41618118 9.97738117 0.47505307 1 -1.59471406 7.77210852 -3.50691642 1 -1.56043667 3.11005036 -3.70656382 6 -3.86617659 -1.28238464 -0.06998504 6 -5.20384788 -2.87374437 -1.71980595 6 -7.81823758 -3.17899327 -1.49226022 6 -9.15140798 -1.90209237 0.38767490 6 -7.85035210 -0.31414333 2.04516061 6 -5.24238819 -0.01502614 1.81442993 1 -4.27484839 1.23876863 3.12148766 1 -8.86570114 0.69790135 3.51674815 1 -11.18501001 -2.13614252 0.55905336 1 -8.80958750 -4.41640702 -2.79908926 1 -4.19805705 -3.86559663 -3.20106670 6 0.44286064 -2.52189047 2.79423265 6 -1.12671311 -4.46901119 3.67672503 6 -0.52539365 -5.78516874 5.88449353 6 1.61737533 -5.13883059 7.27322795 6 3.19091313 -3.20071328 6.41496137 6 2.63821167 -1.93451047 4.17222728 1 3.93695831 -0.50434428 3.48535436 1 4.87562434 -2.69414434 7.47466606 1 2.07099423 -6.14699056 9.00401805 1 -1.75001107 -7.30610336 6.52028568 1 -2.82534958 -4.96586826 2.64606428 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.128271D+01 0.326033D+01 0.108753D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.128271D+01 0.326033D+01 0.108753D+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 0.326011D+03 0.483098D+02 0.537519D+02 aniso 0.540690D+02 0.801220D+01 0.891477D+01 xx 0.314687D+03 0.466317D+02 0.518848D+02 yx 0.166143D+02 0.246199D+01 0.273933D+01 yy 0.349643D+03 0.518117D+02 0.576483D+02 zx -0.132792D+02 -0.196778D+01 -0.218945D+01 zy 0.101501D+02 0.150409D+01 0.167353D+01 zz 0.313703D+03 0.464861D+02 0.517227D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C29H27O3P1\BESSELMAN\23-Jan- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C29H27O3P Wittig lab trans-oxaphosphetane\\0,1\P,-0.1193464396 ,0.3611086804,0.2940996078\O,0.1858390501,0.3480373362,1.939826136\C,1 .6393171968,0.1931026742,2.0322273563\C,1.9985787515,0.262198085,0.564 631553\C,2.730441791,-0.9068103329,0.0303587784\O,2.8542216905,-1.9898 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KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 4 hours 45 minutes 8.0 seconds. Elapsed time: 0 days 4 hours 46 minutes 10.5 seconds. File lengths (MBytes): RWF= 1980 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 23 22:20:31 2024.