Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556756/Gau-29885.inp" -scrdir="/scratch/webmo-13362/556756/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29886. 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 12-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ------------------------- Manno di Stereo2 C23H26O8 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 C 9 B9 8 A8 6 D7 0 C 1 B10 2 A9 3 D8 0 O 11 B11 1 A10 2 D9 0 C 12 B12 11 A11 1 D10 0 O 10 B13 11 A12 1 D11 0 C 13 B14 12 A13 11 D12 0 C 15 B15 13 A14 12 D13 0 C 16 B16 15 A15 13 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 13 A18 12 D17 0 H 20 B20 15 A19 13 D18 0 H 19 B21 20 A20 15 D19 0 O 18 B22 19 A21 20 D20 0 C 23 B23 18 A22 19 D21 0 H 24 B24 23 A23 18 D22 0 H 24 B25 23 A24 18 D23 0 H 24 B26 23 A25 18 D24 0 H 17 B27 18 A26 19 D25 0 H 16 B28 15 A27 13 D26 0 H 13 B29 12 A28 11 D27 0 H 11 B30 1 A29 2 D28 0 H 10 B31 11 A30 1 D29 0 O 9 B32 8 A31 6 D30 0 C 33 B33 9 A32 8 D31 0 H 34 B34 33 A33 9 D32 0 H 34 B35 33 A34 9 D33 0 H 34 B36 33 A35 9 D34 0 H 9 B37 8 A36 6 D35 0 H 5 B38 6 A37 1 D36 0 H 5 B39 6 A38 1 D37 0 C 3 B40 2 A39 1 D38 0 C 41 B41 3 A40 2 D39 0 C 42 B42 41 A41 3 D40 0 C 43 B43 42 A42 41 D41 0 C 44 B44 43 A43 42 D42 0 C 41 B45 3 A44 2 D43 0 H 46 B46 41 A45 3 D44 0 H 45 B47 46 A46 41 D45 0 O 44 B48 45 A47 46 D46 0 C 49 B49 44 A48 45 D47 0 H 50 B50 49 A49 44 D48 0 H 50 B51 49 A50 44 D49 0 H 50 B52 49 A51 44 D50 0 H 43 B53 44 A52 45 D51 0 H 42 B54 41 A53 3 D52 0 H 3 B55 2 A54 1 D53 0 H 1 B56 2 A55 3 D54 0 Variables: B1 1.42427 B2 1.42247 B3 1.42058 B4 1.42548 B5 1.53028 B6 1.0977 B7 1.42783 B8 1.414 B9 1.53645 B10 1.52504 B11 1.42902 B12 1.42767 B13 1.42575 B14 1.51385 B15 1.40051 B16 1.39367 B17 1.39765 B18 1.39488 B19 1.39703 B20 1.08471 B21 1.08696 B22 1.5 B23 1.5 B24 1.09 B25 1.09 B26 1.09 B27 1.08686 B28 1.08681 B29 1.103 B30 1.09382 B31 1.09893 B32 1.40641 B33 1.4227 B34 1.09588 B35 1.10018 B36 1.09209 B37 1.0983 B38 1.10215 B39 1.09308 B40 1.50267 B41 1.39199 B42 1.3986 B43 1.39846 B44 1.40508 B45 1.40336 B46 1.08526 B47 1.08555 B48 1.36486 B49 1.41828 B50 1.09816 B51 1.09817 B52 1.09158 B53 1.08384 B54 1.08763 B55 1.10518 B56 1.10104 A1 111.26739 A2 111.09115 A3 112.59874 A4 109.66345 A5 109.67487 A6 109.35486 A7 112.91848 A8 113.80839 A9 110.09761 A10 112.36954 A11 108.31541 A12 101.33716 A13 113.0063 A14 119.22946 A15 120.24363 A16 120.08217 A17 119.75234 A18 121.14854 A19 119.13978 A20 119.6493 A21 120.17778 A22 120. A23 109.47122 A24 109.47122 A25 109.47122 A26 120.10397 A27 119.64664 A28 107.0883 A29 109.70926 A30 110.34578 A31 112.39637 A32 113.76631 A33 111.6748 A34 110.89983 A35 106.56094 A36 104.51351 A37 109.45544 A38 112.00078 A39 108.79856 A40 120.96584 A41 121.29102 A42 119.35154 A43 119.73687 A44 120.21729 A45 119.27203 A46 121.41755 A47 115.55947 A48 118.25347 A49 111.5912 A50 111.59734 A51 105.92777 A52 121.16905 A53 119.72222 A54 108.44091 A55 110.0393 D1 60.04948 D2 -60.25271 D3 -58.54971 D4 -63.40241 D5 175.09297 D6 65.94526 D7 -51.34566 D8 -179.95173 D9 -77.81633 D10 -98.27389 D11 84.15917 D12 123.26353 D13 -174.15955 D14 -179.20483 D15 0.4662 D16 -0.14506 D17 7.21201 D18 -1.12576 D19 -179.96076 D20 -179.97204 D21 0. D22 -180. D23 -60. D24 60. D25 179.84969 D26 1.60435 D27 -114.79962 D28 42.67207 D29 -158.65039 D30 68.67391 D31 64.49577 D32 -62.15241 D33 59.36689 D34 178.16541 D35 -170.85176 D36 66.6623 D37 -172.85191 D38 179.67109 D39 119.21181 D40 -179.98101 D41 -0.00634 D42 -0.00753 D43 -60.78588 D44 -0.01072 D45 -179.9799 D46 -179.99164 D47 179.90662 D48 -61.14413 D49 61.2325 D50 -179.95551 D51 179.99567 D52 0.00551 D53 -59.2959 D54 60.13572 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4243 estimate D2E/DX2 ! ! R2 R(1,6) 1.5303 estimate D2E/DX2 ! ! R3 R(1,11) 1.525 estimate D2E/DX2 ! ! R4 R(1,57) 1.101 estimate D2E/DX2 ! ! R5 R(2,3) 1.4225 estimate D2E/DX2 ! ! R6 R(3,4) 1.4206 estimate D2E/DX2 ! ! R7 R(3,41) 1.5027 estimate D2E/DX2 ! ! R8 R(3,56) 1.1052 estimate D2E/DX2 ! ! R9 R(4,5) 1.4255 estimate D2E/DX2 ! ! R10 R(5,6) 1.5253 estimate D2E/DX2 ! ! R11 R(5,39) 1.1021 estimate D2E/DX2 ! ! R12 R(5,40) 1.0931 estimate D2E/DX2 ! ! R13 R(6,7) 1.0977 estimate D2E/DX2 ! ! R14 R(6,8) 1.4278 estimate D2E/DX2 ! ! R15 R(8,9) 1.414 estimate D2E/DX2 ! ! R16 R(9,10) 1.5364 estimate D2E/DX2 ! ! R17 R(9,33) 1.4064 estimate D2E/DX2 ! ! R18 R(9,38) 1.0983 estimate D2E/DX2 ! ! R19 R(10,11) 1.5401 estimate D2E/DX2 ! ! R20 R(10,14) 1.4258 estimate D2E/DX2 ! ! R21 R(10,32) 1.0989 estimate D2E/DX2 ! ! R22 R(11,12) 1.429 estimate D2E/DX2 ! ! R23 R(11,31) 1.0938 estimate D2E/DX2 ! ! R24 R(12,13) 1.4277 estimate D2E/DX2 ! ! R25 R(13,14) 1.4232 estimate D2E/DX2 ! ! R26 R(13,15) 1.5139 estimate D2E/DX2 ! ! R27 R(13,30) 1.103 estimate D2E/DX2 ! ! R28 R(15,16) 1.4005 estimate D2E/DX2 ! ! R29 R(15,20) 1.397 estimate D2E/DX2 ! ! R30 R(16,17) 1.3937 estimate D2E/DX2 ! ! R31 R(16,29) 1.0868 estimate D2E/DX2 ! ! R32 R(17,18) 1.3976 estimate D2E/DX2 ! ! R33 R(17,28) 1.0869 estimate D2E/DX2 ! ! R34 R(18,19) 1.3949 estimate D2E/DX2 ! ! R35 R(18,23) 1.5 estimate D2E/DX2 ! ! R36 R(19,20) 1.3971 estimate D2E/DX2 ! ! R37 R(19,22) 1.087 estimate D2E/DX2 ! ! R38 R(20,21) 1.0847 estimate D2E/DX2 ! ! R39 R(23,24) 1.5 estimate D2E/DX2 ! ! R40 R(24,25) 1.09 estimate D2E/DX2 ! ! R41 R(24,26) 1.09 estimate D2E/DX2 ! ! R42 R(24,27) 1.09 estimate D2E/DX2 ! ! R43 R(33,34) 1.4227 estimate D2E/DX2 ! ! R44 R(34,35) 1.0959 estimate D2E/DX2 ! ! R45 R(34,36) 1.1002 estimate D2E/DX2 ! ! R46 R(34,37) 1.0921 estimate D2E/DX2 ! ! R47 R(41,42) 1.392 estimate D2E/DX2 ! ! R48 R(41,46) 1.4034 estimate D2E/DX2 ! ! R49 R(42,43) 1.3986 estimate D2E/DX2 ! ! R50 R(42,55) 1.0876 estimate D2E/DX2 ! ! R51 R(43,44) 1.3985 estimate D2E/DX2 ! ! R52 R(43,54) 1.0838 estimate D2E/DX2 ! ! R53 R(44,45) 1.4051 estimate D2E/DX2 ! ! R54 R(44,49) 1.3649 estimate D2E/DX2 ! ! R55 R(45,46) 1.386 estimate D2E/DX2 ! ! R56 R(45,48) 1.0855 estimate D2E/DX2 ! ! R57 R(46,47) 1.0853 estimate D2E/DX2 ! ! R58 R(49,50) 1.4183 estimate D2E/DX2 ! ! R59 R(50,51) 1.0982 estimate D2E/DX2 ! ! R60 R(50,52) 1.0982 estimate D2E/DX2 ! ! R61 R(50,53) 1.0916 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.6635 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.0976 estimate D2E/DX2 ! ! A3 A(2,1,57) 110.0393 estimate D2E/DX2 ! ! A4 A(6,1,11) 110.1911 estimate D2E/DX2 ! ! A5 A(6,1,57) 108.0194 estimate D2E/DX2 ! ! A6 A(11,1,57) 108.7968 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2674 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.0912 estimate D2E/DX2 ! ! A9 A(2,3,41) 108.7986 estimate D2E/DX2 ! ! A10 A(2,3,56) 108.4409 estimate D2E/DX2 ! ! A11 A(4,3,41) 108.6992 estimate D2E/DX2 ! ! A12 A(4,3,56) 108.6588 estimate D2E/DX2 ! ! A13 A(41,3,56) 111.164 estimate D2E/DX2 ! ! A14 A(3,4,5) 112.5987 estimate D2E/DX2 ! ! A15 A(4,5,6) 108.9028 estimate D2E/DX2 ! ! A16 A(4,5,39) 110.9406 estimate D2E/DX2 ! ! A17 A(4,5,40) 106.9444 estimate D2E/DX2 ! ! A18 A(6,5,39) 109.4554 estimate D2E/DX2 ! ! A19 A(6,5,40) 112.0008 estimate D2E/DX2 ! ! A20 A(39,5,40) 108.5871 estimate D2E/DX2 ! ! A21 A(1,6,5) 108.3633 estimate D2E/DX2 ! ! A22 A(1,6,7) 109.6749 estimate D2E/DX2 ! ! A23 A(1,6,8) 109.3549 estimate D2E/DX2 ! ! A24 A(5,6,7) 109.2568 estimate D2E/DX2 ! ! A25 A(5,6,8) 109.5028 estimate D2E/DX2 ! ! A26 A(7,6,8) 110.6505 estimate D2E/DX2 ! ! A27 A(6,8,9) 112.9185 estimate D2E/DX2 ! ! A28 A(8,9,10) 113.8084 estimate D2E/DX2 ! ! A29 A(8,9,33) 112.3964 estimate D2E/DX2 ! ! A30 A(8,9,38) 104.5135 estimate D2E/DX2 ! ! A31 A(10,9,33) 105.6279 estimate D2E/DX2 ! ! A32 A(10,9,38) 109.5761 estimate D2E/DX2 ! ! A33 A(33,9,38) 111.005 estimate D2E/DX2 ! ! A34 A(9,10,11) 116.9025 estimate D2E/DX2 ! ! A35 A(9,10,14) 109.4311 estimate D2E/DX2 ! ! A36 A(9,10,32) 108.0599 estimate D2E/DX2 ! ! A37 A(11,10,14) 101.3372 estimate D2E/DX2 ! ! A38 A(11,10,32) 110.3458 estimate D2E/DX2 ! ! A39 A(14,10,32) 110.5933 estimate D2E/DX2 ! ! A40 A(1,11,10) 110.9381 estimate D2E/DX2 ! ! A41 A(1,11,12) 112.3695 estimate D2E/DX2 ! ! A42 A(1,11,31) 109.7093 estimate D2E/DX2 ! ! A43 A(10,11,12) 102.3143 estimate D2E/DX2 ! ! A44 A(10,11,31) 113.0811 estimate D2E/DX2 ! ! A45 A(12,11,31) 108.2611 estimate D2E/DX2 ! ! A46 A(11,12,13) 108.3154 estimate D2E/DX2 ! ! A47 A(12,13,14) 107.0784 estimate D2E/DX2 ! ! A48 A(12,13,15) 113.0063 estimate D2E/DX2 ! ! A49 A(12,13,30) 107.0883 estimate D2E/DX2 ! ! A50 A(14,13,15) 109.9057 estimate D2E/DX2 ! ! A51 A(14,13,30) 109.0965 estimate D2E/DX2 ! ! A52 A(15,13,30) 110.5222 estimate D2E/DX2 ! ! A53 A(10,14,13) 105.6673 estimate D2E/DX2 ! ! A54 A(13,15,16) 119.2295 estimate D2E/DX2 ! ! A55 A(13,15,20) 121.1485 estimate D2E/DX2 ! ! A56 A(16,15,20) 119.6079 estimate D2E/DX2 ! ! A57 A(15,16,17) 120.2436 estimate D2E/DX2 ! ! A58 A(15,16,29) 119.6466 estimate D2E/DX2 ! ! A59 A(17,16,29) 120.1048 estimate D2E/DX2 ! ! A60 A(16,17,18) 120.0822 estimate D2E/DX2 ! ! A61 A(16,17,28) 119.8139 estimate D2E/DX2 ! ! A62 A(18,17,28) 120.104 estimate D2E/DX2 ! ! A63 A(17,18,19) 119.7523 estimate D2E/DX2 ! ! A64 A(17,18,23) 120.0698 estimate D2E/DX2 ! ! A65 A(19,18,23) 120.1778 estimate D2E/DX2 ! ! A66 A(18,19,20) 120.2706 estimate D2E/DX2 ! ! A67 A(18,19,22) 120.0801 estimate D2E/DX2 ! ! A68 A(20,19,22) 119.6493 estimate D2E/DX2 ! ! A69 A(15,20,19) 120.0413 estimate D2E/DX2 ! ! A70 A(15,20,21) 119.1398 estimate D2E/DX2 ! ! A71 A(19,20,21) 120.8189 estimate D2E/DX2 ! ! A72 A(18,23,24) 120.0 estimate D2E/DX2 ! ! A73 A(23,24,25) 109.4712 estimate D2E/DX2 ! ! A74 A(23,24,26) 109.4712 estimate D2E/DX2 ! ! A75 A(23,24,27) 109.4712 estimate D2E/DX2 ! ! A76 A(25,24,26) 109.4712 estimate D2E/DX2 ! ! A77 A(25,24,27) 109.4712 estimate D2E/DX2 ! ! A78 A(26,24,27) 109.4712 estimate D2E/DX2 ! ! A79 A(9,33,34) 113.7663 estimate D2E/DX2 ! ! A80 A(33,34,35) 111.6748 estimate D2E/DX2 ! ! A81 A(33,34,36) 110.8998 estimate D2E/DX2 ! ! A82 A(33,34,37) 106.5609 estimate D2E/DX2 ! ! A83 A(35,34,36) 108.7901 estimate D2E/DX2 ! ! A84 A(35,34,37) 109.622 estimate D2E/DX2 ! ! A85 A(36,34,37) 109.2497 estimate D2E/DX2 ! ! A86 A(3,41,42) 120.9658 estimate D2E/DX2 ! ! A87 A(3,41,46) 120.2173 estimate D2E/DX2 ! ! A88 A(42,41,46) 118.8169 estimate D2E/DX2 ! ! A89 A(41,42,43) 121.291 estimate D2E/DX2 ! ! A90 A(41,42,55) 119.7222 estimate D2E/DX2 ! ! A91 A(43,42,55) 118.9868 estimate D2E/DX2 ! ! A92 A(42,43,44) 119.3515 estimate D2E/DX2 ! ! A93 A(42,43,54) 119.4794 estimate D2E/DX2 ! ! A94 A(44,43,54) 121.169 estimate D2E/DX2 ! ! A95 A(43,44,45) 119.7369 estimate D2E/DX2 ! ! A96 A(43,44,49) 124.7037 estimate D2E/DX2 ! ! A97 A(45,44,49) 115.5595 estimate D2E/DX2 ! ! A98 A(44,45,46) 120.1563 estimate D2E/DX2 ! ! A99 A(44,45,48) 118.4261 estimate D2E/DX2 ! ! A100 A(46,45,48) 121.4176 estimate D2E/DX2 ! ! A101 A(41,46,45) 120.6474 estimate D2E/DX2 ! ! A102 A(41,46,47) 119.272 estimate D2E/DX2 ! ! A103 A(45,46,47) 120.0806 estimate D2E/DX2 ! ! A104 A(44,49,50) 118.2535 estimate D2E/DX2 ! ! A105 A(49,50,51) 111.5912 estimate D2E/DX2 ! ! A106 A(49,50,52) 111.5973 estimate D2E/DX2 ! ! A107 A(49,50,53) 105.9278 estimate D2E/DX2 ! ! A108 A(51,50,52) 109.1174 estimate D2E/DX2 ! ! A109 A(51,50,53) 109.2642 estimate D2E/DX2 ! ! A110 A(52,50,53) 109.262 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -58.5497 estimate D2E/DX2 ! ! D2 D(11,1,2,3) -179.9517 estimate D2E/DX2 ! ! D3 D(57,1,2,3) 60.1357 estimate D2E/DX2 ! ! D4 D(2,1,6,5) 55.7893 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -63.4024 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 175.093 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 177.1351 estimate D2E/DX2 ! ! D8 D(11,1,6,7) 57.9434 estimate D2E/DX2 ! ! D9 D(11,1,6,8) -63.5613 estimate D2E/DX2 ! ! D10 D(57,1,6,5) -64.1373 estimate D2E/DX2 ! ! D11 D(57,1,6,7) 176.6709 estimate D2E/DX2 ! ! D12 D(57,1,6,8) 55.1663 estimate D2E/DX2 ! ! D13 D(2,1,11,10) 168.3298 estimate D2E/DX2 ! ! D14 D(2,1,11,12) -77.8163 estimate D2E/DX2 ! ! D15 D(2,1,11,31) 42.6721 estimate D2E/DX2 ! ! D16 D(6,1,11,10) 47.2431 estimate D2E/DX2 ! ! D17 D(6,1,11,12) 161.097 estimate D2E/DX2 ! ! D18 D(6,1,11,31) -78.4146 estimate D2E/DX2 ! ! D19 D(57,1,11,10) -71.0077 estimate D2E/DX2 ! ! D20 D(57,1,11,12) 42.8461 estimate D2E/DX2 ! ! D21 D(57,1,11,31) 163.3345 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 60.0495 estimate D2E/DX2 ! ! D23 D(1,2,3,41) 179.6711 estimate D2E/DX2 ! ! D24 D(1,2,3,56) -59.2959 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -60.2527 estimate D2E/DX2 ! ! D26 D(41,3,4,5) -179.9336 estimate D2E/DX2 ! ! D27 D(56,3,4,5) 58.9623 estimate D2E/DX2 ! ! D28 D(2,3,41,42) 119.2118 estimate D2E/DX2 ! ! D29 D(2,3,41,46) -60.7859 estimate D2E/DX2 ! ! D30 D(4,3,41,42) -119.6886 estimate D2E/DX2 ! ! D31 D(4,3,41,46) 60.3137 estimate D2E/DX2 ! ! D32 D(56,3,41,42) -0.1357 estimate D2E/DX2 ! ! D33 D(56,3,41,46) 179.8666 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 57.8734 estimate D2E/DX2 ! ! D35 D(3,4,5,39) -62.6572 estimate D2E/DX2 ! ! D36 D(3,4,5,40) 179.0898 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -54.7781 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 64.6767 estimate D2E/DX2 ! ! D39 D(4,5,6,8) -173.9886 estimate D2E/DX2 ! ! D40 D(39,5,6,1) 66.6623 estimate D2E/DX2 ! ! D41 D(39,5,6,7) -173.8829 estimate D2E/DX2 ! ! D42 D(39,5,6,8) -52.5482 estimate D2E/DX2 ! ! D43 D(40,5,6,1) -172.8519 estimate D2E/DX2 ! ! D44 D(40,5,6,7) -53.3972 estimate D2E/DX2 ! ! D45 D(40,5,6,8) 67.9375 estimate D2E/DX2 ! ! D46 D(1,6,8,9) 65.9453 estimate D2E/DX2 ! ! D47 D(5,6,8,9) -175.4576 estimate D2E/DX2 ! ! D48 D(7,6,8,9) -54.968 estimate D2E/DX2 ! ! D49 D(6,8,9,10) -51.3457 estimate D2E/DX2 ! ! D50 D(6,8,9,33) 68.6739 estimate D2E/DX2 ! ! D51 D(6,8,9,38) -170.8518 estimate D2E/DX2 ! ! D52 D(8,9,10,11) 35.958 estimate D2E/DX2 ! ! D53 D(8,9,10,14) -78.419 estimate D2E/DX2 ! ! D54 D(8,9,10,32) 161.0946 estimate D2E/DX2 ! ! D55 D(33,9,10,11) -87.8121 estimate D2E/DX2 ! ! D56 D(33,9,10,14) 157.8108 estimate D2E/DX2 ! ! D57 D(33,9,10,32) 37.3245 estimate D2E/DX2 ! ! D58 D(38,9,10,11) 152.5497 estimate D2E/DX2 ! ! D59 D(38,9,10,14) 38.1727 estimate D2E/DX2 ! ! D60 D(38,9,10,32) -82.3136 estimate D2E/DX2 ! ! D61 D(8,9,33,34) 64.4958 estimate D2E/DX2 ! ! D62 D(10,9,33,34) -170.8482 estimate D2E/DX2 ! ! D63 D(38,9,33,34) -52.1567 estimate D2E/DX2 ! ! D64 D(9,10,11,1) -34.6698 estimate D2E/DX2 ! ! D65 D(9,10,11,12) -154.71 estimate D2E/DX2 ! ! D66 D(9,10,11,31) 89.08 estimate D2E/DX2 ! ! D67 D(14,10,11,1) 84.1592 estimate D2E/DX2 ! ! D68 D(14,10,11,12) -35.8811 estimate D2E/DX2 ! ! D69 D(14,10,11,31) -152.0911 estimate D2E/DX2 ! ! D70 D(32,10,11,1) -158.6504 estimate D2E/DX2 ! ! D71 D(32,10,11,12) 81.3093 estimate D2E/DX2 ! ! D72 D(32,10,11,31) -34.9006 estimate D2E/DX2 ! ! D73 D(9,10,14,13) 162.095 estimate D2E/DX2 ! ! D74 D(11,10,14,13) 38.0338 estimate D2E/DX2 ! ! D75 D(32,10,14,13) -78.9761 estimate D2E/DX2 ! ! D76 D(1,11,12,13) -98.2739 estimate D2E/DX2 ! ! D77 D(10,11,12,13) 20.7635 estimate D2E/DX2 ! ! D78 D(31,11,12,13) 140.4054 estimate D2E/DX2 ! ! D79 D(11,12,13,14) 2.105 estimate D2E/DX2 ! ! D80 D(11,12,13,15) 123.2635 estimate D2E/DX2 ! ! D81 D(11,12,13,30) -114.7996 estimate D2E/DX2 ! ! D82 D(12,13,14,10) -26.41 estimate D2E/DX2 ! ! D83 D(15,13,14,10) -149.5093 estimate D2E/DX2 ! ! D84 D(30,13,14,10) 89.1635 estimate D2E/DX2 ! ! D85 D(12,13,15,16) -174.1595 estimate D2E/DX2 ! ! D86 D(12,13,15,20) 7.212 estimate D2E/DX2 ! ! D87 D(14,13,15,16) -54.6161 estimate D2E/DX2 ! ! D88 D(14,13,15,20) 126.7555 estimate D2E/DX2 ! ! D89 D(30,13,15,16) 65.853 estimate D2E/DX2 ! ! D90 D(30,13,15,20) -112.7754 estimate D2E/DX2 ! ! D91 D(13,15,16,17) -179.2048 estimate D2E/DX2 ! ! D92 D(13,15,16,29) 1.6043 estimate D2E/DX2 ! ! D93 D(20,15,16,17) -0.5549 estimate D2E/DX2 ! ! D94 D(20,15,16,29) -179.7458 estimate D2E/DX2 ! ! D95 D(13,15,20,19) 178.948 estimate D2E/DX2 ! ! D96 D(13,15,20,21) -1.1258 estimate D2E/DX2 ! ! D97 D(16,15,20,19) 0.3247 estimate D2E/DX2 ! ! D98 D(16,15,20,21) -179.7491 estimate D2E/DX2 ! ! D99 D(15,16,17,18) 0.4662 estimate D2E/DX2 ! ! D100 D(15,16,17,28) -179.5286 estimate D2E/DX2 ! ! D101 D(29,16,17,18) 179.6533 estimate D2E/DX2 ! ! D102 D(29,16,17,28) -0.3415 estimate D2E/DX2 ! ! D103 D(16,17,18,19) -0.1451 estimate D2E/DX2 ! ! D104 D(16,17,18,23) 179.7426 estimate D2E/DX2 ! ! D105 D(28,17,18,19) 179.8497 estimate D2E/DX2 ! ! D106 D(28,17,18,23) -0.2627 estimate D2E/DX2 ! ! D107 D(17,18,19,20) -0.0845 estimate D2E/DX2 ! ! D108 D(17,18,19,22) 179.8694 estimate D2E/DX2 ! ! D109 D(23,18,19,20) -179.972 estimate D2E/DX2 ! ! D110 D(23,18,19,22) -0.0181 estimate D2E/DX2 ! ! D111 D(17,18,23,24) -179.8871 estimate D2E/DX2 ! ! D112 D(19,18,23,24) 0.0 estimate D2E/DX2 ! ! D113 D(18,19,20,15) -0.0066 estimate D2E/DX2 ! ! D114 D(18,19,20,21) -179.9316 estimate D2E/DX2 ! ! D115 D(22,19,20,15) -179.9608 estimate D2E/DX2 ! ! D116 D(22,19,20,21) 0.1143 estimate D2E/DX2 ! ! D117 D(18,23,24,25) 180.0 estimate D2E/DX2 ! ! D118 D(18,23,24,26) -60.0 estimate D2E/DX2 ! ! D119 D(18,23,24,27) 60.0 estimate D2E/DX2 ! ! D120 D(9,33,34,35) -62.1524 estimate D2E/DX2 ! ! D121 D(9,33,34,36) 59.3669 estimate D2E/DX2 ! ! D122 D(9,33,34,37) 178.1654 estimate D2E/DX2 ! ! D123 D(3,41,42,43) -179.981 estimate D2E/DX2 ! ! D124 D(3,41,42,55) 0.0055 estimate D2E/DX2 ! ! D125 D(46,41,42,43) 0.0167 estimate D2E/DX2 ! ! D126 D(46,41,42,55) -179.9968 estimate D2E/DX2 ! ! D127 D(3,41,46,45) 179.9844 estimate D2E/DX2 ! ! D128 D(3,41,46,47) -0.0107 estimate D2E/DX2 ! ! D129 D(42,41,46,45) -0.0134 estimate D2E/DX2 ! ! D130 D(42,41,46,47) 179.9915 estimate D2E/DX2 ! ! D131 D(41,42,43,44) -0.0063 estimate D2E/DX2 ! ! D132 D(41,42,43,54) 179.9905 estimate D2E/DX2 ! ! D133 D(55,42,43,44) -179.993 estimate D2E/DX2 ! ! D134 D(55,42,43,54) 0.0039 estimate D2E/DX2 ! ! D135 D(42,43,44,45) -0.0075 estimate D2E/DX2 ! ! D136 D(42,43,44,49) 179.9951 estimate D2E/DX2 ! ! D137 D(54,43,44,45) 179.9957 estimate D2E/DX2 ! ! D138 D(54,43,44,49) -0.0017 estimate D2E/DX2 ! ! D139 D(43,44,45,46) 0.0108 estimate D2E/DX2 ! ! D140 D(43,44,45,48) 179.9911 estimate D2E/DX2 ! ! D141 D(49,44,45,46) -179.9916 estimate D2E/DX2 ! ! D142 D(49,44,45,48) -0.0114 estimate D2E/DX2 ! ! D143 D(43,44,49,50) -0.0959 estimate D2E/DX2 ! ! D144 D(45,44,49,50) 179.9066 estimate D2E/DX2 ! ! D145 D(44,45,46,41) -0.0002 estimate D2E/DX2 ! ! D146 D(44,45,46,47) 179.9948 estimate D2E/DX2 ! ! D147 D(48,45,46,41) -179.9799 estimate D2E/DX2 ! ! D148 D(48,45,46,47) 0.0152 estimate D2E/DX2 ! ! D149 D(44,49,50,51) -61.1441 estimate D2E/DX2 ! ! D150 D(44,49,50,52) 61.2325 estimate D2E/DX2 ! ! D151 D(44,49,50,53) -179.9555 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= 332 maximum allowed number of steps= 342. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242536 -1.232458 -0.023211 2 8 0 1.055839 -0.750992 -0.356329 3 6 0 1.810295 -0.451089 0.811698 4 8 0 1.973559 -1.604373 1.624923 5 6 0 0.730081 -2.144834 2.064987 6 6 0 -0.119586 -2.486456 0.845194 7 1 0 0.371552 -3.284863 0.273994 8 8 0 -1.419449 -2.897425 1.269658 9 6 0 -2.236892 -3.329826 0.199977 10 6 0 -2.310074 -2.333004 -0.966926 11 6 0 -1.026771 -1.546310 -1.292944 12 8 0 -1.541527 -0.369439 -1.919118 13 6 0 -2.907968 -0.217641 -1.534378 14 8 0 -3.208748 -1.277557 -0.633472 15 6 0 -3.192547 1.115256 -0.875479 16 6 0 -4.462513 1.353853 -0.335388 17 6 0 -4.752612 2.579471 0.261296 18 6 0 -3.778836 3.580639 0.314578 19 6 0 -2.515531 3.347152 -0.228771 20 6 0 -2.220817 2.117606 -0.823187 21 1 0 -1.241068 1.926092 -1.247469 22 1 0 -1.754896 4.122762 -0.192150 23 8 0 -4.093200 4.901714 0.951709 24 6 0 -3.047736 5.975996 1.005778 25 1 0 -3.456723 6.856377 1.501518 26 1 0 -2.183397 5.614132 1.562619 27 1 0 -2.743384 6.238124 -0.007513 28 1 0 -5.738061 2.754384 0.685051 29 1 0 -5.217630 0.573083 -0.372017 30 1 0 -3.516587 -0.335791 -2.446644 31 1 0 -0.379037 -2.060190 -2.009049 32 1 0 -2.662562 -2.874421 -1.855892 33 8 0 -1.788949 -4.538768 -0.361993 34 6 0 -1.853420 -5.644647 0.530730 35 1 0 -1.210522 -5.496464 1.405761 36 1 0 -2.885251 -5.812719 0.873483 37 1 0 -1.513663 -6.517830 -0.030323 38 1 0 -3.233630 -3.448369 0.645756 39 1 0 0.189203 -1.423329 2.698714 40 1 0 0.961338 -3.029614 2.663746 41 6 0 3.167835 0.042625 0.397771 42 6 0 3.601295 1.319680 0.742539 43 6 0 4.863222 1.786265 0.360554 44 6 0 5.706053 0.953403 -0.382193 45 6 0 5.276704 -0.337300 -0.734322 46 6 0 4.022888 -0.783698 -0.347550 47 1 0 3.692479 -1.780814 -0.620272 48 1 0 5.948006 -0.965759 -1.311218 49 8 0 6.955567 1.295912 -0.811440 50 6 0 7.445585 2.587295 -0.489350 51 1 0 6.815942 3.377382 -0.919775 52 1 0 7.514647 2.734134 0.596770 53 1 0 8.444804 2.645763 -0.924887 54 1 0 5.170803 2.785903 0.644842 55 1 0 2.950587 1.972421 1.319984 56 1 0 1.266345 0.316446 1.391732 57 1 0 -0.790736 -0.471306 0.553339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1444215 0.0883228 0.0599614 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3127.0361865406 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.17D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.80316897 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0092 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17782 -19.16582 -19.16495 -19.16486 -19.16282 Alpha occ. eigenvalues -- -19.15836 -19.15588 -19.15585 -10.29495 -10.29003 Alpha occ. eigenvalues -- -10.28617 -10.25008 -10.24990 -10.24702 -10.24677 Alpha occ. eigenvalues -- -10.24153 -10.23957 -10.23952 -10.23738 -10.23696 Alpha occ. eigenvalues -- -10.23512 -10.19332 -10.19206 -10.19113 -10.19083 Alpha occ. eigenvalues -- -10.18968 -10.18898 -10.18680 -10.18671 -10.18555 Alpha occ. eigenvalues -- -10.18197 -1.09874 -1.08021 -1.07338 -1.06367 Alpha occ. eigenvalues -- -1.01901 -1.00860 -0.99887 -0.99493 -0.85518 Alpha occ. eigenvalues -- -0.85220 -0.81049 -0.79647 -0.75993 -0.75150 Alpha occ. eigenvalues -- -0.74656 -0.74441 -0.71913 -0.70611 -0.69616 Alpha occ. eigenvalues -- -0.67952 -0.66452 -0.64814 -0.62945 -0.61652 Alpha occ. eigenvalues -- -0.61007 -0.60484 -0.57849 -0.57644 -0.57375 Alpha occ. eigenvalues -- -0.53943 -0.53454 -0.52916 -0.52071 -0.51297 Alpha occ. eigenvalues -- -0.50760 -0.50080 -0.49073 -0.48456 -0.47544 Alpha occ. eigenvalues -- -0.47048 -0.46829 -0.46455 -0.46149 -0.45131 Alpha occ. eigenvalues -- -0.44921 -0.44671 -0.44414 -0.43272 -0.43252 Alpha occ. eigenvalues -- -0.43050 -0.42484 -0.42075 -0.41843 -0.41166 Alpha occ. eigenvalues -- -0.40698 -0.40385 -0.39299 -0.38475 -0.37467 Alpha occ. eigenvalues -- -0.37335 -0.36963 -0.36700 -0.35849 -0.35535 Alpha occ. eigenvalues -- -0.35296 -0.34182 -0.33743 -0.32939 -0.32465 Alpha occ. eigenvalues -- -0.31705 -0.31358 -0.31072 -0.30096 -0.29158 Alpha occ. eigenvalues -- -0.28447 -0.27790 -0.27089 -0.26570 -0.25144 Alpha occ. eigenvalues -- -0.24876 -0.24774 -0.22134 -0.21771 Alpha virt. eigenvalues -- -0.00271 0.00225 0.00418 0.00744 0.06973 Alpha virt. eigenvalues -- 0.07916 0.08541 0.09421 0.10061 0.10246 Alpha virt. eigenvalues -- 0.10464 0.10803 0.11504 0.12125 0.12720 Alpha virt. eigenvalues -- 0.12774 0.13371 0.13514 0.13966 0.14345 Alpha virt. eigenvalues -- 0.15014 0.15206 0.15512 0.15549 0.15793 Alpha virt. eigenvalues -- 0.16187 0.16654 0.16781 0.16880 0.17101 Alpha virt. eigenvalues -- 0.17465 0.17915 0.18100 0.18260 0.18482 Alpha virt. eigenvalues -- 0.18981 0.19158 0.19905 0.21039 0.21361 Alpha virt. eigenvalues -- 0.21652 0.22409 0.22899 0.24397 0.24797 Alpha virt. eigenvalues -- 0.25290 0.25850 0.26683 0.27004 0.27465 Alpha virt. eigenvalues -- 0.28453 0.30105 0.30635 0.31749 0.31822 Alpha virt. eigenvalues -- 0.32878 0.33292 0.33713 0.35612 0.35904 Alpha virt. eigenvalues -- 0.36902 0.37251 0.37839 0.47421 0.47994 Alpha virt. eigenvalues -- 0.49547 0.50607 0.50811 0.51186 0.51558 Alpha virt. eigenvalues -- 0.52191 0.52546 0.52680 0.53154 0.53487 Alpha virt. eigenvalues -- 0.53593 0.54061 0.54163 0.54729 0.54995 Alpha virt. eigenvalues -- 0.55632 0.55696 0.55766 0.56080 0.56374 Alpha virt. eigenvalues -- 0.57424 0.58062 0.58249 0.59133 0.59212 Alpha virt. eigenvalues -- 0.59478 0.59747 0.60491 0.60617 0.61252 Alpha virt. eigenvalues -- 0.61778 0.61811 0.62582 0.63556 0.63573 Alpha virt. eigenvalues -- 0.63840 0.64694 0.65278 0.66002 0.66448 Alpha virt. eigenvalues -- 0.66870 0.68053 0.68506 0.68769 0.70376 Alpha virt. eigenvalues -- 0.70780 0.71210 0.72526 0.72909 0.74274 Alpha virt. eigenvalues -- 0.74399 0.74792 0.76505 0.78266 0.78862 Alpha virt. eigenvalues -- 0.79317 0.80694 0.81748 0.82091 0.82487 Alpha virt. eigenvalues -- 0.82967 0.84074 0.84210 0.84387 0.84487 Alpha virt. eigenvalues -- 0.84554 0.84949 0.85167 0.85524 0.85784 Alpha virt. eigenvalues -- 0.86388 0.86815 0.87300 0.87422 0.87851 Alpha virt. eigenvalues -- 0.88351 0.88848 0.89536 0.89874 0.90574 Alpha virt. eigenvalues -- 0.91878 0.92324 0.93192 0.93512 0.93865 Alpha virt. eigenvalues -- 0.94024 0.94908 0.95386 0.96048 0.96321 Alpha virt. eigenvalues -- 0.97259 0.98899 0.99642 1.00238 1.01573 Alpha virt. eigenvalues -- 1.01618 1.01972 1.02768 1.03562 1.04476 Alpha virt. eigenvalues -- 1.04787 1.05759 1.06317 1.07619 1.08956 Alpha virt. eigenvalues -- 1.10176 1.10950 1.12562 1.14017 1.14634 Alpha virt. eigenvalues -- 1.15399 1.15800 1.16422 1.17535 1.18147 Alpha virt. eigenvalues -- 1.19187 1.19603 1.20338 1.21588 1.23305 Alpha virt. eigenvalues -- 1.23678 1.23873 1.25273 1.26277 1.26641 Alpha virt. eigenvalues -- 1.28828 1.29265 1.29895 1.30300 1.30702 Alpha virt. eigenvalues -- 1.32059 1.35816 1.36519 1.37448 1.37665 Alpha virt. eigenvalues -- 1.40311 1.40656 1.41010 1.42649 1.43307 Alpha virt. eigenvalues -- 1.43968 1.45021 1.45503 1.45749 1.46516 Alpha virt. eigenvalues -- 1.47116 1.47952 1.49675 1.50799 1.51129 Alpha virt. eigenvalues -- 1.51260 1.52024 1.53023 1.53689 1.54066 Alpha virt. eigenvalues -- 1.55496 1.56762 1.57563 1.59756 1.61244 Alpha virt. eigenvalues -- 1.62071 1.65173 1.67163 1.67742 1.68426 Alpha virt. eigenvalues -- 1.68923 1.70234 1.70629 1.71359 1.72904 Alpha virt. eigenvalues -- 1.74347 1.75530 1.76404 1.77588 1.78963 Alpha virt. eigenvalues -- 1.80510 1.81456 1.82134 1.83180 1.83724 Alpha virt. eigenvalues -- 1.84013 1.84598 1.86046 1.86564 1.87140 Alpha virt. eigenvalues -- 1.87751 1.88324 1.89711 1.90418 1.91285 Alpha virt. eigenvalues -- 1.92952 1.94016 1.94478 1.94899 1.95470 Alpha virt. eigenvalues -- 1.95808 1.96377 1.97196 1.97570 1.97916 Alpha virt. eigenvalues -- 1.98244 1.98764 1.99765 2.01818 2.02066 Alpha virt. eigenvalues -- 2.03511 2.04512 2.04592 2.04958 2.05780 Alpha virt. eigenvalues -- 2.06923 2.07518 2.08083 2.09031 2.09439 Alpha virt. eigenvalues -- 2.10324 2.10736 2.11116 2.11983 2.12135 Alpha virt. eigenvalues -- 2.12523 2.13271 2.14162 2.14451 2.14725 Alpha virt. eigenvalues -- 2.14947 2.15846 2.17314 2.17851 2.18738 Alpha virt. eigenvalues -- 2.20730 2.22568 2.23595 2.24342 2.24658 Alpha virt. eigenvalues -- 2.25088 2.25909 2.26539 2.27948 2.29691 Alpha virt. eigenvalues -- 2.30977 2.31463 2.31936 2.32056 2.32714 Alpha virt. eigenvalues -- 2.33203 2.35104 2.35698 2.36585 2.38061 Alpha virt. eigenvalues -- 2.39006 2.40071 2.42321 2.44076 2.45227 Alpha virt. eigenvalues -- 2.46963 2.48790 2.48851 2.51265 2.52313 Alpha virt. eigenvalues -- 2.53847 2.54626 2.57090 2.57881 2.59696 Alpha virt. eigenvalues -- 2.60325 2.62772 2.63551 2.64239 2.65013 Alpha virt. eigenvalues -- 2.65662 2.66624 2.67349 2.67651 2.69605 Alpha virt. eigenvalues -- 2.70807 2.71504 2.73237 2.74455 2.75288 Alpha virt. eigenvalues -- 2.77365 2.77601 2.78992 2.80879 2.81474 Alpha virt. eigenvalues -- 2.83304 2.84711 2.86045 2.87330 2.88464 Alpha virt. eigenvalues -- 2.89539 2.92419 2.93586 2.96205 2.96961 Alpha virt. eigenvalues -- 2.98968 3.00573 3.02547 3.03525 3.04574 Alpha virt. eigenvalues -- 3.07053 3.09792 3.14408 3.18506 3.21667 Alpha virt. eigenvalues -- 3.42097 3.43452 3.86508 3.94509 4.03043 Alpha virt. eigenvalues -- 4.04413 4.05162 4.09780 4.11242 4.11555 Alpha virt. eigenvalues -- 4.11723 4.13909 4.14532 4.20706 4.21271 Alpha virt. eigenvalues -- 4.24569 4.25219 4.28235 4.30767 4.31533 Alpha virt. eigenvalues -- 4.33384 4.34378 4.37209 4.43025 4.45914 Alpha virt. eigenvalues -- 4.49870 4.54636 4.57097 4.62253 4.74535 Alpha virt. eigenvalues -- 4.76039 4.77822 4.80119 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.133529 2 O -0.506542 3 C 0.277156 4 O -0.480527 5 C -0.060549 6 C 0.101824 7 H 0.149565 8 O -0.496909 9 C 0.337402 10 C 0.088777 11 C 0.094889 12 O -0.518733 13 C 0.324871 14 O -0.517277 15 C 0.085221 16 C -0.159484 17 C -0.175665 18 C 0.373838 19 C -0.190897 20 C -0.179855 21 H 0.164081 22 H 0.131470 23 O -0.564500 24 C -0.205703 25 H 0.173872 26 H 0.155673 27 H 0.157227 28 H 0.144499 29 H 0.144277 30 H 0.134981 31 H 0.160961 32 H 0.151784 33 O -0.481333 34 C -0.206883 35 H 0.156275 36 H 0.139572 37 H 0.163831 38 H 0.146279 39 H 0.138438 40 H 0.159233 41 C 0.148820 42 C -0.194134 43 C -0.199237 44 C 0.379773 45 C -0.176623 46 C -0.149883 47 H 0.143053 48 H 0.139245 49 O -0.505424 50 C -0.214970 51 H 0.152160 52 H 0.152275 53 H 0.170175 54 H 0.130280 55 H 0.128723 56 H 0.110170 57 H 0.140930 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274459 2 O -0.506542 3 C 0.387326 4 O -0.480527 5 C 0.237122 6 C 0.251389 8 O -0.496909 9 C 0.483681 10 C 0.240561 11 C 0.255850 12 O -0.518733 13 C 0.459852 14 O -0.517277 15 C 0.085221 16 C -0.015207 17 C -0.031165 18 C 0.373838 19 C -0.059427 20 C -0.015774 23 O -0.564500 24 C 0.281070 33 O -0.481333 34 C 0.252795 41 C 0.148820 42 C -0.065411 43 C -0.068956 44 C 0.379773 45 C -0.037378 46 C -0.006830 49 O -0.505424 50 C 0.259639 Electronic spatial extent (au): = 17517.0584 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8796 Y= 0.6818 Z= 0.8186 Tot= 1.3815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -174.7844 YY= -147.0496 ZZ= -182.8330 XY= 21.8028 XZ= 2.2536 YZ= 2.1666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5620 YY= 21.1727 ZZ= -14.6107 XY= 21.8028 XZ= 2.2536 YZ= 2.1666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.9226 YYY= 4.9579 ZZZ= 3.1951 XYY= 33.7121 XXY= 34.8172 XXZ= -17.1961 XZZ= -6.4872 YZZ= -15.0035 YYZ= 30.6165 XYZ= 11.4805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12703.4802 YYYY= -6735.2809 ZZZZ= -1179.5392 XXXY= 1009.5721 XXXZ= -9.3834 YYYX= 228.4859 YYYZ= 11.6060 ZZZX= -4.9553 ZZZY= 15.6304 XXYY= -3386.7581 XXZZ= -2542.3845 YYZZ= -1528.6858 XXYZ= 6.6696 YYXZ= -72.1418 ZZXY= 28.5783 N-N= 3.127036186541D+03 E-N=-9.738704783530D+03 KE= 1.480117133809D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078019 -0.000001776 -0.000103902 2 8 0.000039341 -0.000061440 0.000113776 3 6 -0.000043840 0.000137019 -0.000069903 4 8 -0.000018283 -0.000092180 0.000117081 5 6 -0.000018242 -0.000012379 -0.000078176 6 6 0.000098593 0.000044007 -0.000043200 7 1 -0.000005499 0.000000588 0.000008918 8 8 0.000000658 0.000000009 0.000078042 9 6 -0.000053726 0.000006509 -0.000020206 10 6 -0.000002491 -0.000033256 -0.000141106 11 6 0.000007632 -0.000006217 -0.000070573 12 8 0.000087732 -0.000049543 0.000243529 13 6 0.000143089 -0.001041310 -0.000206182 14 8 -0.000000870 0.000352782 0.000011618 15 6 -0.001422408 0.003044194 0.001421492 16 6 0.001566967 -0.002729332 0.005645644 17 6 0.004396620 -0.009377523 -0.007577191 18 6 0.026410550 -0.050376680 0.022853159 19 6 0.000717546 -0.001055792 0.003514176 20 6 0.000124666 -0.000573074 -0.004093312 21 1 0.000329168 -0.000594030 0.000172422 22 1 -0.000836777 0.001502825 -0.001197901 23 8 -0.014874912 0.030149892 0.007883700 24 6 -0.017137188 0.031663703 -0.024933615 25 1 -0.001249123 0.001628320 -0.010181393 26 1 0.002988371 0.001214044 0.002497493 27 1 -0.002549515 -0.001576799 0.002722287 28 1 0.000704209 -0.001239430 0.001576500 29 1 0.000715540 -0.001322299 -0.000131397 30 1 -0.000083590 0.000349301 -0.000056814 31 1 -0.000000096 0.000007273 0.000001301 32 1 0.000004417 0.000031189 0.000021466 33 8 0.000013075 0.000018819 0.000013890 34 6 0.000002123 0.000007203 -0.000014508 35 1 0.000003628 -0.000002914 -0.000002550 36 1 0.000000239 0.000004080 0.000007318 37 1 -0.000000731 0.000001429 -0.000000188 38 1 0.000000040 -0.000006716 0.000014734 39 1 -0.000001921 0.000008159 0.000001755 40 1 -0.000000746 -0.000008554 0.000007629 41 6 0.000012748 -0.000021832 0.000001114 42 6 -0.000039437 0.000027424 0.000021190 43 6 -0.000006489 -0.000024620 -0.000003765 44 6 -0.000007345 0.000025328 0.000022328 45 6 0.000001239 -0.000003953 0.000005025 46 6 0.000000847 -0.000002046 0.000005824 47 1 0.000005759 -0.000006337 0.000002901 48 1 0.000003348 -0.000002055 -0.000002831 49 8 0.000008925 -0.000023930 -0.000011152 50 6 0.000005420 0.000024388 -0.000002674 51 1 -0.000007899 -0.000006640 -0.000002773 52 1 0.000001052 0.000004508 -0.000000576 53 1 0.000001148 -0.000002988 -0.000005793 54 1 0.000008457 0.000006130 0.000023545 55 1 0.000023933 0.000007082 -0.000016074 56 1 0.000021787 -0.000019531 -0.000021052 57 1 -0.000009718 0.000008969 -0.000021047 ------------------------------------------------------------------- Cartesian Forces: Max 0.050376680 RMS 0.006521691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071260503 RMS 0.005287993 Search for a local minimum. Step number 1 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.00583 0.00636 0.00731 Eigenvalues --- 0.00766 0.01147 0.01391 0.01450 0.01469 Eigenvalues --- 0.01492 0.01556 0.01607 0.01652 0.01821 Eigenvalues --- 0.02063 0.02085 0.02106 0.02108 0.02118 Eigenvalues --- 0.02127 0.02127 0.02137 0.02138 0.02144 Eigenvalues --- 0.02145 0.02151 0.02152 0.02157 0.02163 Eigenvalues --- 0.02195 0.02281 0.02720 0.03456 0.03994 Eigenvalues --- 0.04143 0.04185 0.04782 0.05108 0.05374 Eigenvalues --- 0.05508 0.05891 0.06197 0.06393 0.06569 Eigenvalues --- 0.06577 0.06685 0.06905 0.07007 0.07201 Eigenvalues --- 0.07531 0.08713 0.09118 0.09618 0.09869 Eigenvalues --- 0.09956 0.09988 0.09988 0.10029 0.10074 Eigenvalues --- 0.10570 0.10645 0.11282 0.11384 0.12457 Eigenvalues --- 0.14412 0.14926 0.15998 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 0.17318 Eigenvalues --- 0.17534 0.18741 0.18862 0.19900 0.20428 Eigenvalues --- 0.20931 0.22000 0.22000 0.22971 0.22977 Eigenvalues --- 0.23608 0.23998 0.24000 0.24993 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25442 0.28338 0.29007 0.29196 0.30967 Eigenvalues --- 0.32099 0.32377 0.32377 0.33115 0.33353 Eigenvalues --- 0.33446 0.33568 0.33662 0.33801 0.33871 Eigenvalues --- 0.33885 0.33886 0.33938 0.34142 0.34375 Eigenvalues --- 0.34459 0.34572 0.34631 0.34813 0.34813 Eigenvalues --- 0.34813 0.35088 0.35167 0.35178 0.35184 Eigenvalues --- 0.35332 0.35366 0.35431 0.35535 0.36929 Eigenvalues --- 0.37737 0.38623 0.39323 0.40043 0.40924 Eigenvalues --- 0.40937 0.41538 0.41738 0.41751 0.41814 Eigenvalues --- 0.41896 0.41924 0.42056 0.42150 0.42720 Eigenvalues --- 0.44574 0.45224 0.45593 0.45804 0.46065 Eigenvalues --- 0.46267 0.46461 0.46532 0.47500 0.51977 RFO step: Lambda=-2.78837960D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04816407 RMS(Int)= 0.00071873 Iteration 2 RMS(Cart)= 0.00124335 RMS(Int)= 0.00008730 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00008728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69149 0.00011 0.00000 0.00028 0.00028 2.69176 R2 2.89181 0.00005 0.00000 0.00015 0.00015 2.89196 R3 2.88191 -0.00002 0.00000 -0.00006 -0.00006 2.88185 R4 2.08066 -0.00000 0.00000 -0.00001 -0.00001 2.08065 R5 2.68809 -0.00002 0.00000 -0.00003 -0.00003 2.68806 R6 2.68451 -0.00010 0.00000 -0.00023 -0.00023 2.68428 R7 2.83963 0.00003 0.00000 0.00010 0.00010 2.83972 R8 2.08849 0.00003 0.00000 0.00009 0.00009 2.08859 R9 2.69377 0.00006 0.00000 0.00011 0.00011 2.69388 R10 2.88240 -0.00003 0.00000 -0.00010 -0.00010 2.88229 R11 2.08276 -0.00001 0.00000 -0.00002 -0.00002 2.08273 R12 2.06562 -0.00001 0.00000 -0.00002 -0.00002 2.06560 R13 2.07435 0.00001 0.00000 0.00002 0.00002 2.07436 R14 2.69821 -0.00006 0.00000 -0.00013 -0.00013 2.69808 R15 2.67208 0.00003 0.00000 0.00006 0.00006 2.67213 R16 2.90346 -0.00000 0.00000 -0.00001 -0.00001 2.90346 R17 2.65774 0.00002 0.00000 0.00004 0.00004 2.65778 R18 2.07548 -0.00001 0.00000 -0.00003 -0.00003 2.07545 R19 2.91045 0.00005 0.00000 -0.00001 -0.00001 2.91044 R20 2.69428 -0.00005 0.00000 -0.00009 -0.00009 2.69419 R21 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R22 2.70045 0.00005 0.00000 0.00007 0.00007 2.70052 R23 2.06702 0.00001 0.00000 0.00001 0.00001 2.06703 R24 2.69790 0.00012 0.00000 0.00036 0.00036 2.69826 R25 2.68947 0.00022 0.00000 0.00059 0.00059 2.69007 R26 2.86076 -0.00036 0.00000 -0.00107 -0.00107 2.85969 R27 2.08436 0.00006 0.00000 0.00017 0.00017 2.08453 R28 2.64659 0.00128 0.00000 0.00261 0.00259 2.64918 R29 2.64001 -0.00078 0.00000 -0.00139 -0.00140 2.63860 R30 2.63366 -0.00225 0.00000 -0.00478 -0.00478 2.62888 R31 2.05377 -0.00063 0.00000 -0.00166 -0.00166 2.05210 R32 2.64117 -0.00653 0.00000 -0.01358 -0.01356 2.62761 R33 2.05387 -0.00065 0.00000 -0.00170 -0.00170 2.05217 R34 2.63594 -0.00046 0.00000 -0.00091 -0.00088 2.63505 R35 2.83459 -0.07126 0.00000 -0.20264 -0.20264 2.63195 R36 2.64019 -0.00068 0.00000 -0.00116 -0.00115 2.63904 R37 2.05405 -0.00189 0.00000 -0.00497 -0.00497 2.04908 R38 2.04981 -0.00020 0.00000 -0.00053 -0.00053 2.04928 R39 2.83459 -0.04452 0.00000 -0.12660 -0.12660 2.70798 R40 2.05980 -0.00020 0.00000 -0.00052 -0.00052 2.05928 R41 2.05980 0.00385 0.00000 0.01024 0.01024 2.07004 R42 2.05980 0.00382 0.00000 0.01016 0.01016 2.06996 R43 2.68852 0.00001 0.00000 0.00003 0.00003 2.68854 R44 2.07091 0.00000 0.00000 0.00000 0.00000 2.07092 R45 2.07905 -0.00001 0.00000 -0.00002 -0.00002 2.07902 R46 2.06375 0.00000 0.00000 0.00001 0.00001 2.06376 R47 2.63047 -0.00001 0.00000 -0.00001 -0.00001 2.63046 R48 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R49 2.64297 0.00002 0.00000 0.00004 0.00004 2.64301 R50 2.05532 0.00001 0.00000 0.00003 0.00003 2.05535 R51 2.64271 0.00000 0.00000 0.00001 0.00001 2.64272 R52 2.04816 0.00001 0.00000 0.00003 0.00003 2.04818 R53 2.65522 -0.00001 0.00000 -0.00003 -0.00003 2.65519 R54 2.57922 -0.00002 0.00000 -0.00004 -0.00004 2.57917 R55 2.61911 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R56 2.05139 -0.00000 0.00000 -0.00001 -0.00001 2.05138 R57 2.05084 -0.00001 0.00000 -0.00002 -0.00002 2.05082 R58 2.68017 -0.00002 0.00000 -0.00005 -0.00005 2.68012 R59 2.07522 0.00001 0.00000 0.00003 0.00003 2.07525 R60 2.07525 0.00000 0.00000 0.00000 0.00000 2.07525 R61 2.06279 -0.00001 0.00000 -0.00002 -0.00002 2.06277 A1 1.91399 -0.00003 0.00000 -0.00000 -0.00000 1.91399 A2 1.92157 0.00002 0.00000 0.00012 0.00012 1.92168 A3 1.92055 0.00001 0.00000 -0.00001 -0.00001 1.92054 A4 1.92320 0.00002 0.00000 0.00010 0.00009 1.92329 A5 1.88529 -0.00000 0.00000 -0.00007 -0.00007 1.88522 A6 1.89886 -0.00002 0.00000 -0.00013 -0.00013 1.89873 A7 1.94198 -0.00001 0.00000 0.00004 0.00004 1.94203 A8 1.93891 0.00003 0.00000 0.00019 0.00019 1.93910 A9 1.89889 0.00004 0.00000 0.00020 0.00020 1.89909 A10 1.89265 -0.00001 0.00000 0.00003 0.00003 1.89268 A11 1.89716 -0.00007 0.00000 -0.00033 -0.00033 1.89682 A12 1.89645 -0.00001 0.00000 -0.00018 -0.00018 1.89628 A13 1.94018 0.00002 0.00000 0.00010 0.00010 1.94028 A14 1.96522 0.00001 0.00000 0.00000 0.00000 1.96522 A15 1.90071 0.00001 0.00000 -0.00003 -0.00003 1.90069 A16 1.93628 -0.00000 0.00000 0.00004 0.00004 1.93632 A17 1.86653 -0.00001 0.00000 -0.00006 -0.00006 1.86647 A18 1.91036 -0.00000 0.00000 0.00004 0.00004 1.91040 A19 1.95478 0.00000 0.00000 0.00001 0.00001 1.95480 A20 1.89520 -0.00000 0.00000 -0.00001 -0.00001 1.89519 A21 1.89130 0.00000 0.00000 0.00003 0.00003 1.89133 A22 1.91419 -0.00000 0.00000 -0.00003 -0.00003 1.91416 A23 1.90860 -0.00001 0.00000 -0.00010 -0.00010 1.90850 A24 1.90689 0.00000 0.00000 0.00002 0.00002 1.90691 A25 1.91118 0.00000 0.00000 0.00001 0.00001 1.91119 A26 1.93122 0.00000 0.00000 0.00007 0.00007 1.93129 A27 1.97080 0.00003 0.00000 0.00014 0.00014 1.97093 A28 1.98633 -0.00002 0.00000 -0.00002 -0.00002 1.98631 A29 1.96169 -0.00001 0.00000 -0.00005 -0.00005 1.96164 A30 1.82410 0.00000 0.00000 -0.00004 -0.00004 1.82406 A31 1.84355 0.00003 0.00000 0.00014 0.00014 1.84369 A32 1.91246 -0.00001 0.00000 -0.00008 -0.00008 1.91238 A33 1.93740 0.00000 0.00000 0.00005 0.00005 1.93746 A34 2.04033 0.00000 0.00000 -0.00004 -0.00004 2.04030 A35 1.90993 0.00000 0.00000 0.00013 0.00013 1.91007 A36 1.88600 -0.00001 0.00000 -0.00009 -0.00009 1.88591 A37 1.76867 -0.00003 0.00000 -0.00032 -0.00032 1.76835 A38 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92589 A39 1.93022 0.00004 0.00000 0.00035 0.00035 1.93057 A40 1.93624 -0.00002 0.00000 -0.00005 -0.00005 1.93618 A41 1.96122 -0.00001 0.00000 -0.00006 -0.00006 1.96116 A42 1.91479 0.00002 0.00000 0.00002 0.00002 1.91481 A43 1.78572 0.00005 0.00000 0.00022 0.00022 1.78594 A44 1.97364 -0.00002 0.00000 0.00000 0.00000 1.97364 A45 1.88951 -0.00003 0.00000 -0.00012 -0.00012 1.88939 A46 1.89046 -0.00001 0.00000 0.00001 0.00001 1.89047 A47 1.86887 -0.00009 0.00000 -0.00048 -0.00048 1.86840 A48 1.97233 -0.00030 0.00000 -0.00155 -0.00155 1.97078 A49 1.86904 -0.00000 0.00000 -0.00040 -0.00040 1.86865 A50 1.91822 0.00031 0.00000 0.00144 0.00144 1.91965 A51 1.90409 -0.00021 0.00000 -0.00138 -0.00138 1.90272 A52 1.92898 0.00027 0.00000 0.00220 0.00220 1.93118 A53 1.84424 0.00006 0.00000 0.00029 0.00029 1.84453 A54 2.08095 0.00102 0.00000 0.00335 0.00337 2.08432 A55 2.11444 0.00067 0.00000 0.00209 0.00211 2.11655 A56 2.08755 -0.00170 0.00000 -0.00545 -0.00549 2.08207 A57 2.09865 0.00279 0.00000 0.01113 0.01110 2.10974 A58 2.08823 0.00001 0.00000 0.00192 0.00194 2.09016 A59 2.09622 -0.00280 0.00000 -0.01305 -0.01304 2.08318 A60 2.09583 -0.00461 0.00000 -0.01907 -0.01906 2.07677 A61 2.09115 0.00438 0.00000 0.02061 0.02060 2.11175 A62 2.09621 0.00022 0.00000 -0.00153 -0.00154 2.09467 A63 2.09007 0.00690 0.00000 0.02487 0.02490 2.11498 A64 2.09561 -0.02096 0.00000 -0.07543 -0.07545 2.02016 A65 2.09750 0.01406 0.00000 0.05056 0.05054 2.14804 A66 2.09912 -0.00416 0.00000 -0.01588 -0.01585 2.08326 A67 2.09579 0.00302 0.00000 0.01292 0.01290 2.10870 A68 2.08827 0.00115 0.00000 0.00296 0.00295 2.09122 A69 2.09512 0.00078 0.00000 0.00441 0.00440 2.09952 A70 2.07938 0.00030 0.00000 0.00145 0.00146 2.08084 A71 2.10869 -0.00108 0.00000 -0.00586 -0.00586 2.10283 A72 2.09440 -0.02595 0.00000 -0.09337 -0.09337 2.00102 A73 1.91063 -0.01773 0.00000 -0.10002 -0.10021 1.81043 A74 1.91063 0.00474 0.00000 0.02807 0.02746 1.93809 A75 1.91063 0.00474 0.00000 0.02809 0.02748 1.93812 A76 1.91063 0.00365 0.00000 0.01376 0.01356 1.92420 A77 1.91063 0.00367 0.00000 0.01388 0.01370 1.92433 A78 1.91063 0.00092 0.00000 0.01623 0.01527 1.92590 A79 1.98560 0.00001 0.00000 0.00003 0.00003 1.98563 A80 1.94909 0.00000 0.00000 0.00000 0.00000 1.94910 A81 1.93557 0.00000 0.00000 0.00001 0.00001 1.93558 A82 1.85984 -0.00000 0.00000 -0.00000 -0.00000 1.85984 A83 1.89875 -0.00000 0.00000 -0.00001 -0.00001 1.89873 A84 1.91326 0.00000 0.00000 0.00002 0.00002 1.91328 A85 1.90677 -0.00000 0.00000 -0.00001 -0.00001 1.90675 A86 2.11125 0.00004 0.00000 0.00015 0.00015 2.11140 A87 2.09819 -0.00002 0.00000 -0.00008 -0.00008 2.09811 A88 2.07375 -0.00002 0.00000 -0.00007 -0.00007 2.07367 A89 2.11693 0.00001 0.00000 0.00005 0.00005 2.11698 A90 2.08955 -0.00002 0.00000 -0.00009 -0.00009 2.08945 A91 2.07671 0.00001 0.00000 0.00004 0.00004 2.07675 A92 2.08308 -0.00001 0.00000 -0.00003 -0.00003 2.08305 A93 2.08531 0.00002 0.00000 0.00012 0.00012 2.08543 A94 2.11480 -0.00002 0.00000 -0.00010 -0.00010 2.11470 A95 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A96 2.17649 -0.00001 0.00000 -0.00004 -0.00004 2.17645 A97 2.01689 0.00001 0.00000 0.00004 0.00004 2.01694 A98 2.09712 0.00000 0.00000 -0.00000 -0.00000 2.09712 A99 2.06693 0.00000 0.00000 0.00001 0.00001 2.06693 A100 2.11914 -0.00000 0.00000 -0.00000 -0.00000 2.11913 A101 2.10569 0.00001 0.00000 0.00005 0.00005 2.10575 A102 2.08169 -0.00001 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-2.70041 D66 1.55474 -0.00001 0.00000 -0.00019 -0.00019 1.55455 D67 1.46885 -0.00002 0.00000 -0.00026 -0.00026 1.46859 D68 -0.62624 -0.00004 0.00000 -0.00028 -0.00028 -0.62653 D69 -2.65449 -0.00002 0.00000 -0.00027 -0.00027 -2.65476 D70 -2.76897 0.00001 0.00000 -0.00002 -0.00002 -2.76900 D71 1.41912 -0.00001 0.00000 -0.00005 -0.00005 1.41907 D72 -0.60913 0.00001 0.00000 -0.00003 -0.00003 -0.60916 D73 2.82909 0.00000 0.00000 0.00022 0.00022 2.82931 D74 0.66382 0.00001 0.00000 0.00038 0.00038 0.66419 D75 -1.37839 0.00001 0.00000 0.00040 0.00040 -1.37799 D76 -1.71520 0.00003 0.00000 0.00013 0.00013 -1.71508 D77 0.36239 0.00003 0.00000 0.00016 0.00016 0.36255 D78 2.45054 0.00003 0.00000 0.00022 0.00022 2.45076 D79 0.03674 -0.00004 0.00000 0.00006 0.00006 0.03680 D80 2.15135 0.00010 0.00000 0.00057 0.00057 2.15193 D81 -2.00363 0.00025 0.00000 0.00209 0.00209 -2.00154 D82 -0.46094 0.00001 0.00000 -0.00032 -0.00032 -0.46127 D83 -2.60943 0.00025 0.00000 0.00101 0.00101 -2.60842 D84 1.55620 -0.00015 0.00000 -0.00174 -0.00174 1.55446 D85 -3.03966 0.00001 0.00000 0.00003 0.00003 -3.03962 D86 0.12587 0.00004 0.00000 0.00025 0.00025 0.12612 D87 -0.95323 -0.00008 0.00000 -0.00059 -0.00059 -0.95382 D88 2.21230 -0.00006 0.00000 -0.00038 -0.00038 2.21192 D89 1.14935 0.00003 0.00000 0.00004 0.00004 1.14939 D90 -1.96830 0.00005 0.00000 0.00025 0.00025 -1.96805 D91 -3.12771 -0.00001 0.00000 0.00011 0.00011 -3.12761 D92 0.02800 0.00003 0.00000 0.00060 0.00060 0.02860 D93 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D94 -3.13716 0.00003 0.00000 0.00049 0.00049 -3.13666 D95 3.12323 -0.00001 0.00000 -0.00030 -0.00030 3.12293 D96 -0.01965 -0.00001 0.00000 -0.00024 -0.00024 -0.01989 D97 0.00567 -0.00002 0.00000 -0.00020 -0.00020 0.00546 D98 -3.13721 -0.00002 0.00000 -0.00015 -0.00015 -3.13736 D99 0.00814 0.00000 0.00000 0.00010 0.00010 0.00823 D100 -3.13336 0.00001 0.00000 0.00020 0.00019 -3.13317 D101 3.13554 -0.00001 0.00000 -0.00028 -0.00028 3.13527 D102 -0.00596 -0.00000 0.00000 -0.00018 -0.00018 -0.00614 D103 -0.00253 0.00000 0.00000 -0.00007 -0.00007 -0.00260 D104 3.13710 0.00002 0.00000 0.00011 0.00011 3.13721 D105 3.13897 -0.00001 0.00000 -0.00016 -0.00016 3.13881 D106 -0.00458 0.00001 0.00000 0.00002 0.00001 -0.00457 D107 -0.00148 -0.00000 0.00000 -0.00002 -0.00002 -0.00150 D108 3.13931 -0.00001 0.00000 -0.00016 -0.00016 3.13916 D109 -3.14110 0.00002 0.00000 -0.00006 -0.00007 -3.14117 D110 -0.00032 0.00000 0.00000 -0.00020 -0.00020 -0.00052 D111 -3.13962 0.00001 0.00000 0.00049 0.00050 -3.13913 D112 -0.00000 0.00002 0.00000 0.00065 0.00064 0.00064 D113 -0.00012 0.00001 0.00000 0.00014 0.00014 0.00003 D114 -3.14040 -0.00000 0.00000 0.00008 0.00008 -3.14032 D115 -3.14091 0.00002 0.00000 0.00028 0.00027 -3.14063 D116 0.00199 0.00001 0.00000 0.00021 0.00021 0.00221 D117 3.14159 0.00000 0.00000 -0.00011 -0.00011 3.14148 D118 -1.04720 -0.00348 0.00000 -0.02733 -0.02791 -1.07511 D119 1.04720 0.00346 0.00000 0.02694 0.02752 1.07472 D120 -1.08476 0.00000 0.00000 0.00009 0.00009 -1.08467 D121 1.03615 0.00000 0.00000 0.00008 0.00008 1.03623 D122 3.10957 0.00000 0.00000 0.00007 0.00007 3.10964 D123 -3.14126 -0.00002 0.00000 -0.00051 -0.00051 3.14142 D124 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D125 0.00029 -0.00001 0.00000 -0.00012 -0.00012 0.00017 D126 -3.14154 0.00002 0.00000 0.00035 0.00035 -3.14118 D127 3.14132 0.00002 0.00000 0.00043 0.00043 -3.14144 D128 -0.00019 0.00001 0.00000 0.00029 0.00029 0.00010 D129 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D130 3.14144 -0.00000 0.00000 -0.00009 -0.00009 3.14135 D131 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D132 3.14143 0.00002 0.00000 0.00033 0.00033 -3.14143 D133 -3.14147 -0.00002 0.00000 -0.00041 -0.00041 3.14130 D134 0.00007 -0.00001 0.00000 -0.00014 -0.00014 -0.00007 D135 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D136 3.14151 0.00001 0.00000 0.00024 0.00024 -3.14144 D137 3.14152 -0.00001 0.00000 -0.00020 -0.00020 3.14132 D138 -0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00007 D139 0.00019 -0.00001 0.00000 -0.00015 -0.00015 0.00004 D140 3.14144 0.00000 0.00000 0.00005 0.00005 3.14149 D141 -3.14145 -0.00001 0.00000 -0.00030 -0.00030 3.14144 D142 -0.00020 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D143 -0.00167 0.00001 0.00000 0.00023 0.00023 -0.00144 D144 3.13996 0.00002 0.00000 0.00039 0.00039 3.14035 D145 -0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D146 3.14150 0.00001 0.00000 0.00023 0.00023 -3.14145 D147 -3.14124 -0.00001 0.00000 -0.00012 -0.00012 -3.14137 D148 0.00026 0.00000 0.00000 0.00002 0.00002 0.00029 D149 -1.06717 0.00000 0.00000 0.00002 0.00002 -1.06715 D150 1.06871 0.00000 0.00000 0.00002 0.00002 1.06873 D151 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14080 Item Value Threshold Converged? Maximum Force 0.071261 0.000450 NO RMS Force 0.005288 0.000300 NO Maximum Displacement 0.319110 0.001800 NO RMS Displacement 0.048262 0.001200 NO Predicted change in Energy=-1.520823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241828 -1.218534 -0.025908 2 8 0 1.057674 -0.738720 -0.357639 3 6 0 1.814137 -0.447457 0.811258 4 8 0 1.974877 -1.605405 1.618116 5 6 0 0.730234 -2.144677 2.056539 6 6 0 -0.121468 -2.477490 0.835798 7 1 0 0.366939 -3.274198 0.259887 8 8 0 -1.422036 -2.887007 1.259272 9 6 0 -2.241897 -3.311311 0.188158 10 6 0 -2.313466 -2.308001 -0.973266 11 6 0 -1.028197 -1.523371 -1.296476 12 8 0 -1.539856 -0.341604 -1.916018 13 6 0 -2.905587 -0.187420 -1.529008 14 8 0 -3.208233 -1.251447 -0.633090 15 6 0 -3.183026 1.143368 -0.864131 16 6 0 -4.450812 1.389769 -0.318897 17 6 0 -4.743954 2.608489 0.284485 18 6 0 -3.760769 3.590562 0.332270 19 6 0 -2.494546 3.371361 -0.209035 20 6 0 -2.209276 2.142512 -0.808053 21 1 0 -1.230215 1.952106 -1.233702 22 1 0 -1.732873 4.142163 -0.170538 23 8 0 -4.128405 4.785341 0.946392 24 6 0 -3.098948 5.781633 0.979829 25 1 0 -3.569604 6.622910 1.487994 26 1 0 -2.231303 5.431759 1.549671 27 1 0 -2.798075 6.070531 -0.033020 28 1 0 -5.722950 2.798529 0.714333 29 1 0 -5.212325 0.616412 -0.354282 30 1 0 -3.515355 -0.301140 -2.441178 31 1 0 -0.382693 -2.035384 -2.015935 32 1 0 -2.668456 -2.843689 -1.864706 33 8 0 -1.798070 -4.518595 -0.380658 34 6 0 -1.865008 -5.629049 0.506207 35 1 0 -1.220937 -5.487422 1.381461 36 1 0 -2.897018 -5.795944 0.848961 37 1 0 -1.528298 -6.500210 -0.059811 38 1 0 -3.238484 -3.429243 0.634391 39 1 0 0.191981 -1.425038 2.694586 40 1 0 0.959606 -3.033225 2.650399 41 6 0 3.172948 0.044293 0.398978 42 6 0 3.611088 1.317803 0.750843 43 6 0 4.874462 1.782195 0.370887 44 6 0 5.713959 0.950700 -0.377157 45 6 0 5.279841 -0.336365 -0.736617 46 6 0 4.024701 -0.780610 -0.351675 47 1 0 3.690703 -1.774998 -0.629886 48 1 0 5.948626 -0.963842 -1.317479 49 8 0 6.964521 1.291242 -0.804840 50 6 0 7.459395 2.578778 -0.474977 51 1 0 6.832440 3.373815 -0.900216 52 1 0 7.529463 2.718590 0.612008 53 1 0 8.458624 2.636305 -0.910590 54 1 0 5.185913 2.778979 0.660982 55 1 0 2.963083 1.969274 1.332776 56 1 0 1.272987 0.318476 1.396101 57 1 0 -0.787454 -0.459019 0.555210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1470387 0.0881511 0.0602815 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3136.5517722187 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.17D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002160 0.000328 -0.000261 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.81858003 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004906 -0.000011021 -0.000136329 2 8 0.000133675 -0.000020077 0.000186493 3 6 -0.000145733 0.000060237 -0.000134048 4 8 0.000048380 -0.000013537 0.000062890 5 6 -0.000040633 0.000022190 -0.000058620 6 6 0.000011244 -0.000030350 -0.000016690 7 1 0.000001274 0.000010702 0.000005655 8 8 0.000071244 0.000059403 0.000059466 9 6 -0.000119048 -0.000111967 0.000003687 10 6 0.000047344 -0.000280554 -0.000153317 11 6 -0.000155600 -0.000163253 -0.000009345 12 8 0.000117204 0.000302410 0.000348925 13 6 0.000200835 -0.001308790 -0.000338556 14 8 0.000103802 0.000572056 -0.000046821 15 6 -0.000753648 0.001734805 0.001561400 16 6 0.000697231 -0.001551962 -0.000672006 17 6 -0.004485334 0.008326111 -0.005431671 18 6 0.011694303 -0.022875002 0.002280849 19 6 -0.001587968 0.003338934 0.001885256 20 6 -0.000549234 0.000889719 -0.003063619 21 1 0.000067346 -0.000104709 0.000202576 22 1 -0.001128421 0.002131028 -0.000614646 23 8 -0.007333544 0.015421128 0.011125247 24 6 0.000650619 -0.002588279 -0.015153542 25 1 0.001202761 -0.002045757 0.003843984 26 1 0.000674491 -0.000901268 0.001565080 27 1 0.000437849 -0.001008906 0.001578947 28 1 0.000497234 -0.000842874 0.001397185 29 1 -0.000314614 0.000548956 -0.000299858 30 1 -0.000026340 0.000301776 -0.000070048 31 1 0.000011279 0.000040129 0.000022602 32 1 -0.000023775 0.000043036 0.000022848 33 8 0.000052467 0.000121665 -0.000017041 34 6 -0.000039015 -0.000053655 0.000028801 35 1 0.000012504 0.000001325 -0.000001251 36 1 0.000004981 0.000003128 -0.000008389 37 1 0.000000954 0.000011367 -0.000000735 38 1 0.000003417 0.000004192 0.000004711 39 1 0.000000931 -0.000007498 0.000007266 40 1 0.000014787 0.000004341 0.000007078 41 6 -0.000010385 -0.000033120 0.000010163 42 6 -0.000009465 0.000028629 0.000012552 43 6 -0.000005425 -0.000009932 -0.000001727 44 6 0.000008144 0.000009985 -0.000036928 45 6 0.000007920 -0.000006513 0.000008061 46 6 -0.000000357 -0.000002013 -0.000000778 47 1 -0.000002027 -0.000007681 -0.000004790 48 1 -0.000001547 0.000001711 0.000000078 49 8 -0.000001470 -0.000020537 0.000052364 50 6 -0.000007319 0.000028578 -0.000016921 51 1 -0.000000172 -0.000004647 0.000002023 52 1 0.000003233 -0.000003125 -0.000000369 53 1 -0.000000678 -0.000001877 0.000003990 54 1 0.000002532 0.000003119 0.000007084 55 1 0.000005854 0.000004642 -0.000007401 56 1 0.000002857 -0.000023877 0.000003367 57 1 -0.000042039 0.000007478 -0.000005181 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875002 RMS 0.002975260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022492539 RMS 0.001806949 Search for a local minimum. Step number 2 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.54D-02 DEPred=-1.52D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0236D-01 Trust test= 1.01D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00583 0.00636 0.00731 Eigenvalues --- 0.00766 0.01147 0.01391 0.01450 0.01470 Eigenvalues --- 0.01489 0.01556 0.01607 0.01652 0.01831 Eigenvalues --- 0.02063 0.02085 0.02106 0.02108 0.02118 Eigenvalues --- 0.02127 0.02127 0.02137 0.02138 0.02144 Eigenvalues --- 0.02145 0.02152 0.02152 0.02157 0.02163 Eigenvalues --- 0.02195 0.02280 0.02720 0.03456 0.03994 Eigenvalues --- 0.04143 0.04186 0.04782 0.05108 0.05374 Eigenvalues --- 0.05508 0.05892 0.06197 0.06393 0.06568 Eigenvalues --- 0.06570 0.06685 0.06905 0.07008 0.07201 Eigenvalues --- 0.07532 0.08714 0.09118 0.09622 0.09768 Eigenvalues --- 0.09869 0.09958 0.10030 0.10074 0.10518 Eigenvalues --- 0.10570 0.10645 0.11282 0.11384 0.12457 Eigenvalues --- 0.14413 0.14927 0.15715 0.15998 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 0.16632 0.17307 Eigenvalues --- 0.17532 0.18742 0.18862 0.19900 0.20424 Eigenvalues --- 0.20716 0.20931 0.22000 0.22106 0.22971 Eigenvalues --- 0.23074 0.23608 0.24000 0.24104 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25443 Eigenvalues --- 0.26441 0.28338 0.29007 0.29196 0.30964 Eigenvalues --- 0.32099 0.32316 0.33115 0.33353 0.33446 Eigenvalues --- 0.33568 0.33662 0.33801 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34142 0.34375 0.34459 Eigenvalues --- 0.34572 0.34631 0.34699 0.34804 0.34813 Eigenvalues --- 0.35064 0.35088 0.35176 0.35182 0.35332 Eigenvalues --- 0.35366 0.35430 0.35535 0.36324 0.36950 Eigenvalues --- 0.37739 0.38623 0.39324 0.40043 0.40925 Eigenvalues --- 0.40936 0.41538 0.41738 0.41751 0.41814 Eigenvalues --- 0.41896 0.41949 0.42056 0.42720 0.43473 Eigenvalues --- 0.44574 0.45224 0.45593 0.45904 0.46264 Eigenvalues --- 0.46461 0.46528 0.47500 0.47572 0.51977 RFO step: Lambda=-4.09355740D-03 EMin= 3.68972058D-03 Quartic linear search produced a step of 0.01014. Iteration 1 RMS(Cart)= 0.04434664 RMS(Int)= 0.00132005 Iteration 2 RMS(Cart)= 0.00218630 RMS(Int)= 0.00001952 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69176 0.00012 0.00000 0.00032 0.00033 2.69209 R2 2.89196 0.00002 0.00000 0.00007 0.00007 2.89203 R3 2.88185 -0.00001 -0.00000 -0.00007 -0.00007 2.88177 R4 2.08065 -0.00002 -0.00000 -0.00007 -0.00007 2.08057 R5 2.68806 -0.00013 -0.00000 -0.00032 -0.00032 2.68773 R6 2.68428 -0.00001 -0.00000 -0.00004 -0.00004 2.68423 R7 2.83972 0.00003 0.00000 0.00010 0.00010 2.83982 R8 2.08859 0.00002 0.00000 0.00007 0.00007 2.08866 R9 2.69388 0.00003 0.00000 0.00007 0.00007 2.69396 R10 2.88229 -0.00002 -0.00000 -0.00008 -0.00008 2.88222 R11 2.08273 0.00000 -0.00000 0.00001 0.00001 2.08274 R12 2.06560 0.00001 -0.00000 0.00002 0.00002 2.06562 R13 2.07436 0.00001 0.00000 0.00003 0.00003 2.07440 R14 2.69808 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D136 -3.14144 0.00000 0.00000 0.00011 0.00011 -3.14132 D137 3.14132 -0.00000 -0.00000 -0.00014 -0.00014 3.14117 D138 -0.00007 -0.00000 -0.00000 -0.00011 -0.00011 -0.00017 D139 0.00004 -0.00000 -0.00000 -0.00011 -0.00011 -0.00007 D140 3.14149 -0.00000 0.00000 -0.00003 -0.00003 3.14146 D141 3.14144 -0.00000 -0.00000 -0.00015 -0.00015 3.14129 D142 -0.00029 -0.00000 -0.00000 -0.00006 -0.00006 -0.00036 D143 -0.00144 0.00001 0.00000 0.00032 0.00032 -0.00112 D144 3.14035 0.00001 0.00000 0.00035 0.00036 3.14071 D145 0.00008 0.00000 0.00000 0.00007 0.00007 0.00015 D146 -3.14145 0.00000 0.00000 0.00006 0.00007 -3.14139 D147 -3.14137 -0.00000 -0.00000 -0.00002 -0.00002 -3.14138 D148 0.00029 -0.00000 0.00000 -0.00002 -0.00002 0.00026 D149 -1.06715 -0.00000 0.00000 -0.00003 -0.00003 -1.06718 D150 1.06873 -0.00000 0.00000 -0.00004 -0.00004 1.06869 D151 -3.14080 -0.00000 0.00000 -0.00003 -0.00003 -3.14083 Item Value Threshold Converged? Maximum Force 0.022493 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.389550 0.001800 NO RMS Displacement 0.044572 0.001200 NO Predicted change in Energy=-2.094078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222100 -1.224426 -0.025065 2 8 0 1.072619 -0.731293 -0.356704 3 6 0 1.824750 -0.429249 0.812043 4 8 0 1.997252 -1.583257 1.622071 5 6 0 0.758027 -2.134849 2.060645 6 6 0 -0.088832 -2.479844 0.839967 7 1 0 0.408760 -3.272649 0.266507 8 8 0 -1.385164 -2.902416 1.263378 9 6 0 -2.199654 -3.337840 0.192539 10 6 0 -2.281110 -2.338085 -0.971247 11 6 0 -1.003870 -1.540916 -1.295577 12 8 0 -1.527174 -0.366340 -1.918536 13 6 0 -2.895392 -0.225380 -1.533326 14 8 0 -3.186757 -1.290296 -0.633944 15 6 0 -3.186663 1.104630 -0.875015 16 6 0 -4.456759 1.346876 -0.335735 17 6 0 -4.757277 2.566221 0.259499 18 6 0 -3.786888 3.573669 0.315312 19 6 0 -2.515261 3.348767 -0.225520 20 6 0 -2.226759 2.114163 -0.816596 21 1 0 -1.244233 1.930141 -1.237349 22 1 0 -1.747860 4.110167 -0.198223 23 8 0 -4.209848 4.718005 0.918237 24 6 0 -3.311976 5.808517 1.028608 25 1 0 -3.877357 6.591185 1.538257 26 1 0 -2.430303 5.548329 1.627683 27 1 0 -2.993598 6.172498 0.043737 28 1 0 -5.736318 2.757036 0.685952 29 1 0 -5.213748 0.568047 -0.370453 30 1 0 -3.502392 -0.351639 -2.445741 31 1 0 -0.352176 -2.048126 -2.012929 32 1 0 -2.629673 -2.879785 -1.861647 33 8 0 -1.742469 -4.541941 -0.372629 34 6 0 -1.798615 -5.650575 0.517163 35 1 0 -1.157146 -5.499699 1.392803 36 1 0 -2.829190 -5.827550 0.859211 37 1 0 -1.451963 -6.519682 -0.046033 38 1 0 -3.195245 -3.465287 0.638353 39 1 0 0.211461 -1.419382 2.696318 40 1 0 0.996450 -3.019311 2.657058 41 6 0 3.178747 0.075697 0.399689 42 6 0 3.604018 1.353983 0.749955 43 6 0 4.863077 1.830281 0.370358 44 6 0 5.711389 1.005998 -0.375724 45 6 0 5.290258 -0.285786 -0.733660 46 6 0 4.039248 -0.741830 -0.349045 47 1 0 3.715287 -1.739872 -0.626016 48 1 0 5.965676 -0.907512 -1.313035 49 8 0 6.958973 1.358201 -0.802780 50 6 0 7.441032 2.650833 -0.474007 51 1 0 6.806766 3.439273 -0.900702 52 1 0 7.508800 2.792585 0.612878 53 1 0 8.440036 2.717572 -0.908835 54 1 0 5.164547 2.830453 0.659351 55 1 0 2.949201 1.999747 1.330634 56 1 0 1.275072 0.332454 1.394525 57 1 0 -0.776662 -0.469416 0.553384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1464718 0.0878192 0.0600584 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3134.3878751943 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.000564 0.000648 -0.006035 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.81998387 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025714 -0.000002906 -0.000092140 2 8 0.000107351 0.000022440 0.000097375 3 6 -0.000144205 -0.000033144 -0.000083978 4 8 0.000056551 0.000027474 0.000023081 5 6 -0.000025859 -0.000000046 -0.000026908 6 6 0.000005296 -0.000033470 0.000013307 7 1 -0.000001350 0.000006865 0.000005767 8 8 0.000045319 0.000043694 0.000021598 9 6 -0.000040679 -0.000075222 -0.000013998 10 6 0.000081382 -0.000201647 -0.000083240 11 6 -0.000185550 -0.000154929 0.000019488 12 8 0.000081027 0.000248339 0.000290324 13 6 0.000101426 -0.000780542 0.000023909 14 8 0.000177188 0.000290974 -0.000071337 15 6 -0.000397081 0.000914466 0.001669790 16 6 0.000962591 -0.002198765 -0.001957563 17 6 -0.003784387 0.007318313 -0.001486427 18 6 -0.000324068 0.000585054 -0.000934828 19 6 0.000145108 -0.000457694 -0.002109518 20 6 -0.000099717 0.000283936 -0.001000246 21 1 0.000120698 -0.000227633 0.000355530 22 1 0.000974760 -0.001819169 0.001561003 23 8 0.001606442 -0.002968895 0.002278815 24 6 0.000255026 -0.000675407 -0.001693674 25 1 0.000333282 -0.000517942 0.001646329 26 1 -0.000041457 0.000433637 0.000793915 27 1 -0.000263069 0.000324387 0.000798933 28 1 0.000313291 -0.000601663 0.000113784 29 1 -0.000063220 0.000091090 -0.000144978 30 1 0.000033924 0.000070599 -0.000079393 31 1 0.000008147 0.000034269 0.000003813 32 1 -0.000030848 0.000016964 0.000006696 33 8 0.000013444 0.000087492 -0.000017122 34 6 -0.000034218 -0.000054038 0.000033096 35 1 0.000007093 0.000002015 -0.000003365 36 1 0.000004885 0.000003831 -0.000010289 37 1 0.000001501 0.000008198 -0.000000926 38 1 -0.000002623 0.000003199 -0.000003226 39 1 -0.000001026 -0.000005171 0.000001149 40 1 0.000004462 0.000004430 0.000000242 41 6 -0.000005257 -0.000020901 0.000026259 42 6 0.000022128 0.000018795 0.000003041 43 6 -0.000003470 0.000007853 0.000007282 44 6 0.000011382 -0.000002093 -0.000058276 45 6 0.000006533 -0.000004382 0.000010197 46 6 -0.000005549 -0.000003344 -0.000001768 47 1 -0.000005932 -0.000004907 -0.000001988 48 1 -0.000002174 0.000002157 0.000000653 49 8 -0.000005683 -0.000012635 0.000065150 50 6 -0.000011681 0.000025044 -0.000025599 51 1 0.000002393 -0.000004381 0.000003286 52 1 0.000003848 -0.000005720 -0.000000668 53 1 -0.000000533 -0.000000747 0.000005374 54 1 -0.000002103 -0.000002488 -0.000002100 55 1 -0.000008579 -0.000002480 -0.000001374 56 1 -0.000000405 -0.000003531 0.000009913 57 1 -0.000021470 0.000000377 0.000015827 ------------------------------------------------------------------- Cartesian Forces: Max 0.007318313 RMS 0.000850799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008437397 RMS 0.000838190 Search for a local minimum. Step number 3 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-03 DEPred=-2.09D-03 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0068D-01 Trust test= 6.70D-01 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00583 0.00636 0.00731 Eigenvalues --- 0.00766 0.01147 0.01391 0.01450 0.01470 Eigenvalues --- 0.01485 0.01556 0.01607 0.01652 0.01822 Eigenvalues --- 0.02063 0.02085 0.02106 0.02108 0.02118 Eigenvalues --- 0.02127 0.02127 0.02137 0.02138 0.02144 Eigenvalues --- 0.02145 0.02152 0.02152 0.02157 0.02163 Eigenvalues --- 0.02195 0.02280 0.02720 0.03456 0.03995 Eigenvalues --- 0.04143 0.04186 0.04782 0.05108 0.05374 Eigenvalues --- 0.05508 0.05892 0.06196 0.06393 0.06558 Eigenvalues --- 0.06569 0.06683 0.06903 0.07009 0.07201 Eigenvalues --- 0.07530 0.08714 0.09120 0.09626 0.09669 Eigenvalues --- 0.09870 0.09960 0.10029 0.10074 0.10343 Eigenvalues --- 0.10569 0.10645 0.11282 0.11385 0.12458 Eigenvalues --- 0.14414 0.14928 0.15193 0.15998 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 0.16087 0.16397 0.17298 Eigenvalues --- 0.17530 0.18744 0.18862 0.19900 0.20424 Eigenvalues --- 0.20930 0.21559 0.22000 0.22812 0.22971 Eigenvalues --- 0.23256 0.23608 0.24000 0.24991 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25208 0.25443 Eigenvalues --- 0.28338 0.29007 0.29196 0.30697 0.31447 Eigenvalues --- 0.32100 0.32298 0.33115 0.33353 0.33446 Eigenvalues --- 0.33568 0.33662 0.33801 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34142 0.34375 0.34459 Eigenvalues --- 0.34572 0.34607 0.34631 0.34813 0.34846 Eigenvalues --- 0.34998 0.35088 0.35179 0.35233 0.35332 Eigenvalues --- 0.35366 0.35435 0.35535 0.36936 0.37533 Eigenvalues --- 0.37742 0.38624 0.39324 0.40042 0.40925 Eigenvalues --- 0.40936 0.41538 0.41738 0.41751 0.41814 Eigenvalues --- 0.41895 0.42056 0.42124 0.42720 0.43468 Eigenvalues --- 0.44574 0.45224 0.45593 0.45871 0.46279 Eigenvalues --- 0.46461 0.46751 0.47500 0.47741 0.51977 RFO step: Lambda=-3.74279289D-04 EMin= 3.68972341D-03 Quartic linear search produced a step of -0.23200. Iteration 1 RMS(Cart)= 0.01833654 RMS(Int)= 0.00019720 Iteration 2 RMS(Cart)= 0.00046390 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69209 0.00006 -0.00008 0.00018 0.00010 2.69219 R2 2.89203 0.00000 -0.00002 0.00002 0.00000 2.89203 R3 2.88177 0.00002 0.00002 0.00002 0.00004 2.88181 R4 2.08057 -0.00002 0.00002 -0.00005 -0.00004 2.08054 R5 2.68773 -0.00010 0.00008 -0.00026 -0.00019 2.68754 R6 2.68423 0.00004 0.00001 0.00006 0.00007 2.68431 R7 2.83982 0.00003 -0.00002 0.00009 0.00006 2.83988 R8 2.08866 -0.00000 -0.00002 0.00002 -0.00000 2.08866 R9 2.69396 0.00001 -0.00002 0.00004 0.00003 2.69398 R10 2.88222 -0.00002 0.00002 -0.00006 -0.00004 2.88218 R11 2.08274 0.00000 -0.00000 0.00001 0.00001 2.08274 R12 2.06562 0.00001 -0.00001 0.00002 0.00001 2.06564 R13 2.07440 0.00001 -0.00001 0.00003 0.00002 2.07441 R14 2.69796 -0.00001 0.00003 -0.00004 -0.00001 2.69795 R15 2.67226 0.00003 -0.00003 0.00009 0.00006 2.67232 R16 2.90339 -0.00002 0.00002 -0.00009 -0.00007 2.90332 R17 2.65793 0.00005 -0.00004 0.00012 0.00008 2.65801 R18 2.07543 0.00000 0.00000 -0.00000 0.00000 2.07543 R19 2.91043 0.00007 0.00000 0.00008 0.00008 2.91051 R20 2.69366 -0.00015 0.00012 -0.00044 -0.00032 2.69334 R21 2.07676 0.00003 -0.00002 0.00009 0.00007 2.07683 R22 2.70010 -0.00016 0.00010 -0.00039 -0.00029 2.69980 R23 2.06712 0.00002 -0.00002 0.00006 0.00004 2.06717 R24 2.69925 0.00026 -0.00023 0.00077 0.00054 2.69979 R25 2.69100 0.00018 -0.00022 0.00059 0.00037 2.69138 R26 2.85789 -0.00055 0.00042 -0.00172 -0.00130 2.85659 R27 2.08461 -0.00001 -0.00002 -0.00001 -0.00002 2.08458 R28 2.64741 0.00165 0.00041 0.00223 0.00264 2.65005 R29 2.63479 -0.00019 0.00089 -0.00130 -0.00041 2.63437 R30 2.62626 -0.00175 0.00061 -0.00320 -0.00259 2.62366 R31 2.05347 0.00018 -0.00032 0.00072 0.00041 2.05388 R32 2.64543 0.00446 -0.00413 0.01170 0.00756 2.65298 R33 2.04998 0.00026 0.00051 0.00001 0.00052 2.05050 R34 2.64569 -0.00220 -0.00247 -0.00082 -0.00330 2.64240 R35 2.57164 0.00354 0.01399 -0.00534 0.00865 2.58029 R36 2.64349 -0.00002 -0.00103 0.00095 -0.00008 2.64341 R37 2.04351 0.00234 0.00129 0.00349 0.00478 2.04829 R38 2.04951 0.00017 -0.00005 0.00041 0.00035 2.04986 R39 2.67753 0.00157 0.00707 -0.00299 0.00408 2.68161 R40 2.06315 0.00004 -0.00090 0.00105 0.00015 2.06330 R41 2.07348 0.00061 -0.00080 0.00204 0.00124 2.07472 R42 2.07338 0.00060 -0.00079 0.00202 0.00123 2.07461 R43 2.68843 -0.00005 0.00003 -0.00012 -0.00009 2.68834 R44 2.07095 0.00000 -0.00001 0.00002 0.00001 2.07096 R45 2.07904 0.00001 -0.00000 0.00003 0.00002 2.07907 R46 2.06379 0.00001 -0.00001 0.00002 0.00001 2.06380 R47 2.63043 -0.00001 0.00001 -0.00002 -0.00001 2.63041 R48 2.65196 0.00000 0.00000 0.00000 0.00000 2.65197 R49 2.64304 -0.00000 -0.00001 0.00000 -0.00000 2.64304 R50 2.05536 -0.00000 -0.00000 -0.00000 -0.00000 2.05536 R51 2.64272 -0.00001 -0.00000 -0.00001 -0.00001 2.64271 R52 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R53 2.65517 -0.00001 0.00001 -0.00002 -0.00001 2.65515 R54 2.57924 0.00005 -0.00002 0.00008 0.00007 2.57931 R55 2.61912 0.00001 -0.00000 0.00001 0.00001 2.61913 R56 2.05138 0.00000 -0.00000 0.00001 0.00001 2.05139 R57 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R58 2.68006 -0.00002 0.00001 -0.00005 -0.00004 2.68002 R59 2.07526 0.00000 -0.00000 0.00001 0.00000 2.07526 R60 2.07526 0.00001 -0.00000 0.00001 0.00001 2.07528 R61 2.06278 0.00000 -0.00000 0.00001 0.00001 2.06279 A1 1.91389 -0.00002 0.00002 -0.00014 -0.00012 1.91377 A2 1.92176 0.00001 -0.00002 0.00005 0.00004 1.92180 A3 1.92059 -0.00001 -0.00001 -0.00007 -0.00008 1.92050 A4 1.92337 0.00002 -0.00002 0.00013 0.00011 1.92348 A5 1.88539 0.00001 -0.00004 0.00018 0.00014 1.88553 A6 1.89845 -0.00002 0.00006 -0.00014 -0.00008 1.89838 A7 1.94209 0.00000 -0.00002 -0.00004 -0.00006 1.94204 A8 1.93939 0.00001 -0.00007 0.00011 0.00005 1.93943 A9 1.89900 0.00002 0.00002 0.00006 0.00009 1.89908 A10 1.89275 0.00000 -0.00002 0.00008 0.00007 1.89281 A11 1.89657 -0.00003 0.00006 -0.00016 -0.00010 1.89647 A12 1.89627 0.00000 0.00000 -0.00004 -0.00004 1.89623 A13 1.94028 -0.00001 0.00000 -0.00006 -0.00006 1.94022 A14 1.96516 -0.00001 0.00001 -0.00005 -0.00003 1.96513 A15 1.90071 0.00000 -0.00001 0.00004 0.00004 1.90075 A16 1.93623 0.00001 0.00002 -0.00004 -0.00001 1.93621 A17 1.86641 -0.00001 0.00001 -0.00003 -0.00001 1.86640 A18 1.91038 -0.00001 0.00000 -0.00004 -0.00004 1.91034 A19 1.95494 0.00001 -0.00003 0.00005 0.00002 1.95496 A20 1.89519 0.00000 -0.00000 0.00001 0.00001 1.89520 A21 1.89144 0.00001 -0.00003 0.00002 -0.00001 1.89143 A22 1.91415 -0.00000 0.00000 -0.00003 -0.00003 1.91412 A23 1.90854 0.00001 -0.00001 0.00014 0.00013 1.90868 A24 1.90687 0.00000 0.00001 -0.00001 0.00000 1.90687 A25 1.91107 -0.00002 0.00003 -0.00012 -0.00009 1.91098 A26 1.93131 0.00000 -0.00000 0.00000 -0.00000 1.93130 A27 1.97093 -0.00001 0.00000 0.00004 0.00004 1.97097 A28 1.98644 0.00000 -0.00003 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-1.06790 D119 1.07325 -0.00093 0.00034 -0.00631 -0.00595 1.06730 D120 -1.08448 0.00000 -0.00005 0.00015 0.00010 -1.08438 D121 1.03639 0.00000 -0.00004 0.00013 0.00009 1.03648 D122 3.10982 0.00000 -0.00004 0.00013 0.00009 3.10991 D123 3.14092 -0.00001 0.00012 -0.00039 -0.00028 3.14065 D124 -0.00008 -0.00001 0.00003 -0.00038 -0.00035 -0.00043 D125 0.00011 -0.00000 0.00001 -0.00004 -0.00003 0.00008 D126 -3.14089 -0.00000 -0.00007 -0.00003 -0.00010 -3.14099 D127 -3.14098 0.00001 -0.00011 0.00038 0.00028 -3.14070 D128 0.00056 0.00001 -0.00011 0.00040 0.00030 0.00085 D129 -0.00017 0.00000 -0.00000 0.00004 0.00004 -0.00013 D130 3.14137 0.00000 -0.00000 0.00006 0.00006 3.14143 D131 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 D132 -3.14120 -0.00000 -0.00005 0.00000 -0.00005 -3.14125 D133 3.14096 0.00000 0.00008 -0.00002 0.00006 3.14102 D134 -0.00020 0.00000 0.00003 -0.00000 0.00002 -0.00017 D135 0.00002 0.00000 -0.00002 0.00007 0.00005 0.00007 D136 -3.14132 0.00000 -0.00003 0.00006 0.00003 -3.14130 D137 3.14117 0.00000 0.00003 0.00005 0.00009 3.14126 D138 -0.00017 0.00000 0.00002 0.00004 0.00007 -0.00011 D139 -0.00007 -0.00000 0.00003 -0.00007 -0.00005 -0.00012 D140 3.14146 -0.00000 0.00001 -0.00005 -0.00004 3.14142 D141 3.14129 -0.00000 0.00003 -0.00006 -0.00003 3.14127 D142 -0.00036 -0.00000 0.00001 -0.00004 -0.00002 -0.00038 D143 -0.00112 0.00001 -0.00007 0.00024 0.00017 -0.00096 D144 3.14071 0.00001 -0.00008 0.00023 0.00015 3.14085 D145 0.00015 0.00000 -0.00002 0.00002 0.00000 0.00015 D146 -3.14139 -0.00000 -0.00002 -0.00000 -0.00002 -3.14141 D147 -3.14138 -0.00000 0.00000 -0.00001 -0.00000 -3.14139 D148 0.00026 -0.00000 0.00001 -0.00003 -0.00002 0.00024 D149 -1.06718 -0.00000 0.00001 -0.00008 -0.00007 -1.06725 D150 1.06869 -0.00000 0.00001 -0.00009 -0.00008 1.06861 D151 -3.14083 -0.00000 0.00001 -0.00009 -0.00008 -3.14091 Item Value Threshold Converged? Maximum Force 0.008437 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.192292 0.001800 NO RMS Displacement 0.018661 0.001200 NO Predicted change in Energy=-3.123178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231263 -1.223709 -0.025039 2 8 0 1.065273 -0.735691 -0.357381 3 6 0 1.819493 -0.437705 0.810940 4 8 0 1.988031 -1.593090 1.619908 5 6 0 0.746925 -2.140105 2.058937 6 6 0 -0.102321 -2.480502 0.838652 7 1 0 0.391631 -3.274714 0.263973 8 8 0 -1.399903 -2.898394 1.262865 9 6 0 -2.217315 -3.329148 0.192325 10 6 0 -2.295862 -2.327696 -0.970152 11 6 0 -1.015594 -1.535583 -1.295137 12 8 0 -1.534450 -0.358210 -1.916176 13 6 0 -2.902063 -0.212183 -1.529655 14 8 0 -3.196731 -1.276742 -0.630615 15 6 0 -3.187749 1.117747 -0.870317 16 6 0 -4.458548 1.365766 -0.331681 17 6 0 -4.750831 2.585444 0.263769 18 6 0 -3.773196 3.591252 0.323017 19 6 0 -2.504648 3.357656 -0.216843 20 6 0 -2.222926 2.122111 -0.809121 21 1 0 -1.240239 1.935114 -1.228665 22 1 0 -1.733942 4.119171 -0.185758 23 8 0 -4.162983 4.753824 0.923760 24 6 0 -3.221239 5.811632 1.012392 25 1 0 -3.735723 6.630068 1.519947 26 1 0 -2.340205 5.518410 1.598205 27 1 0 -2.897859 6.147271 0.018401 28 1 0 -5.728532 2.784211 0.690365 29 1 0 -5.220145 0.591219 -0.368092 30 1 0 -3.510446 -0.335794 -2.441495 31 1 0 -0.366740 -2.044897 -2.013606 32 1 0 -2.647633 -2.866972 -1.860808 33 8 0 -1.765702 -4.534519 -0.374719 34 6 0 -1.825751 -5.643910 0.513797 35 1 0 -1.182957 -5.496752 1.389105 36 1 0 -2.856779 -5.817010 0.856501 37 1 0 -1.483186 -6.513818 -0.050676 38 1 0 -3.212969 -3.453023 0.639009 39 1 0 0.203754 -1.423033 2.695716 40 1 0 0.982265 -3.026085 2.654334 41 6 0 3.175267 0.062104 0.398050 42 6 0 3.606359 1.337997 0.749895 43 6 0 4.867206 1.809366 0.370089 44 6 0 5.711385 0.982505 -0.377813 45 6 0 5.284364 -0.306878 -0.737398 46 6 0 4.031649 -0.758035 -0.352551 47 1 0 3.703114 -1.754224 -0.630804 48 1 0 5.956640 -0.930674 -1.318207 49 8 0 6.960228 1.329924 -0.805222 50 6 0 7.448160 2.619869 -0.474653 51 1 0 6.817099 3.411807 -0.899622 52 1 0 7.517252 2.759552 0.612422 53 1 0 8.447172 2.682948 -0.910022 54 1 0 5.173210 2.807804 0.660311 55 1 0 2.954748 1.985763 1.331946 56 1 0 1.273419 0.325723 1.394550 57 1 0 -0.782055 -0.466869 0.554585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1464616 0.0880035 0.0601262 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3134.8531432462 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000069 -0.000375 0.002694 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.82031999 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017287 0.000019435 -0.000062199 2 8 0.000069899 0.000011970 0.000054468 3 6 -0.000088883 -0.000019918 -0.000036290 4 8 0.000039531 0.000016362 0.000009642 5 6 -0.000007320 -0.000000099 -0.000007556 6 6 -0.000004796 -0.000022335 0.000006616 7 1 -0.000001724 0.000001121 0.000003296 8 8 0.000018285 0.000023221 0.000008032 9 6 -0.000020380 -0.000023226 -0.000002991 10 6 0.000039540 -0.000070003 -0.000067379 11 6 -0.000108668 -0.000074278 0.000007379 12 8 0.000036719 0.000086744 0.000107867 13 6 -0.000001038 -0.000386841 0.000006965 14 8 0.000130504 0.000154376 -0.000003997 15 6 -0.000124525 0.000347303 0.001097173 16 6 0.000550897 -0.001275048 -0.000503187 17 6 -0.000821684 0.001626335 0.000027097 18 6 0.000191642 -0.000463804 -0.000326755 19 6 -0.000178543 0.000348881 -0.000329591 20 6 -0.000117874 0.000371434 -0.000284341 21 1 0.000010012 -0.000048607 0.000097958 22 1 0.000026767 -0.000059718 0.000089099 23 8 0.000380592 -0.000674691 0.000482747 24 6 -0.000196525 0.000317603 -0.000729231 25 1 -0.000087875 0.000165188 -0.000013618 26 1 0.000097552 -0.000016832 0.000230241 27 1 -0.000030652 -0.000072168 0.000240336 28 1 0.000159719 -0.000319611 -0.000111040 29 1 0.000026275 -0.000062258 0.000031525 30 1 0.000017466 0.000063510 -0.000046782 31 1 0.000006891 0.000022352 -0.000009921 32 1 -0.000018064 0.000007046 0.000006902 33 8 0.000009077 0.000033837 -0.000005713 34 6 -0.000016331 -0.000024144 0.000015587 35 1 0.000004380 0.000001742 -0.000001821 36 1 0.000002381 0.000003685 -0.000005075 37 1 0.000003369 0.000004067 -0.000000808 38 1 -0.000000251 0.000002400 -0.000000503 39 1 0.000001098 -0.000002040 0.000001040 40 1 -0.000000324 -0.000000194 -0.000001216 41 6 -0.000007416 -0.000012312 0.000014606 42 6 0.000017212 0.000013209 0.000000917 43 6 -0.000002566 0.000000415 0.000004500 44 6 0.000009218 0.000000995 -0.000028059 45 6 0.000002556 -0.000000878 0.000006875 46 6 -0.000005942 -0.000002889 -0.000001427 47 1 -0.000004635 -0.000002760 -0.000000976 48 1 -0.000000742 0.000000213 -0.000000671 49 8 -0.000007387 -0.000009352 0.000026037 50 6 -0.000002952 0.000015355 -0.000010247 51 1 -0.000000752 -0.000002873 0.000002626 52 1 0.000001096 -0.000003423 -0.000000132 53 1 -0.000000015 -0.000001500 0.000002054 54 1 -0.000000894 -0.000000711 -0.000000701 55 1 -0.000002192 -0.000001609 -0.000000463 56 1 -0.000001119 -0.000006532 0.000004940 57 1 -0.000007899 0.000001850 0.000006170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626335 RMS 0.000239546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951714 RMS 0.000108193 Search for a local minimum. Step number 4 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.36D-04 DEPred=-3.12D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 8.4853D-01 1.3541D-01 Trust test= 1.08D+00 RLast= 4.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.00582 0.00636 0.00731 Eigenvalues --- 0.00766 0.01147 0.01391 0.01450 0.01470 Eigenvalues --- 0.01485 0.01556 0.01607 0.01651 0.01821 Eigenvalues --- 0.02063 0.02085 0.02106 0.02108 0.02118 Eigenvalues --- 0.02127 0.02127 0.02137 0.02138 0.02144 Eigenvalues --- 0.02145 0.02152 0.02152 0.02157 0.02163 Eigenvalues --- 0.02195 0.02280 0.02720 0.03456 0.03996 Eigenvalues --- 0.04143 0.04186 0.04782 0.05108 0.05374 Eigenvalues --- 0.05508 0.05891 0.06196 0.06393 0.06557 Eigenvalues --- 0.06569 0.06683 0.06902 0.07009 0.07200 Eigenvalues --- 0.07529 0.08714 0.09120 0.09627 0.09803 Eigenvalues --- 0.09870 0.09960 0.10029 0.10074 0.10248 Eigenvalues --- 0.10569 0.10644 0.11282 0.11385 0.12458 Eigenvalues --- 0.14414 0.14928 0.15115 0.15998 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 0.16070 0.16771 0.17297 Eigenvalues --- 0.17530 0.18743 0.18862 0.19900 0.20425 Eigenvalues --- 0.20931 0.21876 0.22000 0.22484 0.22971 Eigenvalues --- 0.23288 0.23609 0.24000 0.24986 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25355 0.25446 Eigenvalues --- 0.28338 0.29007 0.29196 0.30427 0.30947 Eigenvalues --- 0.32099 0.32547 0.33115 0.33353 0.33446 Eigenvalues --- 0.33568 0.33662 0.33801 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34142 0.34375 0.34459 Eigenvalues --- 0.34572 0.34631 0.34738 0.34771 0.34813 Eigenvalues --- 0.35088 0.35109 0.35170 0.35332 0.35366 Eigenvalues --- 0.35423 0.35488 0.35535 0.36736 0.37084 Eigenvalues --- 0.37737 0.38624 0.39325 0.40042 0.40924 Eigenvalues --- 0.40935 0.41539 0.41737 0.41751 0.41814 Eigenvalues --- 0.41895 0.42056 0.42149 0.42720 0.43439 Eigenvalues --- 0.44572 0.44817 0.45224 0.45593 0.46200 Eigenvalues --- 0.46461 0.46826 0.47500 0.48117 0.51976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.52693286D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11706 -0.11706 Iteration 1 RMS(Cart)= 0.00478027 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69219 0.00004 0.00001 0.00009 0.00010 2.69229 R2 2.89203 -0.00001 0.00000 -0.00005 -0.00005 2.89198 R3 2.88181 0.00002 0.00000 0.00004 0.00005 2.88186 R4 2.08054 -0.00001 -0.00000 -0.00002 -0.00002 2.08051 R5 2.68754 -0.00006 -0.00002 -0.00014 -0.00016 2.68738 R6 2.68431 0.00002 0.00001 0.00007 0.00008 2.68438 R7 2.83988 0.00001 0.00001 0.00004 0.00005 2.83993 R8 2.08866 0.00000 -0.00000 0.00001 0.00001 2.08867 R9 2.69398 0.00001 0.00000 0.00002 0.00002 2.69400 R10 2.88218 -0.00000 -0.00000 0.00000 -0.00000 2.88218 R11 2.08274 0.00000 0.00000 0.00000 0.00000 2.08275 R12 2.06564 0.00000 0.00000 -0.00000 0.00000 2.06564 R13 2.07441 0.00000 0.00000 0.00001 0.00001 2.07442 R14 2.69795 -0.00001 -0.00000 -0.00000 -0.00001 2.69795 R15 2.67232 0.00001 0.00001 0.00002 0.00003 2.67235 R16 2.90332 -0.00001 -0.00001 -0.00001 -0.00002 2.90330 R17 2.65801 0.00002 0.00001 0.00004 0.00004 2.65806 R18 2.07543 -0.00000 0.00000 -0.00000 -0.00000 2.07543 R19 2.91051 0.00003 0.00001 0.00004 0.00005 2.91056 R20 2.69334 -0.00006 -0.00004 -0.00018 -0.00022 2.69313 R21 2.07683 0.00002 0.00001 0.00005 0.00006 2.07689 R22 2.69980 -0.00005 -0.00003 -0.00009 -0.00013 2.69967 R23 2.06717 0.00001 0.00000 0.00001 0.00002 2.06718 R24 2.69979 0.00009 0.00006 0.00023 0.00029 2.70008 R25 2.69138 0.00013 0.00004 0.00032 0.00036 2.69174 R26 2.85659 -0.00021 -0.00015 -0.00060 -0.00075 2.85583 R27 2.08458 -0.00001 -0.00000 -0.00002 -0.00002 2.08456 R28 2.65005 0.00081 0.00031 0.00161 0.00192 2.65196 R29 2.63437 -0.00057 -0.00005 -0.00128 -0.00133 2.63304 R30 2.62366 -0.00095 -0.00030 -0.00194 -0.00225 2.62142 R31 2.05388 -0.00006 0.00005 -0.00021 -0.00016 2.05372 R32 2.65298 0.00018 0.00088 -0.00023 0.00065 2.65363 R33 2.05050 0.00028 0.00006 0.00079 0.00085 2.05134 R34 2.64240 0.00019 -0.00039 0.00086 0.00048 2.64287 R35 2.58029 0.00031 0.00101 -0.00039 0.00063 2.58091 R36 2.64341 -0.00002 -0.00001 0.00002 0.00001 2.64342 R37 2.04829 0.00011 0.00056 -0.00021 0.00035 2.04864 R38 2.04986 0.00006 0.00004 0.00014 0.00018 2.05004 R39 2.68161 -0.00047 0.00048 -0.00222 -0.00174 2.67987 R40 2.06330 -0.00018 0.00002 -0.00052 -0.00050 2.06280 R41 2.07472 0.00017 0.00015 0.00043 0.00058 2.07530 R42 2.07461 0.00018 0.00014 0.00044 0.00059 2.07520 R43 2.68834 -0.00002 -0.00001 -0.00004 -0.00005 2.68829 R44 2.07096 0.00000 0.00000 0.00001 0.00001 2.07096 R45 2.07907 0.00000 0.00000 0.00001 0.00001 2.07908 R46 2.06380 0.00000 0.00000 0.00000 0.00001 2.06381 R47 2.63041 -0.00000 -0.00000 -0.00000 -0.00001 2.63041 R48 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R49 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R50 2.05536 0.00000 -0.00000 0.00000 0.00000 2.05536 R51 2.64271 -0.00000 -0.00000 -0.00000 -0.00001 2.64270 R52 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R53 2.65515 -0.00000 -0.00000 -0.00001 -0.00001 2.65514 R54 2.57931 0.00002 0.00001 0.00004 0.00004 2.57936 R55 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R56 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R57 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R58 2.68002 -0.00001 -0.00000 -0.00002 -0.00003 2.68000 R59 2.07526 0.00000 0.00000 0.00001 0.00001 2.07527 R60 2.07528 0.00000 0.00000 0.00000 0.00001 2.07528 R61 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 A1 1.91377 -0.00001 -0.00001 -0.00006 -0.00007 1.91369 A2 1.92180 0.00000 0.00000 -0.00002 -0.00002 1.92177 A3 1.92050 -0.00000 -0.00001 -0.00003 -0.00004 1.92046 A4 1.92348 0.00001 0.00001 0.00008 0.00009 1.92357 A5 1.88553 0.00001 0.00002 0.00006 0.00008 1.88561 A6 1.89838 -0.00001 -0.00001 -0.00002 -0.00003 1.89834 A7 1.94204 0.00001 -0.00001 0.00010 0.00009 1.94213 A8 1.93943 0.00000 0.00001 0.00004 0.00004 1.93948 A9 1.89908 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3.13947 D118 -1.06790 -0.00005 0.00091 -0.00327 -0.00237 -1.07027 D119 1.06730 0.00004 -0.00070 -0.00091 -0.00160 1.06569 D120 -1.08438 0.00000 0.00001 0.00018 0.00019 -1.08419 D121 1.03648 0.00000 0.00001 0.00018 0.00019 1.03667 D122 3.10991 0.00000 0.00001 0.00018 0.00019 3.11010 D123 3.14065 -0.00000 -0.00003 -0.00019 -0.00022 3.14043 D124 -0.00043 -0.00000 -0.00004 -0.00020 -0.00024 -0.00066 D125 0.00008 0.00000 -0.00000 0.00004 0.00003 0.00011 D126 -3.14099 -0.00000 -0.00001 0.00003 0.00001 -3.14098 D127 -3.14070 0.00000 0.00003 0.00018 0.00021 -3.14049 D128 0.00085 0.00001 0.00003 0.00028 0.00032 0.00117 D129 -0.00013 -0.00000 0.00000 -0.00004 -0.00004 -0.00017 D130 3.14143 0.00000 0.00001 0.00006 0.00007 3.14150 D131 -0.00005 -0.00000 -0.00000 -0.00003 -0.00003 -0.00008 D132 -3.14125 -0.00000 -0.00001 -0.00002 -0.00003 -3.14128 D133 3.14102 -0.00000 0.00001 -0.00002 -0.00001 3.14101 D134 -0.00017 -0.00000 0.00000 -0.00002 -0.00001 -0.00019 D135 0.00007 0.00000 0.00001 0.00002 0.00003 0.00010 D136 -3.14130 -0.00000 0.00000 -0.00003 -0.00003 -3.14132 D137 3.14126 0.00000 0.00001 0.00002 0.00003 3.14129 D138 -0.00011 -0.00000 0.00001 -0.00003 -0.00002 -0.00013 D139 -0.00012 -0.00000 -0.00001 -0.00002 -0.00003 -0.00015 D140 3.14142 -0.00000 -0.00000 -0.00004 -0.00005 3.14137 D141 3.14127 0.00000 -0.00000 0.00002 0.00002 3.14128 D142 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D143 -0.00096 0.00000 0.00002 0.00019 0.00021 -0.00075 D144 3.14085 0.00000 0.00002 0.00014 0.00016 3.14101 D145 0.00015 0.00000 0.00000 0.00003 0.00004 0.00019 D146 -3.14141 -0.00000 -0.00000 -0.00007 -0.00007 -3.14148 D147 -3.14139 0.00000 -0.00000 0.00006 0.00005 -3.14133 D148 0.00024 -0.00000 -0.00000 -0.00005 -0.00005 0.00019 D149 -1.06725 -0.00000 -0.00001 -0.00015 -0.00016 -1.06741 D150 1.06861 -0.00000 -0.00001 -0.00015 -0.00016 1.06845 D151 -3.14091 -0.00000 -0.00001 -0.00014 -0.00015 -3.14106 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.032263 0.001800 NO RMS Displacement 0.004784 0.001200 NO Predicted change in Energy=-7.637383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228586 -1.223754 -0.024329 2 8 0 1.067267 -0.734068 -0.357105 3 6 0 1.821706 -0.435537 0.810830 4 8 0 1.992007 -1.590931 1.619486 5 6 0 0.751731 -2.139574 2.058867 6 6 0 -0.097649 -2.480647 0.838866 7 1 0 0.397063 -3.274012 0.263662 8 8 0 -1.394454 -2.900399 1.263611 9 6 0 -2.211994 -3.331547 0.193305 10 6 0 -2.292369 -2.329658 -0.968659 11 6 0 -1.013135 -1.536064 -1.294216 12 8 0 -1.533408 -0.359051 -1.914596 13 6 0 -2.901495 -0.215238 -1.528349 14 8 0 -3.194002 -1.279786 -0.628288 15 6 0 -3.190311 1.114225 -0.870347 16 6 0 -4.465413 1.363109 -0.339700 17 6 0 -4.761295 2.581242 0.254364 18 6 0 -3.784110 3.587467 0.321592 19 6 0 -2.512186 3.352460 -0.210310 20 6 0 -2.225970 2.117605 -0.801886 21 1 0 -1.240242 1.931673 -1.214970 22 1 0 -1.741306 4.113808 -0.173545 23 8 0 -4.175319 4.750890 0.920512 24 6 0 -3.231964 5.805444 1.015772 25 1 0 -3.748980 6.624969 1.518401 26 1 0 -2.355707 5.511992 1.609161 27 1 0 -2.898734 6.140898 0.024632 28 1 0 -5.741763 2.781413 0.675049 29 1 0 -5.227302 0.589261 -0.381827 30 1 0 -3.509468 -0.341376 -2.440103 31 1 0 -0.364070 -2.044681 -2.013003 32 1 0 -2.644066 -2.868990 -1.859345 33 8 0 -1.759269 -4.536155 -0.374529 34 6 0 -1.817695 -5.646010 0.513472 35 1 0 -1.174840 -5.498482 1.388677 36 1 0 -2.848409 -5.820569 0.856407 37 1 0 -1.474219 -6.515252 -0.051479 38 1 0 -3.207252 -3.456816 0.640483 39 1 0 0.207975 -1.423337 2.696090 40 1 0 0.988382 -3.025446 2.653904 41 6 0 3.176767 0.065821 0.397385 42 6 0 3.607649 1.341204 0.751312 43 6 0 4.867926 1.813859 0.371208 44 6 0 5.711739 0.988813 -0.379102 45 6 0 5.284933 -0.300043 -0.740801 46 6 0 4.032787 -0.752491 -0.355619 47 1 0 3.704377 -1.748250 -0.635556 48 1 0 5.956901 -0.922406 -1.323501 49 8 0 6.960029 1.337614 -0.807075 50 6 0 7.447808 2.627033 -0.474296 51 1 0 6.816108 3.419641 -0.897069 52 1 0 7.517825 2.764522 0.613003 53 1 0 8.446410 2.691364 -0.910427 54 1 0 5.173770 2.811868 0.663066 55 1 0 2.956316 1.987552 1.335250 56 1 0 1.275165 0.327160 1.394970 57 1 0 -0.779984 -0.467732 0.555762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1465033 0.0879227 0.0600915 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3134.6019495798 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000027 0.000003 -0.000665 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.82032901 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003119 0.000018144 -0.000027377 2 8 0.000041255 -0.000000894 0.000025282 3 6 -0.000053496 -0.000009916 -0.000008367 4 8 0.000026236 0.000011471 -0.000001420 5 6 -0.000000801 -0.000001404 0.000001345 6 6 -0.000002446 -0.000010210 0.000001742 7 1 0.000000950 0.000000357 0.000001606 8 8 0.000006856 0.000007658 0.000004192 9 6 -0.000009590 -0.000007537 0.000003154 10 6 0.000013931 -0.000029365 -0.000042129 11 6 -0.000059724 -0.000006606 0.000007688 12 8 0.000076119 -0.000025813 0.000044978 13 6 -0.000050764 -0.000120485 -0.000074176 14 8 0.000108363 0.000075592 0.000003964 15 6 -0.000114149 0.000105740 0.000262124 16 6 0.000045154 -0.000201686 -0.000091846 17 6 -0.000064312 0.000140679 -0.000023328 18 6 0.000007341 0.000029753 0.000165621 19 6 0.000077210 -0.000133785 -0.000102291 20 6 0.000018983 0.000128393 -0.000089797 21 1 -0.000006428 -0.000045694 0.000005455 22 1 0.000003894 0.000003546 0.000004743 23 8 -0.000047021 0.000097739 0.000009819 24 6 -0.000008525 -0.000043394 -0.000095324 25 1 0.000021176 -0.000041225 0.000025509 26 1 -0.000012264 0.000029964 0.000022143 27 1 -0.000000452 0.000002582 0.000016016 28 1 0.000013747 -0.000033040 -0.000005549 29 1 -0.000027763 0.000029637 0.000002064 30 1 0.000017140 0.000025547 -0.000051673 31 1 -0.000000154 0.000008108 -0.000005050 32 1 -0.000010530 0.000004464 0.000004040 33 8 0.000000945 0.000012293 -0.000002503 34 6 -0.000004874 -0.000008075 0.000005364 35 1 0.000002248 0.000000219 -0.000000412 36 1 0.000000517 0.000001572 -0.000001598 37 1 0.000002220 0.000001738 0.000000211 38 1 0.000001009 -0.000000519 0.000000852 39 1 0.000000687 -0.000000908 -0.000001190 40 1 -0.000000704 -0.000000428 -0.000001010 41 6 -0.000007609 -0.000009922 0.000006637 42 6 0.000014649 0.000010898 -0.000000302 43 6 0.000000844 0.000000587 0.000003824 44 6 0.000005016 0.000000477 -0.000008151 45 6 0.000001005 0.000000818 0.000002074 46 6 -0.000007394 -0.000002314 -0.000001333 47 1 -0.000004021 -0.000002913 0.000000109 48 1 0.000000435 -0.000000309 -0.000000375 49 8 -0.000005721 -0.000006072 0.000006292 50 6 0.000000953 0.000006176 -0.000003901 51 1 -0.000001340 -0.000001495 0.000001279 52 1 -0.000000355 -0.000001810 -0.000000369 53 1 0.000000048 -0.000000771 0.000000624 54 1 -0.000001284 -0.000000819 0.000000048 55 1 -0.000001523 -0.000002214 0.000000413 56 1 -0.000002091 -0.000005496 0.000000098 57 1 -0.000000475 0.000000969 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262124 RMS 0.000045670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140274 RMS 0.000022447 Search for a local minimum. Step number 5 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.03D-06 DEPred=-7.64D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 8.4853D-01 6.3021D-02 Trust test= 1.18D+00 RLast= 2.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00367 0.00373 0.00465 0.00636 0.00724 Eigenvalues --- 0.00766 0.01147 0.01391 0.01417 0.01450 Eigenvalues --- 0.01486 0.01555 0.01607 0.01648 0.01821 Eigenvalues --- 0.02063 0.02085 0.02104 0.02108 0.02118 Eigenvalues --- 0.02124 0.02127 0.02137 0.02138 0.02144 Eigenvalues --- 0.02146 0.02152 0.02152 0.02156 0.02163 Eigenvalues --- 0.02195 0.02279 0.02719 0.03456 0.03996 Eigenvalues --- 0.04143 0.04184 0.04781 0.05108 0.05374 Eigenvalues --- 0.05508 0.05893 0.06196 0.06392 0.06550 Eigenvalues --- 0.06569 0.06685 0.06902 0.07007 0.07200 Eigenvalues --- 0.07531 0.08713 0.09121 0.09629 0.09821 Eigenvalues --- 0.09873 0.09964 0.10029 0.10073 0.10247 Eigenvalues --- 0.10569 0.10644 0.11282 0.11384 0.12457 Eigenvalues --- 0.14415 0.14853 0.14931 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16073 0.17104 0.17426 Eigenvalues --- 0.17544 0.18743 0.18862 0.19899 0.20427 Eigenvalues --- 0.20931 0.22000 0.22040 0.22874 0.22971 Eigenvalues --- 0.23258 0.23615 0.24000 0.24992 0.25000 Eigenvalues --- 0.25000 0.25000 0.25021 0.25450 0.25491 Eigenvalues --- 0.28337 0.29007 0.29196 0.30715 0.31405 Eigenvalues --- 0.32099 0.32961 0.33116 0.33353 0.33446 Eigenvalues --- 0.33568 0.33662 0.33799 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34142 0.34375 0.34459 Eigenvalues --- 0.34572 0.34631 0.34742 0.34809 0.34871 Eigenvalues --- 0.35066 0.35088 0.35153 0.35332 0.35366 Eigenvalues --- 0.35428 0.35490 0.35535 0.36681 0.37736 Eigenvalues --- 0.38378 0.38624 0.39325 0.40039 0.40883 Eigenvalues --- 0.40933 0.41507 0.41729 0.41751 0.41809 Eigenvalues --- 0.41895 0.42052 0.42253 0.42718 0.43253 Eigenvalues --- 0.44199 0.44582 0.45224 0.45593 0.46461 Eigenvalues --- 0.46507 0.46856 0.47500 0.48773 0.51976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.10909354D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45146 -0.24749 -0.20397 Iteration 1 RMS(Cart)= 0.00288722 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69229 0.00002 0.00007 -0.00002 0.00005 2.69234 R2 2.89198 -0.00001 -0.00002 -0.00000 -0.00003 2.89195 R3 2.88186 0.00001 0.00003 -0.00002 0.00001 2.88187 R4 2.08051 -0.00000 -0.00002 0.00001 -0.00001 2.08051 R5 2.68738 -0.00003 -0.00011 0.00003 -0.00008 2.68730 R6 2.68438 0.00002 0.00005 -0.00001 0.00004 2.68443 R7 2.83993 0.00001 0.00003 -0.00001 0.00002 2.83995 R8 2.08867 0.00000 0.00000 0.00000 0.00001 2.08867 R9 2.69400 0.00000 0.00001 -0.00001 0.00000 2.69401 R10 2.88218 -0.00000 -0.00001 0.00001 -0.00000 2.88217 R11 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 R12 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R13 2.07442 0.00000 0.00001 -0.00000 0.00000 2.07443 R14 2.69795 -0.00001 -0.00000 0.00000 -0.00000 2.69794 R15 2.67235 0.00000 0.00003 -0.00001 0.00001 2.67237 R16 2.90330 -0.00001 -0.00002 0.00001 -0.00001 2.90329 R17 2.65806 0.00001 0.00004 -0.00002 0.00002 2.65808 R18 2.07543 -0.00000 0.00000 -0.00000 -0.00000 2.07543 R19 2.91056 0.00002 0.00004 -0.00000 0.00003 2.91059 R20 2.69313 -0.00001 -0.00016 0.00008 -0.00009 2.69304 R21 2.07689 0.00001 0.00004 -0.00001 0.00003 2.07692 R22 2.69967 -0.00002 -0.00012 0.00007 -0.00005 2.69963 R23 2.06718 0.00000 0.00002 -0.00001 0.00001 2.06719 R24 2.70008 0.00000 0.00024 -0.00015 0.00009 2.70017 R25 2.69174 0.00008 0.00024 -0.00005 0.00019 2.69193 R26 2.85583 -0.00010 -0.00061 0.00026 -0.00034 2.85549 R27 2.08456 -0.00000 -0.00001 0.00001 -0.00000 2.08456 R28 2.65196 0.00009 0.00140 -0.00088 0.00053 2.65249 R29 2.63304 -0.00005 -0.00068 0.00035 -0.00034 2.63271 R30 2.62142 -0.00013 -0.00154 0.00090 -0.00065 2.62077 R31 2.05372 0.00002 0.00001 -0.00001 0.00000 2.05372 R32 2.65363 0.00002 0.00184 -0.00156 0.00027 2.65391 R33 2.05134 0.00002 0.00049 -0.00028 0.00021 2.05155 R34 2.64287 -0.00013 -0.00046 0.00038 -0.00007 2.64280 R35 2.58091 -0.00006 0.00205 -0.00229 -0.00025 2.58067 R36 2.64342 0.00008 -0.00001 0.00012 0.00011 2.64353 R37 2.04864 0.00000 0.00113 -0.00102 0.00011 2.04875 R38 2.05004 -0.00002 0.00015 -0.00014 0.00002 2.05006 R39 2.67987 -0.00000 0.00005 -0.00056 -0.00052 2.67935 R40 2.06280 0.00004 -0.00020 0.00017 -0.00003 2.06277 R41 2.07530 0.00002 0.00051 -0.00033 0.00018 2.07549 R42 2.07520 0.00001 0.00052 -0.00035 0.00017 2.07536 R43 2.68829 -0.00001 -0.00004 0.00002 -0.00002 2.68827 R44 2.07096 0.00000 0.00001 -0.00000 0.00000 2.07097 R45 2.07908 0.00000 0.00001 -0.00001 0.00001 2.07909 R46 2.06381 0.00000 0.00001 -0.00000 0.00000 2.06381 R47 2.63041 -0.00000 -0.00001 0.00000 -0.00000 2.63040 R48 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R49 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R50 2.05536 0.00000 -0.00000 0.00000 0.00000 2.05536 R51 2.64270 -0.00000 -0.00001 0.00000 -0.00000 2.64270 R52 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R53 2.65514 -0.00000 -0.00001 0.00000 -0.00000 2.65514 R54 2.57936 0.00000 0.00003 -0.00002 0.00001 2.57937 R55 2.61913 -0.00000 0.00000 -0.00000 0.00000 2.61913 R56 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R57 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R58 2.68000 -0.00000 -0.00002 0.00001 -0.00001 2.67998 R59 2.07527 0.00000 0.00000 -0.00000 0.00000 2.07527 R60 2.07528 0.00000 0.00001 -0.00000 0.00000 2.07528 R61 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06280 A1 1.91369 -0.00000 -0.00006 0.00007 0.00001 1.91370 A2 1.92177 0.00000 -0.00000 0.00001 0.00001 1.92178 A3 1.92046 -0.00000 -0.00004 0.00000 -0.00004 1.92043 A4 1.92357 0.00001 0.00006 -0.00003 0.00003 1.92360 A5 1.88561 0.00000 0.00006 -0.00006 0.00001 1.88562 A6 1.89834 -0.00000 -0.00003 0.00001 -0.00002 1.89833 A7 1.94213 0.00001 0.00003 0.00002 0.00005 1.94218 A8 1.93948 0.00000 0.00003 -0.00001 0.00002 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0.00262 0.00191 3.14138 D118 -1.07027 0.00004 0.00051 0.00153 0.00204 -1.06822 D119 1.06569 -0.00001 -0.00194 0.00374 0.00180 1.06749 D120 -1.08419 0.00000 0.00011 0.00001 0.00011 -1.08407 D121 1.03667 0.00000 0.00011 0.00001 0.00012 1.03679 D122 3.11010 0.00000 0.00010 0.00001 0.00012 3.11021 D123 3.14043 -0.00000 -0.00016 -0.00002 -0.00018 3.14025 D124 -0.00066 -0.00000 -0.00018 0.00001 -0.00017 -0.00083 D125 0.00011 -0.00000 0.00001 -0.00000 0.00000 0.00012 D126 -3.14098 -0.00000 -0.00001 0.00003 0.00001 -3.14096 D127 -3.14049 0.00000 0.00015 0.00001 0.00017 -3.14033 D128 0.00117 0.00001 0.00020 0.00002 0.00022 0.00140 D129 -0.00017 0.00000 -0.00001 -0.00000 -0.00001 -0.00018 D130 3.14150 0.00000 0.00004 0.00000 0.00005 3.14154 D131 -0.00008 0.00000 -0.00001 0.00001 -0.00000 -0.00008 D132 -3.14128 0.00000 -0.00002 0.00001 -0.00001 -3.14129 D133 3.14101 -0.00000 0.00001 -0.00002 -0.00001 3.14100 D134 -0.00019 -0.00000 -0.00000 -0.00002 -0.00002 -0.00020 D135 0.00010 0.00000 0.00002 -0.00001 0.00001 0.00011 D136 -3.14132 -0.00000 -0.00001 -0.00000 -0.00001 -3.14133 D137 3.14129 0.00000 0.00003 -0.00001 0.00002 3.14131 D138 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D139 -0.00015 -0.00000 -0.00002 0.00000 -0.00002 -0.00017 D140 3.14137 -0.00000 -0.00003 0.00001 -0.00002 3.14135 D141 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D142 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D143 -0.00075 0.00000 0.00013 -0.00000 0.00012 -0.00062 D144 3.14101 0.00000 0.00010 0.00001 0.00011 3.14112 D145 0.00019 0.00000 0.00002 0.00000 0.00002 0.00021 D146 -3.14148 -0.00000 -0.00004 -0.00000 -0.00004 -3.14151 D147 -3.14133 0.00000 0.00002 -0.00000 0.00002 -3.14131 D148 0.00019 -0.00000 -0.00003 -0.00001 -0.00004 0.00015 D149 -1.06741 -0.00000 -0.00009 -0.00001 -0.00010 -1.06751 D150 1.06845 -0.00000 -0.00009 -0.00001 -0.00010 1.06836 D151 -3.14106 -0.00000 -0.00008 -0.00001 -0.00010 -3.14115 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.018834 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-1.517946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227087 -1.223952 -0.023883 2 8 0 1.068307 -0.733196 -0.356978 3 6 0 1.823044 -0.434634 0.810706 4 8 0 1.994484 -1.590238 1.618860 5 6 0 0.754756 -2.139881 2.058545 6 6 0 -0.094928 -2.481059 0.838786 7 1 0 0.400060 -3.273879 0.263065 8 8 0 -1.391257 -2.901821 1.263979 9 6 0 -2.209089 -3.332968 0.193887 10 6 0 -2.290593 -2.330686 -0.967649 11 6 0 -1.011930 -1.536293 -1.293588 12 8 0 -1.533038 -0.359349 -1.913342 13 6 0 -2.901383 -0.216913 -1.527319 14 8 0 -3.192561 -1.281388 -0.626584 15 6 0 -3.191751 1.112430 -0.870175 16 6 0 -4.469187 1.361936 -0.344717 17 6 0 -4.766757 2.579441 0.248989 18 6 0 -3.789258 3.585202 0.321397 19 6 0 -2.515320 3.349541 -0.205271 20 6 0 -2.227194 2.115001 -0.796719 21 1 0 -1.239775 1.929209 -1.205831 22 1 0 -1.744073 4.110401 -0.164587 23 8 0 -4.181889 4.748471 0.919390 24 6 0 -3.239380 5.803315 1.015723 25 1 0 -3.756725 6.622128 1.519140 26 1 0 -2.362707 5.509995 1.608742 27 1 0 -2.905999 6.140178 0.025015 28 1 0 -5.748871 2.780384 0.665730 29 1 0 -5.231415 0.588651 -0.390855 30 1 0 -3.509215 -0.344449 -2.438970 31 1 0 -0.362866 -2.044397 -2.012745 32 1 0 -2.642399 -2.869929 -1.858366 33 8 0 -1.755962 -4.537110 -0.374643 34 6 0 -1.813425 -5.647351 0.512919 35 1 0 -1.170368 -5.499800 1.387974 36 1 0 -2.843919 -5.822680 0.856131 37 1 0 -1.469616 -6.516165 -0.052491 38 1 0 -3.204058 -3.458974 0.641497 39 1 0 0.210790 -1.424253 2.696277 40 1 0 0.992242 -3.025827 2.653140 41 6 0 3.177617 0.067771 0.396898 42 6 0 3.608491 1.342671 0.752565 43 6 0 4.868395 1.816200 0.372308 44 6 0 5.711830 0.992535 -0.379937 45 6 0 5.285029 -0.295822 -0.743410 46 6 0 4.033261 -0.749154 -0.358039 47 1 0 3.704835 -1.744513 -0.639375 48 1 0 5.956696 -0.917101 -1.327612 49 8 0 6.959739 1.342290 -0.808264 50 6 0 7.447537 2.631218 -0.473642 51 1 0 6.815435 3.424445 -0.894653 52 1 0 7.518263 2.766891 0.613840 53 1 0 8.445836 2.696447 -0.910334 54 1 0 5.174242 2.813805 0.665542 55 1 0 2.957452 1.987942 1.338021 56 1 0 1.276288 0.327463 1.395435 57 1 0 -0.778774 -0.468527 0.556703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1465189 0.0878813 0.0600708 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3134.4707535395 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000005 -0.000370 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) = -1493.82033057 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007591 0.000012343 -0.000010541 2 8 0.000026830 -0.000004219 0.000013050 3 6 -0.000035035 -0.000007463 -0.000000755 4 8 0.000019180 0.000010416 -0.000004138 5 6 0.000001889 -0.000002121 0.000004051 6 6 -0.000001430 -0.000004998 0.000002306 7 1 0.000001873 0.000001283 -0.000000378 8 8 0.000000582 0.000003604 0.000001831 9 6 -0.000005011 -0.000003325 0.000002769 10 6 0.000004433 -0.000009813 -0.000026364 11 6 -0.000046791 0.000017494 0.000006517 12 8 0.000078547 -0.000052331 0.000021433 13 6 -0.000056210 -0.000026656 -0.000049494 14 8 0.000088662 0.000032531 0.000007913 15 6 -0.000088221 0.000003265 0.000034148 16 6 -0.000074841 0.000092271 0.000025573 17 6 0.000136868 -0.000235389 -0.000031367 18 6 -0.000110377 0.000217736 0.000204924 19 6 0.000091868 -0.000188900 -0.000012035 20 6 0.000067584 0.000057869 -0.000024782 21 1 -0.000019305 -0.000026464 -0.000015674 22 1 -0.000024469 0.000020109 -0.000021933 23 8 -0.000079127 0.000115659 -0.000143069 24 6 0.000085115 -0.000094261 0.000137489 25 1 0.000026058 -0.000048722 0.000006300 26 1 -0.000015927 -0.000010471 -0.000040984 27 1 -0.000007357 0.000041665 -0.000038867 28 1 -0.000026099 0.000038374 0.000017351 29 1 -0.000035039 0.000034933 -0.000005269 30 1 0.000017922 0.000018422 -0.000056406 31 1 -0.000001095 0.000006929 -0.000005038 32 1 -0.000006794 0.000002096 0.000003186 33 8 -0.000001134 0.000004674 -0.000000773 34 6 -0.000000194 -0.000002082 0.000001547 35 1 0.000001437 -0.000000285 0.000000044 36 1 0.000000089 0.000000868 -0.000000365 37 1 0.000001810 0.000000886 0.000000589 38 1 0.000001657 -0.000001107 0.000000818 39 1 0.000000318 -0.000000710 -0.000001772 40 1 -0.000000387 -0.000000423 -0.000000611 41 6 -0.000009081 -0.000008175 0.000002064 42 6 0.000014467 0.000009841 -0.000000689 43 6 0.000001660 0.000000188 0.000002260 44 6 0.000003686 0.000001049 -0.000000997 45 6 0.000000572 0.000001059 0.000000333 46 6 -0.000006925 -0.000002496 -0.000000790 47 1 -0.000004023 -0.000002899 0.000000293 48 1 0.000000540 -0.000000394 -0.000000098 49 8 -0.000005220 -0.000004532 -0.000000108 50 6 0.000002162 0.000002507 -0.000000761 51 1 -0.000001454 -0.000000825 0.000000861 52 1 -0.000000905 -0.000001185 -0.000000424 53 1 -0.000000069 -0.000000488 0.000000163 54 1 -0.000001503 -0.000000786 -0.000000073 55 1 -0.000001518 -0.000002138 0.000000525 56 1 -0.000003593 -0.000005564 -0.000001040 57 1 0.000000918 0.000001152 -0.000002744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235389 RMS 0.000047166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201368 RMS 0.000026111 Search for a local minimum. Step number 6 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.55D-06 DEPred=-1.52D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 8.4853D-01 4.3089D-02 Trust test= 1.02D+00 RLast= 1.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00369 0.00636 0.00718 0.00766 Eigenvalues --- 0.00851 0.01147 0.01345 0.01392 0.01450 Eigenvalues --- 0.01486 0.01555 0.01607 0.01648 0.01823 Eigenvalues --- 0.02062 0.02084 0.02093 0.02108 0.02118 Eigenvalues --- 0.02121 0.02128 0.02138 0.02138 0.02144 Eigenvalues --- 0.02151 0.02152 0.02156 0.02163 0.02176 Eigenvalues --- 0.02195 0.02279 0.02717 0.03457 0.03996 Eigenvalues --- 0.04144 0.04182 0.04780 0.05108 0.05373 Eigenvalues --- 0.05507 0.05893 0.06196 0.06391 0.06539 Eigenvalues --- 0.06568 0.06685 0.06902 0.07006 0.07200 Eigenvalues --- 0.07530 0.08714 0.09121 0.09634 0.09870 Eigenvalues --- 0.09893 0.09967 0.10029 0.10073 0.10248 Eigenvalues --- 0.10569 0.10644 0.11283 0.11384 0.12459 Eigenvalues --- 0.14415 0.14931 0.15416 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16079 0.16431 0.17145 0.17489 Eigenvalues --- 0.17579 0.18744 0.18862 0.19899 0.20428 Eigenvalues --- 0.20931 0.22000 0.22087 0.22971 0.23230 Eigenvalues --- 0.23580 0.23806 0.24000 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25145 0.25453 0.26325 Eigenvalues --- 0.28337 0.29006 0.29197 0.30454 0.30879 Eigenvalues --- 0.32099 0.33113 0.33155 0.33353 0.33446 Eigenvalues --- 0.33568 0.33662 0.33798 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34142 0.34375 0.34459 Eigenvalues --- 0.34572 0.34631 0.34775 0.34837 0.34872 Eigenvalues --- 0.35088 0.35113 0.35172 0.35332 0.35366 Eigenvalues --- 0.35432 0.35535 0.35693 0.36701 0.37729 Eigenvalues --- 0.38590 0.38649 0.39326 0.40040 0.40852 Eigenvalues --- 0.40933 0.41473 0.41735 0.41751 0.41806 Eigenvalues --- 0.41895 0.42055 0.42116 0.42719 0.43619 Eigenvalues --- 0.44562 0.44936 0.45224 0.45593 0.46461 Eigenvalues --- 0.46524 0.47065 0.47500 0.51975 0.53647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.41671084D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70926 -0.19266 -0.51261 -0.00399 Iteration 1 RMS(Cart)= 0.00448384 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001702 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 2.69234 0.00001 0.00009 -0.00003 0.00006 2.69240 R2 2.89195 -0.00000 -0.00005 0.00001 -0.00004 2.89191 R3 2.88187 -0.00000 0.00003 -0.00003 0.00001 2.88188 R4 2.08051 0.00000 -0.00002 0.00001 -0.00001 2.08050 R5 2.68730 -0.00002 -0.00014 0.00004 -0.00010 2.68720 R6 2.68443 0.00002 0.00007 -0.00001 0.00006 2.68448 R7 2.83995 0.00000 0.00004 -0.00002 0.00002 2.83997 R8 2.08867 0.00000 0.00001 0.00000 0.00001 2.08869 R9 2.69401 -0.00000 0.00001 -0.00001 0.00000 2.69401 R10 2.88217 -0.00000 -0.00000 0.00000 -0.00000 2.88217 R11 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08276 R12 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R13 2.07443 0.00000 0.00001 -0.00000 0.00000 2.07443 R14 2.69794 -0.00000 -0.00001 0.00000 -0.00000 2.69794 R15 2.67237 -0.00000 0.00003 -0.00001 0.00001 2.67238 R16 2.90329 -0.00001 -0.00002 0.00000 -0.00002 2.90327 R17 2.65808 0.00000 0.00004 -0.00001 0.00002 2.65810 R18 2.07543 -0.00000 -0.00000 -0.00000 -0.00000 2.07543 R19 2.91059 0.00002 0.00005 0.00000 0.00005 2.91064 R20 2.69304 0.00001 -0.00017 0.00009 -0.00009 2.69295 R21 2.07692 0.00001 0.00005 -0.00001 0.00004 2.07695 R22 2.69963 -0.00001 -0.00010 0.00006 -0.00004 2.69959 R23 2.06719 0.00000 0.00002 -0.00000 0.00001 2.06720 R24 2.70017 -0.00002 0.00022 -0.00014 0.00008 2.70025 R25 2.69193 0.00005 0.00032 -0.00009 0.00023 2.69216 R26 2.85549 -0.00004 -0.00064 0.00026 -0.00038 2.85511 R27 2.08456 0.00000 -0.00001 0.00001 -0.00000 2.08456 R28 2.65249 -0.00008 0.00137 -0.00095 0.00043 2.65292 R29 2.63271 0.00005 -0.00093 0.00066 -0.00027 2.63244 R30 2.62077 0.00009 -0.00163 0.00110 -0.00053 2.62024 R31 2.05372 0.00003 -0.00008 0.00011 0.00003 2.05374 R32 2.65391 -0.00003 0.00056 -0.00047 0.00009 2.65400 R33 2.05155 -0.00004 0.00058 -0.00043 0.00016 2.05171 R34 2.64280 -0.00013 0.00018 -0.00037 -0.00019 2.64262 R35 2.58067 0.00001 0.00018 -0.00035 -0.00017 2.58050 R36 2.64353 0.00008 0.00009 0.00009 0.00018 2.64371 R37 2.04875 -0.00003 0.00028 -0.00026 0.00002 2.04877 R38 2.05006 -0.00002 0.00011 -0.00013 -0.00002 2.05004 R39 2.67935 0.00013 -0.00125 0.00097 -0.00028 2.67907 R40 2.06277 0.00005 -0.00028 0.00031 0.00003 2.06280 R41 2.07549 -0.00004 0.00043 -0.00032 0.00011 2.07560 R42 2.07536 -0.00003 0.00043 -0.00032 0.00010 2.07547 R43 2.68827 -0.00000 -0.00004 0.00002 -0.00002 2.68824 R44 2.07097 0.00000 0.00001 -0.00000 0.00000 2.07097 R45 2.07909 0.00000 0.00001 -0.00001 0.00001 2.07909 R46 2.06381 0.00000 0.00001 -0.00000 0.00000 2.06381 R47 2.63040 -0.00000 -0.00001 0.00000 -0.00000 2.63040 R48 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R49 2.64304 -0.00000 0.00000 -0.00000 0.00000 2.64304 R50 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R51 2.64270 -0.00000 -0.00001 0.00000 -0.00001 2.64269 R52 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R53 2.65514 0.00000 -0.00001 0.00001 -0.00000 2.65514 R54 2.57937 -0.00000 0.00003 -0.00002 0.00001 2.57938 R55 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R56 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R57 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R58 2.67998 -0.00000 -0.00002 0.00001 -0.00001 2.67997 R59 2.07527 0.00000 0.00000 -0.00000 0.00000 2.07527 R60 2.07528 -0.00000 0.00000 -0.00000 0.00000 2.07529 R61 2.06280 -0.00000 0.00000 -0.00000 0.00000 2.06280 A1 1.91370 0.00000 -0.00003 0.00008 0.00005 1.91375 A2 1.92178 0.00000 -0.00001 0.00002 0.00001 1.92179 A3 1.92043 -0.00000 -0.00005 -0.00000 -0.00005 1.92038 A4 1.92360 0.00000 0.00007 -0.00004 0.00003 1.92363 A5 1.88562 -0.00000 0.00004 -0.00006 -0.00002 1.88560 A6 1.89833 -0.00000 -0.00003 0.00001 -0.00003 1.89830 A7 1.94218 0.00000 0.00008 -0.00001 0.00007 1.94225 A8 1.93949 0.00000 0.00004 -0.00002 0.00002 1.93951 A9 1.89913 0.00000 0.00003 0.00002 0.00005 1.89918 A10 1.89296 0.00000 0.00009 -0.00002 0.00007 1.89303 A11 1.89634 -0.00000 -0.00007 0.00003 -0.00004 1.89630 A12 1.89615 -0.00000 -0.00005 -0.00002 -0.00007 1.89608 A13 1.94018 -0.00000 -0.00003 0.00000 -0.00002 1.94016 A14 1.96509 -0.00000 -0.00003 -0.00001 -0.00003 1.96506 A15 1.90081 -0.00000 0.00003 -0.00001 0.00003 1.90083 A16 1.93619 0.00000 -0.00001 0.00001 0.00000 1.93620 A17 1.86640 0.00000 0.00000 0.00001 0.00001 1.86641 A18 1.91033 -0.00000 -0.00001 -0.00000 -0.00001 1.91032 A19 1.95493 -0.00000 -0.00002 -0.00000 -0.00002 1.95491 A20 1.89520 0.00000 -0.00000 -0.00000 -0.00000 1.89519 A21 1.89144 0.00000 0.00001 0.00002 0.00003 1.89147 A22 1.91407 0.00000 -0.00003 0.00003 0.00000 1.91407 A23 1.90876 -0.00000 0.00004 -0.00006 -0.00002 1.90874 A24 1.90688 -0.00000 0.00001 -0.00000 0.00001 1.90688 A25 1.91091 -0.00000 -0.00005 0.00000 -0.00005 1.91086 A26 1.93133 0.00000 0.00002 0.00002 0.00003 1.93136 A27 1.97099 0.00000 0.00002 0.00001 0.00003 1.97103 A28 1.98655 0.00000 0.00005 0.00000 0.00006 1.98660 A29 1.96118 0.00000 -0.00006 0.00002 -0.00003 1.96115 A30 1.82400 -0.00000 0.00001 -0.00001 0.00000 1.82400 A31 1.84418 -0.00000 0.00001 -0.00003 -0.00002 1.84415 A32 1.91231 -0.00000 0.00000 -0.00000 0.00000 1.91231 A33 1.93730 0.00000 -0.00001 0.00001 -0.00000 1.93730 A34 2.04028 -0.00000 0.00002 -0.00002 0.00000 2.04028 A35 1.91026 0.00000 0.00017 0.00001 0.00019 1.91045 A36 1.88559 -0.00000 -0.00006 -0.00000 -0.00006 1.88553 A37 1.76840 0.00000 -0.00007 -0.00001 -0.00008 1.76832 A38 1.92548 0.00000 -0.00008 0.00003 -0.00005 1.92543 A39 1.93117 0.00000 0.00003 -0.00002 0.00001 1.93118 A40 1.93552 -0.00001 -0.00017 0.00002 -0.00015 1.93537 A41 1.96080 0.00000 -0.00007 -0.00002 -0.00009 1.96071 A42 1.91466 0.00000 -0.00002 0.00003 0.00001 1.91467 A43 1.78636 0.00000 0.00013 -0.00004 0.00009 1.78645 A44 1.97375 0.00001 -0.00003 0.00006 0.00003 1.97378 A45 1.89009 -0.00000 0.00017 -0.00006 0.00012 1.89021 A46 1.89046 0.00001 -0.00002 0.00005 0.00003 1.89048 A47 1.86720 -0.00000 -0.00022 0.00003 -0.00019 1.86701 A48 1.97057 -0.00003 0.00020 -0.00032 -0.00013 1.97044 A49 1.86804 0.00003 0.00004 0.00019 0.00023 1.86827 A50 1.92104 0.00002 -0.00002 0.00010 0.00008 1.92113 A51 1.90027 -0.00001 -0.00023 0.00012 -0.00011 1.90016 A52 1.93397 -0.00000 0.00021 -0.00010 0.00011 1.93407 A53 1.84367 -0.00002 -0.00032 -0.00005 -0.00037 1.84331 A54 2.08756 -0.00011 -0.00025 -0.00023 -0.00047 2.08708 A55 2.12114 0.00011 0.00055 0.00005 0.00060 2.12174 A56 2.07424 -0.00000 -0.00029 0.00018 -0.00011 2.07413 A57 2.10782 -0.00002 0.00044 -0.00033 0.00012 2.10794 A58 2.08970 -0.00003 -0.00012 -0.00011 -0.00023 2.08947 A59 2.08557 0.00005 -0.00033 0.00044 0.00011 2.08568 A60 2.09605 -0.00003 0.00037 -0.00033 0.00004 2.09610 A61 2.11874 -0.00002 0.00112 -0.00076 0.00036 2.11910 A62 2.06839 0.00004 -0.00149 0.00109 -0.00040 2.06799 A63 2.08741 0.00010 -0.00118 0.00106 -0.00012 2.08729 A64 2.01806 -0.00020 0.00175 -0.00187 -0.00012 2.01793 A65 2.17772 0.00010 -0.00057 0.00081 0.00024 2.17796 A66 2.08927 -0.00007 0.00115 -0.00099 0.00016 2.08943 A67 2.11253 0.00005 -0.00066 0.00064 -0.00003 2.11251 A68 2.08138 0.00002 -0.00048 0.00035 -0.00013 2.08125 A69 2.11154 0.00003 -0.00049 0.00040 -0.00009 2.11145 A70 2.07950 -0.00001 0.00080 -0.00048 0.00032 2.07982 A71 2.09215 -0.00002 -0.00031 0.00008 -0.00023 2.09192 A72 2.06276 0.00011 -0.00027 0.00051 0.00024 2.06301 A73 1.84871 0.00006 -0.00029 0.00050 0.00021 1.84892 A74 1.94830 -0.00003 0.00104 -0.00092 0.00012 1.94842 A75 1.94841 -0.00007 0.00109 -0.00094 0.00015 1.94856 A76 1.90670 -0.00000 -0.00039 0.00035 -0.00004 1.90667 A77 1.90691 0.00002 -0.00042 0.00036 -0.00006 1.90685 A78 1.90360 0.00003 -0.00105 0.00068 -0.00038 1.90322 A79 1.98551 0.00000 -0.00001 0.00001 -0.00000 1.98550 A80 1.94916 -0.00000 0.00002 -0.00001 0.00001 1.94917 A81 1.93568 0.00000 0.00002 -0.00001 0.00001 1.93569 A82 1.85995 0.00000 0.00002 -0.00001 0.00001 1.85996 A83 1.89861 0.00000 -0.00002 0.00001 -0.00001 1.89860 A84 1.91322 -0.00000 -0.00002 0.00001 -0.00001 1.91321 A85 1.90666 -0.00000 -0.00002 0.00001 -0.00001 1.90665 A86 2.11162 -0.00000 0.00002 -0.00002 0.00001 2.11163 A87 2.09795 0.00000 -0.00003 0.00001 -0.00001 2.09794 A88 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A89 2.11703 0.00000 -0.00000 0.00000 -0.00000 2.11702 A90 2.08936 0.00000 0.00000 0.00000 0.00000 2.08937 A91 2.07680 -0.00000 0.00000 -0.00001 -0.00000 2.07680 A92 2.08304 -0.00000 -0.00000 -0.00000 -0.00001 2.08303 A93 2.08548 0.00000 -0.00000 0.00000 0.00000 2.08548 A94 2.11467 0.00000 0.00001 -0.00000 0.00000 2.11467 A95 2.08980 0.00000 0.00001 -0.00000 0.00001 2.08981 A96 2.17643 -0.00000 -0.00000 -0.00001 -0.00001 2.17642 A97 2.01695 0.00000 -0.00001 0.00001 -0.00000 2.01695 A98 2.09710 -0.00000 -0.00001 0.00000 -0.00000 2.09710 A99 2.06696 0.00000 0.00001 -0.00000 0.00000 2.06697 A100 2.11912 0.00000 -0.00000 0.00000 -0.00000 2.11912 A101 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A102 2.08156 0.00000 -0.00000 0.00000 0.00000 2.08157 A103 2.09582 0.00000 0.00000 -0.00000 0.00000 2.09582 A104 2.06384 -0.00000 -0.00000 -0.00000 -0.00001 2.06384 A105 1.94769 0.00000 0.00002 -0.00001 0.00001 1.94770 A106 1.94774 -0.00000 0.00001 -0.00001 0.00000 1.94775 A107 1.84885 0.00000 0.00001 -0.00000 0.00001 1.84885 A108 1.90441 -0.00000 -0.00001 0.00001 -0.00001 1.90441 A109 1.90696 -0.00000 -0.00002 0.00001 -0.00001 1.90695 A110 1.90696 0.00000 -0.00000 0.00000 -0.00000 1.90696 D1 -1.02138 0.00000 0.00005 0.00011 0.00016 -1.02123 D2 -3.14071 -0.00000 -0.00002 0.00010 0.00008 -3.14063 D3 1.05021 0.00000 0.00005 0.00008 0.00014 1.05035 D4 0.97362 -0.00000 -0.00004 -0.00013 -0.00016 0.97346 D5 -1.10667 -0.00000 -0.00003 -0.00015 -0.00019 -1.10685 D6 3.05570 -0.00001 -0.00006 -0.00015 -0.00021 3.05549 D7 3.09185 -0.00000 -0.00002 -0.00008 -0.00010 3.09175 D8 1.01156 -0.00000 -0.00001 -0.00010 -0.00012 1.01144 D9 -1.10925 -0.00000 -0.00004 -0.00010 -0.00015 -1.10940 D10 -1.11937 -0.00000 0.00001 -0.00013 -0.00012 -1.11949 D11 3.08352 0.00000 0.00002 -0.00016 -0.00014 3.08338 D12 0.96271 -0.00000 -0.00001 -0.00016 -0.00017 0.96254 D13 2.93896 0.00001 0.00021 0.00015 0.00036 2.93932 D14 -1.35701 0.00001 0.00023 0.00010 0.00033 -1.35668 D15 0.74628 0.00000 0.00039 0.00004 0.00042 0.74670 D16 0.82555 0.00001 0.00021 0.00007 0.00028 0.82583 D17 2.81276 0.00000 0.00022 0.00002 0.00024 2.81301 D18 -1.36713 0.00000 0.00038 -0.00005 0.00034 -1.36680 D19 -1.23862 0.00000 0.00013 0.00017 0.00029 -1.23833 D20 0.74859 0.00000 0.00015 0.00012 0.00026 0.74885 D21 2.85188 0.00000 0.00031 0.00005 0.00036 2.85223 D22 1.04762 -0.00000 -0.00007 -0.00001 -0.00009 1.04754 D23 3.13492 -0.00000 -0.00012 0.00003 -0.00010 3.13482 D24 -1.03552 0.00000 -0.00008 0.00003 -0.00005 -1.03557 D25 -1.05112 -0.00000 0.00010 -0.00011 -0.00001 -1.05113 D26 -3.14008 -0.00001 0.00009 -0.00014 -0.00005 -3.14012 D27 1.03011 -0.00000 0.00020 -0.00015 0.00004 1.03016 D28 2.08677 0.00001 0.00205 0.00011 0.00216 2.08893 D29 -1.05630 0.00001 0.00179 0.00010 0.00188 -1.05442 D30 -2.08247 0.00002 0.00207 0.00012 0.00219 -2.08028 D31 1.05765 0.00001 0.00180 0.00011 0.00191 1.05956 D32 0.00323 0.00001 0.00194 0.00012 0.00206 0.00529 D33 -3.13984 0.00001 0.00168 0.00011 0.00178 -3.13806 D34 1.00976 -0.00000 -0.00005 0.00007 0.00002 1.00979 D35 -1.09386 -0.00000 -0.00005 0.00007 0.00002 -1.09384 D36 3.12555 -0.00000 -0.00005 0.00006 0.00002 3.12557 D37 -0.95635 -0.00000 -0.00004 0.00007 0.00003 -0.95631 D38 1.12847 -0.00000 -0.00006 0.00012 0.00005 1.12852 D39 -3.03707 -0.00000 -0.00007 0.00014 0.00007 -3.03701 D40 1.16313 -0.00000 -0.00004 0.00008 0.00004 1.16317 D41 -3.03525 0.00000 -0.00006 0.00012 0.00006 -3.03518 D42 -0.91760 0.00000 -0.00006 0.00014 0.00008 -0.91752 D43 -3.01712 -0.00000 -0.00006 0.00007 0.00002 -3.01710 D44 -0.93230 -0.00000 -0.00008 0.00012 0.00004 -0.93227 D45 1.18534 -0.00000 -0.00009 0.00014 0.00005 1.18539 D46 1.14962 -0.00000 -0.00024 0.00008 -0.00016 1.14946 D47 -3.06356 -0.00000 -0.00023 0.00006 -0.00017 -3.06372 D48 -0.96074 -0.00000 -0.00024 0.00007 -0.00017 -0.96091 D49 -0.89562 0.00000 0.00016 0.00002 0.00018 -0.89544 D50 1.19971 -0.00000 0.00016 0.00000 0.00016 1.19988 D51 -2.98126 0.00000 0.00012 0.00003 0.00015 -2.98111 D52 0.62848 0.00000 0.00012 -0.00010 0.00001 0.62849 D53 -1.36764 0.00000 0.00007 -0.00009 -0.00002 -1.36766 D54 2.81156 -0.00000 -0.00003 -0.00007 -0.00010 2.81146 D55 -1.53167 0.00000 0.00015 -0.00012 0.00004 -1.53163 D56 2.75540 0.00000 0.00011 -0.00011 0.00000 2.75540 D57 0.65142 -0.00000 0.00001 -0.00009 -0.00008 0.65134 D58 2.66328 0.00000 0.00016 -0.00011 0.00005 2.66333 D59 0.66716 0.00000 0.00012 -0.00011 0.00002 0.66717 D60 -1.43682 -0.00000 0.00002 -0.00008 -0.00006 -1.43688 D61 1.12604 0.00000 0.00010 -0.00003 0.00007 1.12610 D62 -2.98110 0.00000 0.00013 -0.00003 0.00010 -2.98100 D63 -0.90941 0.00000 0.00013 -0.00004 0.00009 -0.90932 D64 -0.60655 -0.00000 -0.00024 0.00004 -0.00020 -0.60674 D65 -2.70117 -0.00000 -0.00015 0.00008 -0.00007 -2.70125 D66 1.55266 -0.00000 -0.00042 0.00014 -0.00028 1.55238 D67 1.46760 -0.00000 -0.00006 0.00004 -0.00002 1.46758 D68 -0.62702 -0.00000 0.00002 0.00008 0.00010 -0.62692 D69 -2.65638 -0.00000 -0.00025 0.00015 -0.00010 -2.65648 D70 -2.76944 -0.00000 -0.00010 0.00003 -0.00007 -2.76952 D71 1.41911 0.00000 -0.00002 0.00006 0.00005 1.41916 D72 -0.61024 -0.00000 -0.00029 0.00013 -0.00015 -0.61039 D73 2.83232 0.00001 0.00104 0.00007 0.00111 2.83343 D74 0.66710 0.00001 0.00097 0.00008 0.00106 0.66816 D75 -1.37488 0.00001 0.00109 0.00006 0.00115 -1.37373 D76 -1.71712 -0.00002 -0.00099 -0.00017 -0.00116 -1.71829 D77 0.35980 -0.00002 -0.00115 -0.00018 -0.00133 0.35847 D78 2.44865 -0.00002 -0.00104 -0.00016 -0.00120 2.44745 D79 0.04126 0.00003 0.00179 0.00025 0.00204 0.04330 D80 2.15718 0.00004 0.00174 0.00020 0.00193 2.15912 D81 -1.99335 0.00003 0.00215 -0.00000 0.00215 -1.99120 D82 -0.46581 -0.00003 -0.00172 -0.00020 -0.00192 -0.46773 D83 -2.61278 0.00000 -0.00181 0.00012 -0.00169 -2.61448 D84 1.54735 -0.00000 -0.00191 0.00010 -0.00180 1.54554 D85 -3.05838 -0.00002 -0.00698 0.00009 -0.00689 -3.06527 D86 0.10770 -0.00003 -0.00727 -0.00035 -0.00762 0.10008 D87 -0.97328 -0.00003 -0.00714 -0.00002 -0.00716 -0.98044 D88 2.19281 -0.00004 -0.00743 -0.00046 -0.00789 2.18492 D89 1.12959 -0.00003 -0.00731 0.00013 -0.00718 1.12241 D90 -1.98751 -0.00004 -0.00760 -0.00031 -0.00791 -1.99542 D91 -3.12787 -0.00002 -0.00045 -0.00040 -0.00085 -3.12871 D92 0.02799 -0.00002 -0.00044 -0.00046 -0.00090 0.02709 D93 -0.01011 -0.00000 -0.00016 0.00003 -0.00013 -0.01023 D94 -3.13744 -0.00001 -0.00015 -0.00004 -0.00018 -3.13762 D95 3.12301 0.00001 0.00040 0.00042 0.00081 3.12382 D96 -0.01893 0.00002 0.00076 0.00048 0.00124 -0.01769 D97 0.00573 0.00000 0.00011 -0.00001 0.00009 0.00582 D98 -3.13621 0.00001 0.00047 0.00005 0.00052 -3.13569 D99 0.00873 -0.00000 0.00012 -0.00005 0.00007 0.00880 D100 -3.13294 -0.00000 0.00006 -0.00012 -0.00006 -3.13300 D101 3.13609 0.00000 0.00012 0.00001 0.00012 3.13622 D102 -0.00558 0.00000 0.00005 -0.00006 -0.00001 -0.00559 D103 -0.00284 0.00000 -0.00005 0.00006 0.00002 -0.00282 D104 3.13708 0.00000 -0.00006 -0.00004 -0.00010 3.13699 D105 3.13883 0.00001 0.00002 0.00013 0.00015 3.13897 D106 -0.00443 0.00001 0.00001 0.00002 0.00003 -0.00440 D107 -0.00149 -0.00000 -0.00000 -0.00005 -0.00005 -0.00154 D108 3.13843 -0.00001 -0.00015 -0.00003 -0.00018 3.13824 D109 -3.14125 -0.00000 0.00001 0.00007 0.00008 -3.14118 D110 -0.00133 -0.00001 -0.00015 0.00009 -0.00006 -0.00139 D111 -3.13626 -0.00003 0.00195 -0.00061 0.00134 -3.13491 D112 0.00357 -0.00003 0.00194 -0.00072 0.00122 0.00479 D113 -0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00002 D114 -3.14126 -0.00001 -0.00040 -0.00004 -0.00043 3.14149 D115 -3.13996 0.00001 0.00012 0.00001 0.00013 -3.13984 D116 0.00198 -0.00000 -0.00025 -0.00005 -0.00030 0.00168 D117 3.14138 -0.00002 0.00033 0.00049 0.00082 -3.14099 D118 -1.06822 -0.00000 0.00026 0.00071 0.00097 -1.06726 D119 1.06749 -0.00004 0.00042 0.00025 0.00068 1.06817 D120 -1.08407 0.00000 0.00018 -0.00002 0.00016 -1.08391 D121 1.03679 0.00000 0.00018 -0.00001 0.00017 1.03695 D122 3.11021 0.00000 0.00018 -0.00001 0.00017 3.11038 D123 3.14025 -0.00000 -0.00024 -0.00003 -0.00027 3.13998 D124 -0.00083 -0.00000 -0.00024 -0.00001 -0.00025 -0.00108 D125 0.00012 -0.00000 0.00002 -0.00002 0.00000 0.00012 D126 -3.14096 -0.00000 0.00002 0.00001 0.00002 -3.14094 D127 -3.14033 0.00000 0.00023 0.00002 0.00025 -3.14007 D128 0.00140 0.00001 0.00032 0.00001 0.00034 0.00174 D129 -0.00018 0.00000 -0.00003 0.00001 -0.00002 -0.00020 D130 3.14154 0.00000 0.00007 -0.00000 0.00007 -3.14158 D131 -0.00008 0.00000 -0.00001 0.00002 0.00000 -0.00008 D132 -3.14129 -0.00000 -0.00002 0.00001 -0.00001 -3.14130 D133 3.14100 -0.00000 -0.00001 -0.00001 -0.00002 3.14099 D134 -0.00020 -0.00000 -0.00002 -0.00001 -0.00003 -0.00024 D135 0.00011 0.00000 0.00002 -0.00001 0.00001 0.00011 D136 -3.14133 -0.00000 -0.00002 0.00001 -0.00001 -3.14135 D137 3.14131 0.00000 0.00003 -0.00000 0.00003 3.14133 D138 -0.00013 0.00000 -0.00001 0.00002 0.00000 -0.00013 D139 -0.00017 -0.00000 -0.00003 0.00000 -0.00003 -0.00020 D140 3.14135 -0.00000 -0.00004 0.00002 -0.00002 3.14133 D141 3.14128 -0.00000 0.00001 -0.00001 -0.00001 3.14127 D142 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D143 -0.00062 0.00000 0.00020 -0.00002 0.00018 -0.00045 D144 3.14112 0.00000 0.00016 -0.00000 0.00015 3.14127 D145 0.00021 0.00000 0.00003 -0.00000 0.00003 0.00024 D146 -3.14151 -0.00000 -0.00006 0.00001 -0.00005 -3.14157 D147 -3.14131 0.00000 0.00004 -0.00002 0.00003 -3.14128 D148 0.00015 -0.00000 -0.00005 -0.00001 -0.00006 0.00009 D149 -1.06751 -0.00000 -0.00015 0.00001 -0.00014 -1.06765 D150 1.06836 -0.00000 -0.00015 0.00001 -0.00014 1.06821 D151 -3.14115 -0.00000 -0.00014 0.00001 -0.00014 -3.14129 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.031399 0.001800 NO RMS Displacement 0.004488 0.001200 NO Predicted change in Energy=-1.517175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224974 -1.224228 -0.023213 2 8 0 1.069766 -0.732006 -0.356818 3 6 0 1.824959 -0.433337 0.810479 4 8 0 1.997992 -1.589188 1.617994 5 6 0 0.759033 -2.140139 2.058211 6 6 0 -0.091141 -2.481545 0.838857 7 1 0 0.404153 -3.273706 0.262489 8 8 0 -1.386823 -2.903563 1.264768 9 6 0 -2.205130 -3.334794 0.195064 10 6 0 -2.288158 -2.332132 -0.966023 11 6 0 -1.010248 -1.536745 -1.292611 12 8 0 -1.532470 -0.359934 -1.911633 13 6 0 -2.901191 -0.219393 -1.526101 14 8 0 -3.190536 -1.283510 -0.624159 15 6 0 -3.193746 1.110021 -0.870537 16 6 0 -4.474499 1.360648 -0.353146 17 6 0 -4.774474 2.577561 0.239912 18 6 0 -3.796292 3.582148 0.319968 19 6 0 -2.519322 3.345521 -0.198600 20 6 0 -2.228622 2.111276 -0.789628 21 1 0 -1.238791 1.925260 -1.192736 22 1 0 -1.747472 4.105453 -0.152121 23 8 0 -4.191693 4.745059 0.916630 24 6 0 -3.249594 5.799483 1.019168 25 1 0 -3.769143 6.617829 1.521107 26 1 0 -2.375803 5.505233 1.616078 27 1 0 -2.910941 6.137695 0.030651 28 1 0 -5.759066 2.779599 0.650450 29 1 0 -5.237284 0.588282 -0.405371 30 1 0 -3.508795 -0.349096 -2.437597 31 1 0 -0.361218 -2.044246 -2.012233 32 1 0 -2.640156 -2.871362 -1.856695 33 8 0 -1.751567 -4.538399 -0.374284 34 6 0 -1.807739 -5.649053 0.512824 35 1 0 -1.164354 -5.501394 1.387622 36 1 0 -2.837926 -5.825324 0.856483 37 1 0 -1.463555 -6.517372 -0.053121 38 1 0 -3.199694 -3.461674 0.643327 39 1 0 0.214827 -1.425288 2.696613 40 1 0 0.997676 -3.026144 2.652253 41 6 0 3.178839 0.070498 0.396105 42 6 0 3.609806 1.344655 0.754312 43 6 0 4.869191 1.819368 0.373815 44 6 0 5.711993 0.997671 -0.381281 45 6 0 5.285093 -0.289917 -0.747346 46 6 0 4.033852 -0.744451 -0.361678 47 1 0 3.705322 -1.739195 -0.645058 48 1 0 5.956260 -0.909653 -1.333756 49 8 0 6.959359 1.348732 -0.810140 50 6 0 7.447293 2.636900 -0.472826 51 1 0 6.814654 3.431074 -0.891242 52 1 0 7.519089 2.769903 0.614917 53 1 0 8.445145 2.703368 -0.910355 54 1 0 5.175124 2.816353 0.669059 55 1 0 2.959262 1.988390 1.342007 56 1 0 1.277923 0.327956 1.396003 57 1 0 -0.777059 -0.469582 0.558001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1465440 0.0878194 0.0600424 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3134.2749276133 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000045 -0.000004 -0.000509 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.82033251 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011277 0.000003041 0.000010552 2 8 0.000009635 -0.000007467 -0.000000949 3 6 -0.000012361 -0.000004283 0.000005944 4 8 0.000010101 0.000008974 -0.000005792 5 6 0.000004385 -0.000002793 0.000006007 6 6 0.000000646 0.000001294 0.000004075 7 1 0.000002866 0.000002991 -0.000003283 8 8 -0.000006292 -0.000000024 -0.000000473 9 6 -0.000000791 -0.000000725 0.000000437 10 6 -0.000004994 0.000011767 -0.000006480 11 6 -0.000035822 0.000041798 0.000003172 12 8 0.000076385 -0.000071834 -0.000000638 13 6 -0.000048422 0.000067455 0.000006725 14 8 0.000061876 -0.000016908 0.000011576 15 6 -0.000060204 -0.000099970 -0.000165178 16 6 -0.000172413 0.000328123 0.000118901 17 6 0.000244831 -0.000448088 -0.000079877 18 6 -0.000145657 0.000270506 0.000182850 19 6 0.000083921 -0.000182112 0.000064354 20 6 0.000111241 -0.000019568 0.000021071 21 1 -0.000033983 0.000000481 -0.000025921 22 1 -0.000028636 0.000011405 -0.000023147 23 8 -0.000075909 0.000089381 -0.000207090 24 6 0.000119306 -0.000094133 0.000291239 25 1 0.000018655 -0.000034500 -0.000005688 26 1 -0.000017445 -0.000030991 -0.000079145 27 1 -0.000009556 0.000052985 -0.000072631 28 1 -0.000052792 0.000091273 0.000042818 29 1 -0.000035158 0.000027134 -0.000016245 30 1 0.000019405 0.000012343 -0.000062362 31 1 -0.000001644 0.000007569 -0.000005685 32 1 -0.000002458 -0.000000975 0.000002341 33 8 -0.000002861 -0.000002141 0.000001168 34 6 0.000004934 0.000004177 -0.000002457 35 1 0.000000566 -0.000000815 0.000000516 36 1 -0.000000197 0.000000098 0.000000904 37 1 0.000001303 -0.000000014 0.000000994 38 1 0.000002312 -0.000001602 0.000000552 39 1 -0.000000203 -0.000000746 -0.000002399 40 1 0.000000413 -0.000000331 0.000000074 41 6 -0.000011265 -0.000005963 -0.000003646 42 6 0.000014570 0.000008867 -0.000000821 43 6 0.000002510 -0.000000479 -0.000000211 44 6 0.000002133 0.000002105 0.000006755 45 6 0.000000299 0.000001050 -0.000001676 46 6 -0.000005756 -0.000002870 0.000000176 47 1 -0.000004187 -0.000002940 0.000000372 48 1 0.000000450 -0.000000420 0.000000295 49 8 -0.000004522 -0.000002584 -0.000006404 50 6 0.000003125 -0.000001730 0.000002873 51 1 -0.000001496 -0.000000002 0.000000414 52 1 -0.000001410 -0.000000490 -0.000000499 53 1 -0.000000306 -0.000000149 -0.000000289 54 1 -0.000001824 -0.000000827 -0.000000249 55 1 -0.000001816 -0.000002033 0.000000493 56 1 -0.000005804 -0.000005924 -0.000002142 57 1 0.000001597 0.000001615 -0.000006268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448088 RMS 0.000071617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263227 RMS 0.000032254 Search for a local minimum. Step number 7 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.94D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0205D-02 Trust test= 1.28D+00 RLast= 2.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00369 0.00635 0.00718 0.00765 Eigenvalues --- 0.00806 0.01147 0.01315 0.01392 0.01450 Eigenvalues --- 0.01485 0.01555 0.01607 0.01649 0.01821 Eigenvalues --- 0.02062 0.02083 0.02090 0.02108 0.02118 Eigenvalues --- 0.02120 0.02128 0.02138 0.02139 0.02144 Eigenvalues --- 0.02151 0.02152 0.02156 0.02163 0.02177 Eigenvalues --- 0.02195 0.02280 0.02716 0.03457 0.03997 Eigenvalues --- 0.04145 0.04182 0.04781 0.05109 0.05373 Eigenvalues --- 0.05507 0.05895 0.06196 0.06391 0.06541 Eigenvalues --- 0.06569 0.06689 0.06903 0.07007 0.07201 Eigenvalues --- 0.07530 0.08719 0.09121 0.09637 0.09873 Eigenvalues --- 0.09958 0.09980 0.10029 0.10073 0.10245 Eigenvalues --- 0.10569 0.10644 0.11285 0.11385 0.12464 Eigenvalues --- 0.14416 0.14931 0.15962 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16019 0.16078 0.16722 0.17169 0.17479 Eigenvalues --- 0.17554 0.18745 0.18866 0.19900 0.20430 Eigenvalues --- 0.20932 0.22000 0.22032 0.22971 0.23225 Eigenvalues --- 0.23609 0.24000 0.24615 0.24968 0.25000 Eigenvalues --- 0.25000 0.25001 0.25040 0.25450 0.25688 Eigenvalues --- 0.28338 0.29006 0.29197 0.30345 0.31012 Eigenvalues --- 0.32101 0.33115 0.33312 0.33357 0.33446 Eigenvalues --- 0.33568 0.33662 0.33800 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34142 0.34375 0.34459 Eigenvalues --- 0.34572 0.34631 0.34806 0.34833 0.34906 Eigenvalues --- 0.35088 0.35139 0.35290 0.35332 0.35366 Eigenvalues --- 0.35448 0.35535 0.36024 0.36945 0.37607 Eigenvalues --- 0.37801 0.38633 0.39327 0.40044 0.40889 Eigenvalues --- 0.40937 0.41495 0.41740 0.41752 0.41809 Eigenvalues --- 0.41895 0.42056 0.42285 0.42720 0.43641 Eigenvalues --- 0.44572 0.45224 0.45593 0.45915 0.46333 Eigenvalues --- 0.46461 0.47500 0.47554 0.51975 0.66998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-9.02414869D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.37105 -2.00000 0.79931 -0.17037 0.00000 Iteration 1 RMS(Cart)= 0.01912403 RMS(Int)= 0.00016294 Iteration 2 RMS(Cart)= 0.00033357 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69240 -0.00000 0.00007 0.00010 0.00017 2.69256 R2 2.89191 0.00000 -0.00004 -0.00006 -0.00011 2.89181 R3 2.88188 -0.00001 0.00001 -0.00003 -0.00002 2.88185 R4 2.08050 0.00000 -0.00001 -0.00001 -0.00002 2.08048 R5 2.68720 -0.00001 -0.00011 -0.00023 -0.00035 2.68686 R6 2.68448 0.00001 0.00006 0.00014 0.00021 2.68469 R7 2.83997 -0.00000 0.00002 0.00002 0.00004 2.84001 R8 2.08869 0.00000 0.00001 0.00003 0.00005 2.08873 R9 2.69401 -0.00000 0.00000 -0.00002 -0.00001 2.69400 R10 2.88217 -0.00000 -0.00000 -0.00000 -0.00000 2.88217 R11 2.08276 0.00000 0.00000 0.00001 0.00002 2.08277 R12 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R13 2.07443 0.00000 0.00000 0.00001 0.00001 2.07444 R14 2.69794 -0.00000 -0.00000 -0.00001 -0.00001 2.69793 R15 2.67238 -0.00001 0.00001 0.00001 0.00003 2.67240 R16 2.90327 -0.00001 -0.00002 -0.00004 -0.00006 2.90321 R17 2.65810 0.00000 0.00003 0.00005 0.00007 2.65817 R18 2.07543 0.00000 -0.00000 -0.00000 -0.00000 2.07543 R19 2.91064 0.00000 0.00005 0.00013 0.00019 2.91083 R20 2.69295 0.00003 -0.00010 -0.00012 -0.00022 2.69273 R21 2.07695 0.00000 0.00004 0.00007 0.00011 2.07707 R22 2.69959 0.00001 -0.00005 -0.00001 -0.00005 2.69954 R23 2.06720 0.00000 0.00001 0.00003 0.00005 2.06725 R24 2.70025 -0.00003 0.00010 0.00008 0.00018 2.70043 R25 2.69216 0.00002 0.00026 0.00045 0.00071 2.69287 R26 2.85511 0.00002 -0.00044 -0.00069 -0.00112 2.85399 R27 2.08456 0.00000 -0.00000 0.00000 -0.00000 2.08455 R28 2.65292 -0.00019 0.00058 0.00053 0.00111 2.65403 R29 2.63244 0.00012 -0.00038 -0.00042 -0.00080 2.63164 R30 2.62024 0.00026 -0.00070 -0.00055 -0.00124 2.61900 R31 2.05374 0.00003 0.00001 0.00013 0.00014 2.05388 R32 2.65400 -0.00001 0.00007 0.00024 0.00030 2.65431 R33 2.05171 -0.00009 0.00023 0.00008 0.00031 2.05202 R34 2.64262 -0.00010 -0.00013 -0.00042 -0.00055 2.64206 R35 2.58050 0.00004 0.00003 -0.00026 -0.00022 2.58028 R36 2.64371 0.00005 0.00018 0.00039 0.00056 2.64428 R37 2.04877 -0.00003 0.00002 -0.00002 -0.00000 2.04877 R38 2.05004 -0.00002 -0.00001 -0.00003 -0.00004 2.05000 R39 2.67907 0.00019 -0.00036 -0.00022 -0.00058 2.67849 R40 2.06280 0.00004 -0.00002 0.00003 0.00000 2.06281 R41 2.07560 -0.00007 0.00014 0.00008 0.00022 2.07582 R42 2.07547 -0.00005 0.00014 0.00008 0.00022 2.07568 R43 2.68824 0.00000 -0.00003 -0.00003 -0.00006 2.68818 R44 2.07097 -0.00000 0.00000 0.00000 0.00001 2.07098 R45 2.07909 -0.00000 0.00001 0.00001 0.00002 2.07911 R46 2.06381 -0.00000 0.00000 0.00000 0.00001 2.06382 R47 2.63040 -0.00000 -0.00000 -0.00001 -0.00001 2.63039 R48 2.65197 0.00000 0.00000 0.00000 0.00000 2.65197 R49 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R50 2.05536 0.00000 0.00000 0.00001 0.00001 2.05537 R51 2.64269 0.00000 -0.00001 -0.00001 -0.00001 2.64268 R52 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R53 2.65514 0.00000 -0.00000 -0.00000 -0.00001 2.65513 R54 2.57938 -0.00000 0.00001 0.00001 0.00003 2.57941 R55 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R56 2.05139 -0.00000 -0.00000 -0.00000 -0.00000 2.05138 R57 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R58 2.67997 0.00000 -0.00001 -0.00002 -0.00003 2.67994 R59 2.07527 -0.00000 0.00000 0.00001 0.00001 2.07528 R60 2.07529 -0.00000 0.00000 0.00000 0.00000 2.07529 R61 2.06280 -0.00000 0.00000 0.00000 0.00000 2.06280 A1 1.91375 0.00000 0.00005 0.00026 0.00031 1.91406 A2 1.92179 -0.00000 0.00001 0.00004 0.00005 1.92184 A3 1.92038 -0.00000 -0.00005 -0.00010 -0.00016 1.92022 A4 1.92363 -0.00000 0.00004 0.00003 0.00006 1.92370 A5 1.88560 -0.00000 -0.00001 -0.00013 -0.00015 1.88545 A6 1.89830 0.00000 -0.00003 -0.00010 -0.00012 1.89818 A7 1.94225 -0.00000 0.00008 0.00016 0.00023 1.94248 A8 1.93951 0.00000 0.00002 0.00003 0.00005 1.93957 A9 1.89918 0.00000 0.00005 0.00013 0.00018 1.89935 A10 1.89303 0.00000 0.00008 0.00016 0.00024 1.89326 A11 1.89630 -0.00000 -0.00005 -0.00010 -0.00015 1.89614 A12 1.89608 -0.00000 -0.00007 -0.00017 -0.00025 1.89583 A13 1.94016 -0.00000 -0.00002 -0.00004 -0.00007 1.94009 A14 1.96506 -0.00000 -0.00004 -0.00012 -0.00016 1.96490 A15 1.90083 -0.00000 0.00003 0.00004 0.00007 1.90090 A16 1.93620 0.00000 0.00000 0.00002 0.00002 1.93622 A17 1.86641 0.00000 0.00001 0.00003 0.00004 1.86645 A18 1.91032 -0.00000 -0.00001 -0.00003 -0.00004 1.91027 A19 1.95491 -0.00000 -0.00002 -0.00005 -0.00007 1.95484 A20 1.89519 0.00000 -0.00000 -0.00001 -0.00001 1.89518 A21 1.89147 0.00000 0.00003 0.00009 0.00012 1.89159 A22 1.91407 0.00000 -0.00000 0.00009 0.00009 1.91416 A23 1.90874 -0.00000 -0.00002 -0.00016 -0.00018 1.90856 A24 1.90688 -0.00000 0.00001 0.00003 0.00003 1.90692 A25 1.91086 0.00000 -0.00005 -0.00013 -0.00018 1.91068 A26 1.93136 0.00000 0.00003 0.00008 0.00011 1.93147 A27 1.97103 0.00000 0.00003 0.00010 0.00014 1.97116 A28 1.98660 -0.00000 0.00006 0.00015 0.00021 1.98681 A29 1.96115 0.00000 -0.00004 -0.00011 -0.00015 1.96101 A30 1.82400 -0.00000 0.00000 0.00000 0.00000 1.82400 A31 1.84415 -0.00000 -0.00002 -0.00008 -0.00010 1.84405 A32 1.91231 0.00000 0.00000 0.00002 0.00002 1.91234 A33 1.93730 0.00000 -0.00000 0.00001 0.00001 1.93731 A34 2.04028 -0.00000 0.00001 0.00005 0.00006 2.04034 A35 1.91045 0.00000 0.00021 0.00051 0.00072 1.91117 A36 1.88553 -0.00000 -0.00007 -0.00017 -0.00024 1.88529 A37 1.76832 -0.00000 -0.00009 -0.00018 -0.00027 1.76805 A38 1.92543 0.00000 -0.00006 -0.00013 -0.00018 1.92525 A39 1.93118 -0.00000 0.00001 -0.00007 -0.00006 1.93112 A40 1.93537 -0.00000 -0.00017 -0.00039 -0.00056 1.93482 A41 1.96071 -0.00000 -0.00010 -0.00037 -0.00046 1.96025 A42 1.91467 -0.00000 0.00001 0.00005 0.00005 1.91472 A43 1.78645 -0.00000 0.00010 0.00025 0.00035 1.78680 A44 1.97378 0.00000 0.00003 0.00010 0.00012 1.97391 A45 1.89021 0.00000 0.00014 0.00038 0.00052 1.89072 A46 1.89048 0.00001 0.00002 0.00013 0.00014 1.89062 A47 1.86701 0.00000 -0.00022 -0.00049 -0.00072 1.86629 A48 1.97044 -0.00002 -0.00008 -0.00016 -0.00023 1.97021 A49 1.86827 0.00003 0.00023 0.00084 0.00108 1.86934 A50 1.92113 0.00002 0.00007 0.00023 0.00031 1.92144 A51 1.90016 -0.00001 -0.00014 -0.00050 -0.00064 1.89952 A52 1.93407 -0.00001 0.00012 0.00004 0.00017 1.93424 A53 1.84331 -0.00002 -0.00041 -0.00111 -0.00153 1.84178 A54 2.08708 -0.00007 -0.00050 -0.00114 -0.00165 2.08544 A55 2.12174 0.00005 0.00065 0.00127 0.00191 2.12365 A56 2.07413 0.00003 -0.00013 -0.00007 -0.00020 2.07392 A57 2.10794 -0.00005 0.00020 0.00014 0.00034 2.10828 A58 2.08947 -0.00000 -0.00024 -0.00044 -0.00068 2.08879 A59 2.08568 0.00005 0.00005 0.00030 0.00035 2.08603 A60 2.09610 -0.00005 0.00005 -0.00015 -0.00011 2.09599 A61 2.11910 -0.00004 0.00048 0.00050 0.00098 2.12008 A62 2.06799 0.00009 -0.00052 -0.00035 -0.00087 2.06712 A63 2.08729 0.00012 -0.00023 0.00014 -0.00008 2.08721 A64 2.01793 -0.00016 -0.00003 -0.00054 -0.00057 2.01736 A65 2.17796 0.00004 0.00026 0.00039 0.00065 2.17861 A66 2.08943 -0.00011 0.00031 -0.00000 0.00031 2.08974 A67 2.11251 0.00006 -0.00008 0.00013 0.00005 2.11255 A68 2.08125 0.00004 -0.00023 -0.00013 -0.00036 2.08089 A69 2.11145 0.00006 -0.00020 -0.00006 -0.00026 2.11119 A70 2.07982 -0.00006 0.00041 0.00032 0.00073 2.08055 A71 2.09192 0.00000 -0.00021 -0.00026 -0.00047 2.09145 A72 2.06301 0.00003 0.00027 0.00014 0.00041 2.06342 A73 1.84892 0.00003 -0.00001 0.00001 -0.00000 1.84892 A74 1.94842 -0.00004 0.00030 0.00012 0.00041 1.94883 A75 1.94856 -0.00010 0.00028 0.00006 0.00034 1.94890 A76 1.90667 0.00000 -0.00008 0.00000 -0.00008 1.90658 A77 1.90685 0.00004 -0.00007 0.00005 -0.00001 1.90684 A78 1.90322 0.00007 -0.00041 -0.00023 -0.00064 1.90258 A79 1.98550 0.00000 -0.00000 -0.00001 -0.00001 1.98549 A80 1.94917 -0.00000 0.00001 0.00001 0.00001 1.94918 A81 1.93569 -0.00000 0.00001 0.00001 0.00003 1.93571 A82 1.85996 -0.00000 0.00001 0.00002 0.00003 1.85999 A83 1.89860 0.00000 -0.00001 -0.00000 -0.00001 1.89859 A84 1.91321 0.00000 -0.00001 -0.00002 -0.00003 1.91318 A85 1.90665 0.00000 -0.00002 -0.00002 -0.00004 1.90662 A86 2.11163 -0.00000 0.00001 -0.00000 0.00001 2.11164 A87 2.09794 0.00000 -0.00001 -0.00001 -0.00002 2.09792 A88 2.07361 0.00000 0.00000 0.00001 0.00001 2.07362 A89 2.11702 0.00000 -0.00000 0.00000 0.00000 2.11703 A90 2.08937 0.00000 0.00000 0.00001 0.00002 2.08938 A91 2.07680 -0.00000 -0.00000 -0.00001 -0.00002 2.07678 A92 2.08303 -0.00000 -0.00001 -0.00001 -0.00002 2.08302 A93 2.08548 -0.00000 0.00000 0.00000 0.00000 2.08549 A94 2.11467 0.00000 0.00000 0.00001 0.00001 2.11468 A95 2.08981 -0.00000 0.00001 0.00001 0.00002 2.08984 A96 2.17642 0.00000 -0.00001 -0.00001 -0.00001 2.17641 A97 2.01695 0.00000 -0.00000 -0.00001 -0.00001 2.01694 A98 2.09710 0.00000 -0.00001 -0.00000 -0.00001 2.09709 A99 2.06697 -0.00000 0.00001 0.00000 0.00001 2.06698 A100 2.11912 0.00000 -0.00000 0.00000 0.00000 2.11912 A101 2.10580 -0.00000 -0.00000 -0.00001 -0.00001 2.10579 A102 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A103 2.09582 0.00000 0.00000 0.00000 0.00001 2.09583 A104 2.06384 0.00000 -0.00001 0.00000 -0.00000 2.06383 A105 1.94770 -0.00000 0.00001 0.00001 0.00003 1.94773 A106 1.94775 -0.00000 0.00001 0.00000 0.00001 1.94775 A107 1.84885 -0.00000 0.00001 0.00001 0.00001 1.84887 A108 1.90441 0.00000 -0.00001 -0.00001 -0.00002 1.90439 A109 1.90695 0.00000 -0.00001 -0.00002 -0.00003 1.90692 A110 1.90696 0.00000 -0.00000 0.00000 -0.00000 1.90696 D1 -1.02123 0.00000 0.00017 0.00061 0.00078 -1.02045 D2 -3.14063 0.00000 0.00008 0.00038 0.00047 -3.14016 D3 1.05035 0.00000 0.00015 0.00054 0.00069 1.05104 D4 0.97346 -0.00000 -0.00017 -0.00064 -0.00081 0.97265 D5 -1.10685 -0.00000 -0.00019 -0.00078 -0.00097 -1.10782 D6 3.05549 -0.00000 -0.00022 -0.00083 -0.00105 3.05444 D7 3.09175 -0.00000 -0.00010 -0.00040 -0.00051 3.09124 D8 1.01144 -0.00000 -0.00013 -0.00055 -0.00067 1.01077 D9 -1.10940 -0.00000 -0.00016 -0.00060 -0.00075 -1.11015 D10 -1.11949 -0.00000 -0.00013 -0.00058 -0.00071 -1.12020 D11 3.08338 -0.00000 -0.00015 -0.00072 -0.00087 3.08251 D12 0.96254 -0.00000 -0.00018 -0.00077 -0.00095 0.96158 D13 2.93932 0.00001 0.00039 0.00117 0.00156 2.94088 D14 -1.35668 0.00000 0.00036 0.00102 0.00137 -1.35531 D15 0.74670 0.00000 0.00048 0.00129 0.00176 0.74846 D16 0.82583 0.00001 0.00030 0.00080 0.00110 0.82693 D17 2.81301 -0.00000 0.00027 0.00065 0.00092 2.81392 D18 -1.36680 0.00000 0.00039 0.00092 0.00130 -1.36550 D19 -1.23833 0.00001 0.00032 0.00100 0.00132 -1.23701 D20 0.74885 0.00000 0.00028 0.00085 0.00113 0.74999 D21 2.85223 0.00000 0.00040 0.00112 0.00152 2.85375 D22 1.04754 -0.00000 -0.00010 -0.00023 -0.00032 1.04721 D23 3.13482 -0.00000 -0.00011 -0.00026 -0.00037 3.13445 D24 -1.03557 -0.00000 -0.00007 -0.00014 -0.00020 -1.03577 D25 -1.05113 -0.00000 0.00000 -0.00023 -0.00023 -1.05136 D26 -3.14012 -0.00001 -0.00004 -0.00034 -0.00038 -3.14051 D27 1.03016 -0.00000 0.00006 -0.00013 -0.00006 1.03010 D28 2.08893 0.00001 0.00242 0.00651 0.00893 2.09787 D29 -1.05442 0.00001 0.00211 0.00567 0.00778 -1.04664 D30 -2.08028 0.00002 0.00245 0.00657 0.00901 -2.07126 D31 1.05956 0.00001 0.00214 0.00572 0.00786 1.06742 D32 0.00529 0.00001 0.00231 0.00626 0.00857 0.01386 D33 -3.13806 0.00001 0.00200 0.00542 0.00742 -3.13064 D34 1.00979 0.00000 0.00002 0.00021 0.00023 1.01002 D35 -1.09384 0.00000 0.00001 0.00021 0.00023 -1.09362 D36 3.12557 0.00000 0.00001 0.00019 0.00021 3.12578 D37 -0.95631 -0.00000 0.00003 0.00018 0.00020 -0.95611 D38 1.12852 0.00000 0.00005 0.00036 0.00041 1.12893 D39 -3.03701 0.00000 0.00006 0.00039 0.00045 -3.03656 D40 1.16317 -0.00000 0.00004 0.00021 0.00025 1.16342 D41 -3.03518 0.00000 0.00006 0.00039 0.00045 -3.03473 D42 -0.91752 0.00000 0.00007 0.00042 0.00049 -0.91703 D43 -3.01710 -0.00000 0.00001 0.00014 0.00015 -3.01695 D44 -0.93227 0.00000 0.00003 0.00032 0.00035 -0.93191 D45 1.18539 0.00000 0.00004 0.00035 0.00040 1.18579 D46 1.14946 -0.00000 -0.00018 -0.00029 -0.00047 1.14898 D47 -3.06372 -0.00000 -0.00019 -0.00034 -0.00054 -3.06426 D48 -0.96091 -0.00000 -0.00019 -0.00035 -0.00054 -0.96145 D49 -0.89544 0.00000 0.00020 0.00058 0.00078 -0.89467 D50 1.19988 -0.00000 0.00018 0.00051 0.00069 1.20057 D51 -2.98111 0.00000 0.00016 0.00047 0.00063 -2.98049 D52 0.62849 -0.00000 0.00002 -0.00025 -0.00023 0.62826 D53 -1.36766 0.00000 -0.00002 -0.00042 -0.00043 -1.36810 D54 2.81146 0.00000 -0.00011 -0.00053 -0.00064 2.81082 D55 -1.53163 0.00000 0.00005 -0.00016 -0.00011 -1.53174 D56 2.75540 0.00000 0.00001 -0.00033 -0.00031 2.75509 D57 0.65134 0.00000 -0.00008 -0.00044 -0.00052 0.65082 D58 2.66333 -0.00000 0.00007 -0.00014 -0.00007 2.66325 D59 0.66717 -0.00000 0.00003 -0.00031 -0.00028 0.66689 D60 -1.43688 -0.00000 -0.00006 -0.00042 -0.00049 -1.43737 D61 1.12610 0.00000 0.00008 0.00010 0.00018 1.12628 D62 -2.98100 -0.00000 0.00011 0.00017 0.00028 -2.98072 D63 -0.90932 -0.00000 0.00010 0.00016 0.00026 -0.90907 D64 -0.60674 -0.00000 -0.00022 -0.00035 -0.00057 -0.60732 D65 -2.70125 0.00000 -0.00009 0.00012 0.00003 -2.70122 D66 1.55238 -0.00000 -0.00033 -0.00051 -0.00084 1.55154 D67 1.46758 -0.00000 -0.00003 0.00018 0.00016 1.46774 D68 -0.62692 0.00000 0.00011 0.00065 0.00076 -0.62616 D69 -2.65648 0.00000 -0.00013 0.00002 -0.00011 -2.65658 D70 -2.76952 -0.00000 -0.00009 -0.00004 -0.00013 -2.76965 D71 1.41916 0.00000 0.00005 0.00043 0.00048 1.41964 D72 -0.61039 -0.00000 -0.00019 -0.00020 -0.00039 -0.61079 D73 2.83343 0.00001 0.00123 0.00323 0.00446 2.83789 D74 0.66816 0.00001 0.00118 0.00302 0.00420 0.67236 D75 -1.37373 0.00001 0.00129 0.00329 0.00458 -1.36915 D76 -1.71829 -0.00001 -0.00129 -0.00386 -0.00515 -1.72344 D77 0.35847 -0.00002 -0.00148 -0.00434 -0.00582 0.35265 D78 2.44745 -0.00001 -0.00133 -0.00394 -0.00527 2.44218 D79 0.04330 0.00003 0.00226 0.00640 0.00866 0.05196 D80 2.15912 0.00004 0.00216 0.00626 0.00842 2.16754 D81 -1.99120 0.00003 0.00242 0.00680 0.00923 -1.98197 D82 -0.46773 -0.00003 -0.00213 -0.00581 -0.00794 -0.47567 D83 -2.61448 -0.00001 -0.00194 -0.00546 -0.00739 -2.62187 D84 1.54554 0.00000 -0.00205 -0.00534 -0.00738 1.53816 D85 -3.06527 -0.00002 -0.00780 -0.02011 -0.02791 -3.09318 D86 0.10008 -0.00003 -0.00854 -0.02252 -0.03105 0.06903 D87 -0.98044 -0.00002 -0.00808 -0.02068 -0.02876 -1.00920 D88 2.18492 -0.00003 -0.00882 -0.02308 -0.03190 2.15302 D89 1.12241 -0.00003 -0.00813 -0.02112 -0.02925 1.09316 D90 -1.99542 -0.00005 -0.00887 -0.02352 -0.03239 -2.02781 D91 -3.12871 -0.00001 -0.00088 -0.00277 -0.00364 -3.13236 D92 0.02709 -0.00002 -0.00094 -0.00307 -0.00401 0.02308 D93 -0.01023 -0.00000 -0.00015 -0.00041 -0.00056 -0.01080 D94 -3.13762 -0.00001 -0.00022 -0.00071 -0.00093 -3.13855 D95 3.12382 0.00001 0.00084 0.00261 0.00345 3.12727 D96 -0.01769 0.00002 0.00132 0.00406 0.00538 -0.01231 D97 0.00582 0.00000 0.00011 0.00024 0.00035 0.00617 D98 -3.13569 0.00001 0.00060 0.00169 0.00228 -3.13341 D99 0.00880 -0.00000 0.00007 0.00019 0.00026 0.00906 D100 -3.13300 -0.00000 -0.00005 -0.00023 -0.00028 -3.13328 D101 3.13622 0.00000 0.00014 0.00048 0.00062 3.13684 D102 -0.00559 0.00000 0.00001 0.00006 0.00008 -0.00551 D103 -0.00282 0.00001 0.00004 0.00022 0.00026 -0.00256 D104 3.13699 0.00001 -0.00005 -0.00016 -0.00020 3.13678 D105 3.13897 0.00001 0.00016 0.00062 0.00079 3.13976 D106 -0.00440 0.00001 0.00008 0.00025 0.00032 -0.00408 D107 -0.00154 -0.00001 -0.00008 -0.00039 -0.00047 -0.00201 D108 3.13824 -0.00001 -0.00025 -0.00082 -0.00107 3.13717 D109 -3.14118 -0.00001 0.00002 0.00002 0.00004 -3.14113 D110 -0.00139 -0.00001 -0.00016 -0.00040 -0.00056 -0.00195 D111 -3.13491 -0.00006 -0.00037 -0.00250 -0.00286 -3.13778 D112 0.00479 -0.00006 -0.00046 -0.00290 -0.00336 0.00143 D113 -0.00002 0.00000 -0.00000 0.00016 0.00016 0.00014 D114 3.14149 -0.00001 -0.00049 -0.00130 -0.00178 3.13971 D115 -3.13984 0.00001 0.00017 0.00058 0.00075 -3.13909 D116 0.00168 -0.00000 -0.00031 -0.00088 -0.00120 0.00048 D117 -3.14099 -0.00003 -0.00041 -0.00121 -0.00162 3.14058 D118 -1.06726 -0.00003 -0.00036 -0.00114 -0.00150 -1.06875 D119 1.06817 -0.00004 -0.00047 -0.00131 -0.00178 1.06639 D120 -1.08391 0.00000 0.00019 0.00043 0.00062 -1.08329 D121 1.03695 0.00000 0.00019 0.00044 0.00063 1.03759 D122 3.11038 0.00000 0.00019 0.00044 0.00062 3.11100 D123 3.13998 -0.00000 -0.00030 -0.00082 -0.00112 3.13885 D124 -0.00108 -0.00000 -0.00028 -0.00079 -0.00107 -0.00215 D125 0.00012 -0.00000 0.00000 0.00001 0.00001 0.00013 D126 -3.14094 -0.00000 0.00002 0.00004 0.00007 -3.14087 D127 -3.14007 0.00000 0.00028 0.00077 0.00105 -3.13903 D128 0.00174 0.00001 0.00038 0.00105 0.00143 0.00316 D129 -0.00020 0.00000 -0.00002 -0.00006 -0.00008 -0.00028 D130 -3.14158 0.00000 0.00008 0.00022 0.00030 -3.14128 D131 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D132 -3.14130 -0.00000 -0.00002 -0.00007 -0.00009 -3.14139 D133 3.14099 0.00000 -0.00002 -0.00003 -0.00005 3.14093 D134 -0.00024 -0.00000 -0.00004 -0.00011 -0.00014 -0.00038 D135 0.00011 0.00000 0.00001 0.00004 0.00005 0.00016 D136 -3.14135 -0.00000 -0.00002 -0.00005 -0.00007 -3.14142 D137 3.14133 0.00000 0.00003 0.00011 0.00014 3.14147 D138 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D139 -0.00020 -0.00000 -0.00003 -0.00008 -0.00012 -0.00031 D140 3.14133 -0.00000 -0.00003 -0.00008 -0.00011 3.14122 D141 3.14127 -0.00000 -0.00000 -0.00000 -0.00001 3.14127 D142 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D143 -0.00045 0.00000 0.00020 0.00048 0.00068 0.00023 D144 3.14127 0.00000 0.00017 0.00039 0.00056 -3.14135 D145 0.00024 0.00000 0.00004 0.00010 0.00013 0.00037 D146 -3.14157 -0.00000 -0.00006 -0.00019 -0.00025 3.14136 D147 -3.14128 0.00000 0.00003 0.00009 0.00013 -3.14116 D148 0.00009 -0.00000 -0.00007 -0.00019 -0.00026 -0.00017 D149 -1.06765 -0.00000 -0.00016 -0.00039 -0.00055 -1.06820 D150 1.06821 -0.00000 -0.00016 -0.00038 -0.00054 1.06767 D151 -3.14129 -0.00000 -0.00015 -0.00038 -0.00053 3.14136 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.134449 0.001800 NO RMS Displacement 0.019217 0.001200 NO Predicted change in Energy=-4.450298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216248 -1.225217 -0.020465 2 8 0 1.075799 -0.727176 -0.356250 3 6 0 1.832969 -0.428210 0.809466 4 8 0 2.012409 -1.585127 1.614243 5 6 0 0.776568 -2.141129 2.056844 6 6 0 -0.075819 -2.483347 0.839267 7 1 0 0.420368 -3.273084 0.260334 8 8 0 -1.368968 -2.909974 1.268261 9 6 0 -2.189382 -3.341589 0.200309 10 6 0 -2.278308 -2.337697 -0.959235 11 6 0 -1.003355 -1.538497 -1.288527 12 8 0 -1.529972 -0.362114 -1.904568 13 6 0 -2.900244 -0.229322 -1.521453 14 8 0 -3.182387 -1.291634 -0.614519 15 6 0 -3.202481 1.100634 -0.872788 16 6 0 -4.496032 1.355674 -0.388877 17 6 0 -4.806091 2.570725 0.201266 18 6 0 -3.825556 3.570287 0.312280 19 6 0 -2.536606 3.329847 -0.173043 20 6 0 -2.235517 2.096616 -0.761689 21 1 0 -1.236405 1.908996 -1.140366 22 1 0 -1.762873 4.086068 -0.103249 23 8 0 -4.232111 4.732102 0.903282 24 6 0 -3.288326 5.780744 1.039779 25 1 0 -3.818913 6.599673 1.529066 26 1 0 -2.434726 5.479509 1.662090 27 1 0 -2.916972 6.121627 0.063876 28 1 0 -5.800420 2.776774 0.585968 29 1 0 -5.260674 0.587129 -0.465937 30 1 0 -3.506739 -0.368190 -2.432335 31 1 0 -0.354569 -2.043683 -2.010032 32 1 0 -2.631067 -2.877051 -1.849605 33 8 0 -1.734450 -4.543306 -0.372025 34 6 0 -1.785552 -5.655339 0.513608 35 1 0 -1.140641 -5.507132 1.387195 36 1 0 -2.814478 -5.835005 0.859306 37 1 0 -1.440201 -6.521915 -0.054302 38 1 0 -3.182308 -3.471573 0.651302 39 1 0 0.231622 -1.429302 2.698004 40 1 0 1.019838 -3.027372 2.648646 41 6 0 3.184008 0.081337 0.392727 42 6 0 3.615593 1.352280 0.761430 43 6 0 4.872876 1.831731 0.379916 44 6 0 5.712877 1.018141 -0.386976 45 6 0 5.285317 -0.266133 -0.763745 46 6 0 4.036220 -0.725477 -0.376829 47 1 0 3.707069 -1.717563 -0.668675 48 1 0 5.954265 -0.879512 -1.359298 49 8 0 6.958000 1.374440 -0.818077 50 6 0 7.446741 2.659350 -0.469753 51 1 0 6.811970 3.457432 -0.877379 52 1 0 7.523090 2.781330 0.618974 53 1 0 8.442695 2.730802 -0.910811 54 1 0 5.179333 2.826062 0.683444 55 1 0 2.967242 1.989696 1.358370 56 1 0 1.284895 0.329822 1.398287 57 1 0 -0.769889 -0.473683 0.563280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1466585 0.0875539 0.0599275 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3133.4249808508 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000198 -0.000021 -0.002027 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.82033833 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023009 -0.000020316 0.000080075 2 8 -0.000040794 -0.000017923 -0.000049774 3 6 0.000057672 0.000011161 0.000030308 4 8 -0.000017446 -0.000001423 -0.000009241 5 6 0.000010601 -0.000002786 0.000008141 6 6 0.000009682 0.000020600 0.000009134 7 1 0.000005126 0.000005530 -0.000010964 8 8 -0.000021435 -0.000013195 -0.000007737 9 6 0.000010745 0.000008889 -0.000003857 10 6 -0.000033573 0.000070305 0.000040186 11 6 0.000006516 0.000100191 -0.000017925 12 8 0.000077339 -0.000148978 -0.000064503 13 6 -0.000026314 0.000325892 0.000138442 14 8 -0.000002090 -0.000133989 0.000032441 15 6 -0.000012084 -0.000347016 -0.000717443 16 6 -0.000400682 0.000890077 0.000374104 17 6 0.000445767 -0.000895958 -0.000139444 18 6 -0.000143885 0.000317254 0.000031207 19 6 0.000055973 -0.000071728 0.000248327 20 6 0.000217699 -0.000268152 0.000166958 21 1 -0.000064757 0.000064064 -0.000047319 22 1 -0.000002631 -0.000010374 -0.000019643 23 8 -0.000097670 0.000130090 -0.000283804 24 6 0.000144834 -0.000158479 0.000569073 25 1 0.000018168 -0.000037932 0.000008215 26 1 -0.000058350 -0.000009204 -0.000148214 27 1 0.000011440 0.000027591 -0.000152745 28 1 -0.000101570 0.000209435 0.000090454 29 1 -0.000025938 -0.000004414 -0.000046395 30 1 0.000009996 -0.000016227 -0.000060405 31 1 -0.000005592 0.000005796 -0.000009662 32 1 0.000008121 -0.000009645 -0.000001210 33 8 -0.000008947 -0.000018073 0.000004635 34 6 0.000018812 0.000021411 -0.000012605 35 1 -0.000002015 -0.000002021 0.000001444 36 1 -0.000000574 -0.000002146 0.000004287 37 1 -0.000000299 -0.000002618 0.000001790 38 1 0.000001802 -0.000004531 0.000000791 39 1 -0.000001511 -0.000000778 -0.000003725 40 1 0.000003059 -0.000000741 0.000002010 41 6 -0.000016403 0.000000859 -0.000017089 42 6 0.000013319 0.000004838 0.000001488 43 6 0.000004760 -0.000001503 -0.000007015 44 6 -0.000004101 0.000003302 0.000028308 45 6 -0.000000215 0.000000226 -0.000007030 46 6 -0.000002430 -0.000003625 0.000003150 47 1 -0.000004176 -0.000002765 0.000000796 48 1 0.000000120 -0.000000402 0.000001139 49 8 -0.000001204 0.000004267 -0.000024528 50 6 0.000005583 -0.000014111 0.000011306 51 1 -0.000001453 0.000002184 -0.000001265 52 1 -0.000002671 0.000001295 -0.000000644 53 1 -0.000001192 0.000000771 -0.000001679 54 1 -0.000002185 -0.000001238 0.000000246 55 1 -0.000002405 -0.000001734 0.000000634 56 1 -0.000011794 -0.000005184 -0.000005581 57 1 0.000004259 0.000003185 -0.000017646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895958 RMS 0.000151333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646264 RMS 0.000064827 Search for a local minimum. Step number 8 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.81D-06 DEPred=-4.45D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 8.4853D-01 2.4432D-01 Trust test= 1.31D+00 RLast= 8.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00369 0.00638 0.00718 0.00766 Eigenvalues --- 0.00938 0.01146 0.01303 0.01392 0.01450 Eigenvalues --- 0.01485 0.01555 0.01607 0.01650 0.01822 Eigenvalues --- 0.02062 0.02082 0.02088 0.02108 0.02118 Eigenvalues --- 0.02120 0.02128 0.02138 0.02139 0.02144 Eigenvalues --- 0.02151 0.02152 0.02157 0.02163 0.02189 Eigenvalues --- 0.02195 0.02280 0.02716 0.03457 0.04000 Eigenvalues --- 0.04145 0.04182 0.04781 0.05109 0.05372 Eigenvalues --- 0.05508 0.05896 0.06196 0.06390 0.06537 Eigenvalues --- 0.06569 0.06689 0.06903 0.07008 0.07201 Eigenvalues --- 0.07527 0.08723 0.09122 0.09643 0.09874 Eigenvalues --- 0.09953 0.09984 0.10029 0.10073 0.10245 Eigenvalues --- 0.10568 0.10644 0.11287 0.11386 0.12468 Eigenvalues --- 0.14418 0.14933 0.15580 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16070 0.16188 0.16476 0.17209 0.17505 Eigenvalues --- 0.17564 0.18745 0.18869 0.19901 0.20435 Eigenvalues --- 0.20933 0.21853 0.22000 0.22971 0.23249 Eigenvalues --- 0.23609 0.23725 0.24001 0.24995 0.25000 Eigenvalues --- 0.25000 0.25001 0.25273 0.25369 0.25477 Eigenvalues --- 0.28338 0.29007 0.29197 0.30529 0.31090 Eigenvalues --- 0.32101 0.33115 0.33301 0.33364 0.33446 Eigenvalues --- 0.33568 0.33662 0.33801 0.33871 0.33885 Eigenvalues --- 0.33887 0.33938 0.34142 0.34375 0.34459 Eigenvalues --- 0.34572 0.34631 0.34797 0.34825 0.34921 Eigenvalues --- 0.35088 0.35145 0.35332 0.35350 0.35366 Eigenvalues --- 0.35457 0.35535 0.35852 0.36866 0.37589 Eigenvalues --- 0.37957 0.38646 0.39328 0.40047 0.40906 Eigenvalues --- 0.40929 0.41489 0.41744 0.41752 0.41812 Eigenvalues --- 0.41895 0.42056 0.42343 0.42721 0.43661 Eigenvalues --- 0.44573 0.45224 0.45593 0.46152 0.46366 Eigenvalues --- 0.46461 0.47500 0.48068 0.51975 0.78846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-4.99563123D-06. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.34491 0.94281 -1.28772 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01247170 RMS(Int)= 0.00006233 Iteration 2 RMS(Cart)= 0.00013204 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69256 -0.00004 0.00013 -0.00008 0.00005 2.69261 R2 2.89181 0.00001 -0.00008 0.00005 -0.00003 2.89178 R3 2.88185 -0.00002 0.00000 -0.00004 -0.00004 2.88181 R4 2.08048 0.00001 -0.00001 0.00001 -0.00000 2.08048 R5 2.68686 0.00003 -0.00025 0.00009 -0.00016 2.68669 R6 2.68469 -0.00000 0.00014 -0.00004 0.00011 2.68480 R7 2.84001 -0.00001 0.00004 -0.00004 0.00000 2.84001 R8 2.08873 0.00000 0.00003 -0.00000 0.00003 2.08876 R9 2.69400 -0.00001 -0.00000 -0.00002 -0.00002 2.69397 R10 2.88217 -0.00000 -0.00000 -0.00000 -0.00000 2.88217 R11 2.08277 0.00000 0.00001 0.00000 0.00001 2.08278 R12 2.06563 0.00000 -0.00000 0.00000 -0.00000 2.06563 R13 2.07444 -0.00000 0.00001 -0.00000 0.00001 2.07445 R14 2.69793 0.00001 -0.00001 0.00001 0.00000 2.69793 R15 2.67240 -0.00001 0.00003 -0.00003 -0.00000 2.67240 R16 2.90321 -0.00000 -0.00005 0.00002 -0.00003 2.90318 R17 2.65817 -0.00001 0.00005 -0.00002 0.00004 2.65821 R18 2.07543 0.00000 -0.00000 0.00000 -0.00000 2.07542 R19 2.91083 -0.00003 0.00013 -0.00002 0.00011 2.91094 R20 2.69273 0.00007 -0.00019 0.00015 -0.00004 2.69269 R21 2.07707 -0.00001 0.00009 -0.00003 0.00005 2.07712 R22 2.69954 0.00005 -0.00007 0.00013 0.00007 2.69960 R23 2.06725 0.00000 0.00003 -0.00000 0.00003 2.06728 R24 2.70043 -0.00009 0.00016 -0.00020 -0.00005 2.70038 R25 2.69287 -0.00007 0.00054 -0.00025 0.00029 2.69316 R26 2.85399 0.00014 -0.00088 0.00047 -0.00041 2.85357 R27 2.08455 0.00001 -0.00001 0.00003 0.00002 2.08457 R28 2.65403 -0.00052 0.00093 -0.00084 0.00010 2.65413 R29 2.63164 0.00031 -0.00062 0.00048 -0.00015 2.63149 R30 2.61900 0.00065 -0.00111 0.00109 -0.00002 2.61898 R31 2.05388 0.00005 0.00008 0.00004 0.00012 2.05400 R32 2.65431 0.00004 0.00023 -0.00031 -0.00009 2.65422 R33 2.05202 -0.00020 0.00031 -0.00036 -0.00005 2.05197 R34 2.64206 -0.00001 -0.00043 0.00012 -0.00031 2.64176 R35 2.58028 0.00005 -0.00029 0.00107 0.00078 2.58106 R36 2.64428 -0.00007 0.00043 -0.00024 0.00019 2.64447 R37 2.04877 -0.00001 0.00003 -0.00010 -0.00007 2.04870 R38 2.05000 0.00000 -0.00004 0.00002 -0.00002 2.04998 R39 2.67849 0.00035 -0.00056 0.00116 0.00060 2.67909 R40 2.06281 0.00004 0.00004 -0.00004 -0.00000 2.06281 R41 2.07582 -0.00012 0.00022 -0.00032 -0.00010 2.07572 R42 2.07568 -0.00011 0.00021 -0.00031 -0.00010 2.07558 R43 2.68818 0.00002 -0.00005 0.00004 -0.00001 2.68817 R44 2.07098 -0.00000 0.00001 -0.00001 0.00000 2.07098 R45 2.07911 -0.00000 0.00001 -0.00001 0.00000 2.07911 R46 2.06382 -0.00000 0.00001 -0.00000 0.00000 2.06382 R47 2.63039 0.00000 -0.00001 0.00000 -0.00000 2.63039 R48 2.65197 -0.00000 0.00000 -0.00000 0.00000 2.65198 R49 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R50 2.05537 -0.00000 0.00001 -0.00000 0.00000 2.05538 R51 2.64268 0.00000 -0.00001 0.00001 -0.00000 2.64268 R52 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R53 2.65513 0.00000 -0.00001 0.00001 0.00000 2.65513 R54 2.57941 -0.00002 0.00003 -0.00003 -0.00000 2.57941 R55 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R56 2.05138 0.00000 -0.00000 0.00000 -0.00000 2.05138 R57 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R58 2.67994 0.00001 -0.00003 0.00002 -0.00000 2.67994 R59 2.07528 -0.00000 0.00001 -0.00001 0.00000 2.07529 R60 2.07529 -0.00000 0.00000 -0.00000 -0.00000 2.07529 R61 2.06280 -0.00000 0.00000 -0.00000 -0.00000 2.06280 A1 1.91406 0.00001 0.00017 0.00014 0.00031 1.91437 A2 1.92184 0.00000 0.00003 0.00001 0.00004 1.92188 A3 1.92022 0.00000 -0.00012 0.00005 -0.00007 1.92015 A4 1.92370 -0.00001 0.00006 -0.00007 -0.00001 1.92369 A5 1.88545 -0.00001 -0.00007 -0.00011 -0.00018 1.88527 A6 1.89818 0.00000 -0.00008 -0.00003 -0.00010 1.89807 A7 1.94248 -0.00001 0.00017 -0.00004 0.00013 1.94261 A8 1.93957 0.00000 0.00004 -0.00003 0.00001 1.93958 A9 1.89935 0.00000 0.00012 0.00000 0.00013 1.89948 A10 1.89326 -0.00000 0.00017 -0.00005 0.00012 1.89339 A11 1.89614 0.00000 -0.00011 0.00004 -0.00007 1.89607 A12 1.89583 -0.00000 -0.00018 0.00002 -0.00016 1.89568 A13 1.94009 0.00000 -0.00005 0.00002 -0.00003 1.94006 A14 1.96490 -0.00000 -0.00010 -0.00002 -0.00012 1.96478 A15 1.90090 -0.00000 0.00006 -0.00004 0.00002 1.90092 A16 1.93622 -0.00000 0.00001 0.00001 0.00002 1.93624 A17 1.86645 0.00000 0.00003 0.00001 0.00003 1.86649 A18 1.91027 0.00000 -0.00003 -0.00001 -0.00003 1.91024 A19 1.95484 -0.00000 -0.00005 0.00002 -0.00003 1.95481 A20 1.89518 -0.00000 -0.00001 0.00000 -0.00001 1.89517 A21 1.89159 -0.00000 0.00008 0.00002 0.00010 1.89168 A22 1.91416 0.00001 0.00003 0.00009 0.00013 1.91429 A23 1.90856 -0.00001 -0.00009 -0.00012 -0.00021 1.90835 A24 1.90692 -0.00000 0.00002 0.00002 0.00003 1.90695 A25 1.91068 0.00001 -0.00012 0.00001 -0.00011 1.91057 A26 1.93147 -0.00000 0.00008 -0.00002 0.00006 1.93153 A27 1.97116 0.00001 0.00009 0.00002 0.00010 1.97126 A28 1.98681 -0.00001 0.00014 -0.00001 0.00013 1.98695 A29 1.96101 0.00000 -0.00009 0.00000 -0.00009 1.96092 A30 1.82400 0.00000 0.00000 -0.00000 0.00000 1.82400 A31 1.84405 0.00000 -0.00006 -0.00000 -0.00007 1.84399 A32 1.91234 0.00000 0.00001 -0.00000 0.00001 1.91235 A33 1.93731 0.00000 0.00000 0.00001 0.00002 1.93733 A34 2.04034 -0.00000 0.00002 0.00004 0.00007 2.04041 A35 1.91117 0.00001 0.00049 -0.00003 0.00046 1.91163 A36 1.88529 -0.00000 -0.00016 0.00001 -0.00015 1.88514 A37 1.76805 -0.00002 -0.00020 0.00002 -0.00019 1.76787 A38 1.92525 0.00001 -0.00013 0.00004 -0.00008 1.92516 A39 1.93112 -0.00001 -0.00001 -0.00010 -0.00011 1.93101 A40 1.93482 0.00002 -0.00039 0.00007 -0.00032 1.93450 A41 1.96025 -0.00001 -0.00027 -0.00011 -0.00038 1.95987 A42 1.91472 -0.00000 0.00003 0.00003 0.00006 1.91478 A43 1.78680 -0.00002 0.00024 -0.00000 0.00023 1.78703 A44 1.97391 0.00000 0.00008 -0.00001 0.00007 1.97398 A45 1.89072 0.00001 0.00033 0.00002 0.00035 1.89107 A46 1.89062 0.00001 0.00008 0.00004 0.00010 1.89072 A47 1.86629 0.00003 -0.00050 0.00008 -0.00043 1.86586 A48 1.97021 -0.00002 -0.00024 0.00009 -0.00014 1.97007 A49 1.86934 0.00003 0.00067 0.00020 0.00087 1.87021 A50 1.92144 0.00001 0.00021 0.00001 0.00023 1.92166 A51 1.89952 -0.00001 -0.00036 -0.00006 -0.00042 1.89910 A52 1.93424 -0.00003 0.00019 -0.00030 -0.00011 1.93413 A53 1.84178 -0.00001 -0.00100 -0.00004 -0.00106 1.84072 A54 2.08544 0.00005 -0.00118 0.00029 -0.00090 2.08454 A55 2.12365 -0.00014 0.00143 -0.00059 0.00083 2.12448 A56 2.07392 0.00009 -0.00021 0.00031 0.00010 2.07402 A57 2.10828 -0.00011 0.00027 -0.00021 0.00006 2.10835 A58 2.08879 0.00007 -0.00053 0.00029 -0.00024 2.08855 A59 2.08603 0.00004 0.00026 -0.00008 0.00019 2.08622 A60 2.09599 -0.00008 0.00002 -0.00036 -0.00034 2.09565 A61 2.12008 -0.00011 0.00080 -0.00070 0.00010 2.12018 A62 2.06712 0.00019 -0.00082 0.00106 0.00024 2.06736 A63 2.08721 0.00015 -0.00018 0.00063 0.00045 2.08765 A64 2.01736 -0.00002 -0.00035 -0.00013 -0.00049 2.01687 A65 2.17861 -0.00013 0.00054 -0.00049 0.00004 2.17866 A66 2.08974 -0.00017 0.00032 -0.00048 -0.00017 2.08957 A67 2.11255 0.00007 -0.00002 0.00018 0.00016 2.11271 A68 2.08089 0.00010 -0.00030 0.00031 0.00001 2.08090 A69 2.11119 0.00013 -0.00021 0.00011 -0.00010 2.11109 A70 2.08055 -0.00016 0.00067 -0.00064 0.00003 2.08058 A71 2.09145 0.00004 -0.00046 0.00053 0.00007 2.09152 A72 2.06342 -0.00011 0.00045 -0.00060 -0.00014 2.06328 A73 1.84892 0.00007 0.00027 -0.00050 -0.00023 1.84869 A74 1.94883 -0.00013 0.00030 -0.00051 -0.00022 1.94862 A75 1.94890 -0.00013 0.00031 -0.00051 -0.00019 1.94871 A76 1.90658 0.00003 -0.00008 0.00027 0.00019 1.90678 A77 1.90684 0.00003 -0.00008 0.00025 0.00018 1.90701 A78 1.90258 0.00013 -0.00071 0.00098 0.00027 1.90285 A79 1.98549 0.00000 -0.00001 0.00000 -0.00000 1.98549 A80 1.94918 -0.00000 0.00001 -0.00001 -0.00000 1.94918 A81 1.93571 -0.00000 0.00002 -0.00002 0.00000 1.93572 A82 1.85999 -0.00000 0.00003 -0.00002 0.00001 1.86000 A83 1.89859 0.00000 -0.00001 0.00002 0.00001 1.89860 A84 1.91318 0.00000 -0.00002 0.00002 -0.00001 1.91317 A85 1.90662 0.00000 -0.00003 0.00002 -0.00001 1.90661 A86 2.11164 -0.00001 0.00001 -0.00003 -0.00002 2.11162 A87 2.09792 0.00001 -0.00002 0.00004 0.00001 2.09793 A88 2.07362 -0.00000 0.00001 -0.00000 0.00000 2.07363 A89 2.11703 0.00000 -0.00000 0.00000 0.00000 2.11703 A90 2.08938 -0.00000 0.00001 -0.00000 0.00001 2.08939 A91 2.07678 -0.00000 -0.00001 -0.00000 -0.00001 2.07676 A92 2.08302 0.00000 -0.00001 0.00001 -0.00001 2.08301 A93 2.08549 -0.00000 0.00000 -0.00000 0.00000 2.08549 A94 2.11468 -0.00000 0.00001 -0.00000 0.00001 2.11469 A95 2.08984 -0.00000 0.00002 -0.00001 0.00001 2.08984 A96 2.17641 0.00000 -0.00001 0.00001 -0.00001 2.17640 A97 2.01694 0.00000 -0.00001 0.00001 -0.00000 2.01694 A98 2.09709 0.00000 -0.00001 0.00001 0.00000 2.09709 A99 2.06698 -0.00000 0.00001 -0.00001 -0.00000 2.06698 A100 2.11912 -0.00000 0.00000 0.00000 0.00000 2.11912 A101 2.10579 -0.00000 -0.00001 -0.00000 -0.00001 2.10578 A102 2.08157 0.00000 0.00000 0.00000 0.00001 2.08157 A103 2.09583 -0.00000 0.00001 -0.00000 0.00000 2.09583 A104 2.06383 0.00000 -0.00001 0.00001 0.00000 2.06383 A105 1.94773 -0.00000 0.00002 -0.00001 0.00001 1.94774 A106 1.94775 -0.00000 0.00001 -0.00001 -0.00000 1.94775 A107 1.84887 -0.00000 0.00001 -0.00001 0.00000 1.84887 A108 1.90439 0.00000 -0.00001 0.00001 -0.00000 1.90439 A109 1.90692 0.00000 -0.00002 0.00001 -0.00001 1.90691 A110 1.90696 0.00000 -0.00000 0.00001 0.00000 1.90696 D1 -1.02045 0.00001 0.00047 0.00019 0.00066 -1.01978 D2 -3.14016 0.00001 0.00027 0.00018 0.00045 -3.13971 D3 1.05104 0.00001 0.00041 0.00018 0.00059 1.05163 D4 0.97265 0.00000 -0.00049 -0.00020 -0.00069 0.97196 D5 -1.10782 0.00000 -0.00057 -0.00028 -0.00086 -1.10868 D6 3.05444 0.00000 -0.00064 -0.00025 -0.00088 3.05355 D7 3.09124 0.00000 -0.00030 -0.00014 -0.00044 3.09081 D8 1.01077 0.00000 -0.00039 -0.00022 -0.00061 1.01016 D9 -1.11015 0.00000 -0.00045 -0.00018 -0.00063 -1.11079 D10 -1.12020 -0.00000 -0.00040 -0.00028 -0.00068 -1.12088 D11 3.08251 -0.00000 -0.00049 -0.00036 -0.00085 3.08166 D12 0.96158 -0.00000 -0.00055 -0.00032 -0.00087 0.96071 D13 2.94088 0.00001 0.00101 0.00012 0.00113 2.94201 D14 -1.35531 -0.00001 0.00090 0.00010 0.00099 -1.35431 D15 0.74846 0.00000 0.00115 0.00007 0.00122 0.74968 D16 0.82693 0.00001 0.00074 -0.00002 0.00072 0.82764 D17 2.81392 -0.00001 0.00063 -0.00004 0.00058 2.81450 D18 -1.36550 -0.00000 0.00088 -0.00007 0.00081 -1.36469 D19 -1.23701 0.00002 0.00083 0.00017 0.00101 -1.23600 D20 0.74999 -0.00000 0.00073 0.00015 0.00087 0.75086 D21 2.85375 0.00001 0.00098 0.00012 0.00110 2.85485 D22 1.04721 -0.00000 -0.00022 0.00000 -0.00022 1.04700 D23 3.13445 0.00000 -0.00025 0.00003 -0.00022 3.13423 D24 -1.03577 0.00000 -0.00014 0.00003 -0.00011 -1.03588 D25 -1.05136 -0.00001 -0.00009 -0.00024 -0.00032 -1.05168 D26 -3.14051 -0.00001 -0.00019 -0.00025 -0.00044 -3.14095 D27 1.03010 -0.00001 0.00004 -0.00030 -0.00027 1.02983 D28 2.09787 0.00001 0.00587 0.00026 0.00612 2.10399 D29 -1.04664 0.00001 0.00511 0.00021 0.00532 -1.04131 D30 -2.07126 0.00001 0.00593 0.00024 0.00617 -2.06509 D31 1.06742 0.00001 0.00517 0.00020 0.00537 1.07279 D32 0.01386 0.00001 0.00561 0.00030 0.00591 0.01978 D33 -3.13064 0.00001 0.00486 0.00026 0.00512 -3.12553 D34 1.01002 0.00001 0.00011 0.00017 0.00028 1.01030 D35 -1.09362 0.00001 0.00010 0.00020 0.00030 -1.09332 D36 3.12578 0.00001 0.00009 0.00018 0.00027 3.12605 D37 -0.95611 0.00000 0.00011 0.00010 0.00021 -0.95590 D38 1.12893 0.00001 0.00021 0.00023 0.00044 1.12937 D39 -3.03656 0.00001 0.00024 0.00023 0.00047 -3.03609 D40 1.16342 -0.00000 0.00014 0.00009 0.00023 1.16364 D41 -3.03473 0.00001 0.00024 0.00022 0.00046 -3.03427 D42 -0.91703 0.00001 0.00027 0.00021 0.00049 -0.91655 D43 -3.01695 -0.00000 0.00007 0.00010 0.00017 -3.01677 D44 -0.93191 0.00000 0.00017 0.00024 0.00041 -0.93151 D45 1.18579 0.00001 0.00020 0.00023 0.00043 1.18622 D46 1.14898 0.00000 -0.00037 0.00021 -0.00016 1.14883 D47 -3.06426 -0.00000 -0.00040 0.00017 -0.00023 -3.06449 D48 -0.96145 0.00000 -0.00040 0.00018 -0.00022 -0.96167 D49 -0.89467 0.00000 0.00050 0.00006 0.00056 -0.89411 D50 1.20057 0.00000 0.00045 0.00005 0.00050 1.20107 D51 -2.98049 0.00000 0.00040 0.00007 0.00047 -2.98001 D52 0.62826 -0.00001 -0.00006 -0.00034 -0.00041 0.62785 D53 -1.36810 0.00000 -0.00018 -0.00037 -0.00054 -1.36864 D54 2.81082 0.00000 -0.00035 -0.00024 -0.00059 2.81023 D55 -1.53174 -0.00001 0.00001 -0.00034 -0.00033 -1.53207 D56 2.75509 0.00000 -0.00011 -0.00036 -0.00047 2.75462 D57 0.65082 0.00000 -0.00028 -0.00024 -0.00052 0.65030 D58 2.66325 -0.00001 0.00004 -0.00035 -0.00032 2.66294 D59 0.66689 0.00000 -0.00008 -0.00038 -0.00045 0.66644 D60 -1.43737 0.00000 -0.00025 -0.00025 -0.00050 -1.43787 D61 1.12628 0.00000 0.00015 -0.00012 0.00003 1.12631 D62 -2.98072 -0.00000 0.00023 -0.00013 0.00010 -2.98062 D63 -0.90907 -0.00000 0.00020 -0.00013 0.00008 -0.90899 D64 -0.60732 -0.00000 -0.00045 0.00027 -0.00018 -0.60749 D65 -2.70122 0.00001 -0.00008 0.00037 0.00028 -2.70093 D66 1.55154 0.00001 -0.00064 0.00035 -0.00029 1.55125 D67 1.46774 0.00000 0.00003 0.00027 0.00030 1.46804 D68 -0.62616 0.00002 0.00039 0.00036 0.00076 -0.62540 D69 -2.65658 0.00001 -0.00017 0.00035 0.00018 -2.65640 D70 -2.76965 -0.00001 -0.00014 0.00018 0.00004 -2.76960 D71 1.41964 0.00001 0.00023 0.00028 0.00050 1.42014 D72 -0.61079 0.00000 -0.00033 0.00026 -0.00007 -0.61086 D73 2.83789 0.00001 0.00296 0.00006 0.00302 2.84091 D74 0.67236 0.00001 0.00281 0.00002 0.00282 0.67518 D75 -1.36915 0.00001 0.00306 -0.00000 0.00306 -1.36609 D76 -1.72344 -0.00002 -0.00328 -0.00057 -0.00385 -1.72729 D77 0.35265 -0.00001 -0.00372 -0.00054 -0.00427 0.34838 D78 2.44218 -0.00002 -0.00336 -0.00055 -0.00391 2.43826 D79 0.05196 0.00004 0.00561 0.00060 0.00621 0.05817 D80 2.16754 0.00005 0.00539 0.00072 0.00611 2.17365 D81 -1.98197 0.00002 0.00595 0.00053 0.00648 -1.97549 D82 -0.47567 -0.00003 -0.00521 -0.00036 -0.00557 -0.48124 D83 -2.62187 -0.00002 -0.00473 -0.00053 -0.00525 -2.62712 D84 1.53816 0.00002 -0.00487 -0.00012 -0.00499 1.53317 D85 -3.09318 -0.00002 -0.01850 0.00037 -0.01812 -3.11131 D86 0.06903 -0.00003 -0.02052 0.00011 -0.02041 0.04863 D87 -1.00920 0.00001 -0.01914 0.00054 -0.01861 -1.02781 D88 2.15302 -0.00000 -0.02116 0.00028 -0.02089 2.13212 D89 1.09316 -0.00002 -0.01933 0.00027 -0.01906 1.07410 D90 -2.02781 -0.00003 -0.02135 0.00001 -0.02134 -2.04915 D91 -3.13236 -0.00001 -0.00235 -0.00030 -0.00264 -3.13500 D92 0.02308 -0.00002 -0.00254 -0.00042 -0.00296 0.02012 D93 -0.01080 -0.00000 -0.00036 -0.00006 -0.00042 -0.01121 D94 -3.13855 -0.00001 -0.00056 -0.00018 -0.00073 -3.13929 D95 3.12727 0.00001 0.00224 0.00023 0.00247 3.12974 D96 -0.01231 0.00002 0.00345 0.00040 0.00385 -0.00846 D97 0.00617 0.00000 0.00024 -0.00003 0.00021 0.00638 D98 -3.13341 0.00001 0.00145 0.00014 0.00160 -3.13181 D99 0.00906 0.00000 0.00018 0.00003 0.00021 0.00927 D100 -3.13328 -0.00000 -0.00018 -0.00005 -0.00022 -3.13351 D101 3.13684 0.00001 0.00037 0.00015 0.00053 3.13736 D102 -0.00551 0.00000 0.00001 0.00008 0.00009 -0.00542 D103 -0.00256 0.00000 0.00011 0.00008 0.00019 -0.00237 D104 3.13678 -0.00000 -0.00020 -0.00001 -0.00021 3.13657 D105 3.13976 0.00001 0.00046 0.00015 0.00062 3.14038 D106 -0.00408 0.00000 0.00015 0.00006 0.00021 -0.00387 D107 -0.00201 -0.00001 -0.00023 -0.00016 -0.00039 -0.00240 D108 3.13717 -0.00001 -0.00061 -0.00012 -0.00073 3.13644 D109 -3.14113 -0.00000 0.00011 -0.00006 0.00006 -3.14108 D110 -0.00195 -0.00000 -0.00027 -0.00002 -0.00028 -0.00223 D111 -3.13778 -0.00000 0.00074 -0.00012 0.00062 -3.13716 D112 0.00143 -0.00001 0.00041 -0.00022 0.00019 0.00162 D113 0.00014 0.00000 0.00005 0.00014 0.00019 0.00033 D114 3.13971 -0.00001 -0.00118 -0.00003 -0.00121 3.13851 D115 -3.13909 0.00000 0.00042 0.00010 0.00052 -3.13857 D116 0.00048 -0.00000 -0.00080 -0.00007 -0.00087 -0.00039 D117 3.14058 -0.00000 0.00050 0.00018 0.00068 3.14126 D118 -1.06875 0.00001 0.00073 -0.00007 0.00066 -1.06810 D119 1.06639 -0.00001 0.00026 0.00046 0.00071 1.06710 D120 -1.08329 -0.00000 0.00042 -0.00008 0.00035 -1.08294 D121 1.03759 -0.00000 0.00043 -0.00008 0.00036 1.03794 D122 3.11100 -0.00000 0.00043 -0.00007 0.00035 3.11136 D123 3.13885 -0.00000 -0.00074 -0.00004 -0.00078 3.13807 D124 -0.00215 -0.00000 -0.00069 -0.00006 -0.00075 -0.00290 D125 0.00013 -0.00000 0.00001 0.00000 0.00001 0.00014 D126 -3.14087 -0.00000 0.00005 -0.00001 0.00004 -3.14083 D127 -3.13903 0.00000 0.00069 0.00004 0.00073 -3.13830 D128 0.00316 0.00000 0.00093 0.00007 0.00100 0.00416 D129 -0.00028 0.00000 -0.00005 -0.00000 -0.00005 -0.00034 D130 -3.14128 0.00000 0.00019 0.00003 0.00022 -3.14106 D131 -0.00007 0.00000 0.00001 -0.00000 0.00000 -0.00007 D132 -3.14139 -0.00000 -0.00005 -0.00002 -0.00007 -3.14145 D133 3.14093 0.00000 -0.00004 0.00001 -0.00003 3.14090 D134 -0.00038 -0.00000 -0.00009 -0.00001 -0.00010 -0.00048 D135 0.00016 0.00000 0.00003 0.00000 0.00003 0.00020 D136 -3.14142 -0.00000 -0.00004 -0.00000 -0.00004 -3.14146 D137 3.14147 0.00000 0.00008 0.00002 0.00010 3.14157 D138 -0.00011 0.00000 0.00001 0.00002 0.00003 -0.00008 D139 -0.00031 -0.00000 -0.00008 -0.00001 -0.00008 -0.00039 D140 3.14122 -0.00000 -0.00007 -0.00001 -0.00008 3.14114 D141 3.14127 -0.00000 -0.00001 -0.00000 -0.00001 3.14125 D142 -0.00039 -0.00000 -0.00000 -0.00001 -0.00001 -0.00039 D143 0.00023 0.00000 0.00046 -0.00006 0.00040 0.00063 D144 -3.14135 -0.00000 0.00039 -0.00006 0.00033 -3.14102 D145 0.00037 0.00000 0.00009 0.00000 0.00009 0.00047 D146 3.14136 -0.00000 -0.00016 -0.00002 -0.00018 3.14118 D147 -3.14116 0.00000 0.00008 0.00001 0.00009 -3.14107 D148 -0.00017 -0.00000 -0.00017 -0.00002 -0.00019 -0.00035 D149 -1.06820 0.00000 -0.00037 0.00005 -0.00032 -1.06852 D150 1.06767 0.00000 -0.00037 0.00005 -0.00032 1.06735 D151 3.14136 -0.00000 -0.00036 0.00004 -0.00032 3.14104 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.087222 0.001800 NO RMS Displacement 0.012506 0.001200 NO Predicted change in Energy=-2.310901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210125 -1.226052 -0.018594 2 8 0 1.079954 -0.723874 -0.355892 3 6 0 1.838699 -0.425221 0.808774 4 8 0 2.022663 -1.583226 1.611061 5 6 0 0.789053 -2.142758 2.055397 6 6 0 -0.065143 -2.485033 0.839106 7 1 0 0.431373 -3.273041 0.258097 8 8 0 -1.356553 -2.914688 1.270315 9 6 0 -2.178625 -3.346280 0.203630 10 6 0 -2.271569 -2.341363 -0.954690 11 6 0 -0.998683 -1.539468 -1.285692 12 8 0 -1.528389 -0.363107 -1.899204 13 6 0 -2.899663 -0.235939 -1.517861 14 8 0 -3.176867 -1.297099 -0.607817 15 6 0 -3.208880 1.094345 -0.873678 16 6 0 -4.510083 1.351783 -0.411913 17 6 0 -4.826992 2.565832 0.176628 18 6 0 -3.845423 3.561857 0.307866 19 6 0 -2.549008 3.319468 -0.155644 20 6 0 -2.241143 2.087049 -0.742723 21 1 0 -1.236457 1.898084 -1.105626 22 1 0 -1.774629 4.073397 -0.070467 23 8 0 -4.259358 4.723328 0.895369 24 6 0 -3.315123 5.769303 1.051145 25 1 0 -3.851940 6.587832 1.534266 26 1 0 -2.472941 5.463610 1.686605 27 1 0 -2.926840 6.112325 0.082667 28 1 0 -5.827378 2.773785 0.544144 29 1 0 -5.275481 0.585732 -0.505416 30 1 0 -3.505369 -0.380847 -2.428340 31 1 0 -0.350196 -2.042815 -2.008771 32 1 0 -2.624907 -2.880618 -1.844926 33 8 0 -1.723067 -4.546690 -0.370990 34 6 0 -1.770662 -5.659772 0.513511 35 1 0 -1.124436 -5.511409 1.386099 36 1 0 -2.798655 -5.841598 0.860856 37 1 0 -1.424839 -6.525135 -0.055961 38 1 0 -3.170383 -3.478263 0.656608 39 1 0 0.243805 -1.433200 2.698820 40 1 0 1.035574 -3.029377 2.645286 41 6 0 3.187669 0.088485 0.390434 42 6 0 3.619720 1.357009 0.766839 43 6 0 4.875464 1.839952 0.384668 44 6 0 5.713413 1.032396 -0.390795 45 6 0 5.285354 -0.249383 -0.775415 46 6 0 4.037823 -0.712274 -0.387676 47 1 0 3.708215 -1.702359 -0.685729 48 1 0 5.952675 -0.858034 -1.377606 49 8 0 6.956889 1.392555 -0.823436 50 6 0 7.446203 2.675051 -0.467117 51 1 0 6.809853 3.475873 -0.866835 52 1 0 7.525894 2.788985 0.622241 53 1 0 8.440748 2.750193 -0.910735 54 1 0 5.182307 2.832286 0.694274 55 1 0 2.972977 1.989727 1.370488 56 1 0 1.289979 0.330271 1.400278 57 1 0 -0.764790 -0.476904 0.567241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1467184 0.0873733 0.0598449 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3132.7810651258 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000171 -0.000030 -0.001386 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.82034159 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024641 -0.000029388 0.000108099 2 8 -0.000058758 -0.000019618 -0.000069741 3 6 0.000085935 0.000019182 0.000036164 4 8 -0.000028945 -0.000008409 -0.000006634 5 6 0.000011373 -0.000002078 0.000004931 6 6 0.000013590 0.000027334 0.000011469 7 1 0.000005225 0.000005693 -0.000013221 8 8 -0.000024322 -0.000016987 -0.000010778 9 6 0.000013796 0.000011635 -0.000005555 10 6 -0.000040541 0.000082084 0.000052253 11 6 0.000021037 0.000112011 -0.000027569 12 8 0.000075063 -0.000165654 -0.000077162 13 6 -0.000004984 0.000376625 0.000177929 14 8 -0.000027790 -0.000162144 0.000039003 15 6 -0.000014115 -0.000366868 -0.000826733 16 6 -0.000376053 0.000914021 0.000422353 17 6 0.000384193 -0.000791250 -0.000146325 18 6 0.000040611 -0.000100229 -0.000079548 19 6 -0.000009548 0.000071584 0.000286906 20 6 0.000234952 -0.000343527 0.000192340 21 1 -0.000063505 0.000076406 -0.000040546 22 1 0.000004371 -0.000029565 -0.000005880 23 8 -0.000169976 0.000312211 -0.000103668 24 6 0.000091688 -0.000054742 0.000368031 25 1 0.000019226 -0.000036294 0.000025473 26 1 -0.000043531 -0.000019109 -0.000122861 27 1 0.000003676 0.000021925 -0.000124738 28 1 -0.000090600 0.000194706 0.000093595 29 1 -0.000013135 -0.000030213 -0.000054565 30 1 -0.000001435 -0.000023280 -0.000048072 31 1 -0.000007563 0.000005627 -0.000011204 32 1 0.000010796 -0.000011883 -0.000002236 33 8 -0.000010006 -0.000020112 0.000005401 34 6 0.000022095 0.000025010 -0.000014540 35 1 -0.000002678 -0.000002127 0.000001543 36 1 -0.000000079 -0.000002775 0.000004980 37 1 -0.000000904 -0.000003347 0.000001749 38 1 0.000000335 -0.000006021 0.000000962 39 1 -0.000001846 -0.000000861 -0.000003503 40 1 0.000004288 -0.000001155 0.000002944 41 6 -0.000018647 0.000004745 -0.000020704 42 6 0.000012353 0.000002065 0.000003721 43 6 0.000005091 -0.000001914 -0.000009859 44 6 -0.000007002 0.000003852 0.000033039 45 6 -0.000000045 -0.000001078 -0.000007691 46 6 -0.000000772 -0.000003870 0.000004313 47 1 -0.000003940 -0.000002480 0.000000911 48 1 -0.000000258 -0.000000293 0.000001232 49 8 0.000000743 0.000007078 -0.000028117 50 6 0.000005341 -0.000017657 0.000013231 51 1 -0.000001237 0.000002696 -0.000001841 52 1 -0.000002928 0.000001706 -0.000000517 53 1 -0.000001700 0.000000884 -0.000001962 54 1 -0.000002004 -0.000001381 0.000000391 55 1 -0.000002593 -0.000001557 0.000000466 56 1 -0.000013933 -0.000004583 -0.000006060 57 1 0.000004241 0.000003367 -0.000021597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914021 RMS 0.000148796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632014 RMS 0.000065787 Search for a local minimum. Step number 9 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.26D-06 DEPred=-2.31D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 8.4853D-01 1.6140D-01 Trust test= 1.41D+00 RLast= 5.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00369 0.00639 0.00718 0.00765 Eigenvalues --- 0.00932 0.01146 0.01291 0.01392 0.01450 Eigenvalues --- 0.01485 0.01555 0.01607 0.01651 0.01822 Eigenvalues --- 0.02062 0.02080 0.02087 0.02108 0.02118 Eigenvalues --- 0.02120 0.02129 0.02138 0.02139 0.02144 Eigenvalues --- 0.02151 0.02152 0.02157 0.02163 0.02188 Eigenvalues --- 0.02195 0.02280 0.02715 0.03457 0.04002 Eigenvalues --- 0.04145 0.04182 0.04781 0.05109 0.05370 Eigenvalues --- 0.05509 0.05897 0.06197 0.06390 0.06535 Eigenvalues --- 0.06569 0.06689 0.06902 0.07009 0.07202 Eigenvalues --- 0.07524 0.08726 0.09124 0.09639 0.09874 Eigenvalues --- 0.09956 0.09973 0.10029 0.10073 0.10247 Eigenvalues --- 0.10568 0.10644 0.11288 0.11387 0.12470 Eigenvalues --- 0.14420 0.14931 0.14992 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16067 0.16176 0.16318 0.17217 0.17518 Eigenvalues --- 0.17587 0.18745 0.18870 0.19901 0.20438 Eigenvalues --- 0.20932 0.22000 0.22152 0.22971 0.23119 Eigenvalues --- 0.23273 0.23614 0.24000 0.24996 0.25000 Eigenvalues --- 0.25000 0.25001 0.25200 0.25429 0.26239 Eigenvalues --- 0.28338 0.29007 0.29198 0.30472 0.31123 Eigenvalues --- 0.32101 0.33115 0.33216 0.33361 0.33446 Eigenvalues --- 0.33568 0.33662 0.33801 0.33871 0.33885 Eigenvalues --- 0.33887 0.33938 0.34142 0.34375 0.34459 Eigenvalues --- 0.34572 0.34631 0.34775 0.34825 0.34960 Eigenvalues --- 0.35088 0.35152 0.35332 0.35366 0.35399 Eigenvalues --- 0.35464 0.35535 0.35611 0.36772 0.37666 Eigenvalues --- 0.38554 0.39003 0.39329 0.40053 0.40922 Eigenvalues --- 0.40939 0.41488 0.41751 0.41753 0.41814 Eigenvalues --- 0.41895 0.42058 0.42424 0.42722 0.43821 Eigenvalues --- 0.44573 0.45224 0.45593 0.46101 0.46461 Eigenvalues --- 0.46970 0.47500 0.48597 0.51975 0.72503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-4.06313536D-06. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 2.14729 -1.21295 -0.35851 0.42416 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01137737 RMS(Int)= 0.00004699 Iteration 2 RMS(Cart)= 0.00010249 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69261 -0.00006 0.00002 -0.00008 -0.00006 2.69255 R2 2.89178 0.00002 -0.00001 0.00006 0.00005 2.89182 R3 2.88181 -0.00002 -0.00005 -0.00002 -0.00007 2.88174 R4 2.08048 0.00001 0.00000 0.00001 0.00002 2.08050 R5 2.68669 0.00005 -0.00012 0.00008 -0.00004 2.68665 R6 2.68480 -0.00001 0.00009 -0.00004 0.00004 2.68484 R7 2.84001 -0.00002 -0.00001 -0.00002 -0.00003 2.83999 R8 2.08876 -0.00000 0.00002 -0.00000 0.00002 2.08878 R9 2.69397 -0.00001 -0.00003 -0.00001 -0.00003 2.69394 R10 2.88217 -0.00000 -0.00000 -0.00001 -0.00001 2.88216 R11 2.08278 0.00000 0.00001 0.00000 0.00001 2.08280 R12 2.06563 0.00000 -0.00000 0.00000 -0.00000 2.06563 R13 2.07445 -0.00000 0.00000 -0.00000 0.00000 2.07445 R14 2.69793 0.00001 0.00001 0.00001 0.00002 2.69796 R15 2.67240 -0.00001 -0.00001 -0.00002 -0.00002 2.67238 R16 2.90318 -0.00000 -0.00002 0.00001 -0.00002 2.90316 R17 2.65821 -0.00001 0.00003 -0.00000 0.00003 2.65824 R18 2.07542 0.00000 -0.00000 -0.00000 -0.00000 2.07542 R19 2.91094 -0.00004 0.00009 -0.00001 0.00009 2.91103 R20 2.69269 0.00008 0.00000 0.00008 0.00009 2.69278 R21 2.07712 -0.00001 0.00004 -0.00002 0.00002 2.07714 R22 2.69960 0.00006 0.00010 0.00012 0.00022 2.69982 R23 2.06728 0.00000 0.00002 0.00000 0.00003 2.06730 R24 2.70038 -0.00010 -0.00010 -0.00018 -0.00027 2.70011 R25 2.69316 -0.00010 0.00019 -0.00018 0.00001 2.69317 R26 2.85357 0.00016 -0.00024 0.00022 -0.00001 2.85356 R27 2.08457 0.00002 0.00003 0.00005 0.00008 2.08465 R28 2.65413 -0.00054 -0.00014 -0.00058 -0.00073 2.65340 R29 2.63149 0.00034 -0.00000 0.00035 0.00035 2.63184 R30 2.61898 0.00063 0.00028 0.00051 0.00079 2.61976 R31 2.05400 0.00004 0.00011 0.00002 0.00014 2.05414 R32 2.65422 0.00008 -0.00016 0.00000 -0.00016 2.65406 R33 2.05197 -0.00019 -0.00014 -0.00017 -0.00032 2.05165 R34 2.64176 0.00008 -0.00024 0.00026 0.00002 2.64178 R35 2.58106 -0.00025 0.00098 -0.00118 -0.00020 2.58086 R36 2.64447 -0.00014 0.00010 -0.00028 -0.00017 2.64429 R37 2.04870 0.00001 -0.00009 0.00001 -0.00008 2.04862 R38 2.04998 0.00001 -0.00001 0.00003 0.00002 2.05000 R39 2.67909 0.00019 0.00084 -0.00016 0.00068 2.67977 R40 2.06281 0.00003 -0.00002 0.00005 0.00004 2.06284 R41 2.07572 -0.00010 -0.00018 -0.00008 -0.00025 2.07546 R42 2.07558 -0.00009 -0.00017 -0.00007 -0.00024 2.07534 R43 2.68817 0.00002 -0.00000 0.00003 0.00003 2.68820 R44 2.07098 -0.00000 -0.00000 -0.00001 -0.00001 2.07097 R45 2.07911 -0.00000 0.00000 -0.00001 -0.00001 2.07910 R46 2.06382 -0.00000 0.00000 -0.00000 -0.00000 2.06382 R47 2.63039 0.00000 -0.00000 0.00001 0.00001 2.63040 R48 2.65198 -0.00000 0.00000 -0.00000 0.00000 2.65198 R49 2.64304 -0.00000 -0.00000 -0.00001 -0.00001 2.64303 R50 2.05538 -0.00000 0.00000 -0.00000 0.00000 2.05538 R51 2.64268 0.00001 -0.00000 0.00001 0.00001 2.64268 R52 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R53 2.65513 0.00000 0.00000 0.00000 0.00001 2.65514 R54 2.57941 -0.00002 -0.00001 -0.00002 -0.00003 2.57937 R55 2.61912 0.00000 -0.00000 0.00000 -0.00000 2.61912 R56 2.05138 0.00000 -0.00000 0.00000 -0.00000 2.05138 R57 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05080 R58 2.67994 0.00001 0.00000 0.00002 0.00002 2.67996 R59 2.07529 -0.00000 0.00000 -0.00000 -0.00000 2.07528 R60 2.07529 -0.00000 -0.00000 -0.00000 -0.00001 2.07528 R61 2.06280 -0.00000 -0.00000 -0.00000 -0.00000 2.06280 A1 1.91437 0.00001 0.00032 0.00014 0.00046 1.91484 A2 1.92188 0.00000 0.00004 0.00003 0.00007 1.92195 A3 1.92015 0.00000 -0.00005 0.00006 0.00001 1.92017 A4 1.92369 -0.00001 -0.00003 -0.00006 -0.00009 1.92359 A5 1.88527 -0.00001 -0.00019 -0.00012 -0.00031 1.88495 A6 1.89807 0.00000 -0.00010 -0.00005 -0.00015 1.89792 A7 1.94261 -0.00001 0.00010 -0.00002 0.00008 1.94269 A8 1.93958 0.00000 0.00000 -0.00003 -0.00002 1.93955 A9 1.89948 0.00000 0.00011 0.00002 0.00014 1.89962 A10 1.89339 -0.00000 0.00009 -0.00005 0.00005 1.89343 A11 1.89607 0.00000 -0.00005 0.00004 -0.00001 1.89606 A12 1.89568 -0.00000 -0.00013 0.00000 -0.00013 1.89555 A13 1.94006 0.00000 -0.00003 0.00000 -0.00002 1.94003 A14 1.96478 -0.00000 -0.00011 -0.00003 -0.00014 1.96464 A15 1.90092 -0.00000 0.00000 -0.00004 -0.00003 1.90089 A16 1.93624 -0.00000 0.00002 0.00001 0.00003 1.93627 A17 1.86649 0.00001 0.00003 0.00001 0.00004 1.86653 A18 1.91024 0.00000 -0.00003 -0.00001 -0.00004 1.91020 A19 1.95481 -0.00000 -0.00002 0.00003 0.00001 1.95482 A20 1.89517 -0.00000 -0.00001 0.00000 -0.00001 1.89516 A21 1.89168 -0.00000 0.00009 0.00002 0.00011 1.89179 A22 1.91429 0.00001 0.00014 0.00008 0.00022 1.91452 A23 1.90835 -0.00001 -0.00022 -0.00011 -0.00033 1.90802 A24 1.90695 0.00000 0.00004 0.00002 0.00006 1.90701 A25 1.91057 0.00001 -0.00010 0.00000 -0.00009 1.91048 A26 1.93153 -0.00000 0.00005 -0.00002 0.00003 1.93156 A27 1.97126 0.00001 0.00010 0.00001 0.00011 1.97138 A28 1.98695 -0.00001 0.00012 0.00000 0.00012 1.98707 A29 1.96092 0.00000 -0.00008 0.00001 -0.00006 1.96085 A30 1.82400 0.00000 0.00000 0.00000 0.00000 1.82401 A31 1.84399 0.00000 -0.00006 0.00002 -0.00005 1.84394 A32 1.91235 -0.00000 0.00001 -0.00004 -0.00003 1.91231 A33 1.93733 0.00000 0.00002 0.00001 0.00002 1.93735 A34 2.04041 0.00000 0.00007 0.00006 0.00013 2.04054 A35 1.91163 0.00001 0.00040 -0.00002 0.00039 1.91202 A36 1.88514 -0.00000 -0.00013 0.00001 -0.00011 1.88503 A37 1.76787 -0.00002 -0.00016 -0.00002 -0.00018 1.76769 A38 1.92516 0.00001 -0.00006 0.00004 -0.00002 1.92514 A39 1.93101 -0.00001 -0.00012 -0.00008 -0.00021 1.93080 A40 1.93450 0.00002 -0.00026 0.00006 -0.00020 1.93430 A41 1.95987 -0.00001 -0.00036 -0.00011 -0.00048 1.95939 A42 1.91478 -0.00000 0.00006 0.00003 0.00008 1.91486 A43 1.78703 -0.00002 0.00020 0.00004 0.00024 1.78727 A44 1.97398 -0.00000 0.00006 -0.00004 0.00003 1.97401 A45 1.89107 0.00002 0.00031 0.00001 0.00033 1.89140 A46 1.89072 0.00001 0.00010 0.00003 0.00011 1.89083 A47 1.86586 0.00003 -0.00037 0.00002 -0.00035 1.86550 A48 1.97007 -0.00002 -0.00010 -0.00012 -0.00021 1.96985 A49 1.87021 0.00003 0.00083 0.00019 0.00102 1.87123 A50 1.92166 0.00001 0.00021 0.00008 0.00029 1.92195 A51 1.89910 -0.00001 -0.00040 0.00004 -0.00036 1.89874 A52 1.93413 -0.00004 -0.00018 -0.00020 -0.00038 1.93375 A53 1.84072 -0.00001 -0.00096 -0.00011 -0.00108 1.83964 A54 2.08454 0.00012 -0.00072 0.00044 -0.00028 2.08426 A55 2.12448 -0.00021 0.00058 -0.00050 0.00008 2.12456 A56 2.07402 0.00008 0.00017 0.00006 0.00024 2.07425 A57 2.10835 -0.00010 -0.00000 -0.00012 -0.00012 2.10822 A58 2.08855 0.00010 -0.00014 0.00035 0.00021 2.08876 A59 2.08622 0.00000 0.00014 -0.00023 -0.00009 2.08613 A60 2.09565 -0.00005 -0.00040 0.00005 -0.00035 2.09529 A61 2.12018 -0.00011 -0.00010 -0.00031 -0.00042 2.11976 A62 2.06736 0.00016 0.00050 0.00027 0.00077 2.06813 A63 2.08765 0.00008 0.00057 0.00000 0.00057 2.08822 A64 2.01687 0.00007 -0.00047 0.00012 -0.00035 2.01652 A65 2.17866 -0.00015 -0.00010 -0.00012 -0.00022 2.17843 A66 2.08957 -0.00015 -0.00028 -0.00018 -0.00047 2.08911 A67 2.11271 0.00005 0.00019 -0.00001 0.00017 2.11289 A68 2.08090 0.00010 0.00009 0.00020 0.00029 2.08119 A69 2.11109 0.00014 -0.00006 0.00019 0.00013 2.11122 A70 2.08058 -0.00018 -0.00015 -0.00039 -0.00054 2.08003 A71 2.09152 0.00004 0.00021 0.00020 0.00041 2.09192 A72 2.06328 -0.00015 -0.00029 -0.00012 -0.00041 2.06287 A73 1.84869 0.00009 -0.00035 0.00037 0.00002 1.84870 A74 1.94862 -0.00010 -0.00033 -0.00021 -0.00053 1.94808 A75 1.94871 -0.00011 -0.00031 -0.00022 -0.00053 1.94818 A76 1.90678 0.00001 0.00024 -0.00003 0.00021 1.90699 A77 1.90701 0.00001 0.00023 -0.00004 0.00018 1.90720 A78 1.90285 0.00011 0.00051 0.00014 0.00065 1.90350 A79 1.98549 -0.00000 -0.00000 -0.00000 -0.00001 1.98548 A80 1.94918 -0.00000 -0.00000 -0.00001 -0.00001 1.94917 A81 1.93572 -0.00000 -0.00000 -0.00001 -0.00001 1.93570 A82 1.86000 -0.00000 0.00000 -0.00002 -0.00002 1.85998 A83 1.89860 0.00000 0.00001 0.00001 0.00002 1.89862 A84 1.91317 0.00000 -0.00000 0.00001 0.00001 1.91318 A85 1.90661 0.00000 -0.00000 0.00001 0.00001 1.90662 A86 2.11162 -0.00001 -0.00003 -0.00004 -0.00007 2.11156 A87 2.09793 0.00002 0.00002 0.00005 0.00007 2.09800 A88 2.07363 -0.00000 0.00000 -0.00001 -0.00000 2.07362 A89 2.11703 0.00000 0.00000 0.00001 0.00001 2.11704 A90 2.08939 -0.00000 0.00001 -0.00000 0.00001 2.08940 A91 2.07676 -0.00000 -0.00001 -0.00000 -0.00002 2.07675 A92 2.08301 0.00000 -0.00001 0.00000 -0.00000 2.08301 A93 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A94 2.11469 -0.00000 0.00000 -0.00000 0.00000 2.11469 A95 2.08984 -0.00001 0.00000 -0.00001 -0.00001 2.08983 A96 2.17640 0.00000 -0.00000 -0.00000 -0.00000 2.17640 A97 2.01694 0.00000 0.00000 0.00001 0.00001 2.01695 A98 2.09709 0.00000 0.00000 0.00001 0.00001 2.09710 A99 2.06698 -0.00000 -0.00000 -0.00001 -0.00001 2.06697 A100 2.11912 -0.00000 0.00000 -0.00000 -0.00000 2.11912 A101 2.10578 0.00000 -0.00001 -0.00000 -0.00001 2.10577 A102 2.08157 0.00000 0.00001 0.00000 0.00001 2.08158 A103 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A104 2.06383 0.00000 0.00001 -0.00000 0.00000 2.06384 A105 1.94774 -0.00000 0.00000 -0.00001 -0.00001 1.94773 A106 1.94775 -0.00000 -0.00001 -0.00001 -0.00002 1.94774 A107 1.84887 -0.00000 -0.00000 -0.00001 -0.00001 1.84886 A108 1.90439 0.00000 0.00000 0.00001 0.00001 1.90440 A109 1.90691 0.00000 -0.00001 0.00001 0.00001 1.90692 A110 1.90696 0.00000 0.00001 0.00001 0.00001 1.90698 D1 -1.01978 0.00001 0.00064 0.00022 0.00086 -1.01892 D2 -3.13971 0.00002 0.00045 0.00019 0.00064 -3.13908 D3 1.05163 0.00001 0.00057 0.00020 0.00077 1.05240 D4 0.97196 0.00001 -0.00067 -0.00021 -0.00088 0.97109 D5 -1.10868 0.00000 -0.00084 -0.00030 -0.00114 -1.10983 D6 3.05355 0.00001 -0.00085 -0.00026 -0.00111 3.05244 D7 3.09081 0.00001 -0.00043 -0.00012 -0.00055 3.09026 D8 1.01016 0.00000 -0.00060 -0.00021 -0.00082 1.00934 D9 -1.11079 0.00001 -0.00061 -0.00017 -0.00079 -1.11157 D10 -1.12088 -0.00000 -0.00068 -0.00029 -0.00097 -1.12185 D11 3.08166 -0.00001 -0.00086 -0.00038 -0.00124 3.08042 D12 0.96071 -0.00000 -0.00087 -0.00034 -0.00121 0.95950 D13 2.94201 0.00001 0.00104 0.00011 0.00115 2.94316 D14 -1.35431 -0.00001 0.00091 0.00013 0.00104 -1.35328 D15 0.74968 0.00000 0.00111 0.00009 0.00119 0.75087 D16 0.82764 0.00000 0.00063 -0.00005 0.00059 0.82823 D17 2.81450 -0.00002 0.00050 -0.00003 0.00048 2.81498 D18 -1.36469 -0.00001 0.00070 -0.00007 0.00063 -1.36405 D19 -1.23600 0.00002 0.00095 0.00016 0.00111 -1.23489 D20 0.75086 -0.00000 0.00082 0.00018 0.00100 0.75186 D21 2.85485 0.00001 0.00101 0.00014 0.00116 2.85601 D22 1.04700 -0.00000 -0.00020 -0.00002 -0.00022 1.04678 D23 3.13423 0.00000 -0.00019 0.00003 -0.00016 3.13408 D24 -1.03588 0.00000 -0.00009 0.00002 -0.00008 -1.03596 D25 -1.05168 -0.00001 -0.00036 -0.00022 -0.00057 -1.05225 D26 -3.14095 -0.00001 -0.00046 -0.00026 -0.00072 3.14151 D27 1.02983 -0.00001 -0.00032 -0.00029 -0.00061 1.02922 D28 2.10399 0.00001 0.00552 0.00061 0.00613 2.11012 D29 -1.04131 0.00000 0.00480 0.00052 0.00532 -1.03600 D30 -2.06509 0.00001 0.00556 0.00062 0.00618 -2.05891 D31 1.07279 0.00001 0.00484 0.00053 0.00536 1.07815 D32 0.01978 0.00001 0.00535 0.00066 0.00600 0.02578 D33 -3.12553 0.00001 0.00462 0.00056 0.00518 -3.12034 D34 1.01030 0.00001 0.00030 0.00018 0.00047 1.01077 D35 -1.09332 0.00001 0.00032 0.00021 0.00052 -1.09280 D36 3.12605 0.00001 0.00029 0.00020 0.00049 3.12654 D37 -0.95590 0.00000 0.00021 0.00009 0.00030 -0.95560 D38 1.12937 0.00001 0.00046 0.00021 0.00067 1.13004 D39 -3.03609 0.00001 0.00048 0.00021 0.00069 -3.03540 D40 1.16364 -0.00000 0.00023 0.00007 0.00030 1.16394 D41 -3.03427 0.00001 0.00047 0.00019 0.00066 -3.03361 D42 -0.91655 0.00001 0.00049 0.00019 0.00068 -0.91586 D43 -3.01677 -0.00000 0.00018 0.00008 0.00027 -3.01651 D44 -0.93151 0.00001 0.00043 0.00021 0.00064 -0.93087 D45 1.18622 0.00001 0.00045 0.00021 0.00066 1.18688 D46 1.14883 0.00001 -0.00008 0.00020 0.00012 1.14895 D47 -3.06449 -0.00000 -0.00016 0.00016 0.00000 -3.06449 D48 -0.96167 0.00000 -0.00015 0.00018 0.00004 -0.96164 D49 -0.89411 0.00000 0.00051 0.00007 0.00059 -0.89352 D50 1.20107 0.00000 0.00046 0.00010 0.00056 1.20163 D51 -2.98001 0.00000 0.00044 0.00012 0.00056 -2.97945 D52 0.62785 -0.00001 -0.00046 -0.00036 -0.00082 0.62703 D53 -1.36864 0.00000 -0.00058 -0.00036 -0.00095 -1.36959 D54 2.81023 0.00000 -0.00060 -0.00026 -0.00085 2.80937 D55 -1.53207 -0.00001 -0.00039 -0.00039 -0.00078 -1.53285 D56 2.75462 0.00000 -0.00052 -0.00039 -0.00091 2.75371 D57 0.65030 0.00000 -0.00053 -0.00029 -0.00081 0.64949 D58 2.66294 -0.00001 -0.00038 -0.00039 -0.00077 2.66217 D59 0.66644 0.00000 -0.00051 -0.00039 -0.00089 0.66555 D60 -1.43787 0.00000 -0.00052 -0.00028 -0.00080 -1.43867 D61 1.12631 0.00000 -0.00000 -0.00011 -0.00011 1.12620 D62 -2.98062 -0.00001 0.00005 -0.00009 -0.00004 -2.98066 D63 -0.90899 -0.00000 0.00003 -0.00012 -0.00009 -0.90908 D64 -0.60749 -0.00000 -0.00008 0.00030 0.00022 -0.60727 D65 -2.70093 0.00002 0.00035 0.00038 0.00074 -2.70019 D66 1.55125 0.00001 -0.00016 0.00037 0.00020 1.55146 D67 1.46804 0.00000 0.00034 0.00030 0.00064 1.46868 D68 -0.62540 0.00002 0.00078 0.00038 0.00116 -0.62424 D69 -2.65640 0.00001 0.00026 0.00036 0.00062 -2.65578 D70 -2.76960 -0.00001 0.00009 0.00021 0.00030 -2.76931 D71 1.42014 0.00001 0.00052 0.00029 0.00081 1.42096 D72 -0.61086 0.00000 0.00001 0.00027 0.00028 -0.61058 D73 2.84091 0.00001 0.00270 0.00031 0.00301 2.84392 D74 0.67518 0.00001 0.00251 0.00027 0.00278 0.67796 D75 -1.36609 0.00001 0.00272 0.00027 0.00299 -1.36311 D76 -1.72729 -0.00002 -0.00358 -0.00090 -0.00448 -1.73177 D77 0.34838 -0.00001 -0.00395 -0.00085 -0.00480 0.34358 D78 2.43826 -0.00002 -0.00363 -0.00087 -0.00450 2.43376 D79 0.05817 0.00003 0.00569 0.00107 0.00676 0.06493 D80 2.17365 0.00005 0.00564 0.00111 0.00675 2.18040 D81 -1.97549 0.00001 0.00592 0.00092 0.00685 -1.96864 D82 -0.48124 -0.00003 -0.00505 -0.00082 -0.00587 -0.48711 D83 -2.62712 -0.00002 -0.00482 -0.00073 -0.00556 -2.63268 D84 1.53317 0.00002 -0.00448 -0.00056 -0.00504 1.52813 D85 -3.11131 -0.00001 -0.01604 0.00067 -0.01537 -3.12668 D86 0.04863 -0.00002 -0.01814 0.00055 -0.01759 0.03104 D87 -1.02781 0.00002 -0.01643 0.00067 -0.01576 -1.04357 D88 2.13212 0.00001 -0.01853 0.00056 -0.01798 2.11415 D89 1.07410 -0.00001 -0.01691 0.00064 -0.01626 1.05784 D90 -2.04915 -0.00002 -0.01901 0.00053 -0.01848 -2.06763 D91 -3.13500 -0.00001 -0.00243 -0.00014 -0.00257 -3.13757 D92 0.02012 -0.00001 -0.00275 -0.00029 -0.00304 0.01708 D93 -0.01121 -0.00000 -0.00039 -0.00003 -0.00042 -0.01163 D94 -3.13929 -0.00001 -0.00070 -0.00018 -0.00089 -3.14017 D95 3.12974 0.00001 0.00226 0.00013 0.00239 3.13213 D96 -0.00846 0.00002 0.00354 0.00027 0.00381 -0.00465 D97 0.00638 0.00000 0.00018 0.00001 0.00019 0.00657 D98 -3.13181 0.00001 0.00146 0.00015 0.00161 -3.13021 D99 0.00927 0.00000 0.00020 -0.00001 0.00018 0.00946 D100 -3.13351 -0.00000 -0.00021 -0.00004 -0.00025 -3.13376 D101 3.13736 0.00001 0.00051 0.00014 0.00066 3.13802 D102 -0.00542 0.00000 0.00011 0.00011 0.00022 -0.00520 D103 -0.00237 0.00000 0.00020 0.00008 0.00027 -0.00210 D104 3.13657 0.00000 -0.00019 0.00006 -0.00013 3.13644 D105 3.14038 0.00001 0.00059 0.00011 0.00070 3.14107 D106 -0.00387 0.00000 0.00021 0.00009 0.00030 -0.00357 D107 -0.00240 -0.00001 -0.00040 -0.00010 -0.00049 -0.00289 D108 3.13644 -0.00001 -0.00069 -0.00010 -0.00079 3.13566 D109 -3.14108 -0.00000 0.00003 -0.00008 -0.00005 -3.14113 D110 -0.00223 -0.00000 -0.00027 -0.00008 -0.00035 -0.00258 D111 -3.13716 -0.00001 0.00033 -0.00010 0.00022 -3.13694 D112 0.00162 -0.00002 -0.00008 -0.00012 -0.00020 0.00142 D113 0.00033 0.00000 0.00021 0.00005 0.00026 0.00059 D114 3.13851 -0.00000 -0.00108 -0.00008 -0.00117 3.13734 D115 -3.13857 0.00001 0.00049 0.00006 0.00055 -3.13801 D116 -0.00039 -0.00000 -0.00079 -0.00008 -0.00088 -0.00127 D117 3.14126 -0.00001 0.00054 0.00000 0.00054 -3.14138 D118 -1.06810 -0.00000 0.00044 0.00008 0.00052 -1.06757 D119 1.06710 -0.00001 0.00065 -0.00005 0.00060 1.06770 D120 -1.08294 -0.00000 0.00029 -0.00010 0.00019 -1.08275 D121 1.03794 -0.00000 0.00030 -0.00010 0.00020 1.03814 D122 3.11136 -0.00000 0.00030 -0.00010 0.00019 3.11155 D123 3.13807 -0.00000 -0.00071 -0.00010 -0.00081 3.13726 D124 -0.00290 -0.00000 -0.00068 -0.00011 -0.00079 -0.00368 D125 0.00014 -0.00000 0.00001 -0.00001 -0.00000 0.00013 D126 -3.14083 -0.00000 0.00003 -0.00001 0.00002 -3.14081 D127 -3.13830 0.00000 0.00066 0.00009 0.00075 -3.13755 D128 0.00416 0.00000 0.00091 0.00013 0.00104 0.00520 D129 -0.00034 0.00000 -0.00005 -0.00000 -0.00005 -0.00039 D130 -3.14106 0.00000 0.00020 0.00004 0.00024 -3.14082 D131 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D132 -3.14145 -0.00000 -0.00006 -0.00000 -0.00007 -3.14152 D133 3.14090 0.00000 -0.00002 0.00001 -0.00001 3.14089 D134 -0.00048 -0.00000 -0.00009 -0.00000 -0.00009 -0.00057 D135 0.00020 0.00000 0.00003 0.00001 0.00004 0.00023 D136 -3.14146 0.00000 -0.00004 0.00001 -0.00003 -3.14149 D137 3.14157 0.00000 0.00010 0.00002 0.00012 -3.14149 D138 -0.00008 0.00000 0.00003 0.00002 0.00005 -0.00003 D139 -0.00039 -0.00000 -0.00007 -0.00002 -0.00009 -0.00048 D140 3.14114 -0.00000 -0.00007 -0.00001 -0.00008 3.14106 D141 3.14125 -0.00000 -0.00001 -0.00002 -0.00003 3.14122 D142 -0.00039 -0.00000 -0.00001 -0.00002 -0.00003 -0.00042 D143 0.00063 -0.00000 0.00034 -0.00006 0.00028 0.00091 D144 -3.14102 -0.00000 0.00028 -0.00006 0.00022 -3.14080 D145 0.00047 0.00000 0.00008 0.00001 0.00010 0.00056 D146 3.14118 -0.00000 -0.00017 -0.00003 -0.00019 3.14099 D147 -3.14107 0.00000 0.00008 0.00001 0.00009 -3.14098 D148 -0.00035 -0.00000 -0.00017 -0.00003 -0.00020 -0.00055 D149 -1.06852 0.00000 -0.00028 0.00006 -0.00022 -1.06874 D150 1.06735 0.00000 -0.00027 0.00006 -0.00022 1.06713 D151 3.14104 0.00000 -0.00027 0.00006 -0.00022 3.14083 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.076748 0.001800 NO RMS Displacement 0.011402 0.001200 NO Predicted change in Energy=-1.994349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204001 -1.227037 -0.016728 2 8 0 1.083998 -0.720670 -0.355566 3 6 0 1.844691 -0.423196 0.808105 4 8 0 2.033219 -1.582843 1.606996 5 6 0 0.801893 -2.145845 2.053219 6 6 0 -0.054577 -2.487335 0.838315 7 1 0 0.441756 -3.273578 0.254763 8 8 0 -1.344313 -2.919676 1.271883 9 6 0 -2.168384 -3.350752 0.206550 10 6 0 -2.265181 -2.344550 -0.950326 11 6 0 -0.994351 -1.539915 -1.282794 12 8 0 -1.527141 -0.363099 -1.893022 13 6 0 -2.899390 -0.241986 -1.513767 14 8 0 -3.171721 -1.302105 -0.601033 15 6 0 -3.216017 1.088602 -0.873841 16 6 0 -4.523226 1.347477 -0.431417 17 6 0 -4.846503 2.561022 0.155681 18 6 0 -3.864650 3.554231 0.304109 19 6 0 -2.561896 3.310674 -0.140678 20 6 0 -2.248103 2.079019 -0.725997 21 1 0 -1.238979 1.888693 -1.075662 22 1 0 -1.787540 4.062982 -0.042496 23 8 0 -4.284941 4.715012 0.888203 24 6 0 -3.340374 5.758583 1.060495 25 1 0 -3.882185 6.577089 1.538095 26 1 0 -2.508511 5.448683 1.707179 27 1 0 -2.937791 6.102931 0.098494 28 1 0 -5.851945 2.769864 0.508087 29 1 0 -5.289006 0.583553 -0.538992 30 1 0 -3.504170 -0.392628 -2.423982 31 1 0 -0.346410 -2.041091 -2.007890 32 1 0 -2.619185 -2.883415 -1.840546 33 8 0 -1.712792 -4.549929 -0.370649 34 6 0 -1.756992 -5.664166 0.512596 35 1 0 -1.109011 -5.516033 1.383917 36 1 0 -2.783978 -5.847726 0.861991 37 1 0 -1.411326 -6.528374 -0.058720 38 1 0 -3.158946 -3.484406 0.661646 39 1 0 0.256730 -1.438760 2.699441 40 1 0 1.051668 -3.033177 2.640661 41 6 0 3.191486 0.094874 0.388199 42 6 0 3.624188 1.360624 0.773112 43 6 0 4.878316 1.847286 0.390373 44 6 0 5.713964 1.046370 -0.394408 45 6 0 5.285207 -0.232546 -0.787701 46 6 0 4.039323 -0.699224 -0.399210 47 1 0 3.709115 -1.687016 -0.704123 48 1 0 5.950698 -0.835999 -1.397105 49 8 0 6.955689 1.410657 -0.828567 50 6 0 7.445700 2.690448 -0.463548 51 1 0 6.807661 3.494196 -0.854602 52 1 0 7.529054 2.795583 0.626418 53 1 0 8.438691 2.769600 -0.909934 54 1 0 5.185684 2.837336 0.706695 55 1 0 2.979252 1.988182 1.384039 56 1 0 1.295504 0.329376 1.402908 57 1 0 -0.759558 -0.480587 0.571715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1467602 0.0871968 0.0597597 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3132.0995298158 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000229 -0.000055 -0.001320 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.82034513 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015829 -0.000029779 0.000098062 2 8 -0.000050679 -0.000009979 -0.000062995 3 6 0.000078181 0.000017764 0.000025001 4 8 -0.000026603 -0.000010958 0.000000897 5 6 0.000007560 -0.000000726 -0.000001624 6 6 0.000011226 0.000022748 0.000011713 7 1 0.000003570 0.000004076 -0.000010386 8 8 -0.000018531 -0.000012237 -0.000011639 9 6 0.000011018 0.000009548 -0.000004931 10 6 -0.000033591 0.000055025 0.000036269 11 6 0.000012049 0.000083052 -0.000023148 12 8 0.000061750 -0.000116730 -0.000048940 13 6 0.000014472 0.000257726 0.000134946 14 8 -0.000029598 -0.000127418 0.000028668 15 6 -0.000014605 -0.000211716 -0.000563814 16 6 -0.000195375 0.000532661 0.000281648 17 6 0.000152618 -0.000327707 -0.000073086 18 6 0.000079438 -0.000225516 -0.000181108 19 6 -0.000080821 0.000202466 0.000207735 20 6 0.000154908 -0.000266777 0.000150768 21 1 -0.000030119 0.000052894 -0.000026069 22 1 0.000004586 -0.000027407 0.000004077 23 8 -0.000056193 0.000130291 0.000067721 24 6 0.000030856 0.000001649 0.000078407 25 1 0.000009559 -0.000015271 0.000025293 26 1 -0.000006090 -0.000022244 -0.000045524 27 1 -0.000003348 0.000003775 -0.000042277 28 1 -0.000041976 0.000094731 0.000048001 29 1 0.000004828 -0.000038383 -0.000040951 30 1 -0.000014001 -0.000004922 -0.000024134 31 1 -0.000006620 0.000007485 -0.000010262 32 1 0.000007327 -0.000007737 -0.000000428 33 8 -0.000005513 -0.000012908 0.000004314 34 6 0.000016161 0.000017203 -0.000009595 35 1 -0.000001651 -0.000001147 0.000001131 36 1 0.000001196 -0.000002036 0.000003462 37 1 -0.000000585 -0.000002393 0.000000900 38 1 -0.000001179 -0.000005509 0.000000495 39 1 -0.000001423 -0.000000952 -0.000001692 40 1 0.000003935 -0.000001427 0.000003006 41 6 -0.000017771 0.000005992 -0.000016549 42 6 0.000010701 0.000000256 0.000004363 43 6 0.000003652 -0.000001956 -0.000008835 44 6 -0.000007051 0.000003398 0.000022756 45 6 0.000000201 -0.000002173 -0.000004308 46 6 0.000000321 -0.000004500 0.000002749 47 1 -0.000003344 -0.000001689 0.000000676 48 1 -0.000000671 -0.000000143 0.000000752 49 8 0.000001947 0.000006537 -0.000018723 50 6 0.000002311 -0.000013690 0.000010043 51 1 -0.000000983 0.000001801 -0.000001491 52 1 -0.000002409 0.000001066 0.000000020 53 1 -0.000001920 0.000000247 -0.000001300 54 1 -0.000001521 -0.000001122 0.000000057 55 1 -0.000002479 -0.000001127 0.000000143 56 1 -0.000012905 -0.000004264 -0.000003365 57 1 0.000001009 0.000000153 -0.000016900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563814 RMS 0.000091283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346380 RMS 0.000040165 Search for a local minimum. Step number 10 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.54D-06 DEPred=-1.99D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 8.4853D-01 1.4482D-01 Trust test= 1.78D+00 RLast= 4.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00369 0.00635 0.00715 0.00766 Eigenvalues --- 0.00964 0.01145 0.01246 0.01392 0.01450 Eigenvalues --- 0.01490 0.01555 0.01607 0.01649 0.01824 Eigenvalues --- 0.02062 0.02083 0.02091 0.02108 0.02118 Eigenvalues --- 0.02122 0.02128 0.02138 0.02139 0.02144 Eigenvalues --- 0.02151 0.02152 0.02156 0.02163 0.02190 Eigenvalues --- 0.02195 0.02279 0.02714 0.03454 0.04000 Eigenvalues --- 0.04143 0.04182 0.04780 0.05108 0.05364 Eigenvalues --- 0.05508 0.05901 0.06196 0.06388 0.06532 Eigenvalues --- 0.06569 0.06688 0.06902 0.07008 0.07200 Eigenvalues --- 0.07522 0.08727 0.09124 0.09595 0.09865 Eigenvalues --- 0.09946 0.09984 0.10029 0.10073 0.10250 Eigenvalues --- 0.10569 0.10644 0.11281 0.11383 0.12456 Eigenvalues --- 0.14189 0.14425 0.14937 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16091 0.16187 0.16320 0.17205 0.17500 Eigenvalues --- 0.17574 0.18745 0.18869 0.19901 0.20446 Eigenvalues --- 0.20933 0.22000 0.22395 0.22807 0.22971 Eigenvalues --- 0.23283 0.23620 0.24000 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25256 0.25430 0.27337 Eigenvalues --- 0.28342 0.29008 0.29200 0.30919 0.31097 Eigenvalues --- 0.32101 0.32834 0.33115 0.33369 0.33446 Eigenvalues --- 0.33568 0.33662 0.33801 0.33871 0.33885 Eigenvalues --- 0.33887 0.33938 0.34142 0.34375 0.34459 Eigenvalues --- 0.34572 0.34631 0.34678 0.34825 0.34914 Eigenvalues --- 0.35088 0.35149 0.35313 0.35332 0.35366 Eigenvalues --- 0.35419 0.35476 0.35535 0.36789 0.37638 Eigenvalues --- 0.38555 0.38998 0.39330 0.40050 0.40916 Eigenvalues --- 0.40946 0.41486 0.41746 0.41752 0.41816 Eigenvalues --- 0.41895 0.42051 0.42330 0.42722 0.43622 Eigenvalues --- 0.44285 0.44573 0.45224 0.45593 0.46461 Eigenvalues --- 0.46745 0.47500 0.50138 0.51973 0.52394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.30901099D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.01799 -2.00000 1.07307 -0.09106 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00737194 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69255 -0.00005 -0.00010 -0.00010 -0.00020 2.69235 R2 2.89182 0.00002 0.00007 0.00004 0.00011 2.89193 R3 2.88174 -0.00002 -0.00004 -0.00006 -0.00010 2.88164 R4 2.08050 0.00001 0.00002 0.00002 0.00003 2.08053 R5 2.68665 0.00004 0.00009 0.00001 0.00010 2.68675 R6 2.68484 -0.00001 -0.00004 -0.00000 -0.00005 2.68479 R7 2.83999 -0.00001 -0.00003 -0.00003 -0.00006 2.83993 R8 2.08878 -0.00000 -0.00000 0.00000 0.00000 2.08878 R9 2.69394 -0.00000 -0.00001 -0.00000 -0.00002 2.69392 R10 2.88216 -0.00000 -0.00001 -0.00002 -0.00002 2.88213 R11 2.08280 0.00000 0.00000 0.00001 0.00001 2.08280 R12 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R13 2.07445 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 R14 2.69796 0.00001 0.00002 0.00003 0.00004 2.69800 R15 2.67238 -0.00001 -0.00002 -0.00002 -0.00004 2.67234 R16 2.90316 0.00000 0.00001 -0.00001 0.00000 2.90316 R17 2.65824 -0.00000 -0.00000 0.00001 0.00000 2.65824 R18 2.07542 0.00000 -0.00000 0.00000 0.00000 2.07542 R19 2.91103 -0.00003 -0.00000 0.00008 0.00008 2.91111 R20 2.69278 0.00005 0.00011 0.00006 0.00017 2.69296 R21 2.07714 -0.00001 -0.00002 0.00001 -0.00001 2.07713 R22 2.69982 0.00004 0.00015 0.00013 0.00028 2.70010 R23 2.06730 0.00000 0.00001 0.00002 0.00003 2.06733 R24 2.70011 -0.00006 -0.00022 -0.00016 -0.00038 2.69973 R25 2.69317 -0.00009 -0.00021 -0.00012 -0.00033 2.69284 R26 2.85356 0.00011 0.00029 0.00006 0.00035 2.85391 R27 2.08465 0.00002 0.00006 0.00008 0.00014 2.08480 R28 2.65340 -0.00033 -0.00073 -0.00040 -0.00113 2.65227 R29 2.63184 0.00021 0.00042 0.00025 0.00067 2.63251 R30 2.61976 0.00035 0.00071 0.00034 0.00105 2.62081 R31 2.05414 0.00002 0.00004 0.00006 0.00010 2.05423 R32 2.65406 0.00009 -0.00005 0.00001 -0.00004 2.65402 R33 2.05165 -0.00010 -0.00025 -0.00007 -0.00032 2.05133 R34 2.64178 0.00016 0.00027 0.00031 0.00058 2.64236 R35 2.58086 -0.00010 -0.00099 0.00106 0.00007 2.58093 R36 2.64429 -0.00014 -0.00031 -0.00021 -0.00053 2.64377 R37 2.04862 0.00002 -0.00001 -0.00001 -0.00002 2.04860 R38 2.05000 0.00001 0.00003 -0.00003 0.00001 2.05001 R39 2.67977 0.00004 0.00005 0.00035 0.00041 2.68018 R40 2.06284 0.00001 0.00004 -0.00001 0.00004 2.06288 R41 2.07546 -0.00004 -0.00014 -0.00004 -0.00018 2.07528 R42 2.07534 -0.00003 -0.00013 -0.00003 -0.00016 2.07518 R43 2.68820 0.00002 0.00003 0.00002 0.00005 2.68825 R44 2.07097 -0.00000 -0.00001 -0.00000 -0.00001 2.07096 R45 2.07910 -0.00000 -0.00001 -0.00000 -0.00001 2.07909 R46 2.06382 -0.00000 -0.00000 -0.00000 -0.00001 2.06382 R47 2.63040 0.00000 0.00001 0.00001 0.00002 2.63041 R48 2.65198 -0.00000 -0.00000 -0.00001 -0.00001 2.65197 R49 2.64303 -0.00000 -0.00001 -0.00001 -0.00002 2.64301 R50 2.05538 -0.00000 -0.00000 0.00000 -0.00000 2.05538 R51 2.64268 0.00001 0.00001 0.00001 0.00002 2.64270 R52 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R53 2.65514 0.00000 0.00001 0.00000 0.00001 2.65515 R54 2.57937 -0.00001 -0.00003 -0.00001 -0.00004 2.57933 R55 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R56 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R57 2.05080 0.00000 -0.00000 0.00000 -0.00000 2.05080 R58 2.67996 0.00001 0.00002 0.00002 0.00004 2.68000 R59 2.07528 -0.00000 -0.00001 -0.00000 -0.00001 2.07528 R60 2.07528 -0.00000 -0.00000 -0.00000 -0.00001 2.07528 R61 2.06280 -0.00000 -0.00000 -0.00000 -0.00001 2.06279 A1 1.91484 0.00001 0.00019 0.00023 0.00042 1.91526 A2 1.92195 -0.00000 0.00003 -0.00000 0.00003 1.92198 A3 1.92017 0.00000 0.00006 0.00006 0.00013 1.92029 A4 1.92359 -0.00001 -0.00008 -0.00006 -0.00014 1.92346 A5 1.88495 -0.00000 -0.00015 -0.00013 -0.00028 1.88467 A6 1.89792 0.00000 -0.00006 -0.00011 -0.00017 1.89775 A7 1.94269 -0.00001 -0.00002 0.00003 0.00001 1.94270 A8 1.93955 0.00000 -0.00003 -0.00003 -0.00006 1.93950 A9 1.89962 -0.00000 0.00003 0.00002 0.00005 1.89967 A10 1.89343 -0.00000 -0.00005 0.00001 -0.00004 1.89339 A11 1.89606 0.00000 0.00005 0.00001 0.00005 1.89612 A12 1.89555 0.00000 -0.00000 -0.00001 -0.00001 1.89553 A13 1.94003 0.00000 0.00000 0.00000 0.00001 1.94004 A14 1.96464 -0.00000 -0.00004 -0.00006 -0.00010 1.96454 A15 1.90089 -0.00000 -0.00005 -0.00005 -0.00010 1.90079 A16 1.93627 -0.00000 0.00001 0.00002 0.00003 1.93630 A17 1.86653 0.00000 0.00001 0.00002 0.00003 1.86656 A18 1.91020 0.00000 -0.00001 -0.00001 -0.00002 1.91018 A19 1.95482 0.00000 0.00003 0.00003 0.00006 1.95488 A20 1.89516 -0.00000 0.00000 0.00000 0.00000 1.89517 A21 1.89179 -0.00000 0.00003 0.00002 0.00006 1.89185 A22 1.91452 0.00001 0.00011 0.00014 0.00025 1.91476 A23 1.90802 -0.00001 -0.00015 -0.00017 -0.00032 1.90770 A24 1.90701 0.00000 0.00003 0.00003 0.00006 1.90707 A25 1.91048 0.00001 -0.00000 -0.00001 -0.00001 1.91047 A26 1.93156 -0.00000 -0.00002 -0.00001 -0.00003 1.93153 A27 1.97138 0.00000 0.00002 0.00003 0.00006 1.97143 A28 1.98707 -0.00001 0.00001 0.00005 0.00006 1.98712 A29 1.96085 -0.00000 0.00001 -0.00004 -0.00004 1.96082 A30 1.82401 0.00000 0.00000 0.00002 0.00002 1.82403 A31 1.84394 0.00001 0.00001 0.00001 0.00002 1.84396 A32 1.91231 -0.00000 -0.00004 -0.00005 -0.00009 1.91222 A33 1.93735 -0.00000 0.00001 0.00002 0.00002 1.93738 A34 2.04054 0.00000 0.00007 0.00009 0.00016 2.04069 A35 1.91202 0.00001 0.00001 0.00013 0.00014 1.91215 A36 1.88503 0.00000 0.00001 -0.00005 -0.00005 1.88498 A37 1.76769 -0.00001 -0.00003 -0.00001 -0.00004 1.76765 A38 1.92514 0.00001 0.00004 -0.00004 -0.00000 1.92513 A39 1.93080 -0.00000 -0.00011 -0.00012 -0.00023 1.93057 A40 1.93430 0.00002 0.00006 0.00002 0.00007 1.93437 A41 1.95939 -0.00002 -0.00016 -0.00039 -0.00055 1.95884 A42 1.91486 -0.00000 0.00004 0.00003 0.00007 1.91493 A43 1.78727 -0.00002 0.00005 0.00016 0.00021 1.78748 A44 1.97401 -0.00000 -0.00003 -0.00004 -0.00008 1.97393 A45 1.89140 0.00002 0.00004 0.00022 0.00026 1.89166 A46 1.89083 -0.00000 0.00003 0.00007 0.00010 1.89093 A47 1.86550 0.00003 0.00000 -0.00012 -0.00012 1.86538 A48 1.96985 -0.00001 -0.00009 0.00001 -0.00008 1.96977 A49 1.87123 0.00001 0.00028 0.00036 0.00064 1.87187 A50 1.92195 -0.00000 0.00010 0.00010 0.00019 1.92215 A51 1.89874 -0.00001 -0.00001 -0.00027 -0.00028 1.89846 A52 1.93375 -0.00002 -0.00026 -0.00009 -0.00035 1.93340 A53 1.83964 -0.00000 -0.00019 -0.00059 -0.00078 1.83887 A54 2.08426 0.00012 0.00044 0.00006 0.00050 2.08476 A55 2.12456 -0.00016 -0.00057 -0.00003 -0.00059 2.12397 A56 2.07425 0.00003 0.00012 -0.00002 0.00010 2.07436 A57 2.10822 -0.00004 -0.00016 0.00003 -0.00013 2.10809 A58 2.08876 0.00008 0.00040 0.00023 0.00063 2.08939 A59 2.08613 -0.00003 -0.00024 -0.00026 -0.00050 2.08563 A60 2.09529 0.00001 -0.00004 0.00004 0.00001 2.09530 A61 2.11976 -0.00007 -0.00043 -0.00024 -0.00068 2.11908 A62 2.06813 0.00006 0.00047 0.00020 0.00067 2.06880 A63 2.08822 -0.00004 0.00014 -0.00016 -0.00002 2.08821 A64 2.01652 0.00013 0.00007 0.00026 0.00034 2.01686 A65 2.17843 -0.00009 -0.00021 -0.00011 -0.00032 2.17812 A66 2.08911 -0.00005 -0.00028 0.00003 -0.00026 2.08885 A67 2.11289 0.00000 0.00003 -0.00009 -0.00006 2.11283 A68 2.08119 0.00005 0.00025 0.00006 0.00032 2.08151 A69 2.11122 0.00009 0.00021 0.00008 0.00029 2.11151 A70 2.08003 -0.00011 -0.00052 -0.00029 -0.00080 2.07923 A71 2.09192 0.00002 0.00030 0.00021 0.00051 2.09243 A72 2.06287 -0.00001 -0.00024 0.00031 0.00007 2.06293 A73 1.84870 0.00005 0.00024 -0.00023 0.00001 1.84872 A74 1.94808 -0.00002 -0.00029 -0.00002 -0.00031 1.94778 A75 1.94818 -0.00004 -0.00032 -0.00002 -0.00033 1.94785 A76 1.90699 -0.00002 0.00002 0.00000 0.00002 1.90701 A77 1.90720 -0.00001 0.00001 0.00000 0.00001 1.90721 A78 1.90350 0.00004 0.00034 0.00024 0.00058 1.90408 A79 1.98548 -0.00000 -0.00000 -0.00002 -0.00002 1.98546 A80 1.94917 -0.00000 -0.00001 -0.00001 -0.00002 1.94915 A81 1.93570 -0.00000 -0.00002 -0.00001 -0.00002 1.93568 A82 1.85998 -0.00000 -0.00002 -0.00001 -0.00003 1.85995 A83 1.89862 0.00000 0.00001 0.00001 0.00002 1.89864 A84 1.91318 0.00000 0.00002 0.00001 0.00003 1.91321 A85 1.90662 0.00000 0.00002 0.00001 0.00003 1.90665 A86 2.11156 -0.00001 -0.00005 -0.00004 -0.00009 2.11147 A87 2.09800 0.00001 0.00005 0.00004 0.00010 2.09809 A88 2.07362 -0.00000 -0.00001 -0.00000 -0.00001 2.07361 A89 2.11704 0.00000 0.00001 0.00000 0.00001 2.11705 A90 2.08940 -0.00000 -0.00000 0.00000 -0.00000 2.08940 A91 2.07675 -0.00000 -0.00001 -0.00000 -0.00001 2.07674 A92 2.08301 0.00000 0.00000 0.00000 0.00001 2.08301 A93 2.08549 -0.00000 -0.00000 -0.00001 -0.00001 2.08548 A94 2.11469 -0.00000 -0.00000 0.00000 0.00000 2.11469 A95 2.08983 -0.00000 -0.00001 -0.00001 -0.00003 2.08981 A96 2.17640 0.00000 0.00000 0.00001 0.00001 2.17641 A97 2.01695 0.00000 0.00001 0.00000 0.00001 2.01697 A98 2.09710 0.00000 0.00001 0.00001 0.00002 2.09712 A99 2.06697 -0.00000 -0.00001 -0.00000 -0.00001 2.06696 A100 2.11912 -0.00000 -0.00000 -0.00001 -0.00001 2.11911 A101 2.10577 0.00000 -0.00000 -0.00000 -0.00000 2.10577 A102 2.08158 0.00000 0.00001 0.00001 0.00001 2.08160 A103 2.09583 -0.00000 -0.00000 -0.00001 -0.00001 2.09582 A104 2.06384 0.00000 -0.00000 0.00002 0.00002 2.06385 A105 1.94773 -0.00000 -0.00001 -0.00001 -0.00002 1.94771 A106 1.94774 -0.00000 -0.00001 -0.00001 -0.00002 1.94772 A107 1.84886 -0.00000 -0.00001 -0.00001 -0.00002 1.84884 A108 1.90440 0.00000 0.00001 0.00001 0.00002 1.90442 A109 1.90692 0.00000 0.00001 0.00001 0.00002 1.90694 A110 1.90698 0.00000 0.00001 0.00001 0.00002 1.90699 D1 -1.01892 0.00000 0.00030 0.00040 0.00070 -1.01822 D2 -3.13908 0.00001 0.00025 0.00032 0.00057 -3.13850 D3 1.05240 0.00001 0.00027 0.00042 0.00069 1.05309 D4 0.97109 0.00001 -0.00029 -0.00036 -0.00065 0.97043 D5 -1.10983 0.00000 -0.00041 -0.00050 -0.00090 -1.11073 D6 3.05244 0.00001 -0.00036 -0.00046 -0.00082 3.05162 D7 3.09026 0.00000 -0.00018 -0.00025 -0.00043 3.08983 D8 1.00934 0.00000 -0.00029 -0.00039 -0.00068 1.00867 D9 -1.11157 0.00001 -0.00025 -0.00035 -0.00059 -1.11217 D10 -1.12185 -0.00000 -0.00039 -0.00050 -0.00088 -1.12273 D11 3.08042 -0.00001 -0.00050 -0.00063 -0.00113 3.07929 D12 0.95950 -0.00000 -0.00046 -0.00059 -0.00105 0.95845 D13 2.94316 0.00001 0.00020 0.00029 0.00049 2.94365 D14 -1.35328 -0.00001 0.00021 0.00027 0.00047 -1.35280 D15 0.75087 0.00000 0.00018 0.00031 0.00049 0.75136 D16 0.82823 0.00000 -0.00001 0.00004 0.00003 0.82826 D17 2.81498 -0.00001 -0.00000 0.00002 0.00001 2.81499 D18 -1.36405 -0.00000 -0.00003 0.00006 0.00003 -1.36403 D19 -1.23489 0.00001 0.00026 0.00029 0.00056 -1.23433 D20 0.75186 -0.00000 0.00026 0.00027 0.00054 0.75240 D21 2.85601 0.00001 0.00024 0.00032 0.00055 2.85656 D22 1.04678 -0.00000 -0.00004 -0.00011 -0.00015 1.04663 D23 3.13408 0.00000 0.00002 -0.00011 -0.00009 3.13399 D24 -1.03596 -0.00000 0.00001 -0.00009 -0.00007 -1.03603 D25 -1.05225 -0.00000 -0.00029 -0.00030 -0.00059 -1.05284 D26 3.14151 -0.00000 -0.00034 -0.00031 -0.00065 3.14087 D27 1.02922 -0.00001 -0.00037 -0.00031 -0.00068 1.02854 D28 2.11012 0.00000 0.00105 0.00341 0.00445 2.11458 D29 -1.03600 0.00000 0.00089 0.00298 0.00388 -1.03212 D30 -2.05891 0.00001 0.00105 0.00339 0.00445 -2.05447 D31 1.07815 0.00000 0.00090 0.00297 0.00387 1.08202 D32 0.02578 0.00001 0.00108 0.00338 0.00446 0.03024 D33 -3.12034 0.00001 0.00093 0.00296 0.00389 -3.11646 D34 1.01077 0.00001 0.00023 0.00029 0.00052 1.01129 D35 -1.09280 0.00001 0.00026 0.00033 0.00059 -1.09220 D36 3.12654 0.00001 0.00025 0.00030 0.00055 3.12709 D37 -0.95560 0.00000 0.00012 0.00010 0.00022 -0.95538 D38 1.13004 0.00001 0.00029 0.00030 0.00058 1.13062 D39 -3.03540 0.00001 0.00028 0.00029 0.00058 -3.03483 D40 1.16394 -0.00000 0.00010 0.00008 0.00018 1.16412 D41 -3.03361 0.00000 0.00027 0.00028 0.00054 -3.03307 D42 -0.91586 0.00001 0.00026 0.00028 0.00054 -0.91532 D43 -3.01651 -0.00000 0.00011 0.00009 0.00021 -3.01630 D44 -0.93087 0.00000 0.00028 0.00029 0.00057 -0.93030 D45 1.18688 0.00001 0.00028 0.00029 0.00057 1.18744 D46 1.14895 0.00001 0.00023 0.00022 0.00045 1.14940 D47 -3.06449 0.00000 0.00018 0.00014 0.00032 -3.06417 D48 -0.96164 0.00000 0.00020 0.00017 0.00037 -0.96127 D49 -0.89352 -0.00000 0.00012 0.00023 0.00035 -0.89317 D50 1.20163 0.00000 0.00015 0.00025 0.00040 1.20203 D51 -2.97945 0.00000 0.00016 0.00026 0.00042 -2.97903 D52 0.62703 -0.00001 -0.00046 -0.00061 -0.00107 0.62597 D53 -1.36959 0.00000 -0.00047 -0.00074 -0.00121 -1.37080 D54 2.80937 0.00000 -0.00035 -0.00064 -0.00099 2.80839 D55 -1.53285 -0.00001 -0.00048 -0.00059 -0.00107 -1.53393 D56 2.75371 0.00000 -0.00049 -0.00073 -0.00122 2.75249 D57 0.64949 0.00000 -0.00037 -0.00063 -0.00099 0.64849 D58 2.66217 -0.00001 -0.00048 -0.00059 -0.00107 2.66111 D59 0.66555 0.00000 -0.00049 -0.00072 -0.00121 0.66434 D60 -1.43867 0.00000 -0.00036 -0.00062 -0.00099 -1.43966 D61 1.12620 0.00000 -0.00013 -0.00012 -0.00025 1.12595 D62 -2.98066 -0.00000 -0.00011 -0.00008 -0.00019 -2.98085 D63 -0.90908 -0.00000 -0.00014 -0.00013 -0.00027 -0.90935 D64 -0.60727 -0.00000 0.00035 0.00043 0.00078 -0.60649 D65 -2.70019 0.00002 0.00048 0.00079 0.00127 -2.69893 D66 1.55146 0.00001 0.00042 0.00045 0.00087 1.55232 D67 1.46868 -0.00000 0.00037 0.00063 0.00100 1.46968 D68 -0.62424 0.00002 0.00050 0.00099 0.00149 -0.62276 D69 -2.65578 0.00001 0.00044 0.00065 0.00109 -2.65469 D70 -2.76931 -0.00001 0.00025 0.00047 0.00072 -2.76859 D71 1.42096 0.00001 0.00038 0.00083 0.00121 1.42216 D72 -0.61058 0.00000 0.00032 0.00049 0.00081 -0.60977 D73 2.84392 0.00001 0.00051 0.00148 0.00199 2.84591 D74 0.67796 0.00001 0.00044 0.00132 0.00176 0.67972 D75 -1.36311 0.00001 0.00045 0.00142 0.00188 -1.36123 D76 -1.73177 -0.00002 -0.00125 -0.00294 -0.00419 -1.73595 D77 0.34358 -0.00001 -0.00123 -0.00301 -0.00424 0.33934 D78 2.43376 -0.00002 -0.00122 -0.00288 -0.00410 2.42966 D79 0.06493 0.00002 0.00157 0.00398 0.00555 0.07048 D80 2.18040 0.00003 0.00164 0.00402 0.00566 2.18605 D81 -1.96864 0.00001 0.00144 0.00417 0.00561 -1.96303 D82 -0.48711 -0.00002 -0.00123 -0.00324 -0.00447 -0.49158 D83 -2.63268 -0.00002 -0.00117 -0.00324 -0.00441 -2.63709 D84 1.52813 0.00001 -0.00090 -0.00302 -0.00392 1.52420 D85 -3.12668 -0.00001 -0.00039 -0.00636 -0.00675 -3.13343 D86 0.03104 -0.00001 -0.00069 -0.00716 -0.00786 0.02318 D87 -1.04357 0.00002 -0.00038 -0.00645 -0.00683 -1.05040 D88 2.11415 0.00002 -0.00069 -0.00724 -0.00793 2.10622 D89 1.05784 -0.00000 -0.00050 -0.00678 -0.00727 1.05056 D90 -2.06763 -0.00000 -0.00080 -0.00757 -0.00838 -2.07601 D91 -3.13757 0.00000 -0.00035 -0.00083 -0.00119 -3.13875 D92 0.01708 -0.00000 -0.00055 -0.00103 -0.00158 0.01550 D93 -0.01163 0.00000 -0.00007 -0.00006 -0.00012 -0.01175 D94 -3.14017 -0.00000 -0.00027 -0.00025 -0.00052 -3.14069 D95 3.13213 0.00000 0.00033 0.00077 0.00109 3.13323 D96 -0.00465 0.00000 0.00059 0.00115 0.00173 -0.00291 D97 0.00657 -0.00000 0.00002 -0.00002 -0.00000 0.00657 D98 -3.13021 0.00000 0.00028 0.00036 0.00064 -3.12957 D99 0.00946 -0.00000 0.00000 0.00001 0.00001 0.00946 D100 -3.13376 -0.00000 -0.00006 -0.00009 -0.00015 -3.13391 D101 3.13802 0.00000 0.00021 0.00020 0.00041 3.13843 D102 -0.00520 0.00000 0.00014 0.00011 0.00025 -0.00495 D103 -0.00210 0.00000 0.00011 0.00013 0.00024 -0.00185 D104 3.13644 0.00000 0.00006 0.00002 0.00008 3.13653 D105 3.14107 0.00000 0.00018 0.00022 0.00039 3.14147 D106 -0.00357 0.00000 0.00012 0.00011 0.00024 -0.00334 D107 -0.00289 -0.00000 -0.00016 -0.00021 -0.00037 -0.00326 D108 3.13566 -0.00000 -0.00018 -0.00027 -0.00045 3.13521 D109 -3.14113 -0.00000 -0.00010 -0.00009 -0.00019 -3.14132 D110 -0.00258 -0.00000 -0.00012 -0.00015 -0.00028 -0.00286 D111 -3.13694 -0.00002 -0.00064 -0.00050 -0.00114 -3.13808 D112 0.00142 -0.00002 -0.00070 -0.00061 -0.00131 0.00011 D113 0.00059 0.00000 0.00010 0.00016 0.00025 0.00084 D114 3.13734 0.00000 -0.00017 -0.00023 -0.00040 3.13694 D115 -3.13801 0.00000 0.00012 0.00021 0.00033 -3.13768 D116 -0.00127 0.00000 -0.00014 -0.00017 -0.00031 -0.00158 D117 -3.14138 -0.00001 -0.00026 -0.00026 -0.00053 3.14128 D118 -1.06757 -0.00001 -0.00025 -0.00041 -0.00066 -1.06824 D119 1.06770 -0.00001 -0.00025 -0.00012 -0.00037 1.06733 D120 -1.08275 -0.00000 -0.00009 -0.00003 -0.00013 -1.08288 D121 1.03814 -0.00000 -0.00010 -0.00004 -0.00013 1.03801 D122 3.11155 -0.00000 -0.00009 -0.00004 -0.00013 3.11142 D123 3.13726 -0.00000 -0.00016 -0.00041 -0.00057 3.13669 D124 -0.00368 -0.00000 -0.00016 -0.00042 -0.00058 -0.00427 D125 0.00013 -0.00000 -0.00001 0.00001 0.00000 0.00013 D126 -3.14081 -0.00000 -0.00001 -0.00000 -0.00001 -3.14083 D127 -3.13755 0.00000 0.00015 0.00038 0.00053 -3.13702 D128 0.00520 0.00000 0.00021 0.00056 0.00077 0.00597 D129 -0.00039 0.00000 -0.00001 -0.00003 -0.00004 -0.00043 D130 -3.14082 0.00000 0.00006 0.00015 0.00020 -3.14062 D131 -0.00006 0.00000 0.00001 -0.00000 0.00001 -0.00006 D132 -3.14152 -0.00000 -0.00001 -0.00005 -0.00006 -3.14158 D133 3.14089 0.00000 0.00001 0.00001 0.00002 3.14091 D134 -0.00057 0.00000 -0.00001 -0.00003 -0.00004 -0.00062 D135 0.00023 0.00000 0.00001 0.00002 0.00003 0.00026 D136 -3.14149 -0.00000 0.00001 -0.00003 -0.00002 -3.14151 D137 -3.14149 0.00000 0.00003 0.00006 0.00009 -3.14140 D138 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00001 D139 -0.00048 -0.00000 -0.00002 -0.00004 -0.00007 -0.00055 D140 3.14106 -0.00000 -0.00002 -0.00006 -0.00008 3.14098 D141 3.14122 -0.00000 -0.00002 0.00000 -0.00002 3.14120 D142 -0.00042 -0.00000 -0.00002 -0.00001 -0.00003 -0.00045 D143 0.00091 -0.00000 -0.00005 0.00005 0.00001 0.00092 D144 -3.14080 -0.00000 -0.00005 0.00001 -0.00004 -3.14084 D145 0.00056 0.00000 0.00002 0.00005 0.00007 0.00064 D146 3.14099 -0.00000 -0.00004 -0.00013 -0.00017 3.14082 D147 -3.14098 0.00000 0.00002 0.00007 0.00008 -3.14089 D148 -0.00055 -0.00000 -0.00004 -0.00012 -0.00016 -0.00071 D149 -1.06874 0.00000 0.00005 -0.00003 0.00001 -1.06872 D150 1.06713 0.00000 0.00005 -0.00003 0.00001 1.06714 D151 3.14083 0.00000 0.00004 -0.00003 0.00001 3.14084 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.040549 0.001800 NO RMS Displacement 0.007378 0.001200 NO Predicted change in Energy=-9.936425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198304 -1.227746 -0.015272 2 8 0 1.087861 -0.717719 -0.355147 3 6 0 1.850055 -0.421485 0.807923 4 8 0 2.042393 -1.582704 1.603571 5 6 0 0.812988 -2.148799 2.051147 6 6 0 -0.045180 -2.489405 0.837210 7 1 0 0.451113 -3.274003 0.251420 8 8 0 -1.333577 -2.924212 1.272368 9 6 0 -2.158875 -3.355012 0.207904 10 6 0 -2.258795 -2.347640 -0.947689 11 6 0 -0.989978 -1.539942 -1.280616 12 8 0 -1.525744 -0.362543 -1.887448 13 6 0 -2.898917 -0.247473 -1.510412 14 8 0 -3.167254 -1.307374 -0.596518 15 6 0 -3.222838 1.082835 -0.873126 16 6 0 -4.533004 1.339841 -0.440361 17 6 0 -4.861910 2.553142 0.145418 18 6 0 -3.882178 3.547211 0.301721 19 6 0 -2.575744 3.305292 -0.134039 20 6 0 -2.256826 2.074429 -0.717588 21 1 0 -1.245346 1.884792 -1.060774 22 1 0 -1.803018 4.058478 -0.030029 23 8 0 -4.307467 4.707333 0.883587 24 6 0 -3.364485 5.751141 1.064677 25 1 0 -3.910524 6.569227 1.538208 26 1 0 -2.538389 5.440735 1.718307 27 1 0 -2.954141 6.096072 0.106270 28 1 0 -5.870202 2.760100 0.490185 29 1 0 -5.297705 0.575669 -0.554191 30 1 0 -3.502284 -0.402454 -2.420929 31 1 0 -0.342237 -2.038607 -2.007642 32 1 0 -2.612658 -2.886184 -1.838150 33 8 0 -1.702822 -4.553019 -0.371361 34 6 0 -1.744020 -5.668224 0.510853 35 1 0 -1.094546 -5.520196 1.381070 36 1 0 -2.770122 -5.853323 0.862013 37 1 0 -1.398434 -6.531423 -0.062028 38 1 0 -3.148559 -3.490289 0.664430 39 1 0 0.267783 -1.443958 2.699787 40 1 0 1.065511 -3.036810 2.636383 41 6 0 3.194970 0.100497 0.386947 42 6 0 3.627731 1.364140 0.778687 43 6 0 4.880400 1.854246 0.395603 44 6 0 5.714540 1.059012 -0.396547 45 6 0 5.285690 -0.217719 -0.796786 46 6 0 4.041273 -0.687894 -0.407806 47 1 0 3.710953 -1.673929 -0.718236 48 1 0 5.949949 -0.816725 -1.411896 49 8 0 6.954741 1.427062 -0.831813 50 6 0 7.444752 2.704933 -0.460052 51 1 0 6.804974 3.510605 -0.844235 52 1 0 7.531053 2.803209 0.630320 53 1 0 8.436427 2.787704 -0.908694 54 1 0 5.187814 2.842544 0.717312 55 1 0 2.983975 1.987296 1.395339 56 1 0 1.300305 0.328429 1.405557 57 1 0 -0.754815 -0.483811 0.575483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1467724 0.0870426 0.0596806 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3131.4050764386 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000206 -0.000040 -0.001230 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1493.82034724 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004816 -0.000006330 0.000039309 2 8 -0.000013819 0.000002020 -0.000026446 3 6 0.000025963 0.000009271 0.000008790 4 8 -0.000006689 -0.000008808 0.000005095 5 6 0.000001843 0.000002364 -0.000007497 6 6 0.000007426 0.000006509 0.000006579 7 1 0.000000645 -0.000001164 -0.000001540 8 8 -0.000003940 -0.000004954 -0.000006044 9 6 0.000004089 0.000007154 -0.000000018 10 6 -0.000016888 0.000009086 -0.000003927 11 6 -0.000006138 0.000015081 -0.000012218 12 8 0.000047572 -0.000045462 0.000008618 13 6 -0.000001945 0.000042848 0.000006392 14 8 0.000003955 -0.000032012 0.000018496 15 6 -0.000005672 0.000004951 -0.000066424 16 6 0.000001032 0.000017190 0.000033360 17 6 -0.000009729 0.000025552 0.000040303 18 6 0.000075859 -0.000184471 -0.000107133 19 6 -0.000042480 0.000092482 0.000014765 20 6 0.000015954 -0.000060460 0.000035654 21 1 0.000002663 0.000008246 0.000000198 22 1 0.000008685 -0.000014887 0.000007549 23 8 -0.000041625 0.000109462 0.000079789 24 6 -0.000038579 0.000042042 -0.000101584 25 1 0.000000681 0.000000693 0.000015002 26 1 0.000006276 -0.000000831 0.000019005 27 1 0.000001590 -0.000006737 0.000019300 28 1 0.000004554 -0.000007095 -0.000009738 29 1 0.000011475 -0.000016731 -0.000008410 30 1 -0.000011724 0.000003985 -0.000000342 31 1 -0.000002961 0.000007780 -0.000008888 32 1 -0.000000236 -0.000001403 0.000000778 33 8 0.000000869 -0.000000654 0.000000028 34 6 0.000003689 0.000003463 -0.000000805 35 1 0.000000439 0.000000535 0.000000365 36 1 0.000002228 -0.000000341 0.000000873 37 1 0.000000645 -0.000000230 -0.000000272 38 1 -0.000001124 -0.000002354 0.000000328 39 1 0.000000211 -0.000000438 0.000001013 40 1 0.000002287 -0.000001148 0.000001865 41 6 -0.000008427 0.000000215 -0.000001946 42 6 0.000006645 0.000001435 0.000003246 43 6 0.000000944 -0.000000452 -0.000002036 44 6 -0.000004046 -0.000000373 0.000003396 45 6 -0.000000244 -0.000001564 0.000000470 46 6 -0.000000722 -0.000002922 -0.000000572 47 1 -0.000001881 -0.000001011 0.000000617 48 1 -0.000000605 -0.000000170 0.000000057 49 8 0.000002154 0.000002780 -0.000002417 50 6 -0.000001704 -0.000004211 0.000001252 51 1 -0.000000814 -0.000000271 -0.000000714 52 1 -0.000001126 -0.000000427 0.000000609 53 1 -0.000001623 -0.000000658 -0.000000089 54 1 -0.000000824 -0.000001013 0.000000550 55 1 -0.000001479 -0.000000924 0.000000303 56 1 -0.000006453 -0.000001816 -0.000000379 57 1 -0.000002058 -0.000002822 -0.000004516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184471 RMS 0.000026931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161909 RMS 0.000012967 Search for a local minimum. Step number 11 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.11D-06 DEPred=-9.94D-07 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 8.4853D-01 8.0400D-02 Trust test= 2.12D+00 RLast= 2.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00369 0.00589 0.00690 0.00766 Eigenvalues --- 0.01005 0.01093 0.01164 0.01391 0.01449 Eigenvalues --- 0.01484 0.01555 0.01606 0.01648 0.01824 Eigenvalues --- 0.02062 0.02084 0.02095 0.02108 0.02118 Eigenvalues --- 0.02120 0.02129 0.02138 0.02139 0.02144 Eigenvalues --- 0.02151 0.02152 0.02156 0.02163 0.02195 Eigenvalues --- 0.02200 0.02280 0.02713 0.03453 0.03995 Eigenvalues --- 0.04139 0.04181 0.04779 0.05109 0.05358 Eigenvalues --- 0.05507 0.05890 0.06196 0.06386 0.06530 Eigenvalues --- 0.06568 0.06691 0.06902 0.07003 0.07197 Eigenvalues --- 0.07520 0.08716 0.09123 0.09540 0.09869 Eigenvalues --- 0.09977 0.09986 0.10029 0.10073 0.10253 Eigenvalues --- 0.10569 0.10644 0.11262 0.11371 0.12422 Eigenvalues --- 0.14368 0.14670 0.14941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16105 0.16181 0.16228 0.17204 0.17482 Eigenvalues --- 0.17591 0.18733 0.18867 0.19903 0.20452 Eigenvalues --- 0.20933 0.22000 0.22265 0.22970 0.23162 Eigenvalues --- 0.23314 0.23638 0.24001 0.24994 0.25000 Eigenvalues --- 0.25000 0.25001 0.25149 0.25433 0.26320 Eigenvalues --- 0.28331 0.29008 0.29187 0.30268 0.31120 Eigenvalues --- 0.32096 0.33114 0.33230 0.33428 0.33446 Eigenvalues --- 0.33566 0.33662 0.33799 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34141 0.34373 0.34459 Eigenvalues --- 0.34572 0.34630 0.34773 0.34827 0.34971 Eigenvalues --- 0.35088 0.35142 0.35332 0.35351 0.35366 Eigenvalues --- 0.35451 0.35481 0.35535 0.36187 0.37626 Eigenvalues --- 0.38164 0.38535 0.39328 0.40008 0.40249 Eigenvalues --- 0.40913 0.41176 0.41515 0.41751 0.41801 Eigenvalues --- 0.41895 0.41917 0.42078 0.42559 0.42723 Eigenvalues --- 0.44074 0.44573 0.45224 0.45593 0.46461 Eigenvalues --- 0.46799 0.47500 0.47728 0.51975 0.55252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.17118264D-07. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.05928 0.65413 -1.31702 0.60361 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00209081 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69235 -0.00002 -0.00009 0.00002 -0.00007 2.69228 R2 2.89193 0.00001 0.00006 -0.00002 0.00003 2.89197 R3 2.88164 -0.00000 -0.00003 0.00002 -0.00002 2.88162 R4 2.08053 0.00000 0.00001 -0.00000 0.00001 2.08055 R5 2.68675 0.00001 0.00008 -0.00003 0.00005 2.68680 R6 2.68479 -0.00001 -0.00004 0.00001 -0.00002 2.68477 R7 2.83993 -0.00000 -0.00003 0.00001 -0.00001 2.83991 R8 2.08878 -0.00000 -0.00000 -0.00000 -0.00000 2.08877 R9 2.69392 0.00000 -0.00001 0.00002 0.00001 2.69393 R10 2.88213 -0.00000 -0.00001 -0.00000 -0.00001 2.88212 R11 2.08280 -0.00000 0.00000 -0.00000 0.00000 2.08280 R12 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R13 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 R14 2.69800 0.00001 0.00002 0.00000 0.00002 2.69802 R15 2.67234 0.00000 -0.00002 0.00001 -0.00001 2.67232 R16 2.90316 0.00000 0.00001 0.00000 0.00001 2.90317 R17 2.65824 0.00000 -0.00000 0.00000 0.00000 2.65824 R18 2.07542 -0.00000 -0.00000 0.00000 0.00000 2.07542 R19 2.91111 -0.00000 0.00000 0.00004 0.00004 2.91115 R20 2.69296 0.00000 0.00010 -0.00007 0.00003 2.69299 R21 2.07713 -0.00000 -0.00002 0.00002 -0.00000 2.07712 R22 2.70010 0.00001 0.00013 -0.00005 0.00008 2.70018 R23 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 R24 2.69973 -0.00001 -0.00019 0.00010 -0.00009 2.69964 R25 2.69284 -0.00003 -0.00019 0.00006 -0.00013 2.69271 R26 2.85391 -0.00001 0.00026 -0.00022 0.00004 2.85395 R27 2.08480 0.00001 0.00005 -0.00000 0.00005 2.08485 R28 2.65227 -0.00002 -0.00064 0.00041 -0.00024 2.65204 R29 2.63251 0.00002 0.00038 -0.00022 0.00016 2.63267 R30 2.62081 -0.00001 0.00064 -0.00046 0.00018 2.62099 R31 2.05423 -0.00000 0.00003 -0.00002 0.00001 2.05424 R32 2.65402 -0.00003 -0.00006 0.00001 -0.00005 2.65398 R33 2.05133 0.00001 -0.00022 0.00018 -0.00003 2.05130 R34 2.64236 0.00004 0.00024 -0.00006 0.00018 2.64254 R35 2.58093 -0.00016 -0.00061 0.00027 -0.00034 2.58059 R36 2.64377 -0.00006 -0.00027 0.00009 -0.00018 2.64359 R37 2.04860 0.00002 -0.00002 0.00004 0.00002 2.04862 R38 2.05001 0.00000 0.00003 -0.00002 0.00001 2.05002 R39 2.68018 -0.00006 0.00015 -0.00021 -0.00006 2.68012 R40 2.06288 -0.00000 0.00003 -0.00003 0.00001 2.06289 R41 2.07528 0.00001 -0.00013 0.00013 -0.00000 2.07527 R42 2.07518 0.00001 -0.00012 0.00012 -0.00000 2.07518 R43 2.68825 0.00000 0.00003 -0.00002 0.00001 2.68826 R44 2.07096 -0.00000 -0.00001 0.00000 -0.00000 2.07096 R45 2.07909 -0.00000 -0.00001 0.00000 -0.00000 2.07909 R46 2.06382 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R47 2.63041 0.00000 0.00001 -0.00000 0.00001 2.63042 R48 2.65197 -0.00000 -0.00000 -0.00000 -0.00000 2.65196 R49 2.64301 -0.00000 -0.00001 0.00000 -0.00001 2.64300 R50 2.05538 -0.00000 -0.00000 -0.00000 -0.00000 2.05538 R51 2.64270 0.00000 0.00001 -0.00000 0.00000 2.64271 R52 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R53 2.65515 -0.00000 0.00000 -0.00000 0.00000 2.65515 R54 2.57933 -0.00000 -0.00002 0.00001 -0.00001 2.57932 R55 2.61912 0.00000 0.00000 0.00000 0.00000 2.61913 R56 2.05138 0.00000 0.00000 -0.00000 0.00000 2.05138 R57 2.05080 -0.00000 -0.00000 0.00000 -0.00000 2.05080 R58 2.68000 0.00000 0.00002 -0.00001 0.00001 2.68001 R59 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07527 R60 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07527 R61 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 A1 1.91526 0.00000 0.00016 -0.00008 0.00009 1.91534 A2 1.92198 0.00000 0.00003 -0.00002 0.00001 1.92199 A3 1.92029 0.00000 0.00006 -0.00001 0.00004 1.92033 A4 1.92346 -0.00000 -0.00007 0.00005 -0.00002 1.92344 A5 1.88467 0.00000 -0.00013 0.00007 -0.00006 1.88462 A6 1.89775 -0.00000 -0.00006 -0.00001 -0.00007 1.89768 A7 1.94270 0.00000 -0.00002 0.00002 0.00000 1.94270 A8 1.93950 -0.00000 -0.00003 0.00001 -0.00001 1.93948 A9 1.89967 0.00000 0.00002 -0.00001 0.00002 1.89968 A10 1.89339 -0.00000 -0.00004 0.00002 -0.00002 1.89337 A11 1.89612 0.00000 0.00004 -0.00002 0.00002 1.89614 A12 1.89553 0.00000 0.00000 -0.00000 -0.00000 1.89553 A13 1.94004 -0.00000 0.00000 -0.00000 0.00000 1.94004 A14 1.96454 0.00000 -0.00003 0.00002 -0.00001 1.96452 A15 1.90079 -0.00000 -0.00004 0.00000 -0.00004 1.90075 A16 1.93630 -0.00000 0.00001 -0.00001 0.00000 1.93631 A17 1.86656 0.00000 0.00001 -0.00001 0.00000 1.86656 A18 1.91018 0.00000 -0.00001 0.00001 0.00000 1.91018 A19 1.95488 0.00000 0.00003 0.00000 0.00003 1.95491 A20 1.89517 -0.00000 0.00000 0.00000 0.00000 1.89517 A21 1.89185 -0.00000 0.00002 -0.00002 0.00001 1.89186 A22 1.91476 0.00000 0.00010 -0.00005 0.00005 1.91481 A23 1.90770 -0.00000 -0.00013 0.00006 -0.00007 1.90763 A24 1.90707 0.00000 0.00002 -0.00001 0.00001 1.90708 A25 1.91047 0.00000 0.00000 0.00002 0.00002 1.91049 A26 1.93153 -0.00000 -0.00002 0.00000 -0.00001 1.93151 A27 1.97143 0.00000 0.00002 -0.00002 0.00000 1.97144 A28 1.98712 -0.00000 0.00001 0.00000 0.00001 1.98713 A29 1.96082 0.00000 0.00000 -0.00000 0.00000 1.96082 A30 1.82403 0.00000 0.00000 0.00000 0.00001 1.82403 A31 1.84396 0.00000 0.00001 0.00001 0.00003 1.84399 A32 1.91222 -0.00000 -0.00004 -0.00001 -0.00005 1.91217 A33 1.93738 -0.00000 0.00001 -0.00001 0.00000 1.93738 A34 2.04069 -0.00000 0.00006 -0.00001 0.00005 2.04074 A35 1.91215 -0.00000 0.00001 -0.00000 0.00000 1.91216 A36 1.88498 0.00000 0.00000 -0.00000 0.00000 1.88498 A37 1.76765 -0.00000 -0.00002 0.00001 -0.00000 1.76764 A38 1.92513 0.00000 0.00003 -0.00003 0.00000 1.92514 A39 1.93057 -0.00000 -0.00010 0.00004 -0.00006 1.93051 A40 1.93437 0.00001 0.00005 0.00003 0.00008 1.93445 A41 1.95884 -0.00001 -0.00015 -0.00003 -0.00018 1.95866 A42 1.91493 -0.00000 0.00003 -0.00003 0.00000 1.91493 A43 1.78748 -0.00000 0.00004 0.00004 0.00009 1.78757 A44 1.97393 -0.00001 -0.00003 -0.00005 -0.00008 1.97385 A45 1.89166 0.00001 0.00004 0.00005 0.00009 1.89174 A46 1.89093 -0.00001 0.00003 -0.00002 0.00001 1.89095 A47 1.86538 0.00001 0.00000 -0.00003 -0.00002 1.86536 A48 1.96977 -0.00001 -0.00007 -0.00000 -0.00007 1.96970 A49 1.87187 0.00000 0.00024 -0.00009 0.00015 1.87202 A50 1.92215 -0.00000 0.00008 -0.00004 0.00003 1.92218 A51 1.89846 -0.00000 -0.00002 -0.00001 -0.00003 1.89843 A52 1.93340 0.00000 -0.00023 0.00017 -0.00006 1.93334 A53 1.83887 -0.00000 -0.00017 -0.00004 -0.00020 1.83866 A54 2.08476 0.00004 0.00037 -0.00017 0.00020 2.08496 A55 2.12397 -0.00003 -0.00048 0.00028 -0.00020 2.12377 A56 2.07436 -0.00000 0.00011 -0.00011 0.00000 2.07436 A57 2.10809 0.00000 -0.00013 0.00012 -0.00001 2.10808 A58 2.08939 0.00002 0.00034 -0.00014 0.00020 2.08959 A59 2.08563 -0.00002 -0.00020 0.00001 -0.00019 2.08544 A60 2.09530 0.00001 -0.00005 0.00008 0.00004 2.09534 A61 2.11908 -0.00000 -0.00040 0.00027 -0.00013 2.11896 A62 2.06880 -0.00001 0.00044 -0.00035 0.00009 2.06889 A63 2.08821 -0.00002 0.00014 -0.00021 -0.00007 2.08813 A64 2.01686 0.00005 0.00006 0.00011 0.00018 2.01703 A65 2.17812 -0.00004 -0.00020 0.00010 -0.00010 2.17801 A66 2.08885 0.00002 -0.00025 0.00025 0.00000 2.08885 A67 2.11283 -0.00002 0.00003 -0.00011 -0.00008 2.11275 A68 2.08151 0.00000 0.00022 -0.00015 0.00007 2.08158 A69 2.11151 -0.00001 0.00017 -0.00013 0.00004 2.11155 A70 2.07923 -0.00000 -0.00045 0.00030 -0.00016 2.07908 A71 2.09243 0.00001 0.00028 -0.00016 0.00011 2.09255 A72 2.06293 -0.00003 -0.00020 0.00023 0.00003 2.06296 A73 1.84872 0.00002 0.00015 -0.00002 0.00013 1.84885 A74 1.94778 0.00001 -0.00027 0.00027 0.00000 1.94778 A75 1.94785 0.00002 -0.00028 0.00029 0.00001 1.94786 A76 1.90701 -0.00001 0.00004 -0.00010 -0.00006 1.90695 A77 1.90721 -0.00001 0.00002 -0.00009 -0.00007 1.90714 A78 1.90408 -0.00002 0.00034 -0.00035 -0.00002 1.90407 A79 1.98546 -0.00000 -0.00000 -0.00000 -0.00000 1.98545 A80 1.94915 0.00000 -0.00001 0.00001 -0.00000 1.94915 A81 1.93568 -0.00000 -0.00001 0.00001 -0.00001 1.93567 A82 1.85995 -0.00000 -0.00002 0.00001 -0.00001 1.85994 A83 1.89864 -0.00000 0.00001 -0.00001 0.00000 1.89864 A84 1.91321 0.00000 0.00001 -0.00001 0.00001 1.91322 A85 1.90665 0.00000 0.00002 -0.00001 0.00001 1.90665 A86 2.11147 -0.00000 -0.00004 0.00002 -0.00002 2.11145 A87 2.09809 0.00000 0.00005 -0.00002 0.00003 2.09812 A88 2.07361 -0.00000 -0.00001 0.00000 -0.00000 2.07361 A89 2.11705 0.00000 0.00001 -0.00000 0.00000 2.11706 A90 2.08940 -0.00000 -0.00000 0.00000 -0.00000 2.08939 A91 2.07674 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A92 2.08301 0.00000 0.00000 -0.00000 0.00000 2.08301 A93 2.08548 0.00000 -0.00000 0.00000 -0.00000 2.08548 A94 2.11469 -0.00000 -0.00000 0.00000 -0.00000 2.11469 A95 2.08981 -0.00000 -0.00001 0.00001 -0.00001 2.08980 A96 2.17641 -0.00000 0.00000 -0.00000 -0.00000 2.17641 A97 2.01697 0.00000 0.00001 -0.00000 0.00001 2.01698 A98 2.09712 0.00000 0.00001 -0.00000 0.00001 2.09712 A99 2.06696 0.00000 -0.00001 0.00001 -0.00000 2.06695 A100 2.11911 -0.00000 -0.00000 -0.00000 -0.00000 2.11911 A101 2.10577 0.00000 -0.00000 0.00000 -0.00000 2.10577 A102 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A103 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09581 A104 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 A105 1.94771 -0.00000 -0.00001 0.00000 -0.00001 1.94771 A106 1.94772 -0.00000 -0.00001 0.00001 -0.00000 1.94771 A107 1.84884 -0.00000 -0.00001 0.00000 -0.00000 1.84884 A108 1.90442 0.00000 0.00001 -0.00001 0.00000 1.90443 A109 1.90694 0.00000 0.00001 -0.00000 0.00001 1.90694 A110 1.90699 0.00000 0.00001 -0.00000 0.00000 1.90700 D1 -1.01822 0.00000 0.00026 -0.00011 0.00015 -1.01808 D2 -3.13850 0.00000 0.00022 -0.00011 0.00010 -3.13840 D3 1.05309 0.00000 0.00023 -0.00008 0.00016 1.05324 D4 0.97043 0.00000 -0.00025 0.00014 -0.00011 0.97032 D5 -1.11073 0.00000 -0.00035 0.00019 -0.00016 -1.11089 D6 3.05162 0.00000 -0.00031 0.00018 -0.00013 3.05150 D7 3.08983 0.00000 -0.00015 0.00010 -0.00006 3.08977 D8 1.00867 0.00000 -0.00025 0.00015 -0.00011 1.00856 D9 -1.11217 0.00000 -0.00021 0.00014 -0.00007 -1.11224 D10 -1.12273 -0.00000 -0.00034 0.00016 -0.00018 -1.12291 D11 3.07929 -0.00000 -0.00044 0.00021 -0.00023 3.07906 D12 0.95845 0.00000 -0.00040 0.00020 -0.00020 0.95826 D13 2.94365 -0.00000 0.00017 -0.00023 -0.00007 2.94359 D14 -1.35280 -0.00000 0.00017 -0.00018 -0.00002 -1.35282 D15 0.75136 0.00000 0.00014 -0.00017 -0.00002 0.75134 D16 0.82826 -0.00000 -0.00001 -0.00016 -0.00017 0.82810 D17 2.81499 -0.00000 -0.00001 -0.00011 -0.00012 2.81488 D18 -1.36403 -0.00000 -0.00004 -0.00009 -0.00013 -1.36415 D19 -1.23433 0.00000 0.00022 -0.00027 -0.00005 -1.23438 D20 0.75240 -0.00000 0.00022 -0.00022 -0.00000 0.75240 D21 2.85656 0.00000 0.00019 -0.00020 -0.00001 2.85655 D22 1.04663 -0.00000 -0.00003 -0.00001 -0.00004 1.04658 D23 3.13399 0.00000 0.00001 -0.00003 -0.00002 3.13397 D24 -1.03603 0.00000 0.00001 -0.00003 -0.00002 -1.03605 D25 -1.05284 0.00000 -0.00025 0.00013 -0.00012 -1.05296 D26 3.14087 -0.00000 -0.00029 0.00014 -0.00014 3.14073 D27 1.02854 -0.00000 -0.00032 0.00016 -0.00016 1.02839 D28 2.11458 0.00000 0.00094 0.00030 0.00124 2.11582 D29 -1.03212 0.00000 0.00081 0.00027 0.00108 -1.03104 D30 -2.05447 0.00000 0.00095 0.00030 0.00125 -2.05322 D31 1.08202 0.00000 0.00081 0.00027 0.00109 1.08310 D32 0.03024 0.00001 0.00098 0.00028 0.00126 0.03150 D33 -3.11646 0.00000 0.00084 0.00026 0.00110 -3.11536 D34 1.01129 0.00000 0.00020 -0.00007 0.00013 1.01142 D35 -1.09220 0.00000 0.00023 -0.00008 0.00015 -1.09206 D36 3.12709 0.00000 0.00022 -0.00008 0.00014 3.12723 D37 -0.95538 0.00000 0.00010 -0.00008 0.00002 -0.95536 D38 1.13062 0.00000 0.00025 -0.00015 0.00010 1.13072 D39 -3.03483 0.00000 0.00024 -0.00015 0.00010 -3.03473 D40 1.16412 -0.00000 0.00008 -0.00008 0.00001 1.16412 D41 -3.03307 0.00000 0.00023 -0.00015 0.00008 -3.03299 D42 -0.91532 0.00000 0.00023 -0.00015 0.00008 -0.91525 D43 -3.01630 0.00000 0.00010 -0.00007 0.00003 -3.01627 D44 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0.00166 2.18771 D81 -1.96303 0.00001 0.00130 0.00034 0.00164 -1.96139 D82 -0.49158 -0.00001 -0.00109 -0.00022 -0.00131 -0.49289 D83 -2.63709 -0.00000 -0.00106 -0.00017 -0.00123 -2.63832 D84 1.52420 -0.00000 -0.00082 -0.00034 -0.00116 1.52304 D85 -3.13343 0.00000 -0.00042 0.00009 -0.00033 -3.13376 D86 0.02318 0.00000 -0.00070 0.00029 -0.00041 0.02277 D87 -1.05040 0.00001 -0.00041 0.00002 -0.00039 -1.05078 D88 2.10622 0.00001 -0.00068 0.00022 -0.00046 2.10576 D89 1.05056 0.00001 -0.00053 0.00009 -0.00043 1.05013 D90 -2.07601 0.00001 -0.00080 0.00029 -0.00051 -2.07652 D91 -3.13875 0.00000 -0.00031 0.00024 -0.00008 -3.13883 D92 0.01550 0.00000 -0.00048 0.00037 -0.00011 0.01539 D93 -0.01175 0.00000 -0.00005 0.00005 -0.00000 -0.01176 D94 -3.14069 0.00000 -0.00022 0.00018 -0.00004 -3.14073 D95 3.13323 -0.00000 0.00028 -0.00022 0.00006 3.13329 D96 -0.00291 -0.00000 0.00050 -0.00040 0.00009 -0.00282 D97 0.00657 -0.00000 0.00001 -0.00003 -0.00002 0.00655 D98 -3.12957 -0.00000 0.00022 -0.00021 0.00001 -3.12955 D99 0.00946 0.00000 0.00000 0.00001 0.00001 0.00947 D100 -3.13391 0.00000 -0.00005 0.00006 0.00000 -3.13391 D101 3.13843 -0.00000 0.00017 -0.00013 0.00004 3.13847 D102 -0.00495 -0.00000 0.00012 -0.00008 0.00004 -0.00491 D103 -0.00185 -0.00000 0.00009 -0.00008 0.00001 -0.00184 D104 3.13653 -0.00000 0.00004 -0.00006 -0.00002 3.13651 D105 3.14147 -0.00000 0.00015 -0.00013 0.00002 3.14149 D106 -0.00334 -0.00000 0.00010 -0.00011 -0.00001 -0.00335 D107 -0.00326 0.00000 -0.00014 0.00010 -0.00003 -0.00329 D108 3.13521 0.00000 -0.00015 0.00011 -0.00004 3.13517 D109 -3.14132 0.00000 -0.00008 0.00008 -0.00000 -3.14132 D110 -0.00286 0.00000 -0.00009 0.00009 -0.00000 -0.00286 D111 -3.13808 0.00000 -0.00028 0.00047 0.00019 -3.13789 D112 0.00011 0.00000 -0.00034 0.00049 0.00016 0.00027 D113 0.00084 0.00000 0.00009 -0.00005 0.00004 0.00088 D114 3.13694 0.00000 -0.00013 0.00013 0.00000 3.13695 D115 -3.13768 -0.00000 0.00010 -0.00006 0.00004 -3.13764 D116 -0.00158 0.00000 -0.00012 0.00012 0.00001 -0.00157 D117 3.14128 0.00000 -0.00006 0.00012 0.00007 3.14134 D118 -1.06824 0.00000 -0.00007 0.00014 0.00008 -1.06816 D119 1.06733 -0.00000 -0.00003 0.00009 0.00006 1.06739 D120 -1.08288 -0.00000 -0.00008 -0.00003 -0.00012 -1.08300 D121 1.03801 -0.00000 -0.00008 -0.00004 -0.00012 1.03789 D122 3.11142 -0.00000 -0.00008 -0.00004 -0.00012 3.11130 D123 3.13669 -0.00000 -0.00014 -0.00002 -0.00016 3.13653 D124 -0.00427 -0.00000 -0.00014 -0.00002 -0.00016 -0.00443 D125 0.00013 -0.00000 -0.00001 0.00001 0.00000 0.00014 D126 -3.14083 -0.00000 -0.00001 0.00001 -0.00000 -3.14083 D127 -3.13702 0.00000 0.00013 0.00002 0.00014 -3.13688 D128 0.00597 0.00000 0.00019 0.00003 0.00021 0.00618 D129 -0.00043 -0.00000 -0.00001 -0.00001 -0.00002 -0.00044 D130 -3.14062 0.00000 0.00005 0.00000 0.00005 -3.14057 D131 -0.00006 0.00000 0.00001 -0.00000 0.00000 -0.00005 D132 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D133 3.14091 0.00000 0.00001 -0.00000 0.00001 3.14092 D134 -0.00062 0.00000 -0.00001 0.00000 -0.00001 -0.00062 D135 0.00026 0.00000 0.00001 -0.00000 0.00001 0.00026 D136 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D137 -3.14140 0.00000 0.00003 -0.00001 0.00002 -3.14139 D138 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 D139 -0.00055 -0.00000 -0.00002 0.00000 -0.00002 -0.00057 D140 3.14098 -0.00000 -0.00002 -0.00000 -0.00002 3.14096 D141 3.14120 -0.00000 -0.00002 0.00000 -0.00001 3.14119 D142 -0.00045 -0.00000 -0.00002 -0.00000 -0.00002 -0.00047 D143 0.00092 -0.00000 -0.00004 -0.00002 -0.00006 0.00086 D144 -3.14084 -0.00000 -0.00004 -0.00002 -0.00006 -3.14090 D145 0.00064 0.00000 0.00002 0.00000 0.00002 0.00066 D146 3.14082 -0.00000 -0.00004 -0.00001 -0.00005 3.14077 D147 -3.14089 0.00000 0.00002 0.00001 0.00002 -3.14087 D148 -0.00071 -0.00000 -0.00004 -0.00001 -0.00005 -0.00076 D149 -1.06872 0.00000 0.00004 0.00002 0.00006 -1.06867 D150 1.06714 0.00000 0.00004 0.00002 0.00006 1.06720 D151 3.14084 0.00000 0.00004 0.00002 0.00005 3.14089 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008090 0.001800 NO RMS Displacement 0.002091 0.001200 NO Predicted change in Energy=-1.911292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196307 -1.227832 -0.014856 2 8 0 1.089278 -0.716607 -0.354971 3 6 0 1.851858 -0.420711 0.807961 4 8 0 2.045392 -1.582396 1.602616 5 6 0 0.816594 -2.149584 2.050485 6 6 0 -0.041954 -2.489950 0.836756 7 1 0 0.454498 -3.273907 0.250248 8 8 0 -1.329908 -2.925766 1.272246 9 6 0 -2.155378 -3.356578 0.207928 10 6 0 -2.256382 -2.348749 -0.947177 11 6 0 -0.988340 -1.539765 -1.280030 12 8 0 -1.525219 -0.362184 -1.885627 13 6 0 -2.898732 -0.249347 -1.509339 14 8 0 -3.165699 -1.309428 -0.595361 15 6 0 -3.225131 1.080613 -0.872539 16 6 0 -4.535821 1.335982 -0.440798 17 6 0 -4.866713 2.549040 0.144593 18 6 0 -3.888415 3.544396 0.301450 19 6 0 -2.581291 3.304018 -0.133400 20 6 0 -2.260446 2.073530 -0.716455 21 1 0 -1.248523 1.884986 -1.058947 22 1 0 -1.809632 4.058255 -0.028973 23 8 0 -4.315369 4.703997 0.882715 24 6 0 -3.373809 5.749007 1.064020 25 1 0 -3.920983 6.566588 1.537118 26 1 0 -2.547626 5.439784 1.718097 27 1 0 -2.963441 6.094252 0.105737 28 1 0 -5.875539 2.754639 0.488557 29 1 0 -5.299618 0.570953 -0.554998 30 1 0 -3.501519 -0.405530 -2.420067 31 1 0 -0.340557 -2.037421 -2.007719 32 1 0 -2.609999 -2.887167 -1.837811 33 8 0 -1.698877 -4.554078 -0.372031 34 6 0 -1.738991 -5.669663 0.509763 35 1 0 -1.089107 -5.521640 1.379673 36 1 0 -2.764798 -5.855437 0.861424 37 1 0 -1.393273 -6.532445 -0.063665 38 1 0 -3.144808 -3.492608 0.664781 39 1 0 0.271262 -1.445511 2.699853 40 1 0 1.070008 -3.037796 2.635030 41 6 0 3.196183 0.102566 0.386734 42 6 0 3.628806 1.365638 0.780477 43 6 0 4.881006 1.856892 0.397340 44 6 0 5.714818 1.063420 -0.396923 45 6 0 5.286100 -0.212715 -0.799198 46 6 0 4.042152 -0.684055 -0.410122 47 1 0 3.711926 -1.669610 -0.722166 48 1 0 5.950086 -0.810343 -1.415941 49 8 0 6.954550 1.432713 -0.832454 50 6 0 7.444365 2.710098 -0.458754 51 1 0 6.803965 3.516215 -0.840956 52 1 0 7.531499 2.806414 0.631726 53 1 0 8.435649 2.794067 -0.908037 54 1 0 5.188316 2.844706 0.720634 55 1 0 2.985306 1.987428 1.398772 56 1 0 1.301851 0.328347 1.406428 57 1 0 -0.753169 -0.484730 0.576630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1467814 0.0869894 0.0596536 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3131.1780109243 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000067 -0.000007 -0.000454 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1493.82034766 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000882 -0.000001641 0.000015533 2 8 -0.000001168 0.000006340 -0.000009214 3 6 0.000006521 0.000002672 0.000000811 4 8 0.000000550 -0.000004176 0.000005099 5 6 -0.000000414 0.000001542 -0.000005875 6 6 0.000003859 0.000000946 0.000003926 7 1 0.000000091 -0.000001460 0.000000980 8 8 -0.000000782 -0.000001875 -0.000003379 9 6 0.000001845 0.000005804 0.000000563 10 6 -0.000008230 -0.000003582 -0.000010908 11 6 -0.000013437 0.000000689 -0.000003665 12 8 0.000038876 -0.000016495 0.000020895 13 6 -0.000002281 -0.000009922 -0.000027407 14 8 0.000007544 -0.000007084 0.000009642 15 6 -0.000002737 0.000040089 0.000045803 16 6 0.000035102 -0.000073941 -0.000026797 17 6 -0.000033264 0.000077075 0.000041034 18 6 0.000015704 -0.000051178 -0.000048897 19 6 -0.000020843 0.000036738 -0.000019184 20 6 -0.000018040 0.000001824 0.000003933 21 1 0.000008658 -0.000003011 0.000002105 22 1 0.000003531 -0.000005105 0.000002796 23 8 0.000007092 -0.000002184 0.000045402 24 6 -0.000024245 0.000023842 -0.000075534 25 1 -0.000003193 0.000005387 0.000000799 26 1 0.000006743 0.000001302 0.000018715 27 1 -0.000001456 -0.000002441 0.000019107 28 1 0.000009497 -0.000019741 -0.000015220 29 1 0.000007732 -0.000003656 0.000002440 30 1 -0.000008440 0.000010010 0.000003542 31 1 -0.000001804 0.000007411 -0.000006174 32 1 -0.000001397 0.000000670 0.000001384 33 8 0.000002687 0.000001243 -0.000000094 34 6 0.000000366 -0.000000622 0.000001122 35 1 0.000001111 0.000000849 0.000000373 36 1 0.000002309 0.000000150 0.000000204 37 1 0.000000972 0.000000296 -0.000000331 38 1 -0.000000598 -0.000001094 -0.000000040 39 1 0.000000671 -0.000000377 0.000001331 40 1 0.000001114 -0.000000764 0.000001213 41 6 -0.000005666 -0.000000919 0.000000675 42 6 0.000005349 0.000001726 0.000001712 43 6 0.000000301 -0.000000168 -0.000000347 44 6 -0.000002493 -0.000000606 -0.000001795 45 6 -0.000000361 -0.000001305 0.000001716 46 6 -0.000001353 -0.000002158 -0.000000929 47 1 -0.000001505 -0.000000910 0.000000419 48 1 -0.000000535 -0.000000270 -0.000000046 49 8 0.000001551 0.000001001 0.000001935 50 6 -0.000002723 -0.000001255 -0.000000321 51 1 -0.000000816 -0.000000784 -0.000000238 52 1 -0.000000899 -0.000000809 0.000000769 53 1 -0.000001440 -0.000000969 0.000000291 54 1 -0.000000864 -0.000000769 0.000000084 55 1 -0.000001307 -0.000000921 0.000000217 56 1 -0.000003985 -0.000001969 0.000000618 57 1 -0.000002621 -0.000003448 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077075 RMS 0.000015868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057713 RMS 0.000007327 Search for a local minimum. Step number 12 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.23D-07 DEPred=-1.91D-07 R= 2.21D+00 Trust test= 2.21D+00 RLast= 5.71D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00369 0.00389 0.00663 0.00761 Eigenvalues --- 0.00973 0.01038 0.01158 0.01390 0.01449 Eigenvalues --- 0.01475 0.01555 0.01607 0.01651 0.01824 Eigenvalues --- 0.02062 0.02069 0.02085 0.02108 0.02118 Eigenvalues --- 0.02118 0.02129 0.02138 0.02139 0.02143 Eigenvalues --- 0.02151 0.02152 0.02156 0.02163 0.02195 Eigenvalues --- 0.02201 0.02280 0.02712 0.03456 0.03997 Eigenvalues --- 0.04138 0.04176 0.04780 0.05109 0.05357 Eigenvalues --- 0.05509 0.05875 0.06196 0.06387 0.06535 Eigenvalues --- 0.06568 0.06686 0.06901 0.07004 0.07199 Eigenvalues --- 0.07521 0.08711 0.09123 0.09567 0.09873 Eigenvalues --- 0.09980 0.10015 0.10029 0.10073 0.10252 Eigenvalues --- 0.10569 0.10644 0.11266 0.11371 0.12417 Eigenvalues --- 0.14377 0.14923 0.15000 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16022 0.16164 0.16231 0.17240 0.17513 Eigenvalues --- 0.17736 0.18722 0.18873 0.19902 0.20439 Eigenvalues --- 0.20931 0.22000 0.22277 0.22971 0.23284 Eigenvalues --- 0.23601 0.23901 0.24000 0.24595 0.25000 Eigenvalues --- 0.25000 0.25001 0.25004 0.25438 0.25859 Eigenvalues --- 0.28329 0.29009 0.29184 0.30153 0.31289 Eigenvalues --- 0.32099 0.33115 0.33293 0.33446 0.33564 Eigenvalues --- 0.33662 0.33793 0.33818 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34142 0.34371 0.34459 Eigenvalues --- 0.34572 0.34631 0.34772 0.34828 0.35039 Eigenvalues --- 0.35088 0.35134 0.35332 0.35366 0.35367 Eigenvalues --- 0.35478 0.35535 0.35867 0.36341 0.37651 Eigenvalues --- 0.38486 0.39322 0.39480 0.40066 0.40860 Eigenvalues --- 0.40934 0.41376 0.41718 0.41752 0.41811 Eigenvalues --- 0.41895 0.42054 0.42311 0.42723 0.43744 Eigenvalues --- 0.44569 0.45219 0.45507 0.45600 0.46460 Eigenvalues --- 0.46574 0.47500 0.47876 0.51977 0.60552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.45825384D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25557 -1.12420 -0.26607 0.13469 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00283326 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69228 -0.00001 -0.00011 0.00004 -0.00006 2.69222 R2 2.89197 0.00000 0.00005 -0.00003 0.00002 2.89199 R3 2.88162 -0.00000 -0.00002 0.00001 -0.00001 2.88161 R4 2.08055 0.00000 0.00002 -0.00000 0.00002 2.08056 R5 2.68680 0.00000 0.00008 -0.00004 0.00004 2.68683 R6 2.68477 -0.00000 -0.00004 0.00002 -0.00002 2.68475 R7 2.83991 0.00000 -0.00002 0.00001 -0.00001 2.83991 R8 2.08877 -0.00000 -0.00001 0.00000 -0.00000 2.08877 R9 2.69393 0.00000 0.00001 0.00000 0.00001 2.69394 R10 2.88212 -0.00000 -0.00001 0.00000 -0.00001 2.88211 R11 2.08280 -0.00000 0.00000 0.00000 0.00000 2.08280 R12 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R13 2.07444 -0.00000 -0.00001 0.00000 -0.00001 2.07443 R14 2.69802 0.00000 0.00002 -0.00001 0.00002 2.69803 R15 2.67232 0.00000 -0.00002 0.00000 -0.00002 2.67231 R16 2.90317 0.00000 0.00001 -0.00000 0.00001 2.90318 R17 2.65824 -0.00000 -0.00000 -0.00000 -0.00000 2.65824 R18 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 R19 2.91115 0.00000 0.00005 0.00002 0.00007 2.91122 R20 2.69299 -0.00000 0.00005 -0.00005 0.00001 2.69299 R21 2.07712 0.00000 -0.00001 0.00001 0.00000 2.07713 R22 2.70018 -0.00000 0.00011 -0.00004 0.00007 2.70025 R23 2.06734 0.00000 0.00001 0.00000 0.00002 2.06736 R24 2.69964 0.00001 -0.00013 0.00009 -0.00004 2.69960 R25 2.69271 -0.00001 -0.00021 0.00007 -0.00014 2.69257 R26 2.85395 -0.00002 0.00010 -0.00013 -0.00003 2.85392 R27 2.08485 0.00001 0.00007 -0.00002 0.00005 2.08490 R28 2.65204 0.00004 -0.00035 0.00026 -0.00009 2.65195 R29 2.63267 -0.00002 0.00024 -0.00016 0.00008 2.63275 R30 2.62099 -0.00006 0.00026 -0.00022 0.00003 2.62102 R31 2.05424 -0.00001 0.00001 -0.00001 -0.00001 2.05424 R32 2.65398 -0.00003 -0.00004 -0.00002 -0.00006 2.65391 R33 2.05130 0.00002 -0.00004 0.00007 0.00003 2.05133 R34 2.64254 0.00001 0.00030 -0.00016 0.00014 2.64269 R35 2.58059 -0.00003 -0.00039 0.00017 -0.00023 2.58036 R36 2.64359 -0.00001 -0.00027 0.00014 -0.00014 2.64345 R37 2.04862 0.00001 0.00003 -0.00001 0.00003 2.04865 R38 2.05002 -0.00000 0.00001 -0.00001 -0.00000 2.05001 R39 2.68012 -0.00005 -0.00011 -0.00005 -0.00017 2.67995 R40 2.06289 -0.00001 0.00001 -0.00001 -0.00000 2.06288 R41 2.07527 0.00001 0.00000 0.00003 0.00003 2.07530 R42 2.07518 0.00001 0.00001 0.00002 0.00003 2.07521 R43 2.68826 -0.00000 0.00002 -0.00001 0.00001 2.68827 R44 2.07096 -0.00000 -0.00001 0.00000 -0.00000 2.07095 R45 2.07909 0.00000 -0.00000 0.00000 -0.00000 2.07909 R46 2.06381 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R47 2.63042 0.00000 0.00001 -0.00000 0.00001 2.63043 R48 2.65196 -0.00000 -0.00001 0.00000 -0.00000 2.65196 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0.00001 3.14092 D134 -0.00062 0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D135 0.00026 0.00000 0.00001 0.00000 0.00001 0.00027 D136 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D137 -3.14139 0.00000 0.00002 -0.00000 0.00002 -3.14137 D138 0.00003 0.00000 0.00002 -0.00000 0.00001 0.00004 D139 -0.00057 -0.00000 -0.00002 -0.00000 -0.00002 -0.00059 D140 3.14096 -0.00000 -0.00002 0.00000 -0.00002 3.14094 D141 3.14119 -0.00000 -0.00002 -0.00000 -0.00002 3.14117 D142 -0.00047 -0.00000 -0.00002 0.00000 -0.00002 -0.00048 D143 0.00086 -0.00000 -0.00011 0.00002 -0.00009 0.00077 D144 -3.14090 -0.00000 -0.00011 0.00002 -0.00009 -3.14100 D145 0.00066 0.00000 0.00002 0.00001 0.00003 0.00069 D146 3.14077 -0.00000 -0.00005 0.00001 -0.00005 3.14072 D147 -3.14087 0.00000 0.00003 -0.00000 0.00003 -3.14084 D148 -0.00076 -0.00000 -0.00005 0.00000 -0.00005 -0.00081 D149 -1.06867 0.00000 0.00010 -0.00000 0.00010 -1.06857 D150 1.06720 0.00000 0.00010 -0.00000 0.00010 1.06729 D151 3.14089 0.00000 0.00010 -0.00000 0.00009 3.14099 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.011076 0.001800 NO RMS Displacement 0.002833 0.001200 NO Predicted change in Energy=-1.223588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193571 -1.227822 -0.014370 2 8 0 1.091292 -0.715044 -0.354729 3 6 0 1.854195 -0.419328 0.808060 4 8 0 2.049274 -1.581457 1.601667 5 6 0 0.821255 -2.150159 2.049774 6 6 0 -0.037561 -2.490441 0.836219 7 1 0 0.459348 -3.273486 0.248884 8 8 0 -1.324904 -2.927813 1.271981 9 6 0 -2.150351 -3.358837 0.207742 10 6 0 -2.252875 -2.350411 -0.946715 11 6 0 -0.985941 -1.539543 -1.279380 12 8 0 -1.524411 -0.361844 -1.883415 13 6 0 -2.898396 -0.252032 -1.508028 14 8 0 -3.163501 -1.312509 -0.594082 15 6 0 -3.228044 1.077326 -0.871687 16 6 0 -4.539225 1.329760 -0.439857 17 6 0 -4.872968 2.542331 0.144965 18 6 0 -3.897140 3.540167 0.301156 19 6 0 -2.589452 3.302625 -0.133798 20 6 0 -2.265711 2.072683 -0.716232 21 1 0 -1.253375 1.886336 -1.058701 22 1 0 -1.819625 4.058815 -0.029826 23 8 0 -4.326598 4.699009 0.881809 24 6 0 -3.387495 5.746234 1.062392 25 1 0 -3.936443 6.562882 1.535042 26 1 0 -2.560491 5.439377 1.716574 27 1 0 -2.977944 6.091890 0.103888 28 1 0 -5.882253 2.745603 0.489008 29 1 0 -5.301285 0.562913 -0.553440 30 1 0 -3.500352 -0.409733 -2.419079 31 1 0 -0.337974 -2.035806 -2.007869 32 1 0 -2.606002 -2.888718 -1.837612 33 8 0 -1.692887 -4.555543 -0.373092 34 6 0 -1.731451 -5.671658 0.508108 35 1 0 -1.081174 -5.523531 1.377706 36 1 0 -2.756874 -5.858555 0.860289 37 1 0 -1.385301 -6.533803 -0.066017 38 1 0 -3.139474 -3.496113 0.664889 39 1 0 0.275582 -1.447082 2.699934 40 1 0 1.075836 -3.038547 2.633543 41 6 0 3.197782 0.105632 0.386583 42 6 0 3.630063 1.368104 0.782633 43 6 0 4.881671 1.860843 0.399479 44 6 0 5.715235 1.069507 -0.397175 45 6 0 5.286855 -0.205999 -0.801797 46 6 0 4.043499 -0.678842 -0.412649 47 1 0 3.713522 -1.663892 -0.726548 48 1 0 5.950628 -0.801954 -1.420386 49 8 0 6.954398 1.440391 -0.832968 50 6 0 7.443796 2.717293 -0.457062 51 1 0 6.802568 3.523817 -0.837009 52 1 0 7.531862 2.811396 0.633536 53 1 0 8.434621 2.802781 -0.907069 54 1 0 5.188718 2.848138 0.724601 55 1 0 2.986753 1.988237 1.402786 56 1 0 1.303745 0.328698 1.407405 57 1 0 -0.750947 -0.485745 0.577933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1467974 0.0869163 0.0596174 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3130.8723123684 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000076 -0.000000 -0.000652 Ang= -0.08 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) = -1493.82034814 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001211 0.000001624 -0.000007507 2 8 0.000010964 0.000008717 0.000007574 3 6 -0.000013050 -0.000004974 -0.000004585 4 8 0.000007772 0.000002074 0.000002335 5 6 -0.000001440 0.000000161 -0.000001294 6 6 0.000000283 -0.000003564 0.000001075 7 1 -0.000000053 -0.000001083 0.000002378 8 8 0.000001629 0.000000972 -0.000000364 9 6 -0.000000200 0.000002998 0.000001301 10 6 0.000000792 -0.000008959 -0.000012514 11 6 -0.000016544 -0.000009151 0.000003308 12 8 0.000026437 0.000005316 0.000026444 13 6 -0.000002446 -0.000033443 -0.000045198 14 8 0.000006676 0.000007138 0.000002323 15 6 0.000001148 0.000041388 0.000093697 16 6 0.000037284 -0.000089162 -0.000054335 17 6 -0.000028229 0.000059502 0.000016644 18 6 -0.000024367 0.000059072 0.000021332 19 6 0.000007429 -0.000027826 -0.000031497 20 6 -0.000035989 0.000042856 -0.000020371 21 1 0.000009364 -0.000008122 0.000001950 22 1 -0.000001431 0.000005267 -0.000001981 23 8 0.000023726 -0.000053245 -0.000010178 24 6 -0.000003604 -0.000002895 -0.000012392 25 1 -0.000003560 0.000004243 -0.000006579 26 1 0.000001718 0.000002615 0.000008235 27 1 -0.000001001 -0.000000508 0.000007798 28 1 0.000007172 -0.000014869 -0.000009513 29 1 0.000001779 0.000008678 0.000008864 30 1 -0.000003730 0.000010878 0.000004163 31 1 -0.000000450 0.000005195 -0.000003229 32 1 -0.000001687 0.000001256 0.000001079 33 8 0.000003318 0.000001592 -0.000000195 34 6 -0.000001495 -0.000002531 0.000001865 35 1 0.000001555 0.000000871 0.000000477 36 1 0.000002042 0.000000508 -0.000000095 37 1 0.000001348 0.000000719 -0.000000208 38 1 0.000000452 0.000000499 -0.000000380 39 1 0.000000957 -0.000000299 0.000001025 40 1 0.000000024 -0.000000153 0.000000202 41 6 -0.000002999 -0.000001642 0.000002424 42 6 0.000004006 0.000002161 0.000000110 43 6 -0.000000369 0.000000062 0.000001267 44 6 -0.000000808 -0.000000991 -0.000004411 45 6 -0.000000364 -0.000000775 0.000001889 46 6 -0.000001720 -0.000001341 -0.000000748 47 1 -0.000001146 -0.000000946 0.000000230 48 1 -0.000000490 -0.000000385 0.000000033 49 8 0.000000367 -0.000000779 0.000004315 50 6 -0.000002892 0.000000854 -0.000001490 51 1 -0.000000976 -0.000001088 0.000000125 52 1 -0.000000787 -0.000001106 0.000000672 53 1 -0.000001307 -0.000001066 0.000000489 54 1 -0.000000946 -0.000000710 0.000000018 55 1 -0.000001227 -0.000000915 0.000000251 56 1 -0.000001480 -0.000001709 0.000000937 57 1 -0.000002667 -0.000002978 0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093697 RMS 0.000016793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057421 RMS 0.000007411 Search for a local minimum. Step number 13 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.75D-07 DEPred=-1.22D-07 R= 3.88D+00 Trust test= 3.88D+00 RLast= 6.89D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00221 0.00369 0.00654 0.00758 Eigenvalues --- 0.00958 0.01066 0.01159 0.01390 0.01449 Eigenvalues --- 0.01471 0.01555 0.01607 0.01651 0.01823 Eigenvalues --- 0.02052 0.02062 0.02085 0.02108 0.02118 Eigenvalues --- 0.02118 0.02129 0.02138 0.02139 0.02143 Eigenvalues --- 0.02151 0.02152 0.02156 0.02163 0.02195 Eigenvalues --- 0.02204 0.02280 0.02713 0.03455 0.04001 Eigenvalues --- 0.04137 0.04168 0.04781 0.05108 0.05358 Eigenvalues --- 0.05511 0.05871 0.06196 0.06387 0.06534 Eigenvalues --- 0.06569 0.06681 0.06901 0.07007 0.07200 Eigenvalues --- 0.07520 0.08713 0.09124 0.09592 0.09869 Eigenvalues --- 0.09949 0.10029 0.10035 0.10073 0.10252 Eigenvalues --- 0.10569 0.10644 0.11275 0.11380 0.12430 Eigenvalues --- 0.14382 0.14412 0.14932 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16106 0.16229 0.16432 0.17220 0.17531 Eigenvalues --- 0.17795 0.18729 0.18872 0.19895 0.20430 Eigenvalues --- 0.20930 0.22000 0.22378 0.22970 0.23138 Eigenvalues --- 0.23311 0.23628 0.24000 0.24975 0.25000 Eigenvalues --- 0.25000 0.25002 0.25086 0.25433 0.27226 Eigenvalues --- 0.28330 0.29012 0.29186 0.30181 0.31197 Eigenvalues --- 0.32100 0.33115 0.33304 0.33446 0.33564 Eigenvalues --- 0.33662 0.33797 0.33862 0.33873 0.33885 Eigenvalues --- 0.33887 0.33940 0.34142 0.34371 0.34459 Eigenvalues --- 0.34572 0.34631 0.34739 0.34828 0.35018 Eigenvalues --- 0.35088 0.35134 0.35332 0.35366 0.35377 Eigenvalues --- 0.35454 0.35534 0.35547 0.36411 0.37593 Eigenvalues --- 0.38499 0.39324 0.39453 0.40065 0.40886 Eigenvalues --- 0.41021 0.41365 0.41751 0.41779 0.41829 Eigenvalues --- 0.41895 0.42062 0.42337 0.42722 0.43849 Eigenvalues --- 0.44571 0.45223 0.45593 0.46210 0.46460 Eigenvalues --- 0.47463 0.47501 0.51531 0.52002 0.58219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.67386474D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.50349 -1.96599 0.46249 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00345148 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69222 0.00001 -0.00007 0.00003 -0.00003 2.69219 R2 2.89199 -0.00000 0.00002 -0.00002 0.00000 2.89199 R3 2.88161 -0.00000 -0.00001 0.00000 -0.00000 2.88161 R4 2.08056 0.00000 0.00002 -0.00000 0.00001 2.08057 R5 2.68683 -0.00001 0.00003 -0.00004 -0.00000 2.68683 R6 2.68475 0.00000 -0.00002 0.00002 0.00000 2.68475 R7 2.83991 0.00000 -0.00000 0.00001 0.00000 2.83991 R8 2.08877 0.00000 -0.00000 0.00000 -0.00000 2.08877 R9 2.69394 0.00000 0.00002 -0.00000 0.00001 2.69395 R10 2.88211 -0.00000 -0.00001 0.00000 -0.00001 2.88210 R11 2.08280 0.00000 0.00000 0.00000 0.00000 2.08281 R12 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R13 2.07443 -0.00000 -0.00001 0.00000 -0.00000 2.07443 R14 2.69803 0.00000 0.00002 -0.00001 0.00001 2.69804 R15 2.67231 0.00000 -0.00002 -0.00000 -0.00002 2.67229 R16 2.90318 0.00000 0.00001 -0.00001 0.00001 2.90319 R17 2.65824 -0.00000 -0.00000 -0.00000 -0.00001 2.65823 R18 2.07542 0.00000 0.00000 0.00000 0.00000 2.07543 R19 2.91122 0.00001 0.00009 0.00001 0.00010 2.91132 R20 2.69299 -0.00001 -0.00001 -0.00001 -0.00002 2.69297 R21 2.07713 0.00000 0.00000 0.00000 0.00001 2.07713 R22 2.70025 -0.00001 0.00006 -0.00003 0.00003 2.70028 R23 2.06736 0.00000 0.00002 -0.00000 0.00002 2.06738 R24 2.69960 0.00002 -0.00001 0.00005 0.00004 2.69964 R25 2.69257 -0.00000 -0.00015 0.00002 -0.00013 2.69244 R26 2.85392 -0.00002 -0.00007 -0.00003 -0.00010 2.85382 R27 2.08490 0.00000 0.00006 -0.00001 0.00005 2.08495 R28 2.65195 0.00006 -0.00002 0.00007 0.00005 2.65200 R29 2.63275 -0.00004 0.00005 -0.00006 -0.00001 2.63274 R30 2.62102 -0.00006 -0.00003 -0.00003 -0.00006 2.62096 R31 2.05424 -0.00001 -0.00001 -0.00000 -0.00002 2.05422 R32 2.65391 -0.00001 -0.00007 0.00003 -0.00004 2.65387 R33 2.05133 0.00002 0.00006 -0.00001 0.00004 2.05137 R34 2.64269 -0.00002 0.00013 -0.00009 0.00004 2.64273 R35 2.58036 0.00005 -0.00018 0.00022 0.00004 2.58040 R36 2.64345 0.00002 -0.00012 0.00009 -0.00004 2.64342 R37 2.04865 -0.00000 0.00003 -0.00002 0.00001 2.04866 R38 2.05001 -0.00000 -0.00001 -0.00001 -0.00001 2.05000 R39 2.67995 -0.00000 -0.00022 0.00014 -0.00008 2.67987 R40 2.06288 -0.00000 -0.00001 -0.00000 -0.00001 2.06287 R41 2.07530 0.00001 0.00005 -0.00002 0.00003 2.07534 R42 2.07521 0.00001 0.00005 -0.00002 0.00003 2.07524 R43 2.68827 -0.00000 0.00001 -0.00000 0.00000 2.68827 R44 2.07095 0.00000 -0.00000 0.00000 -0.00000 2.07095 R45 2.07909 0.00000 -0.00000 0.00000 0.00000 2.07909 R46 2.06381 0.00000 -0.00000 0.00000 -0.00000 2.06381 R47 2.63043 -0.00000 0.00001 -0.00000 0.00000 2.63043 R48 2.65196 -0.00000 -0.00000 0.00000 -0.00000 2.65196 R49 2.64300 0.00000 -0.00001 0.00000 -0.00000 2.64299 R50 2.05538 -0.00000 -0.00000 -0.00000 -0.00000 2.05538 R51 2.64271 -0.00000 0.00000 -0.00000 0.00000 2.64271 R52 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R53 2.65514 -0.00000 -0.00000 -0.00000 -0.00000 2.65514 R54 2.57932 0.00000 -0.00000 0.00000 0.00000 2.57932 R55 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R56 2.05138 -0.00000 0.00000 -0.00000 0.00000 2.05138 R57 2.05080 -0.00000 -0.00000 -0.00000 -0.00000 2.05080 R58 2.68001 -0.00000 0.00000 -0.00000 -0.00000 2.68001 R59 2.07527 0.00000 -0.00000 0.00000 -0.00000 2.07527 R60 2.07527 0.00000 -0.00000 0.00000 0.00000 2.07527 R61 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 A1 1.91538 -0.00000 0.00001 -0.00004 -0.00003 1.91534 A2 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A3 1.92038 -0.00000 0.00004 -0.00002 0.00003 1.92040 A4 1.92346 0.00000 0.00003 0.00002 0.00006 1.92351 A5 1.88461 0.00000 0.00001 0.00003 0.00004 1.88465 A6 1.89760 -0.00000 -0.00010 0.00000 -0.00010 1.89750 A7 1.94271 0.00000 0.00000 -0.00000 0.00000 1.94271 A8 1.93947 -0.00000 -0.00001 0.00001 -0.00000 1.93947 A9 1.89970 0.00000 0.00002 0.00001 0.00003 1.89973 A10 1.89335 0.00000 -0.00002 0.00002 -0.00000 1.89335 A11 1.89615 -0.00000 0.00000 -0.00001 -0.00001 1.89614 A12 1.89554 0.00000 0.00001 -0.00001 -0.00001 1.89553 A13 1.94004 -0.00000 -0.00001 -0.00001 -0.00001 1.94003 A14 1.96452 -0.00000 -0.00000 -0.00000 -0.00001 1.96451 A15 1.90071 -0.00000 -0.00004 0.00002 -0.00003 1.90068 A16 1.93631 0.00000 -0.00000 0.00000 0.00000 1.93631 A17 1.86656 -0.00000 -0.00000 0.00000 -0.00000 1.86656 A18 1.91019 -0.00000 0.00001 -0.00000 0.00001 1.91020 A19 1.95494 0.00000 0.00003 -0.00002 0.00001 1.95495 A20 1.89517 0.00000 0.00000 -0.00000 0.00000 1.89517 A21 1.89186 0.00000 0.00000 0.00000 0.00000 1.89187 A22 1.91483 -0.00000 0.00001 -0.00002 -0.00001 1.91482 A23 1.90759 0.00000 -0.00002 0.00003 0.00001 1.90759 A24 1.90708 -0.00000 -0.00000 -0.00001 -0.00001 1.90707 A25 1.91052 -0.00000 0.00003 -0.00001 0.00002 1.91054 A26 1.93150 0.00000 -0.00001 0.00000 -0.00001 1.93149 A27 1.97142 0.00000 -0.00002 -0.00000 -0.00003 1.97139 A28 1.98713 0.00000 -0.00000 -0.00000 -0.00000 1.98713 A29 1.96083 0.00000 0.00001 -0.00000 0.00001 1.96084 A30 1.82404 0.00000 0.00001 -0.00000 0.00001 1.82406 A31 1.84402 0.00000 0.00004 -0.00001 0.00003 1.84405 A32 1.91212 -0.00000 -0.00007 0.00002 -0.00005 1.91207 A33 1.93738 -0.00000 -0.00000 -0.00000 -0.00000 1.93737 A34 2.04079 -0.00000 0.00005 -0.00001 0.00005 2.04084 A35 1.91215 -0.00000 -0.00001 0.00002 0.00001 1.91216 A36 1.88498 0.00000 -0.00000 -0.00001 -0.00001 1.88497 A37 1.76766 0.00000 0.00003 0.00001 0.00004 1.76770 A38 1.92512 -0.00000 -0.00002 -0.00001 -0.00004 1.92509 A39 1.93046 0.00000 -0.00005 -0.00000 -0.00005 1.93040 A40 1.93456 -0.00000 0.00013 -0.00003 0.00010 1.93466 A41 1.95845 -0.00000 -0.00024 0.00001 -0.00024 1.95821 A42 1.91492 0.00000 -0.00001 0.00000 -0.00001 1.91491 A43 1.78768 0.00000 0.00012 -0.00000 0.00012 1.78780 A44 1.97374 -0.00000 -0.00014 0.00001 -0.00013 1.97361 A45 1.89187 0.00000 0.00015 0.00001 0.00016 1.89202 A46 1.89095 -0.00001 0.00001 -0.00001 -0.00000 1.89095 A47 1.86532 0.00000 -0.00004 -0.00000 -0.00004 1.86528 A48 1.96960 -0.00001 -0.00011 -0.00001 -0.00013 1.96948 A49 1.87212 -0.00000 0.00007 -0.00002 0.00006 1.87217 A50 1.92224 0.00000 0.00007 0.00001 0.00009 1.92233 A51 1.89840 -0.00000 -0.00004 -0.00002 -0.00006 1.89834 A52 1.93335 0.00001 0.00005 0.00003 0.00008 1.93343 A53 1.83843 -0.00000 -0.00025 -0.00001 -0.00026 1.83817 A54 2.08510 -0.00002 0.00013 -0.00009 0.00003 2.08514 A55 2.12365 0.00002 -0.00008 0.00007 -0.00002 2.12364 A56 2.07433 -0.00001 -0.00005 0.00003 -0.00002 2.07431 A57 2.10811 0.00001 0.00004 -0.00002 0.00002 2.10813 A58 2.08972 -0.00001 0.00010 -0.00010 -0.00000 2.08971 A59 2.08529 0.00001 -0.00014 0.00012 -0.00002 2.08527 A60 2.09539 0.00000 0.00006 -0.00004 0.00003 2.09542 A61 2.11891 0.00001 -0.00001 0.00002 0.00001 2.11892 A62 2.06889 -0.00001 -0.00005 0.00001 -0.00004 2.06885 A63 2.08802 0.00000 -0.00014 0.00008 -0.00006 2.08795 A64 2.01723 -0.00002 0.00021 -0.00013 0.00009 2.01732 A65 2.17793 0.00001 -0.00007 0.00005 -0.00002 2.17791 A66 2.08893 0.00001 0.00012 -0.00004 0.00007 2.08901 A67 2.11263 -0.00000 -0.00014 0.00008 -0.00006 2.11257 A68 2.08162 -0.00001 0.00002 -0.00003 -0.00001 2.08160 A69 2.11154 -0.00002 -0.00003 -0.00000 -0.00004 2.11150 A70 2.07903 0.00002 0.00001 0.00004 0.00005 2.07908 A71 2.09260 -0.00000 0.00003 -0.00004 -0.00001 2.09259 A72 2.06300 0.00001 0.00006 -0.00001 0.00005 2.06306 A73 1.84893 -0.00001 0.00006 -0.00007 -0.00001 1.84891 A74 1.94785 0.00001 0.00011 -0.00003 0.00008 1.94793 A75 1.94792 0.00001 0.00010 -0.00001 0.00008 1.94801 A76 1.90689 0.00000 -0.00006 0.00003 -0.00003 1.90686 A77 1.90708 0.00000 -0.00005 0.00002 -0.00003 1.90705 A78 1.90396 -0.00001 -0.00015 0.00006 -0.00009 1.90387 A79 1.98545 0.00000 -0.00001 0.00000 -0.00000 1.98545 A80 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1.12579 0.00000 -0.00008 0.00002 -0.00005 1.12573 D62 -2.98095 0.00000 -0.00004 0.00001 -0.00003 -2.98098 D63 -0.90955 -0.00000 -0.00010 0.00003 -0.00007 -0.90962 D64 -0.60566 -0.00000 0.00052 -0.00007 0.00044 -0.60522 D65 -2.69784 0.00000 0.00067 -0.00007 0.00061 -2.69723 D66 1.55314 -0.00000 0.00049 -0.00008 0.00041 1.55355 D67 1.47056 -0.00000 0.00055 -0.00005 0.00050 1.47106 D68 -0.62161 -0.00000 0.00070 -0.00004 0.00066 -0.62095 D69 -2.65382 -0.00000 0.00052 -0.00006 0.00047 -2.65335 D70 -2.76783 -0.00000 0.00050 -0.00005 0.00045 -2.76739 D71 1.42318 0.00000 0.00065 -0.00004 0.00061 1.42379 D72 -0.60903 -0.00000 0.00047 -0.00006 0.00041 -0.60862 D73 2.84700 0.00000 0.00062 0.00001 0.00063 2.84763 D74 0.68069 0.00000 0.00055 -0.00000 0.00055 0.68123 D75 -1.36021 0.00000 0.00058 0.00001 0.00059 -1.35962 D76 -1.73899 -0.00001 -0.00185 0.00008 -0.00176 -1.74075 D77 0.33646 -0.00001 -0.00174 0.00005 -0.00169 0.33478 D78 2.42675 -0.00001 -0.00177 0.00007 -0.00170 2.42505 D79 0.07410 0.00001 0.00215 -0.00006 0.00210 0.07619 D80 2.18965 0.00001 0.00215 -0.00005 0.00210 2.19175 D81 -1.95943 0.00001 0.00218 -0.00003 0.00215 -1.95728 D82 -0.49440 -0.00000 -0.00166 0.00004 -0.00162 -0.49601 D83 -2.63972 0.00000 -0.00154 0.00005 -0.00149 -2.64121 D84 1.52162 -0.00001 -0.00161 0.00001 -0.00160 1.52001 D85 -3.13297 0.00000 0.00135 0.00008 0.00143 -3.13154 D86 0.02367 0.00000 0.00154 0.00008 0.00161 0.02529 D87 -1.05005 0.00000 0.00128 0.00008 0.00135 -1.04870 D88 2.10659 0.00000 0.00146 0.00008 0.00154 2.10813 D89 1.05086 0.00000 0.00131 0.00008 0.00139 1.05225 D90 -2.07568 0.00001 0.00149 0.00008 0.00157 -2.07411 D91 -3.13869 0.00000 0.00024 0.00001 0.00025 -3.13844 D92 0.01555 0.00000 0.00029 0.00001 0.00030 0.01585 D93 -0.01171 0.00000 0.00006 0.00001 0.00007 -0.01164 D94 -3.14066 0.00000 0.00011 0.00001 0.00012 -3.14054 D95 3.13314 -0.00000 -0.00025 -0.00001 -0.00026 3.13288 D96 -0.00305 -0.00000 -0.00039 -0.00002 -0.00040 -0.00345 D97 0.00650 -0.00000 -0.00006 -0.00001 -0.00008 0.00643 D98 -3.12968 -0.00000 -0.00020 -0.00002 -0.00022 -3.12990 D99 0.00948 -0.00000 0.00001 -0.00001 -0.00000 0.00947 D100 -3.13388 0.00000 0.00004 -0.00001 0.00003 -3.13385 D101 3.13846 -0.00000 -0.00004 -0.00002 -0.00006 3.13840 D102 -0.00490 -0.00000 -0.00000 -0.00002 -0.00002 -0.00492 D103 -0.00189 -0.00000 -0.00008 0.00002 -0.00006 -0.00195 D104 3.13649 -0.00000 -0.00001 -0.00003 -0.00004 3.13645 D105 3.14142 -0.00000 -0.00011 0.00002 -0.00009 3.14133 D106 -0.00338 -0.00000 -0.00005 -0.00003 -0.00008 -0.00346 D107 -0.00325 0.00000 0.00008 -0.00003 0.00005 -0.00320 D108 3.13523 0.00000 0.00011 0.00000 0.00011 3.13534 D109 -3.14132 0.00000 0.00000 0.00003 0.00003 -3.14129 D110 -0.00284 0.00000 0.00003 0.00006 0.00009 -0.00275 D111 -3.13794 0.00000 -0.00017 0.00043 0.00027 -3.13768 D112 0.00026 0.00000 -0.00010 0.00038 0.00028 0.00054 D113 0.00089 -0.00000 -0.00001 0.00002 0.00002 0.00090 D114 3.13703 0.00000 0.00013 0.00003 0.00016 3.13719 D115 -3.13765 -0.00000 -0.00004 -0.00001 -0.00004 -3.13769 D116 -0.00150 0.00000 0.00010 -0.00000 0.00010 -0.00140 D117 3.14124 0.00000 -0.00018 0.00021 0.00003 3.14127 D118 -1.06825 0.00000 -0.00016 0.00019 0.00003 -1.06822 D119 1.06727 0.00000 -0.00020 0.00023 0.00003 1.06730 D120 -1.08319 -0.00000 -0.00023 0.00001 -0.00022 -1.08340 D121 1.03770 -0.00000 -0.00024 0.00001 -0.00022 1.03748 D122 3.11111 -0.00000 -0.00024 0.00002 -0.00022 3.11089 D123 3.13634 -0.00000 -0.00022 -0.00002 -0.00023 3.13611 D124 -0.00462 -0.00000 -0.00022 -0.00002 -0.00024 -0.00487 D125 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D126 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D127 -3.13670 0.00000 0.00019 0.00002 0.00021 -3.13649 D128 0.00643 0.00000 0.00028 0.00002 0.00030 0.00674 D129 -0.00046 0.00000 -0.00002 -0.00000 -0.00002 -0.00048 D130 -3.14051 0.00000 0.00006 0.00001 0.00007 -3.14044 D131 -0.00005 0.00000 0.00001 -0.00000 0.00001 -0.00004 D132 3.14159 0.00000 -0.00000 -0.00000 -0.00001 3.14158 D133 3.14092 0.00000 0.00001 0.00000 0.00001 3.14093 D134 -0.00062 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D135 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 D136 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D137 -3.14137 0.00000 0.00002 0.00000 0.00002 -3.14135 D138 0.00004 0.00000 0.00001 -0.00000 0.00001 0.00005 D139 -0.00059 -0.00000 -0.00003 -0.00000 -0.00003 -0.00062 D140 3.14094 -0.00000 -0.00002 -0.00000 -0.00003 3.14092 D141 3.14117 -0.00000 -0.00002 0.00000 -0.00002 3.14115 D142 -0.00048 -0.00000 -0.00002 0.00000 -0.00002 -0.00050 D143 0.00077 -0.00000 -0.00011 0.00002 -0.00009 0.00068 D144 -3.14100 -0.00000 -0.00011 0.00002 -0.00010 -3.14109 D145 0.00069 0.00000 0.00003 0.00000 0.00004 0.00072 D146 3.14072 -0.00000 -0.00005 -0.00001 -0.00006 3.14067 D147 -3.14084 0.00000 0.00003 0.00000 0.00004 -3.14081 D148 -0.00081 -0.00000 -0.00005 -0.00000 -0.00006 -0.00087 D149 -1.06857 0.00000 0.00012 -0.00002 0.00010 -1.06847 D150 1.06729 0.00000 0.00012 -0.00002 0.00010 1.06739 D151 3.14099 0.00000 0.00012 -0.00002 0.00010 3.14109 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013432 0.001800 NO RMS Displacement 0.003451 0.001200 NO Predicted change in Energy=-7.956562D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190389 -1.227763 -0.013862 2 8 0 1.093685 -0.713233 -0.354484 3 6 0 1.856838 -0.417508 0.808136 4 8 0 2.053701 -1.580018 1.600748 5 6 0 0.826574 -2.150511 2.049046 6 6 0 -0.032420 -2.490869 0.835646 7 1 0 0.465170 -3.272823 0.247440 8 8 0 -1.319019 -2.930190 1.271660 9 6 0 -2.144323 -3.361568 0.207465 10 6 0 -2.248701 -2.352447 -0.946222 11 6 0 -0.983091 -1.539339 -1.278699 12 8 0 -1.523464 -0.361596 -1.880986 13 6 0 -2.897993 -0.255273 -1.506513 14 8 0 -3.160890 -1.316260 -0.592630 15 6 0 -3.231299 1.073337 -0.870634 16 6 0 -4.542979 1.322004 -0.438056 17 6 0 -4.880113 2.533921 0.146103 18 6 0 -3.907354 3.534933 0.300904 19 6 0 -2.599206 3.301099 -0.134745 20 6 0 -2.271967 2.071784 -0.716502 21 1 0 -1.259233 1.888336 -1.059338 22 1 0 -1.831672 4.059758 -0.031754 23 8 0 -4.339987 4.692911 0.880966 24 6 0 -3.404149 5.743293 1.059824 25 1 0 -3.955320 6.558535 1.532301 26 1 0 -2.575508 5.439733 1.713504 27 1 0 -2.996536 6.089550 0.100692 28 1 0 -5.889802 2.734281 0.490737 29 1 0 -5.302705 0.552688 -0.550493 30 1 0 -3.499008 -0.414721 -2.417911 31 1 0 -0.334861 -2.033992 -2.008065 32 1 0 -2.601234 -2.890648 -1.837423 33 8 0 -1.685524 -4.557261 -0.374395 34 6 0 -1.722187 -5.674025 0.506063 35 1 0 -1.071545 -5.525718 1.375356 36 1 0 -2.747162 -5.862397 0.858763 37 1 0 -1.375363 -6.535357 -0.068874 38 1 0 -3.133084 -3.500467 0.664907 39 1 0 0.280400 -1.448573 2.700016 40 1 0 1.082500 -3.039041 2.632009 41 6 0 3.199594 0.109378 0.386413 42 6 0 3.631460 1.371174 0.785068 43 6 0 4.882408 1.865599 0.401941 44 6 0 5.715728 1.076680 -0.397362 45 6 0 5.287760 -0.198118 -0.804635 46 6 0 4.045063 -0.672669 -0.415455 47 1 0 3.715384 -1.657148 -0.731450 48 1 0 5.951319 -0.792178 -1.425274 49 8 0 6.954260 1.449374 -0.833409 50 6 0 7.443161 2.725727 -0.454999 51 1 0 6.801011 3.532699 -0.832427 52 1 0 7.532237 2.817341 0.635729 53 1 0 8.433485 2.812940 -0.905778 54 1 0 5.189137 2.852312 0.729126 55 1 0 2.988335 1.989434 1.407279 56 1 0 1.305808 0.329398 1.408344 57 1 0 -0.748360 -0.486793 0.579279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1468175 0.0868306 0.0595752 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3130.5151315717 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000078 0.000004 -0.000781 Ang= -0.09 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) = -1493.82034864 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001701 0.000003699 -0.000020360 2 8 0.000016713 0.000007793 0.000016284 3 6 -0.000023817 -0.000010683 -0.000005789 4 8 0.000011491 0.000006986 -0.000001645 5 6 -0.000001024 -0.000001213 0.000004040 6 6 -0.000001615 -0.000004923 -0.000000628 7 1 0.000000051 -0.000000601 0.000002468 8 8 0.000002777 0.000002107 0.000001558 9 6 -0.000000756 -0.000000078 0.000001735 10 6 0.000005816 -0.000005003 -0.000009572 11 6 -0.000011390 -0.000011946 0.000005661 12 8 0.000009893 0.000014082 0.000018780 13 6 -0.000001741 -0.000029100 -0.000039040 14 8 0.000003119 0.000010065 0.000000790 15 6 0.000003661 0.000020761 0.000076324 16 6 0.000021802 -0.000053660 -0.000044420 17 6 -0.000009751 0.000019531 -0.000009385 18 6 -0.000025950 0.000065361 0.000062729 19 6 0.000023639 -0.000059898 -0.000028186 20 6 -0.000030966 0.000047324 -0.000027386 21 1 0.000005381 -0.000007197 0.000001002 22 1 -0.000003618 0.000006944 -0.000002274 23 8 0.000007517 -0.000026651 -0.000032826 24 6 0.000008648 -0.000008847 0.000023639 25 1 -0.000001257 -0.000000107 -0.000006960 26 1 -0.000002719 0.000001322 -0.000003412 27 1 -0.000002337 0.000004746 -0.000004154 28 1 0.000002526 -0.000004854 -0.000000707 29 1 -0.000002274 0.000011772 0.000007964 30 1 -0.000000044 0.000006347 0.000003374 31 1 0.000000532 0.000002191 -0.000001072 32 1 -0.000000974 0.000001258 0.000000353 33 8 0.000002044 0.000001673 -0.000000309 34 6 -0.000001112 -0.000002152 0.000001512 35 1 0.000001590 0.000000586 0.000000520 36 1 0.000001535 0.000000655 -0.000000054 37 1 0.000001507 0.000000749 0.000000141 38 1 0.000001205 0.000001316 -0.000000308 39 1 0.000000917 -0.000000237 0.000000406 40 1 -0.000000466 0.000000298 -0.000000442 41 6 -0.000000957 -0.000001449 0.000002493 42 6 0.000002474 0.000001850 -0.000000661 43 6 -0.000000692 -0.000000078 0.000001674 44 6 0.000000308 -0.000000806 -0.000003904 45 6 -0.000000393 -0.000000411 0.000001208 46 6 -0.000001793 -0.000000807 -0.000000055 47 1 -0.000000783 -0.000000812 0.000000091 48 1 -0.000000419 -0.000000429 0.000000161 49 8 -0.000001188 -0.000001915 0.000003861 50 6 -0.000002064 0.000001582 -0.000001295 51 1 -0.000001239 -0.000001144 0.000000368 52 1 -0.000000951 -0.000001253 0.000000513 53 1 -0.000001185 -0.000001049 0.000000513 54 1 -0.000001051 -0.000000666 -0.000000021 55 1 -0.000001001 -0.000000836 0.000000286 56 1 0.000000429 -0.000000921 0.000000843 57 1 -0.000001748 -0.000001274 0.000003573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076324 RMS 0.000015059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038214 RMS 0.000006071 Search for a local minimum. Step number 14 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -5.00D-07 DEPred=-7.96D-08 R= 6.29D+00 Trust test= 6.29D+00 RLast= 8.25D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00155 0.00369 0.00646 0.00758 Eigenvalues --- 0.00976 0.01098 0.01161 0.01390 0.01449 Eigenvalues --- 0.01470 0.01556 0.01607 0.01647 0.01824 Eigenvalues --- 0.02048 0.02062 0.02085 0.02108 0.02117 Eigenvalues --- 0.02118 0.02129 0.02138 0.02139 0.02143 Eigenvalues --- 0.02151 0.02152 0.02156 0.02163 0.02195 Eigenvalues --- 0.02207 0.02280 0.02713 0.03451 0.04001 Eigenvalues --- 0.04137 0.04156 0.04780 0.05108 0.05359 Eigenvalues --- 0.05510 0.05874 0.06196 0.06386 0.06533 Eigenvalues --- 0.06569 0.06679 0.06900 0.07010 0.07199 Eigenvalues --- 0.07520 0.08715 0.09124 0.09590 0.09860 Eigenvalues --- 0.09924 0.10029 0.10038 0.10073 0.10252 Eigenvalues --- 0.10569 0.10644 0.11274 0.11385 0.12439 Eigenvalues --- 0.13987 0.14387 0.14933 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16113 0.16233 0.16707 0.17161 0.17542 Eigenvalues --- 0.17699 0.18746 0.18859 0.19888 0.20434 Eigenvalues --- 0.20934 0.22000 0.22374 0.22830 0.22972 Eigenvalues --- 0.23321 0.23631 0.24001 0.24987 0.25000 Eigenvalues --- 0.25000 0.25003 0.25196 0.25427 0.28162 Eigenvalues --- 0.28370 0.29023 0.29191 0.30540 0.31184 Eigenvalues --- 0.32098 0.33116 0.33321 0.33446 0.33512 Eigenvalues --- 0.33568 0.33662 0.33799 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34142 0.34371 0.34459 Eigenvalues --- 0.34572 0.34626 0.34633 0.34829 0.34995 Eigenvalues --- 0.35088 0.35129 0.35224 0.35332 0.35366 Eigenvalues --- 0.35483 0.35519 0.35535 0.36565 0.37542 Eigenvalues --- 0.38549 0.39324 0.39369 0.40060 0.40879 Eigenvalues --- 0.41070 0.41345 0.41733 0.41753 0.41801 Eigenvalues --- 0.41876 0.41895 0.42066 0.42721 0.43226 Eigenvalues --- 0.44566 0.44678 0.45224 0.45594 0.46460 Eigenvalues --- 0.46975 0.47500 0.47718 0.51972 0.55579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.65596657D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51740 -0.41780 -0.09961 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00201496 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69219 0.00001 -0.00002 0.00003 0.00001 2.69220 R2 2.89199 -0.00000 0.00000 -0.00002 -0.00001 2.89198 R3 2.88161 0.00000 -0.00000 0.00001 0.00000 2.88161 R4 2.08057 -0.00000 0.00001 -0.00001 0.00000 2.08058 R5 2.68683 -0.00001 0.00000 -0.00004 -0.00004 2.68679 R6 2.68475 0.00001 0.00000 0.00003 0.00003 2.68478 R7 2.83991 0.00000 -0.00000 0.00001 0.00001 2.83991 R8 2.08877 0.00000 -0.00000 0.00000 0.00000 2.08877 R9 2.69395 -0.00000 0.00001 -0.00001 0.00000 2.69396 R10 2.88210 0.00000 -0.00001 0.00000 -0.00000 2.88210 R11 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 R12 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R13 2.07443 0.00000 -0.00000 0.00000 -0.00000 2.07443 R14 2.69804 -0.00000 0.00001 -0.00001 0.00000 2.69804 R15 2.67229 0.00000 -0.00001 0.00000 -0.00001 2.67228 R16 2.90319 -0.00000 0.00000 -0.00001 -0.00000 2.90318 R17 2.65823 -0.00000 -0.00000 0.00000 -0.00000 2.65823 R18 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R19 2.91132 0.00001 0.00006 0.00001 0.00006 2.91138 R20 2.69297 -0.00001 -0.00001 -0.00001 -0.00002 2.69295 R21 2.07713 0.00000 0.00000 0.00000 0.00001 2.07714 R22 2.70028 -0.00001 0.00002 -0.00002 -0.00000 2.70028 R23 2.06738 0.00000 0.00001 -0.00000 0.00001 2.06739 R24 2.69964 0.00002 0.00002 0.00004 0.00006 2.69970 R25 2.69244 0.00000 -0.00008 0.00003 -0.00006 2.69238 R26 2.85382 -0.00001 -0.00005 -0.00003 -0.00009 2.85374 R27 2.08495 -0.00000 0.00003 -0.00001 0.00002 2.08497 R28 2.65200 0.00004 0.00002 0.00009 0.00010 2.65210 R29 2.63274 -0.00003 0.00000 -0.00007 -0.00006 2.63268 R30 2.62096 -0.00003 -0.00003 -0.00007 -0.00009 2.62087 R31 2.05422 -0.00000 -0.00001 -0.00000 -0.00001 2.05421 R32 2.65387 0.00000 -0.00003 0.00002 -0.00001 2.65386 R33 2.05137 0.00000 0.00002 0.00001 0.00003 2.05140 R34 2.64273 -0.00004 0.00004 -0.00009 -0.00005 2.64267 R35 2.58040 0.00003 -0.00000 0.00005 0.00005 2.58045 R36 2.64342 0.00003 -0.00003 0.00007 0.00004 2.64346 R37 2.04866 -0.00001 0.00001 -0.00001 -0.00000 2.04866 R38 2.05000 -0.00000 -0.00001 -0.00000 -0.00001 2.04999 R39 2.67987 0.00001 -0.00006 0.00004 -0.00002 2.67986 R40 2.06287 0.00000 -0.00001 0.00000 -0.00000 2.06287 R41 2.07534 -0.00000 0.00002 -0.00001 0.00001 2.07535 R42 2.07524 -0.00000 0.00002 -0.00001 0.00001 2.07525 R43 2.68827 -0.00000 0.00000 -0.00001 -0.00000 2.68827 R44 2.07095 0.00000 -0.00000 0.00000 0.00000 2.07096 R45 2.07909 0.00000 -0.00000 0.00000 0.00000 2.07909 R46 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R47 2.63043 -0.00000 0.00000 -0.00000 0.00000 2.63043 R48 2.65196 0.00000 -0.00000 0.00000 -0.00000 2.65195 R49 2.64299 0.00000 -0.00000 0.00000 -0.00000 2.64299 R50 2.05538 0.00000 -0.00000 0.00000 -0.00000 2.05538 R51 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R52 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R53 2.65514 -0.00000 -0.00000 -0.00000 -0.00000 2.65514 R54 2.57932 0.00000 0.00000 0.00001 0.00001 2.57933 R55 2.61913 0.00000 0.00000 0.00000 0.00000 2.61914 R56 2.05138 -0.00000 0.00000 -0.00000 0.00000 2.05138 R57 2.05080 -0.00000 -0.00000 -0.00000 -0.00000 2.05080 R58 2.68001 -0.00000 0.00000 -0.00000 -0.00000 2.68001 R59 2.07527 0.00000 -0.00000 0.00000 0.00000 2.07527 R60 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R61 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 A1 1.91534 -0.00000 -0.00001 -0.00004 -0.00005 1.91529 A2 1.92200 0.00000 0.00000 0.00000 0.00001 1.92201 A3 1.92040 -0.00000 0.00002 -0.00002 -0.00000 1.92040 A4 1.92351 0.00000 0.00003 0.00002 0.00005 1.92357 A5 1.88465 0.00000 0.00002 0.00003 0.00005 1.88470 A6 1.89750 -0.00000 -0.00006 0.00001 -0.00005 1.89745 A7 1.94271 0.00000 0.00000 0.00000 0.00000 1.94272 A8 1.93947 0.00000 -0.00000 0.00001 0.00000 1.93947 A9 1.89973 0.00000 0.00002 0.00001 0.00003 1.89976 A10 1.89335 0.00000 -0.00000 0.00002 0.00002 1.89337 A11 1.89614 -0.00000 -0.00000 -0.00002 -0.00002 1.89612 A12 1.89553 -0.00000 -0.00000 -0.00002 -0.00002 1.89551 A13 1.94003 -0.00000 -0.00001 -0.00000 -0.00001 1.94001 A14 1.96451 -0.00000 -0.00001 -0.00000 -0.00001 1.96450 A15 1.90068 0.00000 -0.00002 0.00002 -0.00000 1.90068 A16 1.93631 0.00000 0.00000 0.00000 0.00000 1.93631 A17 1.86656 -0.00000 -0.00000 0.00000 0.00000 1.86656 A18 1.91020 -0.00000 0.00001 -0.00000 0.00001 1.91021 A19 1.95495 -0.00000 0.00001 -0.00002 -0.00001 1.95494 A20 1.89517 0.00000 0.00000 -0.00000 -0.00000 1.89517 A21 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A22 1.91482 -0.00000 -0.00000 -0.00002 -0.00003 1.91479 A23 1.90759 0.00000 -0.00000 0.00003 0.00003 1.90762 A24 1.90707 -0.00000 -0.00001 -0.00001 -0.00001 1.90706 A25 1.91054 -0.00000 0.00002 -0.00001 0.00001 1.91055 A26 1.93149 0.00000 -0.00001 0.00001 0.00000 1.93149 A27 1.97139 0.00000 -0.00002 -0.00000 -0.00002 1.97138 A28 1.98713 0.00000 -0.00000 0.00000 0.00000 1.98713 A29 1.96084 0.00000 0.00001 0.00000 0.00001 1.96085 A30 1.82406 -0.00000 0.00001 -0.00000 0.00001 1.82406 A31 1.84405 -0.00000 0.00002 -0.00001 0.00001 1.84406 A32 1.91207 0.00000 -0.00003 0.00001 -0.00002 1.91205 A33 1.93737 0.00000 -0.00000 -0.00000 -0.00001 1.93737 A34 2.04084 -0.00000 0.00003 -0.00001 0.00002 2.04086 A35 1.91216 -0.00000 0.00000 0.00002 0.00002 1.91218 A36 1.88497 0.00000 -0.00000 -0.00000 -0.00001 1.88497 A37 1.76770 0.00000 0.00002 -0.00001 0.00002 1.76772 A38 1.92509 -0.00000 -0.00002 -0.00001 -0.00003 1.92506 A39 1.93040 0.00000 -0.00003 0.00001 -0.00003 1.93038 A40 1.93466 -0.00000 0.00006 -0.00003 0.00004 1.93470 A41 1.95821 -0.00000 -0.00014 0.00002 -0.00012 1.95808 A42 1.91491 0.00000 -0.00001 0.00000 -0.00001 1.91490 A43 1.78780 0.00000 0.00007 -0.00000 0.00007 1.78787 A44 1.97361 -0.00000 -0.00008 0.00000 -0.00008 1.97353 A45 1.89202 -0.00000 0.00009 0.00000 0.00010 1.89212 A46 1.89095 -0.00000 -0.00000 -0.00001 -0.00001 1.89094 A47 1.86528 -0.00000 -0.00003 -0.00001 -0.00004 1.86524 A48 1.96948 -0.00000 -0.00007 -0.00001 -0.00008 1.96939 A49 1.87217 -0.00000 0.00004 -0.00003 0.00001 1.87219 A50 1.92233 0.00000 0.00005 0.00001 0.00006 1.92239 A51 1.89834 -0.00000 -0.00003 0.00001 -0.00003 1.89832 A52 1.93343 0.00000 0.00004 0.00003 0.00007 1.93350 A53 1.83817 -0.00000 -0.00016 0.00001 -0.00015 1.83802 A54 2.08514 -0.00002 0.00003 -0.00008 -0.00005 2.08509 A55 2.12364 0.00002 -0.00002 0.00007 0.00005 2.12369 A56 2.07431 -0.00000 -0.00001 0.00001 0.00000 2.07431 A57 2.10813 -0.00000 0.00001 -0.00001 0.00001 2.10814 A58 2.08971 -0.00001 0.00001 -0.00008 -0.00007 2.08964 A59 2.08527 0.00001 -0.00003 0.00009 0.00006 2.08533 A60 2.09542 -0.00000 0.00002 -0.00003 -0.00001 2.09541 A61 2.11892 0.00001 0.00000 0.00005 0.00005 2.11897 A62 2.06885 -0.00000 -0.00002 -0.00003 -0.00005 2.06880 A63 2.08795 0.00002 -0.00004 0.00006 0.00001 2.08796 A64 2.01732 -0.00003 0.00006 -0.00010 -0.00003 2.01728 A65 2.17791 0.00002 -0.00002 0.00004 0.00002 2.17794 A66 2.08901 -0.00000 0.00005 -0.00002 0.00003 2.08903 A67 2.11257 0.00001 -0.00004 0.00005 0.00000 2.11258 A68 2.08160 -0.00000 -0.00000 -0.00003 -0.00003 2.08157 A69 2.11150 -0.00001 -0.00002 -0.00002 -0.00004 2.11146 A70 2.07908 0.00001 0.00002 0.00006 0.00008 2.07916 A71 2.09259 -0.00001 0.00000 -0.00004 -0.00004 2.09255 A72 2.06306 -0.00000 0.00003 -0.00004 -0.00001 2.06305 A73 1.84891 -0.00001 0.00000 -0.00001 -0.00001 1.84890 A74 1.94793 -0.00000 0.00005 -0.00003 0.00002 1.94796 A75 1.94801 -0.00001 0.00005 -0.00004 0.00001 1.94802 A76 1.90686 0.00001 -0.00002 0.00003 0.00001 1.90687 A77 1.90705 0.00001 -0.00002 0.00004 0.00001 1.90707 A78 1.90387 0.00000 -0.00006 0.00002 -0.00004 1.90383 A79 1.98545 0.00000 -0.00000 0.00000 0.00000 1.98545 A80 1.94916 0.00000 0.00000 0.00000 0.00001 1.94917 A81 1.93567 0.00000 -0.00000 0.00000 0.00000 1.93567 A82 1.85994 0.00000 -0.00000 0.00000 0.00000 1.85994 A83 1.89863 -0.00000 -0.00000 -0.00000 -0.00000 1.89862 A84 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A85 1.90666 -0.00000 0.00000 -0.00000 -0.00000 1.90666 A86 2.11140 -0.00000 -0.00001 0.00000 -0.00001 2.11139 A87 2.09817 -0.00000 0.00001 -0.00000 0.00001 2.09818 A88 2.07360 0.00000 -0.00000 0.00000 -0.00000 2.07360 A89 2.11706 -0.00000 0.00000 -0.00000 0.00000 2.11706 A90 2.08939 0.00000 -0.00000 0.00000 0.00000 2.08939 A91 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A92 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A93 2.08548 -0.00000 -0.00000 -0.00000 -0.00000 2.08547 A94 2.11470 0.00000 0.00000 0.00000 0.00000 2.11470 A95 2.08980 0.00000 -0.00000 0.00000 0.00000 2.08980 A96 2.17641 0.00000 -0.00000 0.00000 -0.00000 2.17640 A97 2.01698 -0.00000 0.00000 -0.00000 -0.00000 2.01698 A98 2.09713 -0.00000 0.00000 -0.00000 0.00000 2.09713 A99 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0.00002 -0.00001 1.12572 D62 -2.98098 0.00000 -0.00002 0.00002 -0.00000 -2.98098 D63 -0.90962 0.00000 -0.00005 0.00003 -0.00002 -0.90964 D64 -0.60522 -0.00000 0.00028 -0.00007 0.00021 -0.60501 D65 -2.69723 -0.00000 0.00037 -0.00008 0.00029 -2.69694 D66 1.55355 -0.00000 0.00026 -0.00008 0.00017 1.55372 D67 1.47106 -0.00000 0.00031 -0.00005 0.00025 1.47132 D68 -0.62095 -0.00000 0.00041 -0.00006 0.00034 -0.62060 D69 -2.65335 -0.00000 0.00029 -0.00007 0.00022 -2.65313 D70 -2.76739 0.00000 0.00027 -0.00005 0.00022 -2.76716 D71 1.42379 0.00000 0.00037 -0.00006 0.00031 1.42410 D72 -0.60862 -0.00000 0.00025 -0.00007 0.00019 -0.60843 D73 2.84763 -0.00000 0.00038 -0.00001 0.00037 2.84800 D74 0.68123 -0.00000 0.00033 -0.00000 0.00033 0.68156 D75 -1.35962 0.00000 0.00036 0.00000 0.00036 -1.35926 D76 -1.74075 -0.00000 -0.00108 0.00013 -0.00095 -1.74170 D77 0.33478 -0.00000 -0.00103 0.00010 -0.00092 0.33385 D78 2.42505 -0.00000 -0.00104 0.00011 -0.00093 2.42412 D79 0.07619 0.00000 0.00128 -0.00011 0.00116 0.07736 D80 2.19175 0.00000 0.00128 -0.00012 0.00116 2.19291 D81 -1.95728 0.00000 0.00131 -0.00010 0.00121 -1.95607 D82 -0.49601 -0.00000 -0.00099 0.00007 -0.00092 -0.49693 D83 -2.64121 0.00000 -0.00091 0.00008 -0.00083 -2.64204 D84 1.52001 -0.00000 -0.00097 0.00004 -0.00094 1.51908 D85 -3.13154 0.00000 0.00082 0.00005 0.00087 -3.13067 D86 0.02529 0.00000 0.00092 0.00005 0.00098 0.02626 D87 -1.04870 -0.00000 0.00077 0.00003 0.00081 -1.04789 D88 2.10813 -0.00000 0.00088 0.00004 0.00091 2.10904 D89 1.05225 0.00000 0.00079 0.00007 0.00086 1.05311 D90 -2.07411 0.00000 0.00090 0.00007 0.00097 -2.07314 D91 -3.13844 0.00000 0.00014 0.00001 0.00015 -3.13828 D92 0.01585 0.00000 0.00017 0.00002 0.00019 0.01604 D93 -0.01164 0.00000 0.00004 0.00001 0.00005 -0.01159 D94 -3.14054 0.00000 0.00007 0.00001 0.00008 -3.14046 D95 3.13288 -0.00000 -0.00015 -0.00000 -0.00015 3.13273 D96 -0.00345 -0.00000 -0.00023 -0.00001 -0.00024 -0.00369 D97 0.00643 -0.00000 -0.00004 -0.00000 -0.00005 0.00638 D98 -3.12990 -0.00000 -0.00013 -0.00001 -0.00014 -3.13004 D99 0.00947 -0.00000 -0.00000 -0.00000 -0.00000 0.00947 D100 -3.13385 -0.00000 0.00002 0.00000 0.00002 -3.13383 D101 3.13840 -0.00000 -0.00003 -0.00001 -0.00004 3.13836 D102 -0.00492 -0.00000 -0.00001 -0.00001 -0.00002 -0.00494 D103 -0.00195 -0.00000 -0.00003 -0.00002 -0.00005 -0.00200 D104 3.13645 0.00000 -0.00002 0.00003 0.00001 3.13646 D105 3.14133 -0.00000 -0.00005 -0.00002 -0.00007 3.14126 D106 -0.00346 0.00000 -0.00004 0.00003 -0.00001 -0.00347 D107 -0.00320 0.00000 0.00003 0.00003 0.00006 -0.00315 D108 3.13534 0.00000 0.00006 0.00003 0.00009 3.13543 D109 -3.14129 -0.00000 0.00002 -0.00003 -0.00001 -3.14130 D110 -0.00275 -0.00000 0.00005 -0.00003 0.00002 -0.00272 D111 -3.13768 -0.00000 0.00013 -0.00033 -0.00020 -3.13788 D112 0.00054 -0.00000 0.00014 -0.00028 -0.00014 0.00040 D113 0.00090 -0.00000 0.00001 -0.00002 -0.00001 0.00090 D114 3.13719 0.00000 0.00009 -0.00001 0.00009 3.13728 D115 -3.13769 -0.00000 -0.00002 -0.00002 -0.00004 -3.13774 D116 -0.00140 0.00000 0.00006 -0.00001 0.00005 -0.00135 D117 3.14127 -0.00000 0.00001 -0.00013 -0.00013 3.14114 D118 -1.06822 -0.00000 0.00001 -0.00012 -0.00011 -1.06833 D119 1.06730 -0.00000 0.00000 -0.00015 -0.00014 1.06716 D120 -1.08340 -0.00000 -0.00013 0.00002 -0.00011 -1.08351 D121 1.03748 -0.00000 -0.00013 0.00003 -0.00011 1.03737 D122 3.11089 -0.00000 -0.00013 0.00002 -0.00011 3.11078 D123 3.13611 -0.00000 -0.00014 -0.00002 -0.00016 3.13594 D124 -0.00487 -0.00000 -0.00014 -0.00002 -0.00016 -0.00503 D125 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D126 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D127 -3.13649 0.00000 0.00013 0.00002 0.00015 -3.13635 D128 0.00674 0.00000 0.00018 0.00002 0.00021 0.00694 D129 -0.00048 0.00000 -0.00001 -0.00000 -0.00002 -0.00050 D130 -3.14044 0.00000 0.00004 0.00000 0.00005 -3.14039 D131 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D132 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D133 3.14093 0.00000 0.00001 0.00000 0.00001 3.14094 D134 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D135 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D136 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D137 -3.14135 0.00000 0.00001 0.00000 0.00001 -3.14134 D138 0.00005 0.00000 0.00001 -0.00000 0.00001 0.00006 D139 -0.00062 -0.00000 -0.00002 -0.00000 -0.00002 -0.00064 D140 3.14092 -0.00000 -0.00002 -0.00000 -0.00002 3.14090 D141 3.14115 -0.00000 -0.00001 0.00000 -0.00001 3.14114 D142 -0.00050 0.00000 -0.00001 0.00000 -0.00001 -0.00051 D143 0.00068 0.00000 -0.00006 0.00003 -0.00003 0.00066 D144 -3.14109 0.00000 -0.00006 0.00003 -0.00003 -3.14113 D145 0.00072 0.00000 0.00002 0.00000 0.00002 0.00075 D146 3.14067 -0.00000 -0.00003 -0.00000 -0.00004 3.14063 D147 -3.14081 0.00000 0.00002 0.00000 0.00002 -3.14079 D148 -0.00087 -0.00000 -0.00004 -0.00000 -0.00004 -0.00090 D149 -1.06847 -0.00000 0.00006 -0.00002 0.00004 -1.06843 D150 1.06739 -0.00000 0.00006 -0.00002 0.00004 1.06743 D151 3.14109 -0.00000 0.00006 -0.00002 0.00004 3.14112 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008327 0.001800 NO RMS Displacement 0.002015 0.001200 NO Predicted change in Energy=-3.814163D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188603 -1.227697 -0.013592 2 8 0 1.095049 -0.712211 -0.354381 3 6 0 1.858306 -0.416364 0.808117 4 8 0 2.056186 -1.579019 1.600289 5 6 0 0.829563 -2.150524 2.048685 6 6 0 -0.029500 -2.491018 0.835373 7 1 0 0.468529 -3.272353 0.246717 8 8 0 -1.315655 -2.931490 1.271536 9 6 0 -2.140858 -3.363117 0.207370 10 6 0 -2.246342 -2.353620 -0.945887 11 6 0 -0.981494 -1.539246 -1.278319 12 8 0 -1.522958 -0.361524 -1.879665 13 6 0 -2.897795 -0.257151 -1.505653 14 8 0 -3.159395 -1.318400 -0.591748 15 6 0 -3.233112 1.071049 -0.870083 16 6 0 -4.545095 1.317516 -0.436985 17 6 0 -4.884180 2.529036 0.146748 18 6 0 -3.913196 3.531902 0.300627 19 6 0 -2.604833 3.300268 -0.135458 20 6 0 -2.275554 2.071284 -0.716818 21 1 0 -1.262596 1.889571 -1.059901 22 1 0 -1.838632 4.060357 -0.033098 23 8 0 -4.347735 4.689351 0.880380 24 6 0 -3.413722 5.741460 1.058554 25 1 0 -3.966245 6.555943 1.530757 26 1 0 -2.584394 5.439686 1.712200 27 1 0 -3.006891 6.087982 0.099180 28 1 0 -5.894071 2.727740 0.491800 29 1 0 -5.303392 0.546699 -0.548707 30 1 0 -3.498293 -0.417632 -2.417224 31 1 0 -0.333120 -2.033025 -2.008158 32 1 0 -2.598561 -2.891780 -1.837242 33 8 0 -1.681241 -4.558211 -0.375071 34 6 0 -1.716782 -5.675348 0.504956 35 1 0 -1.065960 -5.526906 1.374092 36 1 0 -2.741499 -5.864618 0.857927 37 1 0 -1.369513 -6.536196 -0.070436 38 1 0 -3.129403 -3.502993 0.664984 39 1 0 0.283071 -1.449210 2.700063 40 1 0 1.086246 -3.039102 2.631243 41 6 0 3.200602 0.111584 0.386249 42 6 0 3.632332 1.372919 0.786512 43 6 0 4.882930 1.868257 0.403425 44 6 0 5.716031 1.080744 -0.397492 45 6 0 5.288195 -0.193573 -0.806403 46 6 0 4.045851 -0.669051 -0.417222 47 1 0 3.716260 -1.653143 -0.734511 48 1 0 5.951573 -0.786530 -1.428288 49 8 0 6.954220 1.454428 -0.833676 50 6 0 7.442953 2.730375 -0.453692 51 1 0 6.800344 3.537703 -0.829574 52 1 0 7.532633 2.820432 0.637117 53 1 0 8.432992 2.818545 -0.904914 54 1 0 5.189557 2.854578 0.731882 55 1 0 2.989373 1.990088 1.409977 56 1 0 1.306937 0.329951 1.408749 57 1 0 -0.746886 -0.487301 0.579972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1468323 0.0867805 0.0595515 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3130.3149491992 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000041 0.000003 -0.000447 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1493.82034890 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001044 0.000002567 -0.000018420 2 8 0.000014098 0.000005047 0.000014622 3 6 -0.000021513 -0.000010778 -0.000004033 4 8 0.000010135 0.000007745 -0.000003502 5 6 -0.000000272 -0.000001552 0.000006020 6 6 -0.000001898 -0.000003573 -0.000000830 7 1 0.000000419 0.000000065 0.000001527 8 8 0.000001912 0.000001997 0.000001580 9 6 -0.000000003 -0.000001716 0.000001082 10 6 0.000005429 -0.000000804 -0.000003433 11 6 -0.000004721 -0.000007451 0.000005358 12 8 -0.000000388 0.000012928 0.000008669 13 6 0.000001510 -0.000010211 -0.000020264 14 8 -0.000001586 0.000003927 -0.000001021 15 6 0.000003301 0.000000693 0.000028697 16 6 0.000000929 -0.000006254 -0.000018791 17 6 0.000001721 -0.000011169 -0.000024518 18 6 -0.000009547 0.000043337 0.000058218 19 6 0.000021242 -0.000049486 -0.000010950 20 6 -0.000015851 0.000027195 -0.000019066 21 1 0.000001175 -0.000003046 -0.000000511 22 1 -0.000002734 0.000005521 -0.000001509 23 8 -0.000000764 -0.000008834 -0.000030702 24 6 0.000007098 -0.000008672 0.000033348 25 1 -0.000000466 -0.000001716 -0.000004970 26 1 -0.000004181 0.000001788 -0.000007485 27 1 -0.000001007 0.000001823 -0.000008282 28 1 -0.000000970 0.000004045 0.000005667 29 1 -0.000002939 0.000009032 0.000003603 30 1 0.000001841 0.000002359 0.000000962 31 1 0.000000741 0.000000262 0.000000407 32 1 0.000000369 0.000000794 -0.000000298 33 8 0.000000912 0.000000803 0.000000048 34 6 0.000000273 -0.000000705 0.000000704 35 1 0.000001385 0.000000251 0.000000539 36 1 0.000001207 0.000000606 0.000000149 37 1 0.000001494 0.000000628 0.000000381 38 1 0.000001514 0.000001309 -0.000000195 39 1 0.000000666 -0.000000287 -0.000000025 40 1 -0.000000279 0.000000342 -0.000000431 41 6 -0.000000763 -0.000000936 0.000001344 42 6 0.000001747 0.000001388 -0.000000547 43 6 -0.000000804 -0.000000264 0.000001253 44 6 0.000000557 -0.000000403 -0.000001656 45 6 -0.000000327 -0.000000261 0.000000525 46 6 -0.000001531 -0.000000679 0.000000343 47 1 -0.000000629 -0.000000734 0.000000073 48 1 -0.000000424 -0.000000434 0.000000248 49 8 -0.000002016 -0.000002077 0.000001982 50 6 -0.000001193 0.000000910 -0.000000680 51 1 -0.000001416 -0.000000990 0.000000355 52 1 -0.000001132 -0.000001178 0.000000315 53 1 -0.000001205 -0.000000902 0.000000373 54 1 -0.000001101 -0.000000742 0.000000173 55 1 -0.000000891 -0.000000758 0.000000294 56 1 0.000000573 -0.000000599 0.000000485 57 1 -0.000000741 -0.000000154 0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058218 RMS 0.000009960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028623 RMS 0.000004018 Search for a local minimum. Step number 15 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.59D-07 DEPred=-3.81D-08 R= 6.78D+00 Trust test= 6.78D+00 RLast= 5.01D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00137 0.00369 0.00631 0.00762 Eigenvalues --- 0.01002 0.01160 0.01165 0.01390 0.01450 Eigenvalues --- 0.01472 0.01555 0.01606 0.01637 0.01837 Eigenvalues --- 0.02051 0.02063 0.02085 0.02108 0.02117 Eigenvalues --- 0.02118 0.02129 0.02138 0.02139 0.02143 Eigenvalues --- 0.02151 0.02152 0.02156 0.02162 0.02195 Eigenvalues --- 0.02217 0.02280 0.02713 0.03446 0.03996 Eigenvalues --- 0.04136 0.04149 0.04778 0.05109 0.05356 Eigenvalues --- 0.05505 0.05875 0.06196 0.06386 0.06528 Eigenvalues --- 0.06568 0.06682 0.06899 0.06995 0.07194 Eigenvalues --- 0.07520 0.08714 0.09121 0.09548 0.09862 Eigenvalues --- 0.09930 0.10029 0.10051 0.10073 0.10252 Eigenvalues --- 0.10569 0.10644 0.11246 0.11364 0.12408 Eigenvalues --- 0.13817 0.14388 0.14934 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16136 0.16241 0.16342 0.17115 0.17518 Eigenvalues --- 0.17720 0.18730 0.18831 0.19874 0.20435 Eigenvalues --- 0.20936 0.22000 0.22161 0.22872 0.22974 Eigenvalues --- 0.23339 0.23662 0.24001 0.24962 0.25000 Eigenvalues --- 0.25000 0.25002 0.25055 0.25426 0.26030 Eigenvalues --- 0.28330 0.28994 0.29179 0.29392 0.31216 Eigenvalues --- 0.32094 0.33115 0.33297 0.33446 0.33561 Eigenvalues --- 0.33661 0.33712 0.33797 0.33871 0.33885 Eigenvalues --- 0.33886 0.33938 0.34141 0.34371 0.34459 Eigenvalues --- 0.34570 0.34608 0.34633 0.34830 0.35001 Eigenvalues --- 0.35078 0.35089 0.35180 0.35332 0.35366 Eigenvalues --- 0.35505 0.35535 0.35629 0.36069 0.37402 Eigenvalues --- 0.38116 0.38578 0.39328 0.39359 0.40062 Eigenvalues --- 0.40876 0.41208 0.41390 0.41751 0.41797 Eigenvalues --- 0.41895 0.41913 0.42071 0.42674 0.42723 Eigenvalues --- 0.44168 0.44574 0.45224 0.45594 0.46346 Eigenvalues --- 0.46460 0.47500 0.47745 0.51974 0.60491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.59190693D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32974 -0.32974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065464 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69220 0.00001 0.00000 0.00002 0.00003 2.69222 R2 2.89198 -0.00000 -0.00000 -0.00001 -0.00002 2.89197 R3 2.88161 0.00000 0.00000 0.00000 0.00000 2.88162 R4 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08057 R5 2.68679 -0.00001 -0.00001 -0.00003 -0.00004 2.68675 R6 2.68478 0.00001 0.00001 0.00002 0.00003 2.68481 R7 2.83991 0.00000 0.00000 0.00000 0.00000 2.83992 R8 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 R9 2.69396 -0.00000 0.00000 -0.00001 -0.00001 2.69395 R10 2.88210 0.00000 -0.00000 0.00000 0.00000 2.88210 R11 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 R12 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R13 2.07443 0.00000 -0.00000 0.00000 0.00000 2.07443 R14 2.69804 -0.00000 0.00000 -0.00000 -0.00000 2.69804 R15 2.67228 -0.00000 -0.00000 0.00000 -0.00000 2.67228 R16 2.90318 -0.00000 -0.00000 -0.00001 -0.00001 2.90318 R17 2.65823 0.00000 -0.00000 0.00000 0.00000 2.65823 R18 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R19 2.91138 0.00000 0.00002 0.00000 0.00002 2.91140 R20 2.69295 -0.00000 -0.00001 -0.00000 -0.00001 2.69294 R21 2.07714 0.00000 0.00000 0.00000 0.00000 2.07715 R22 2.70028 -0.00001 -0.00000 -0.00002 -0.00002 2.70026 R23 2.06739 0.00000 0.00000 -0.00000 0.00000 2.06739 R24 2.69970 0.00001 0.00002 0.00003 0.00005 2.69975 R25 2.69238 0.00000 -0.00002 0.00001 -0.00001 2.69237 R26 2.85374 -0.00000 -0.00003 -0.00000 -0.00003 2.85371 R27 2.08497 -0.00000 0.00001 -0.00001 -0.00000 2.08497 R28 2.65210 0.00001 0.00003 0.00003 0.00006 2.65216 R29 2.63268 -0.00001 -0.00002 -0.00003 -0.00005 2.63263 R30 2.62087 0.00000 -0.00003 -0.00001 -0.00004 2.62083 R31 2.05421 0.00000 -0.00000 0.00000 -0.00000 2.05420 R32 2.65386 0.00002 -0.00000 0.00003 0.00003 2.65389 R33 2.05140 -0.00001 0.00001 -0.00001 -0.00000 2.05139 R34 2.64267 -0.00003 -0.00002 -0.00006 -0.00007 2.64260 R35 2.58045 0.00002 0.00002 0.00005 0.00007 2.58051 R36 2.64346 0.00003 0.00001 0.00005 0.00007 2.64353 R37 2.04866 -0.00000 -0.00000 -0.00001 -0.00001 2.04865 R38 2.04999 -0.00000 -0.00000 -0.00000 -0.00001 2.04998 R39 2.67986 0.00002 -0.00001 0.00004 0.00004 2.67989 R40 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R41 2.07535 -0.00000 0.00000 -0.00001 -0.00001 2.07534 R42 2.07525 -0.00001 0.00000 -0.00001 -0.00001 2.07524 R43 2.68827 -0.00000 -0.00000 -0.00000 -0.00000 2.68827 R44 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R45 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R46 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R47 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R48 2.65195 0.00000 -0.00000 0.00000 0.00000 2.65195 R49 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R50 2.05538 0.00000 -0.00000 0.00000 0.00000 2.05538 R51 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R52 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R53 2.65514 -0.00000 -0.00000 -0.00000 -0.00000 2.65514 R54 2.57933 0.00000 0.00000 0.00000 0.00000 2.57933 R55 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R56 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R57 2.05080 -0.00000 -0.00000 -0.00000 -0.00000 2.05080 R58 2.68001 -0.00000 -0.00000 -0.00000 -0.00000 2.68000 R59 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R60 2.07527 0.00000 0.00000 0.00000 0.00000 2.07528 R61 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 A1 1.91529 -0.00000 -0.00002 -0.00002 -0.00004 1.91525 A2 1.92201 0.00000 0.00000 0.00000 0.00000 1.92201 A3 1.92040 -0.00000 -0.00000 -0.00002 -0.00002 1.92038 A4 1.92357 0.00000 0.00002 0.00001 0.00003 1.92360 A5 1.88470 0.00000 0.00002 0.00002 0.00004 1.88474 A6 1.89745 -0.00000 -0.00002 0.00001 -0.00001 1.89744 A7 1.94272 0.00000 0.00000 0.00000 0.00000 1.94272 A8 1.93947 0.00000 0.00000 0.00000 0.00000 1.93948 A9 1.89976 0.00000 0.00001 0.00001 0.00002 1.89978 A10 1.89337 0.00000 0.00001 0.00002 0.00002 1.89339 A11 1.89612 -0.00000 -0.00001 -0.00001 -0.00002 1.89610 A12 1.89551 -0.00000 -0.00001 -0.00001 -0.00002 1.89549 A13 1.94001 -0.00000 -0.00000 -0.00000 -0.00001 1.94001 A14 1.96450 -0.00000 -0.00000 -0.00001 -0.00001 1.96449 A15 1.90068 0.00000 -0.00000 0.00001 0.00001 1.90069 A16 1.93631 0.00000 0.00000 0.00000 0.00001 1.93632 A17 1.86656 -0.00000 0.00000 0.00000 0.00000 1.86656 A18 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A19 1.95494 -0.00000 -0.00000 -0.00001 -0.00002 1.95493 A20 1.89517 0.00000 -0.00000 -0.00000 -0.00000 1.89517 A21 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A22 1.91479 -0.00000 -0.00001 -0.00001 -0.00002 1.91477 A23 1.90762 0.00000 0.00001 0.00002 0.00002 1.90764 A24 1.90706 -0.00000 -0.00000 -0.00000 -0.00001 1.90705 A25 1.91055 -0.00000 0.00000 -0.00001 -0.00000 1.91055 A26 1.93149 0.00000 0.00000 0.00000 0.00000 1.93150 A27 1.97138 -0.00000 -0.00001 -0.00000 -0.00001 1.97137 A28 1.98713 0.00000 0.00000 0.00000 0.00000 1.98713 A29 1.96085 0.00000 0.00000 -0.00000 0.00000 1.96085 A30 1.82406 -0.00000 0.00000 -0.00000 0.00000 1.82406 A31 1.84406 -0.00000 0.00000 -0.00001 -0.00001 1.84405 A32 1.91205 0.00000 -0.00001 0.00001 0.00001 1.91205 A33 1.93737 0.00000 -0.00000 -0.00000 -0.00000 1.93737 A34 2.04086 -0.00000 0.00001 -0.00001 0.00000 2.04087 A35 1.91218 -0.00000 0.00001 0.00001 0.00002 1.91219 A36 1.88497 -0.00000 -0.00000 -0.00000 -0.00001 1.88496 A37 1.76772 0.00000 0.00001 0.00000 0.00001 1.76772 A38 1.92506 -0.00000 -0.00001 -0.00000 -0.00001 1.92505 A39 1.93038 -0.00000 -0.00001 0.00000 -0.00001 1.93037 A40 1.93470 -0.00000 0.00001 -0.00002 -0.00001 1.93469 A41 1.95808 0.00000 -0.00004 0.00001 -0.00003 1.95806 A42 1.91490 0.00000 -0.00000 0.00000 0.00000 1.91491 A43 1.78787 0.00000 0.00002 -0.00001 0.00002 1.78789 A44 1.97353 0.00000 -0.00003 0.00001 -0.00001 1.97352 A45 1.89212 -0.00000 0.00003 0.00000 0.00003 1.89216 A46 1.89094 -0.00000 -0.00000 -0.00000 -0.00001 1.89094 A47 1.86524 -0.00000 -0.00001 0.00000 -0.00001 1.86523 A48 1.96939 -0.00000 -0.00003 0.00001 -0.00002 1.96937 A49 1.87219 -0.00000 0.00000 -0.00001 -0.00001 1.87218 A50 1.92239 0.00000 0.00002 0.00001 0.00003 1.92241 A51 1.89832 -0.00000 -0.00001 -0.00001 -0.00002 1.89830 A52 1.93350 0.00000 0.00002 0.00001 0.00003 1.93354 A53 1.83802 0.00000 -0.00005 0.00001 -0.00004 1.83798 A54 2.08509 -0.00001 -0.00002 -0.00005 -0.00007 2.08502 A55 2.12369 0.00001 0.00002 0.00004 0.00005 2.12374 A56 2.07431 0.00000 0.00000 0.00001 0.00001 2.07432 A57 2.10814 -0.00001 0.00000 -0.00002 -0.00001 2.10813 A58 2.08964 -0.00001 -0.00002 -0.00005 -0.00007 2.08957 A59 2.08533 0.00001 0.00002 0.00006 0.00008 2.08542 A60 2.09541 -0.00000 -0.00000 -0.00002 -0.00002 2.09539 A61 2.11897 0.00000 0.00002 0.00002 0.00003 2.11901 A62 2.06880 0.00000 -0.00001 -0.00000 -0.00002 2.06879 A63 2.08796 0.00001 0.00000 0.00004 0.00005 2.08801 A64 2.01728 -0.00002 -0.00001 -0.00007 -0.00009 2.01720 A65 2.17794 0.00001 0.00001 0.00003 0.00004 2.17798 A66 2.08903 -0.00001 0.00001 -0.00003 -0.00003 2.08901 A67 2.11258 0.00001 0.00000 0.00005 0.00005 2.11262 A68 2.08157 0.00000 -0.00001 -0.00001 -0.00002 2.08155 A69 2.11146 0.00000 -0.00001 0.00001 -0.00000 2.11146 A70 2.07916 0.00000 0.00003 0.00001 0.00004 2.07920 A71 2.09255 -0.00001 -0.00001 -0.00002 -0.00004 2.09251 A72 2.06305 -0.00001 -0.00000 -0.00003 -0.00003 2.06302 A73 1.84890 -0.00000 -0.00000 -0.00003 -0.00004 1.84886 A74 1.94796 -0.00001 0.00001 -0.00003 -0.00002 1.94793 A75 1.94802 -0.00001 0.00000 -0.00002 -0.00002 1.94800 A76 1.90687 0.00001 0.00000 0.00002 0.00003 1.90689 A77 1.90707 0.00000 0.00000 0.00002 0.00002 1.90709 A78 1.90383 0.00001 -0.00001 0.00004 0.00003 1.90385 A79 1.98545 0.00000 0.00000 0.00000 0.00000 1.98545 A80 1.94917 -0.00000 0.00000 -0.00000 0.00000 1.94917 A81 1.93567 0.00000 0.00000 0.00000 0.00000 1.93567 A82 1.85994 0.00000 0.00000 0.00000 0.00000 1.85994 A83 1.89862 0.00000 -0.00000 0.00000 -0.00000 1.89862 A84 1.91322 -0.00000 -0.00000 -0.00000 -0.00000 1.91322 A85 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A86 2.11139 -0.00000 -0.00000 -0.00000 -0.00000 2.11139 A87 2.09818 0.00000 0.00000 -0.00000 0.00000 2.09818 A88 2.07360 0.00000 -0.00000 0.00000 0.00000 2.07360 A89 2.11706 -0.00000 0.00000 -0.00000 0.00000 2.11706 A90 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A91 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A92 2.08301 -0.00000 -0.00000 -0.00000 -0.00000 2.08301 A93 2.08547 0.00000 -0.00000 0.00000 -0.00000 2.08547 A94 2.11470 0.00000 0.00000 0.00000 0.00000 2.11470 A95 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A96 2.17640 -0.00000 -0.00000 -0.00000 -0.00000 2.17640 A97 2.01698 -0.00000 -0.00000 -0.00000 -0.00000 2.01698 A98 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A99 2.06696 -0.00000 0.00000 -0.00000 0.00000 2.06696 A100 2.11910 0.00000 -0.00000 0.00000 0.00000 2.11910 A101 2.10577 -0.00000 -0.00000 -0.00000 -0.00000 2.10577 A102 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A103 2.09580 0.00000 -0.00000 0.00000 0.00000 2.09581 A104 2.06384 0.00000 -0.00000 -0.00000 -0.00000 2.06384 A105 1.94770 0.00000 0.00000 0.00000 0.00000 1.94771 A106 1.94771 0.00000 0.00000 0.00000 0.00000 1.94771 A107 1.84884 0.00000 0.00000 0.00000 0.00000 1.84884 A108 1.90442 -0.00000 -0.00000 -0.00000 -0.00000 1.90442 A109 1.90695 -0.00000 -0.00000 -0.00000 -0.00000 1.90695 A110 1.90699 -0.00000 -0.00000 -0.00000 -0.00000 1.90699 D1 -1.01811 -0.00000 -0.00002 -0.00004 -0.00006 -1.01817 D2 -3.13857 -0.00000 -0.00003 -0.00004 -0.00007 -3.13864 D3 1.05332 -0.00000 -0.00001 -0.00004 -0.00005 1.05327 D4 0.97043 -0.00000 0.00002 0.00002 0.00004 0.97047 D5 -1.11076 -0.00000 0.00003 0.00003 0.00006 -1.11070 D6 3.05167 -0.00000 0.00003 0.00002 0.00005 3.05172 D7 3.08994 -0.00000 0.00002 0.00001 0.00004 3.08998 D8 1.00876 -0.00000 0.00003 0.00002 0.00006 1.00882 D9 -1.11200 -0.00000 0.00003 0.00002 0.00005 -1.11195 D10 -1.12291 0.00000 0.00002 0.00004 0.00006 -1.12284 D11 3.07909 0.00000 0.00003 0.00005 0.00008 3.07918 D12 0.95834 -0.00000 0.00003 0.00004 0.00007 0.95841 D13 2.94268 -0.00000 -0.00008 0.00001 -0.00008 2.94260 D14 -1.35355 0.00000 -0.00007 -0.00001 -0.00008 -1.35363 D15 0.75069 0.00000 -0.00006 0.00000 -0.00005 0.75064 D16 0.82717 0.00000 -0.00007 0.00003 -0.00005 0.82712 D17 2.81412 0.00000 -0.00006 0.00001 -0.00005 2.81407 D18 -1.36482 0.00000 -0.00005 0.00002 -0.00003 -1.36485 D19 -1.23535 -0.00000 -0.00009 -0.00001 -0.00010 -1.23545 D20 0.75161 -0.00000 -0.00008 -0.00002 -0.00011 0.75150 D21 2.85585 -0.00000 -0.00007 -0.00001 -0.00008 2.85577 D22 1.04661 0.00000 0.00001 0.00002 0.00003 1.04664 D23 3.13402 -0.00000 0.00001 0.00001 0.00002 3.13404 D24 -1.03599 0.00000 0.00001 0.00002 0.00004 -1.03595 D25 -1.05298 -0.00000 0.00001 0.00002 0.00003 -1.05295 D26 3.14062 -0.00000 0.00000 0.00001 0.00002 3.14064 D27 1.02834 0.00000 0.00002 0.00003 0.00005 1.02839 D28 2.12048 0.00000 0.00043 0.00023 0.00065 2.12113 D29 -1.02699 0.00000 0.00037 0.00020 0.00057 -1.02641 D30 -2.04854 0.00000 0.00043 0.00023 0.00066 -2.04788 D31 1.08719 0.00000 0.00038 0.00020 0.00058 1.08776 D32 0.03613 0.00000 0.00042 0.00020 0.00062 0.03675 D33 -3.11133 0.00000 0.00036 0.00018 0.00054 -3.11079 D34 1.01147 -0.00000 -0.00001 -0.00003 -0.00004 1.01143 D35 -1.09199 -0.00000 -0.00001 -0.00004 -0.00005 -1.09204 D36 3.12729 -0.00000 -0.00001 -0.00004 -0.00005 3.12724 D37 -0.95546 -0.00000 -0.00001 -0.00001 -0.00002 -0.95548 D38 1.13058 -0.00000 -0.00003 -0.00002 -0.00005 1.13053 D39 -3.03487 -0.00000 -0.00003 -0.00002 -0.00005 -3.03491 D40 1.16400 0.00000 -0.00001 0.00000 -0.00001 1.16399 D41 -3.03314 -0.00000 -0.00002 -0.00001 -0.00003 -3.03318 D42 -0.91540 -0.00000 -0.00002 -0.00001 -0.00004 -0.91544 D43 -3.01635 -0.00000 -0.00001 -0.00001 -0.00002 -3.01637 D44 -0.93031 -0.00000 -0.00002 -0.00002 -0.00005 -0.93035 D45 1.18743 -0.00000 -0.00002 -0.00003 -0.00005 1.18738 D46 1.14996 -0.00000 0.00001 -0.00004 -0.00003 1.14994 D47 -3.06357 -0.00000 0.00002 -0.00003 -0.00001 -3.06358 D48 -0.96066 -0.00000 0.00002 -0.00004 -0.00002 -0.96068 D49 -0.89333 0.00000 -0.00002 0.00000 -0.00002 -0.89335 D50 1.20203 -0.00000 -0.00001 -0.00001 -0.00003 1.20200 D51 -2.97901 -0.00000 -0.00001 -0.00002 -0.00003 -2.97903 D52 0.62503 0.00000 -0.00002 0.00006 0.00004 0.62507 D53 -1.37194 -0.00000 -0.00004 0.00005 0.00002 -1.37193 D54 2.80747 -0.00000 -0.00003 0.00005 0.00002 2.80749 D55 -1.53497 0.00000 -0.00003 0.00007 0.00004 -1.53493 D56 2.75123 -0.00000 -0.00004 0.00006 0.00002 2.75125 D57 0.64746 -0.00000 -0.00003 0.00005 0.00002 0.64748 D58 2.66010 0.00000 -0.00002 0.00007 0.00004 2.66015 D59 0.66313 -0.00000 -0.00004 0.00006 0.00002 0.66315 D60 -1.44065 0.00000 -0.00003 0.00005 0.00002 -1.44062 D61 1.12572 0.00000 -0.00000 0.00001 0.00001 1.12573 D62 -2.98098 0.00000 -0.00000 0.00001 0.00001 -2.98097 D63 -0.90964 0.00000 -0.00001 0.00002 0.00001 -0.90963 D64 -0.60501 -0.00000 0.00007 -0.00006 0.00001 -0.60501 D65 -2.69694 -0.00000 0.00010 -0.00006 0.00003 -2.69690 D66 1.55372 -0.00000 0.00006 -0.00006 -0.00001 1.55371 D67 1.47132 0.00000 0.00008 -0.00005 0.00003 1.47135 D68 -0.62060 -0.00000 0.00011 -0.00005 0.00006 -0.62054 D69 -2.65313 -0.00000 0.00007 -0.00005 0.00002 -2.65312 D70 -2.76716 0.00000 0.00007 -0.00005 0.00003 -2.76714 D71 1.42410 -0.00000 0.00010 -0.00005 0.00005 1.42415 D72 -0.60843 -0.00000 0.00006 -0.00005 0.00001 -0.60842 D73 2.84800 -0.00000 0.00012 -0.00002 0.00010 2.84810 D74 0.68156 -0.00000 0.00011 -0.00002 0.00009 0.68165 D75 -1.35926 -0.00000 0.00012 -0.00002 0.00010 -1.35916 D76 -1.74170 0.00000 -0.00031 0.00013 -0.00018 -1.74188 D77 0.33385 0.00000 -0.00030 0.00010 -0.00020 0.33365 D78 2.42412 0.00000 -0.00031 0.00011 -0.00019 2.42392 D79 0.07736 -0.00000 0.00038 -0.00012 0.00026 0.07762 D80 2.19291 0.00000 0.00038 -0.00011 0.00027 2.19318 D81 -1.95607 0.00000 0.00040 -0.00011 0.00029 -1.95578 D82 -0.49693 0.00000 -0.00030 0.00009 -0.00021 -0.49714 D83 -2.64204 0.00000 -0.00027 0.00008 -0.00019 -2.64223 D84 1.51908 -0.00000 -0.00031 0.00007 -0.00024 1.51884 D85 -3.13067 0.00000 0.00029 -0.00005 0.00023 -3.13043 D86 0.02626 0.00000 0.00032 -0.00006 0.00026 0.02652 D87 -1.04789 -0.00000 0.00027 -0.00005 0.00022 -1.04767 D88 2.10904 -0.00000 0.00030 -0.00006 0.00025 2.10929 D89 1.05311 0.00000 0.00028 -0.00005 0.00024 1.05335 D90 -2.07314 0.00000 0.00032 -0.00006 0.00026 -2.07288 D91 -3.13828 -0.00000 0.00005 -0.00002 0.00003 -3.13825 D92 0.01604 -0.00000 0.00006 -0.00002 0.00005 0.01609 D93 -0.01159 -0.00000 0.00002 -0.00001 0.00001 -0.01159 D94 -3.14046 -0.00000 0.00003 -0.00001 0.00002 -3.14043 D95 3.13273 0.00000 -0.00005 0.00001 -0.00004 3.13269 D96 -0.00369 0.00000 -0.00008 0.00003 -0.00005 -0.00375 D97 0.00638 0.00000 -0.00001 0.00001 -0.00001 0.00637 D98 -3.13004 0.00000 -0.00005 0.00002 -0.00003 -3.13007 D99 0.00947 -0.00000 -0.00000 -0.00000 -0.00000 0.00947 D100 -3.13383 -0.00000 0.00001 -0.00001 -0.00000 -3.13383 D101 3.13836 -0.00000 -0.00001 -0.00001 -0.00002 3.13834 D102 -0.00494 -0.00000 -0.00001 -0.00001 -0.00002 -0.00496 D103 -0.00200 0.00000 -0.00002 0.00002 0.00000 -0.00200 D104 3.13646 -0.00000 0.00000 -0.00003 -0.00003 3.13644 D105 3.14126 0.00000 -0.00002 0.00002 -0.00000 3.14126 D106 -0.00347 -0.00000 -0.00000 -0.00003 -0.00003 -0.00350 D107 -0.00315 -0.00000 0.00002 -0.00002 -0.00000 -0.00315 D108 3.13543 -0.00000 0.00003 -0.00002 0.00001 3.13545 D109 -3.14130 0.00000 -0.00000 0.00003 0.00003 -3.14127 D110 -0.00272 0.00000 0.00001 0.00003 0.00004 -0.00268 D111 -3.13788 0.00000 -0.00007 0.00024 0.00017 -3.13770 D112 0.00040 0.00000 -0.00004 0.00019 0.00014 0.00055 D113 0.00090 0.00000 -0.00000 0.00001 0.00001 0.00090 D114 3.13728 0.00000 0.00003 -0.00000 0.00003 3.13731 D115 -3.13774 -0.00000 -0.00001 0.00001 -0.00001 -3.13774 D116 -0.00135 -0.00000 0.00002 -0.00000 0.00001 -0.00134 D117 3.14114 0.00000 -0.00004 0.00012 0.00007 3.14122 D118 -1.06833 0.00000 -0.00004 0.00011 0.00007 -1.06826 D119 1.06716 0.00000 -0.00005 0.00013 0.00008 1.06723 D120 -1.08351 0.00000 -0.00004 0.00003 -0.00001 -1.08352 D121 1.03737 0.00000 -0.00004 0.00003 -0.00001 1.03736 D122 3.11078 0.00000 -0.00004 0.00003 -0.00000 3.11077 D123 3.13594 -0.00000 -0.00005 -0.00003 -0.00008 3.13586 D124 -0.00503 -0.00000 -0.00005 -0.00003 -0.00008 -0.00511 D125 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D126 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D127 -3.13635 0.00000 0.00005 0.00002 0.00007 -3.13627 D128 0.00694 0.00000 0.00007 0.00003 0.00010 0.00704 D129 -0.00050 0.00000 -0.00001 -0.00000 -0.00001 -0.00050 D130 -3.14039 0.00000 0.00001 0.00001 0.00002 -3.14037 D131 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D132 3.14158 -0.00000 -0.00000 -0.00000 -0.00001 3.14158 D133 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D134 -0.00063 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D135 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D136 -3.14151 -0.00000 -0.00000 -0.00001 -0.00001 -3.14152 D137 -3.14134 0.00000 0.00000 0.00000 0.00001 -3.14133 D138 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D139 -0.00064 -0.00000 -0.00001 -0.00000 -0.00001 -0.00064 D140 3.14090 -0.00000 -0.00001 -0.00000 -0.00001 3.14089 D141 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D142 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D143 0.00066 0.00000 -0.00001 0.00003 0.00003 0.00068 D144 -3.14113 0.00000 -0.00001 0.00003 0.00002 -3.14111 D145 0.00075 0.00000 0.00001 0.00000 0.00001 0.00076 D146 3.14063 -0.00000 -0.00001 -0.00001 -0.00002 3.14061 D147 -3.14079 0.00000 0.00001 0.00000 0.00001 -3.14078 D148 -0.00090 -0.00000 -0.00001 -0.00001 -0.00002 -0.00092 D149 -1.06843 -0.00000 0.00001 -0.00003 -0.00002 -1.06845 D150 1.06743 -0.00000 0.00001 -0.00003 -0.00002 1.06742 D151 3.14112 -0.00000 0.00001 -0.00003 -0.00002 3.14111 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003030 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-1.295955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188166 -1.227678 -0.013548 2 8 0 1.095391 -0.711963 -0.354406 3 6 0 1.858650 -0.415994 0.808033 4 8 0 2.056815 -1.578637 1.600183 5 6 0 0.830330 -2.150409 2.048606 6 6 0 -0.028738 -2.491009 0.835326 7 1 0 0.469441 -3.272182 0.246580 8 8 0 -1.314755 -2.931820 1.271547 9 6 0 -2.139932 -3.363542 0.207402 10 6 0 -2.245757 -2.353957 -0.945743 11 6 0 -0.981114 -1.539264 -1.278231 12 8 0 -1.522881 -0.361583 -1.879361 13 6 0 -2.897789 -0.257682 -1.505387 14 8 0 -3.159017 -1.318984 -0.591444 15 6 0 -3.233566 1.070428 -0.869911 16 6 0 -4.545633 1.316290 -0.436614 17 6 0 -4.885213 2.527702 0.147010 18 6 0 -3.914671 3.531064 0.300585 19 6 0 -2.606293 3.300063 -0.135668 20 6 0 -2.276494 2.071134 -0.716937 21 1 0 -1.263491 1.889909 -1.060132 22 1 0 -1.840436 4.060522 -0.033536 23 8 0 -4.349787 4.688378 0.880255 24 6 0 -3.416342 5.741097 1.057962 25 1 0 -3.969236 6.555288 1.530234 26 1 0 -2.586624 5.439905 1.711374 27 1 0 -3.010061 6.087716 0.098394 28 1 0 -5.895130 2.725985 0.492220 29 1 0 -5.303501 0.545024 -0.548130 30 1 0 -3.498195 -0.418454 -2.416967 31 1 0 -0.332711 -2.032843 -2.008181 32 1 0 -2.597928 -2.892120 -1.837118 33 8 0 -1.680057 -4.558457 -0.375204 34 6 0 -1.715255 -5.675699 0.504702 35 1 0 -1.064404 -5.527194 1.373805 36 1 0 -2.739898 -5.865263 0.857730 37 1 0 -1.367817 -6.536399 -0.070811 38 1 0 -3.128405 -3.503720 0.665079 39 1 0 0.283732 -1.449246 2.700060 40 1 0 1.087213 -3.038976 2.631093 41 6 0 3.200830 0.112220 0.386120 42 6 0 3.632654 1.373316 0.787032 43 6 0 4.883183 1.868862 0.403986 44 6 0 5.716113 1.081806 -0.397556 45 6 0 5.288180 -0.192264 -0.807130 46 6 0 4.045910 -0.667958 -0.417974 47 1 0 3.716235 -1.651852 -0.735787 48 1 0 5.951424 -0.784863 -1.429500 49 8 0 6.954219 1.455733 -0.833775 50 6 0 7.443052 2.731441 -0.453124 51 1 0 6.800386 3.539009 -0.828397 52 1 0 7.532945 2.820846 0.637721 53 1 0 8.433004 2.819863 -0.904485 54 1 0 5.189884 2.854990 0.732953 55 1 0 2.989826 1.990130 1.410983 56 1 0 1.307184 0.330194 1.408735 57 1 0 -0.746511 -0.487389 0.580091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1468371 0.0867669 0.0595453 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3130.2638400187 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000000 -0.000118 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1493.82034897 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000303 0.000001429 -0.000009406 2 8 0.000008133 0.000002380 0.000007522 3 6 -0.000012763 -0.000007297 -0.000001182 4 8 0.000006340 0.000005285 -0.000002871 5 6 0.000000464 -0.000001136 0.000004752 6 6 -0.000000613 -0.000001281 -0.000000186 7 1 0.000000609 0.000000180 0.000000571 8 8 0.000001036 0.000000853 0.000000849 9 6 0.000000988 -0.000001350 0.000000713 10 6 0.000002782 0.000002647 -0.000000243 11 6 0.000000692 -0.000003169 0.000001756 12 8 -0.000003789 0.000005283 0.000000554 13 6 0.000001797 0.000002593 -0.000004629 14 8 -0.000002288 -0.000000429 0.000000756 15 6 0.000002105 -0.000006661 -0.000002244 16 6 -0.000004253 0.000012503 -0.000000665 17 6 0.000004443 -0.000011469 -0.000017086 18 6 -0.000001060 0.000004791 0.000025772 19 6 0.000008718 -0.000019215 -0.000000583 20 6 -0.000002436 0.000005905 -0.000006927 21 1 -0.000000861 0.000000335 -0.000000587 22 1 -0.000001511 0.000001459 0.000000021 23 8 -0.000005969 0.000008497 -0.000012428 24 6 0.000004669 -0.000002539 0.000015799 25 1 0.000000471 -0.000002214 -0.000000482 26 1 -0.000002278 -0.000000561 -0.000004938 27 1 -0.000001442 0.000002148 -0.000005400 28 1 -0.000001460 0.000004374 0.000004382 29 1 -0.000001191 0.000002821 -0.000000200 30 1 0.000001116 -0.000000605 0.000000234 31 1 0.000000593 -0.000000429 0.000000230 32 1 0.000000988 0.000000382 -0.000000552 33 8 0.000000182 0.000000592 -0.000000056 34 6 0.000001361 0.000000541 0.000000217 35 1 0.000001172 0.000000088 0.000000477 36 1 0.000001131 0.000000512 0.000000300 37 1 0.000001411 0.000000480 0.000000430 38 1 0.000001289 0.000000860 0.000000022 39 1 0.000000483 -0.000000329 -0.000000072 40 1 0.000000225 0.000000102 -0.000000010 41 6 -0.000001240 -0.000000591 0.000000475 42 6 0.000001513 0.000000932 0.000000022 43 6 -0.000000654 -0.000000502 0.000000465 44 6 0.000000072 -0.000000136 0.000000056 45 6 -0.000000309 -0.000000306 0.000000130 46 6 -0.000001155 -0.000000811 0.000000401 47 1 -0.000000596 -0.000000649 0.000000149 48 1 -0.000000445 -0.000000397 0.000000253 49 8 -0.000002078 -0.000001602 0.000000474 50 6 -0.000000704 -0.000000043 0.000000089 51 1 -0.000001461 -0.000000804 0.000000257 52 1 -0.000001259 -0.000001061 0.000000265 53 1 -0.000001256 -0.000000820 0.000000259 54 1 -0.000001102 -0.000000765 0.000000249 55 1 -0.000000834 -0.000000700 0.000000287 56 1 -0.000000096 -0.000000460 0.000000208 57 1 0.000000022 0.000000359 0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025772 RMS 0.000004367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013428 RMS 0.000002003 Search for a local minimum. Step number 16 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.28D-08 DEPred=-1.30D-08 R= 5.62D+00 Trust test= 5.62D+00 RLast= 1.84D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00129 0.00370 0.00580 0.00759 Eigenvalues --- 0.00940 0.01155 0.01234 0.01389 0.01448 Eigenvalues --- 0.01472 0.01546 0.01607 0.01640 0.01853 Eigenvalues --- 0.02053 0.02062 0.02083 0.02108 0.02115 Eigenvalues --- 0.02118 0.02130 0.02138 0.02139 0.02142 Eigenvalues --- 0.02151 0.02152 0.02153 0.02162 0.02195 Eigenvalues --- 0.02245 0.02281 0.02713 0.03449 0.03996 Eigenvalues --- 0.04139 0.04156 0.04776 0.05109 0.05350 Eigenvalues --- 0.05499 0.05873 0.06196 0.06387 0.06520 Eigenvalues --- 0.06568 0.06682 0.06896 0.06951 0.07194 Eigenvalues --- 0.07521 0.08715 0.09118 0.09551 0.09867 Eigenvalues --- 0.09942 0.10029 0.10052 0.10073 0.10253 Eigenvalues --- 0.10569 0.10644 0.11203 0.11337 0.12371 Eigenvalues --- 0.14081 0.14390 0.14931 0.15502 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16039 0.16166 0.16315 0.17174 0.17506 Eigenvalues --- 0.17775 0.18660 0.18826 0.19843 0.20437 Eigenvalues --- 0.20925 0.22000 0.22234 0.22891 0.22973 Eigenvalues --- 0.23466 0.23660 0.23956 0.24013 0.24987 Eigenvalues --- 0.25000 0.25000 0.25004 0.25412 0.25477 Eigenvalues --- 0.28321 0.28956 0.29171 0.29375 0.31194 Eigenvalues --- 0.32094 0.33114 0.33280 0.33445 0.33557 Eigenvalues --- 0.33661 0.33787 0.33860 0.33875 0.33885 Eigenvalues --- 0.33888 0.33941 0.34142 0.34371 0.34456 Eigenvalues --- 0.34563 0.34579 0.34632 0.34832 0.34840 Eigenvalues --- 0.35088 0.35135 0.35279 0.35332 0.35366 Eigenvalues --- 0.35483 0.35535 0.35661 0.35865 0.37397 Eigenvalues --- 0.38171 0.39098 0.39250 0.39380 0.40083 Eigenvalues --- 0.40883 0.41297 0.41607 0.41752 0.41800 Eigenvalues --- 0.41895 0.42032 0.42091 0.42722 0.43479 Eigenvalues --- 0.44119 0.44588 0.45224 0.45594 0.46250 Eigenvalues --- 0.46460 0.47500 0.47803 0.51975 0.59817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.88496232D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50894 -0.50894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027427 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69222 0.00000 0.00001 0.00001 0.00002 2.69225 R2 2.89197 -0.00000 -0.00001 -0.00000 -0.00001 2.89196 R3 2.88162 0.00000 0.00000 -0.00000 0.00000 2.88162 R4 2.08057 -0.00000 -0.00000 -0.00000 -0.00000 2.08057 R5 2.68675 -0.00001 -0.00002 -0.00001 -0.00003 2.68672 R6 2.68481 0.00001 0.00002 0.00001 0.00003 2.68484 R7 2.83992 0.00000 0.00000 0.00000 0.00000 2.83992 R8 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 R9 2.69395 -0.00000 -0.00000 -0.00000 -0.00001 2.69394 R10 2.88210 0.00000 0.00000 0.00000 0.00000 2.88210 R11 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 R12 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R13 2.07443 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0.00000 -0.00000 0.00947 D100 -3.13383 -0.00000 -0.00000 -0.00000 -0.00000 -3.13384 D101 3.13834 0.00000 -0.00001 0.00001 0.00000 3.13835 D102 -0.00496 0.00000 -0.00001 0.00001 0.00000 -0.00496 D103 -0.00200 0.00000 0.00000 -0.00001 -0.00001 -0.00200 D104 3.13644 0.00000 -0.00001 0.00004 0.00002 3.13646 D105 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D106 -0.00350 0.00000 -0.00001 0.00004 0.00002 -0.00347 D107 -0.00315 -0.00000 -0.00000 0.00001 0.00001 -0.00314 D108 3.13545 -0.00000 0.00001 0.00001 0.00001 3.13546 D109 -3.14127 -0.00000 0.00001 -0.00004 -0.00002 -3.14130 D110 -0.00268 -0.00000 0.00002 -0.00004 -0.00002 -0.00270 D111 -3.13770 -0.00000 0.00009 -0.00023 -0.00014 -3.13785 D112 0.00055 -0.00000 0.00007 -0.00019 -0.00011 0.00043 D113 0.00090 0.00000 0.00000 -0.00001 -0.00000 0.00090 D114 3.13731 -0.00000 0.00001 -0.00002 -0.00001 3.13730 D115 -3.13774 0.00000 -0.00000 -0.00000 -0.00001 -3.13775 D116 -0.00134 -0.00000 0.00001 -0.00002 -0.00001 -0.00135 D117 3.14122 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0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D136 -3.14152 -0.00000 -0.00000 -0.00000 -0.00001 -3.14152 D137 -3.14133 0.00000 0.00000 0.00000 0.00001 -3.14132 D138 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D139 -0.00064 -0.00000 -0.00000 -0.00000 -0.00001 -0.00065 D140 3.14089 -0.00000 -0.00000 -0.00000 -0.00001 3.14089 D141 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D142 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D143 0.00068 0.00000 0.00001 0.00003 0.00004 0.00072 D144 -3.14111 0.00000 0.00001 0.00002 0.00003 -3.14108 D145 0.00076 0.00000 0.00001 0.00000 0.00001 0.00077 D146 3.14061 -0.00000 -0.00001 -0.00000 -0.00001 3.14060 D147 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14077 D148 -0.00092 -0.00000 -0.00001 -0.00001 -0.00001 -0.00094 D149 -1.06845 -0.00000 -0.00001 -0.00002 -0.00003 -1.06848 D150 1.06742 -0.00000 -0.00001 -0.00002 -0.00003 1.06738 D151 3.14111 -0.00000 -0.00001 -0.00002 -0.00003 3.14107 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-4.944858D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4247 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5249 -DE/DX = 0.0 ! ! R4 R(1,57) 1.101 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4218 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4207 -DE/DX = 0.0 ! ! R7 R(3,41) 1.5028 -DE/DX = 0.0 ! ! R8 R(3,56) 1.1053 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4256 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5251 -DE/DX = 0.0 ! ! R11 R(5,39) 1.1022 -DE/DX = 0.0 ! ! R12 R(5,40) 1.0931 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0977 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4277 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4141 -DE/DX = 0.0 ! ! R16 R(9,10) 1.5363 -DE/DX = 0.0 ! ! R17 R(9,33) 1.4067 -DE/DX = 0.0 ! ! R18 R(9,38) 1.0983 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5406 -DE/DX = 0.0 ! ! R20 R(10,14) 1.425 -DE/DX = 0.0 ! ! R21 R(10,32) 1.0992 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4289 -DE/DX = 0.0 ! ! R23 R(11,31) 1.094 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4286 -DE/DX = 0.0 ! ! R25 R(13,14) 1.4247 -DE/DX = 0.0 ! ! R26 R(13,15) 1.5101 -DE/DX = 0.0 ! ! R27 R(13,30) 1.1033 -DE/DX = 0.0 ! ! R28 R(15,16) 1.4035 -DE/DX = 0.0 ! ! R29 R(15,20) 1.3931 -DE/DX = 0.0 ! ! R30 R(16,17) 1.3869 -DE/DX = 0.0 ! ! R31 R(16,29) 1.087 -DE/DX = 0.0 ! ! R32 R(17,18) 1.4044 -DE/DX = 0.0 ! ! R33 R(17,28) 1.0856 -DE/DX = 0.0 ! ! R34 R(18,19) 1.3984 -DE/DX = 0.0 ! ! R35 R(18,23) 1.3655 -DE/DX = 0.0 ! ! R36 R(19,20) 1.3989 -DE/DX = 0.0 ! ! R37 R(19,22) 1.0841 -DE/DX = 0.0 ! ! R38 R(20,21) 1.0848 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4181 -DE/DX = 0.0 ! ! R40 R(24,25) 1.0916 -DE/DX = 0.0 ! ! R41 R(24,26) 1.0982 -DE/DX = 0.0 ! ! R42 R(24,27) 1.0982 -DE/DX = 0.0 ! ! R43 R(33,34) 1.4226 -DE/DX = 0.0 ! ! R44 R(34,35) 1.0959 -DE/DX = 0.0 ! ! R45 R(34,36) 1.1002 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0921 -DE/DX = 0.0 ! ! R47 R(41,42) 1.392 -DE/DX = 0.0 ! ! R48 R(41,46) 1.4034 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3986 -DE/DX = 0.0 ! ! R50 R(42,55) 1.0877 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3985 -DE/DX = 0.0 ! ! R52 R(43,54) 1.0839 -DE/DX = 0.0 ! ! R53 R(44,45) 1.405 -DE/DX = 0.0 ! ! R54 R(44,49) 1.3649 -DE/DX = 0.0 ! ! R55 R(45,46) 1.386 -DE/DX = 0.0 ! ! R56 R(45,48) 1.0855 -DE/DX = 0.0 ! ! R57 R(46,47) 1.0852 -DE/DX = 0.0 ! ! R58 R(49,50) 1.4182 -DE/DX = 0.0 ! ! R59 R(50,51) 1.0982 -DE/DX = 0.0 ! ! R60 R(50,52) 1.0982 -DE/DX = 0.0 ! ! R61 R(50,53) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.7356 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.1231 -DE/DX = 0.0 ! ! A3 A(2,1,57) 110.0297 -DE/DX = 0.0 ! ! A4 A(6,1,11) 110.2141 -DE/DX = 0.0 ! ! A5 A(6,1,57) 107.9876 -DE/DX = 0.0 ! ! A6 A(11,1,57) 108.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3095 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.124 -DE/DX = 0.0 ! ! A9 A(2,3,41) 108.8494 -DE/DX = 0.0 ! ! A10 A(2,3,56) 108.4833 -DE/DX = 0.0 ! ! A11 A(4,3,41) 108.6383 -DE/DX = 0.0 ! ! A12 A(4,3,56) 108.6037 -DE/DX = 0.0 ! ! A13 A(41,3,56) 111.1543 -DE/DX = 0.0 ! ! A14 A(3,4,5) 112.557 -DE/DX = 0.0 ! ! A15 A(4,5,6) 108.9015 -DE/DX = 0.0 ! ! A16 A(4,5,39) 110.9428 -DE/DX = 0.0 ! ! A17 A(4,5,40) 106.9462 -DE/DX = 0.0 ! ! A18 A(6,5,39) 109.4467 -DE/DX = 0.0 ! ! A19 A(6,5,40) 112.009 -DE/DX = 0.0 ! ! A20 A(39,5,40) 108.5853 -DE/DX = 0.0 ! ! A21 A(1,6,5) 108.3964 -DE/DX = 0.0 ! ! A22 A(1,6,7) 109.7084 -DE/DX = 0.0 ! ! A23 A(1,6,8) 109.3 -DE/DX = 0.0 ! ! A24 A(5,6,7) 109.266 -DE/DX = 0.0 ! ! A25 A(5,6,8) 109.4662 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.6666 -DE/DX = 0.0 ! ! A27 A(6,8,9) 112.9512 -DE/DX = 0.0 ! ! A28 A(8,9,10) 113.8542 -DE/DX = 0.0 ! ! A29 A(8,9,33) 112.3485 -DE/DX = 0.0 ! ! A30 A(8,9,38) 104.5111 -DE/DX = 0.0 ! ! A31 A(10,9,33) 105.6565 -DE/DX = 0.0 ! ! A32 A(10,9,38) 109.5527 -DE/DX = 0.0 ! ! A33 A(33,9,38) 111.0029 -DE/DX = 0.0 ! ! A34 A(9,10,11) 116.933 -DE/DX = 0.0 ! ! A35 A(9,10,14) 109.5606 -DE/DX = 0.0 ! ! A36 A(9,10,32) 108.0003 -DE/DX = 0.0 ! ! A37 A(11,10,14) 101.2831 -DE/DX = 0.0 ! ! A38 A(11,10,32) 110.2971 -DE/DX = 0.0 ! ! A39 A(14,10,32) 110.6022 -DE/DX = 0.0 ! ! A40 A(1,11,10) 110.8494 -DE/DX = 0.0 ! ! A41 A(1,11,12) 112.1885 -DE/DX = 0.0 ! ! A42 A(1,11,31) 109.716 -DE/DX = 0.0 ! ! A43 A(10,11,12) 102.4385 -DE/DX = 0.0 ! ! A44 A(10,11,31) 113.0741 -DE/DX = 0.0 ! ! A45 A(12,11,31) 108.4126 -DE/DX = 0.0 ! ! A46 A(11,12,13) 108.3428 -DE/DX = 0.0 ! ! A47 A(12,13,14) 106.8698 -DE/DX = 0.0 ! ! A48 A(12,13,15) 112.8367 -DE/DX = 0.0 ! ! A49 A(12,13,30) 107.2678 -DE/DX = 0.0 ! ! A50 A(14,13,15) 110.1462 -DE/DX = 0.0 ! ! A51 A(14,13,30) 108.7645 -DE/DX = 0.0 ! ! A52 A(15,13,30) 110.7834 -DE/DX = 0.0 ! ! A53 A(10,14,13) 105.3086 -DE/DX = 0.0 ! ! A54 A(13,15,16) 119.4629 -DE/DX = 0.0 ! ! A55 A(13,15,20) 121.6814 -DE/DX = 0.0 ! ! A56 A(16,15,20) 118.85 -DE/DX = 0.0 ! ! A57 A(15,16,17) 120.7867 -DE/DX = 0.0 ! ! A58 A(15,16,29) 119.7236 -DE/DX = 0.0 ! ! A59 A(17,16,29) 119.4857 -DE/DX = 0.0 ! ! A60 A(16,17,18) 120.0572 -DE/DX = 0.0 ! ! A61 A(16,17,28) 121.4101 -DE/DX = 0.0 ! ! A62 A(18,17,28) 118.5327 -DE/DX = 0.0 ! ! A63 A(17,18,19) 119.6341 -DE/DX = 0.0 ! ! A64 A(17,18,23) 115.5768 -DE/DX = 0.0 ! ! A65 A(19,18,23) 124.7888 -DE/DX = 0.0 ! ! A66 A(18,19,20) 119.6913 -DE/DX = 0.0 ! ! A67 A(18,19,22) 121.0444 -DE/DX = 0.0 ! ! A68 A(20,19,22) 119.2641 -DE/DX = 0.0 ! ! A69 A(15,20,19) 120.9777 -DE/DX = 0.0 ! ! A70 A(15,20,21) 119.1295 -DE/DX = 0.0 ! ! A71 A(19,20,21) 119.8922 -DE/DX = 0.0 ! ! A72 A(18,23,24) 118.2023 -DE/DX = 0.0 ! ! A73 A(23,24,25) 105.9321 -DE/DX = 0.0 ! ! A74 A(23,24,26) 111.6084 -DE/DX = 0.0 ! ! A75 A(23,24,27) 111.6122 -DE/DX = 0.0 ! ! A76 A(25,24,26) 109.257 -DE/DX = 0.0 ! ! A77 A(25,24,27) 109.2684 -DE/DX = 0.0 ! ! A78 A(26,24,27) 109.0828 -DE/DX = 0.0 ! ! A79 A(9,33,34) 113.7578 -DE/DX = 0.0 ! ! A80 A(33,34,35) 111.6791 -DE/DX = 0.0 ! ! A81 A(33,34,36) 110.9058 -DE/DX = 0.0 ! ! A82 A(33,34,37) 106.5666 -DE/DX = 0.0 ! ! A83 A(35,34,36) 108.783 -DE/DX = 0.0 ! ! A84 A(35,34,37) 109.6193 -DE/DX = 0.0 ! ! A85 A(36,34,37) 109.2435 -DE/DX = 0.0 ! ! A86 A(3,41,42) 120.9735 -DE/DX = 0.0 ! ! A87 A(3,41,46) 120.2171 -DE/DX = 0.0 ! ! A88 A(42,41,46) 118.8086 -DE/DX = 0.0 ! ! A89 A(41,42,43) 121.2987 -DE/DX = 0.0 ! ! A90 A(41,42,55) 119.7134 -DE/DX = 0.0 ! ! A91 A(43,42,55) 118.9879 -DE/DX = 0.0 ! ! A92 A(42,43,44) 119.3478 -DE/DX = 0.0 ! ! A93 A(42,43,54) 119.4888 -DE/DX = 0.0 ! ! A94 A(44,43,54) 121.1634 -DE/DX = 0.0 ! ! A95 A(43,44,45) 119.7366 -DE/DX = 0.0 ! ! A96 A(43,44,49) 124.6987 -DE/DX = 0.0 ! ! A97 A(45,44,49) 115.5646 -DE/DX = 0.0 ! ! A98 A(44,45,46) 120.1566 -DE/DX = 0.0 ! ! A99 A(44,45,48) 118.428 -DE/DX = 0.0 ! ! A100 A(46,45,48) 121.4154 -DE/DX = 0.0 ! ! A101 A(41,46,45) 120.6516 -DE/DX = 0.0 ! ! A102 A(41,46,47) 119.2675 -DE/DX = 0.0 ! ! A103 A(45,46,47) 120.0808 -DE/DX = 0.0 ! ! A104 A(44,49,50) 118.2494 -DE/DX = 0.0 ! ! A105 A(49,50,51) 111.5954 -DE/DX = 0.0 ! ! A106 A(49,50,52) 111.5958 -DE/DX = 0.0 ! ! A107 A(49,50,53) 105.9308 -DE/DX = 0.0 ! ! A108 A(51,50,52) 109.1153 -DE/DX = 0.0 ! ! A109 A(51,50,53) 109.26 -DE/DX = 0.0 ! ! A110 A(52,50,53) 109.2626 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.337 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -179.8309 -DE/DX = 0.0 ! ! D3 D(57,1,2,3) 60.3478 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 55.6036 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -63.6383 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 174.8509 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 177.0429 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 57.8009 -DE/DX = 0.0 ! ! D9 D(11,1,6,8) -63.7098 -DE/DX = 0.0 ! ! D10 D(57,1,6,5) -64.3343 -DE/DX = 0.0 ! ! D11 D(57,1,6,7) 176.4238 -DE/DX = 0.0 ! ! D12 D(57,1,6,8) 54.9131 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 168.5987 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -77.5571 -DE/DX = 0.0 ! ! D15 D(2,1,11,31) 43.0085 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 47.3903 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 161.2345 -DE/DX = 0.0 ! ! D18 D(6,1,11,31) -78.2 -DE/DX = 0.0 ! ! D19 D(57,1,11,10) -70.7863 -DE/DX = 0.0 ! ! D20 D(57,1,11,12) 43.0579 -DE/DX = 0.0 ! ! D21 D(57,1,11,31) 163.6235 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 59.9683 -DE/DX = 0.0 ! ! D23 D(1,2,3,41) 179.5673 -DE/DX = 0.0 ! ! D24 D(1,2,3,56) -59.3558 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -60.3297 -DE/DX = 0.0 ! ! D26 D(41,3,4,5) 179.9455 -DE/DX = 0.0 ! ! D27 D(56,3,4,5) 58.9224 -DE/DX = 0.0 ! ! D28 D(2,3,41,42) 121.5319 -DE/DX = 0.0 ! ! D29 D(2,3,41,46) -58.8091 -DE/DX = 0.0 ! ! D30 D(4,3,41,42) -117.3348 -DE/DX = 0.0 ! ! D31 D(4,3,41,46) 62.3242 -DE/DX = 0.0 ! ! D32 D(56,3,41,42) 2.1056 -DE/DX = 0.0 ! ! D33 D(56,3,41,46) -178.2354 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 57.9508 -DE/DX = 0.0 ! ! D35 D(3,4,5,39) -62.5694 -DE/DX = 0.0 ! ! D36 D(3,4,5,40) 179.1775 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -54.7452 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 64.7749 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -173.8878 -DE/DX = 0.0 ! ! D40 D(39,5,6,1) 66.6918 -DE/DX = 0.0 ! ! D41 D(39,5,6,7) -173.7882 -DE/DX = 0.0 ! ! D42 D(39,5,6,8) -52.4509 -DE/DX = 0.0 ! ! D43 D(40,5,6,1) -172.8253 -DE/DX = 0.0 ! ! D44 D(40,5,6,7) -53.3053 -DE/DX = 0.0 ! ! D45 D(40,5,6,8) 68.0321 -DE/DX = 0.0 ! ! D46 D(1,6,8,9) 65.8866 -DE/DX = 0.0 ! ! D47 D(5,6,8,9) -175.5305 -DE/DX = 0.0 ! ! D48 D(7,6,8,9) -55.043 -DE/DX = 0.0 ! ! D49 D(6,8,9,10) -51.1852 -DE/DX = 0.0 ! ! D50 D(6,8,9,33) 68.8696 -DE/DX = 0.0 ! ! D51 D(6,8,9,38) -170.6861 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 35.814 -DE/DX = 0.0 ! ! D53 D(8,9,10,14) -78.6057 -DE/DX = 0.0 ! ! D54 D(8,9,10,32) 160.8572 -DE/DX = 0.0 ! ! D55 D(33,9,10,11) -87.9452 -DE/DX = 0.0 ! ! D56 D(33,9,10,14) 157.6351 -DE/DX = 0.0 ! ! D57 D(33,9,10,32) 37.0979 -DE/DX = 0.0 ! ! D58 D(38,9,10,11) 152.4153 -DE/DX = 0.0 ! ! D59 D(38,9,10,14) 37.9956 -DE/DX = 0.0 ! ! D60 D(38,9,10,32) -82.5416 -DE/DX = 0.0 ! ! D61 D(8,9,33,34) 64.4996 -DE/DX = 0.0 ! ! D62 D(10,9,33,34) -170.7972 -DE/DX = 0.0 ! ! D63 D(38,9,33,34) -52.118 -DE/DX = 0.0 ! ! D64 D(9,10,11,1) -34.6643 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -154.5211 -DE/DX = 0.0 ! ! D66 D(9,10,11,31) 89.021 -DE/DX = 0.0 ! ! D67 D(14,10,11,1) 84.3023 -DE/DX = 0.0 ! ! D68 D(14,10,11,12) -35.5545 -DE/DX = 0.0 ! ! D69 D(14,10,11,31) -152.0123 -DE/DX = 0.0 ! ! D70 D(32,10,11,1) -158.5453 -DE/DX = 0.0 ! ! D71 D(32,10,11,12) 81.5979 -DE/DX = 0.0 ! ! D72 D(32,10,11,31) -34.8599 -DE/DX = 0.0 ! ! D73 D(9,10,14,13) 163.1842 -DE/DX = 0.0 ! ! D74 D(11,10,14,13) 39.0556 -DE/DX = 0.0 ! ! D75 D(32,10,14,13) -77.8739 -DE/DX = 0.0 ! ! D76 D(1,11,12,13) -99.8026 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 19.1168 -DE/DX = 0.0 ! ! D78 D(31,11,12,13) 138.8805 -DE/DX = 0.0 ! ! D79 D(11,12,13,14) 4.4472 -DE/DX = 0.0 ! ! D80 D(11,12,13,15) 125.66 -DE/DX = 0.0 ! ! D81 D(11,12,13,30) -112.0577 -DE/DX = 0.0 ! ! D82 D(12,13,14,10) -28.484 -DE/DX = 0.0 ! ! D83 D(15,13,14,10) -151.3884 -DE/DX = 0.0 ! ! D84 D(30,13,14,10) 87.0231 -DE/DX = 0.0 ! ! D85 D(12,13,15,16) -179.3607 -DE/DX = 0.0 ! ! D86 D(12,13,15,20) 1.5197 -DE/DX = 0.0 ! ! D87 D(14,13,15,16) -60.0272 -DE/DX = 0.0 ! ! D88 D(14,13,15,20) 120.8532 -DE/DX = 0.0 ! ! D89 D(30,13,15,16) 60.3525 -DE/DX = 0.0 ! ! D90 D(30,13,15,20) -118.7671 -DE/DX = 0.0 ! ! D91 D(13,15,16,17) -179.8085 -DE/DX = 0.0 ! ! D92 D(13,15,16,29) 0.9218 -DE/DX = 0.0 ! ! D93 D(20,15,16,17) -0.6639 -DE/DX = 0.0 ! ! D94 D(20,15,16,29) -179.9336 -DE/DX = 0.0 ! ! D95 D(13,15,20,19) 179.4899 -DE/DX = 0.0 ! ! D96 D(13,15,20,21) -0.2148 -DE/DX = 0.0 ! ! D97 D(16,15,20,19) 0.3651 -DE/DX = 0.0 ! ! D98 D(16,15,20,21) -179.3397 -DE/DX = 0.0 ! ! D99 D(15,16,17,18) 0.5424 -DE/DX = 0.0 ! ! D100 D(15,16,17,28) -179.5555 -DE/DX = 0.0 ! ! D101 D(29,16,17,18) 179.8139 -DE/DX = 0.0 ! ! D102 D(29,16,17,28) -0.284 -DE/DX = 0.0 ! ! D103 D(16,17,18,19) -0.1144 -DE/DX = 0.0 ! ! D104 D(16,17,18,23) 179.7046 -DE/DX = 0.0 ! ! D105 D(28,17,18,19) 179.9807 -DE/DX = 0.0 ! ! D106 D(28,17,18,23) -0.2003 -DE/DX = 0.0 ! ! D107 D(17,18,19,20) -0.1804 -DE/DX = 0.0 ! ! D108 D(17,18,19,22) 179.6478 -DE/DX = 0.0 ! ! D109 D(23,18,19,20) -179.9817 -DE/DX = 0.0 ! ! D110 D(23,18,19,22) -0.1535 -DE/DX = 0.0 ! ! D111 D(17,18,23,24) -179.7772 -DE/DX = 0.0 ! ! D112 D(19,18,23,24) 0.0313 -DE/DX = 0.0 ! ! D113 D(18,19,20,15) 0.0518 -DE/DX = 0.0 ! ! D114 D(18,19,20,21) 179.7543 -DE/DX = 0.0 ! ! D115 D(22,19,20,15) -179.7794 -DE/DX = 0.0 ! ! D116 D(22,19,20,21) -0.0769 -DE/DX = 0.0 ! ! D117 D(18,23,24,25) 179.9785 -DE/DX = 0.0 ! ! D118 D(18,23,24,26) -61.2068 -DE/DX = 0.0 ! ! D119 D(18,23,24,27) 61.148 -DE/DX = 0.0 ! ! D120 D(9,33,34,35) -62.0809 -DE/DX = 0.0 ! ! D121 D(9,33,34,36) 59.4365 -DE/DX = 0.0 ! ! D122 D(9,33,34,37) 178.2342 -DE/DX = 0.0 ! ! D123 D(3,41,42,43) 179.6718 -DE/DX = 0.0 ! ! D124 D(3,41,42,55) -0.2927 -DE/DX = 0.0 ! ! D125 D(46,41,42,43) 0.0081 -DE/DX = 0.0 ! ! D126 D(46,41,42,55) -179.9564 -DE/DX = 0.0 ! ! D127 D(3,41,46,45) -179.6953 -DE/DX = 0.0 ! ! D128 D(3,41,46,47) 0.4036 -DE/DX = 0.0 ! ! D129 D(42,41,46,45) -0.0289 -DE/DX = 0.0 ! ! D130 D(42,41,46,47) -179.9301 -DE/DX = 0.0 ! ! D131 D(41,42,43,44) -0.002 -DE/DX = 0.0 ! ! D132 D(41,42,43,54) 179.999 -DE/DX = 0.0 ! ! D133 D(55,42,43,44) 179.9628 -DE/DX = 0.0 ! ! D134 D(55,42,43,54) -0.0363 -DE/DX = 0.0 ! ! D135 D(42,43,44,45) 0.0161 -DE/DX = 0.0 ! ! D136 D(42,43,44,49) -179.9958 -DE/DX = 0.0 ! ! D137 D(54,43,44,45) -179.9849 -DE/DX = 0.0 ! ! D138 D(54,43,44,49) 0.0032 -DE/DX = 0.0 ! ! D139 D(43,44,45,46) -0.0369 -DE/DX = 0.0 ! ! D140 D(43,44,45,48) 179.9599 -DE/DX = 0.0 ! ! D141 D(49,44,45,46) 179.974 -DE/DX = 0.0 ! ! D142 D(49,44,45,48) -0.0293 -DE/DX = 0.0 ! ! D143 D(43,44,49,50) 0.0391 -DE/DX = 0.0 ! ! D144 D(45,44,49,50) -179.9724 -DE/DX = 0.0 ! ! D145 D(44,45,46,41) 0.0435 -DE/DX = 0.0 ! ! D146 D(44,45,46,47) 179.9438 -DE/DX = 0.0 ! ! D147 D(48,45,46,41) -179.9532 -DE/DX = 0.0 ! ! D148 D(48,45,46,47) -0.0528 -DE/DX = 0.0 ! ! D149 D(44,49,50,51) -61.2175 -DE/DX = 0.0 ! ! D150 D(44,49,50,52) 61.1584 -DE/DX = 0.0 ! ! D151 D(44,49,50,53) 179.9721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188166 -1.227678 -0.013548 2 8 0 1.095391 -0.711963 -0.354406 3 6 0 1.858650 -0.415994 0.808033 4 8 0 2.056815 -1.578637 1.600183 5 6 0 0.830330 -2.150409 2.048606 6 6 0 -0.028738 -2.491009 0.835326 7 1 0 0.469441 -3.272182 0.246580 8 8 0 -1.314755 -2.931820 1.271547 9 6 0 -2.139932 -3.363542 0.207402 10 6 0 -2.245757 -2.353957 -0.945743 11 6 0 -0.981114 -1.539264 -1.278231 12 8 0 -1.522881 -0.361583 -1.879361 13 6 0 -2.897789 -0.257682 -1.505387 14 8 0 -3.159017 -1.318984 -0.591444 15 6 0 -3.233566 1.070428 -0.869911 16 6 0 -4.545633 1.316290 -0.436614 17 6 0 -4.885213 2.527702 0.147010 18 6 0 -3.914671 3.531064 0.300585 19 6 0 -2.606293 3.300063 -0.135668 20 6 0 -2.276494 2.071134 -0.716937 21 1 0 -1.263491 1.889909 -1.060132 22 1 0 -1.840436 4.060522 -0.033536 23 8 0 -4.349787 4.688378 0.880255 24 6 0 -3.416342 5.741097 1.057962 25 1 0 -3.969236 6.555288 1.530234 26 1 0 -2.586624 5.439905 1.711374 27 1 0 -3.010061 6.087716 0.098394 28 1 0 -5.895130 2.725985 0.492220 29 1 0 -5.303501 0.545024 -0.548130 30 1 0 -3.498195 -0.418454 -2.416967 31 1 0 -0.332711 -2.032843 -2.008181 32 1 0 -2.597928 -2.892120 -1.837118 33 8 0 -1.680057 -4.558457 -0.375204 34 6 0 -1.715255 -5.675699 0.504702 35 1 0 -1.064404 -5.527194 1.373805 36 1 0 -2.739898 -5.865263 0.857730 37 1 0 -1.367817 -6.536399 -0.070811 38 1 0 -3.128405 -3.503720 0.665079 39 1 0 0.283732 -1.449246 2.700060 40 1 0 1.087213 -3.038976 2.631093 41 6 0 3.200830 0.112220 0.386120 42 6 0 3.632654 1.373316 0.787032 43 6 0 4.883183 1.868862 0.403986 44 6 0 5.716113 1.081806 -0.397556 45 6 0 5.288180 -0.192264 -0.807130 46 6 0 4.045910 -0.667958 -0.417974 47 1 0 3.716235 -1.651852 -0.735787 48 1 0 5.951424 -0.784863 -1.429500 49 8 0 6.954219 1.455733 -0.833775 50 6 0 7.443052 2.731441 -0.453124 51 1 0 6.800386 3.539009 -0.828397 52 1 0 7.532945 2.820846 0.637721 53 1 0 8.433004 2.819863 -0.904485 54 1 0 5.189884 2.854990 0.732953 55 1 0 2.989826 1.990130 1.410983 56 1 0 1.307184 0.330194 1.408735 57 1 0 -0.746511 -0.487389 0.580091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1468371 0.0867669 0.0595453 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17733 -19.17694 -19.16461 -19.16365 -19.16225 Alpha occ. eigenvalues -- -19.15564 -19.15506 -19.15485 -10.29360 -10.28733 Alpha occ. eigenvalues -- -10.28537 -10.24790 -10.24621 -10.24546 -10.24504 Alpha occ. eigenvalues -- -10.24112 -10.24090 -10.23848 -10.23643 -10.23561 Alpha occ. eigenvalues -- -10.23413 -10.19148 -10.18863 -10.18635 -10.18618 Alpha occ. eigenvalues -- -10.18616 -10.18555 -10.18501 -10.18492 -10.18262 Alpha occ. eigenvalues -- -10.18139 -1.09630 -1.07874 -1.07236 -1.06319 Alpha occ. eigenvalues -- -1.06270 -1.01780 -1.00735 -0.99637 -0.85228 Alpha occ. eigenvalues -- -0.85105 -0.80900 -0.79511 -0.75955 -0.75604 Alpha occ. eigenvalues -- -0.74430 -0.74371 -0.71982 -0.70598 -0.70268 Alpha occ. eigenvalues -- -0.67821 -0.66360 -0.64540 -0.62849 -0.61539 Alpha occ. eigenvalues -- -0.60887 -0.60322 -0.57771 -0.57556 -0.57296 Alpha occ. eigenvalues -- -0.53809 -0.53481 -0.53253 -0.52285 -0.51456 Alpha occ. eigenvalues -- -0.51058 -0.50196 -0.49182 -0.48634 -0.47732 Alpha occ. eigenvalues -- -0.47300 -0.47035 -0.46785 -0.46749 -0.46123 Alpha occ. eigenvalues -- -0.45268 -0.44676 -0.44364 -0.43262 -0.43153 Alpha occ. eigenvalues -- -0.42952 -0.42087 -0.41983 -0.41728 -0.40888 Alpha occ. eigenvalues -- -0.40624 -0.40245 -0.39164 -0.38389 -0.37410 Alpha occ. eigenvalues -- -0.37349 -0.37007 -0.36570 -0.35805 -0.35593 Alpha occ. eigenvalues -- -0.35277 -0.34171 -0.33696 -0.32814 -0.32413 Alpha occ. eigenvalues -- -0.32193 -0.31664 -0.31572 -0.30870 -0.29048 Alpha occ. eigenvalues -- -0.28294 -0.27646 -0.26934 -0.26444 -0.24915 Alpha occ. eigenvalues -- -0.24746 -0.24629 -0.21716 -0.21599 Alpha virt. eigenvalues -- 0.00141 0.00284 0.00791 0.00911 0.07968 Alpha virt. eigenvalues -- 0.08642 0.09469 0.09712 0.10228 0.10572 Alpha virt. eigenvalues -- 0.10854 0.10997 0.11627 0.12537 0.12900 Alpha virt. eigenvalues -- 0.13476 0.13582 0.13808 0.14107 0.14449 Alpha virt. eigenvalues -- 0.15110 0.15305 0.15530 0.15566 0.15843 Alpha virt. eigenvalues -- 0.16229 0.16699 0.16753 0.17061 0.17329 Alpha virt. eigenvalues -- 0.17589 0.18024 0.18286 0.18496 0.18611 Alpha virt. eigenvalues -- 0.19241 0.19434 0.19992 0.21236 0.21661 Alpha virt. eigenvalues -- 0.22658 0.22928 0.24325 0.25021 0.25478 Alpha virt. eigenvalues -- 0.25853 0.25956 0.26960 0.27094 0.27613 Alpha virt. eigenvalues -- 0.28658 0.30309 0.30898 0.31837 0.32021 Alpha virt. eigenvalues -- 0.33039 0.33669 0.34877 0.35773 0.36672 Alpha virt. eigenvalues -- 0.37077 0.37749 0.38507 0.47625 0.48054 Alpha virt. eigenvalues -- 0.49623 0.50704 0.50965 0.51425 0.51887 Alpha virt. eigenvalues -- 0.52193 0.52335 0.53014 0.53163 0.53500 Alpha virt. eigenvalues -- 0.53830 0.54254 0.54307 0.54949 0.55247 Alpha virt. eigenvalues -- 0.55764 0.55823 0.56013 0.56278 0.56495 Alpha virt. eigenvalues -- 0.57686 0.58148 0.58521 0.59343 0.59403 Alpha virt. eigenvalues -- 0.59950 0.60362 0.60594 0.60691 0.61397 Alpha virt. eigenvalues -- 0.62000 0.62084 0.62674 0.63732 0.63987 Alpha virt. eigenvalues -- 0.64107 0.64927 0.65473 0.66156 0.66741 Alpha virt. eigenvalues -- 0.67115 0.67988 0.68609 0.68818 0.70585 Alpha virt. eigenvalues -- 0.70836 0.71278 0.72477 0.73039 0.74252 Alpha virt. eigenvalues -- 0.74343 0.75019 0.76655 0.78336 0.78973 Alpha virt. eigenvalues -- 0.79745 0.80810 0.82180 0.82561 0.82829 Alpha virt. eigenvalues -- 0.83068 0.84319 0.84452 0.84484 0.84588 Alpha virt. eigenvalues -- 0.84765 0.85055 0.85197 0.85619 0.85829 Alpha virt. eigenvalues -- 0.86198 0.86691 0.87419 0.87713 0.88091 Alpha virt. eigenvalues -- 0.88524 0.89071 0.89735 0.90430 0.90921 Alpha virt. eigenvalues -- 0.91963 0.92477 0.93206 0.93243 0.93626 Alpha virt. eigenvalues -- 0.93910 0.95005 0.95306 0.95518 0.96339 Alpha virt. eigenvalues -- 0.97675 0.98956 0.99886 1.00358 1.01234 Alpha virt. eigenvalues -- 1.01934 1.02234 1.02891 1.03454 1.04594 Alpha virt. eigenvalues -- 1.05119 1.05852 1.06106 1.06954 1.08499 Alpha virt. eigenvalues -- 1.09349 1.10958 1.12594 1.14112 1.14718 Alpha virt. eigenvalues -- 1.15707 1.16251 1.16774 1.17681 1.18463 Alpha virt. eigenvalues -- 1.19142 1.19989 1.20733 1.21885 1.23639 Alpha virt. eigenvalues -- 1.23841 1.24271 1.25973 1.26369 1.27208 Alpha virt. eigenvalues -- 1.29390 1.29515 1.30137 1.30459 1.31028 Alpha virt. eigenvalues -- 1.32398 1.36111 1.36800 1.37508 1.37588 Alpha virt. eigenvalues -- 1.40168 1.40667 1.41121 1.42820 1.43151 Alpha virt. eigenvalues -- 1.44392 1.45193 1.45620 1.45877 1.46281 Alpha virt. eigenvalues -- 1.47176 1.47846 1.49954 1.51013 1.51334 Alpha virt. eigenvalues -- 1.51582 1.52156 1.52722 1.53199 1.53955 Alpha virt. eigenvalues -- 1.55709 1.57156 1.58021 1.59898 1.61655 Alpha virt. eigenvalues -- 1.62479 1.65262 1.67095 1.67971 1.68337 Alpha virt. eigenvalues -- 1.69479 1.70330 1.71415 1.71948 1.74278 Alpha virt. eigenvalues -- 1.75360 1.75978 1.77740 1.79118 1.80522 Alpha virt. eigenvalues -- 1.81588 1.82249 1.82825 1.83817 1.84039 Alpha virt. eigenvalues -- 1.84631 1.84710 1.86138 1.86818 1.87864 Alpha virt. eigenvalues -- 1.88732 1.89379 1.89893 1.90950 1.91633 Alpha virt. eigenvalues -- 1.93765 1.94568 1.94607 1.95510 1.96206 Alpha virt. eigenvalues -- 1.96297 1.96950 1.97930 1.98299 1.98576 Alpha virt. eigenvalues -- 1.99121 1.99624 2.01887 2.02088 2.03100 Alpha virt. eigenvalues -- 2.04087 2.04906 2.05314 2.06107 2.06759 Alpha virt. eigenvalues -- 2.07584 2.08134 2.08660 2.09134 2.09839 Alpha virt. eigenvalues -- 2.10108 2.10480 2.11059 2.11453 2.12310 Alpha virt. eigenvalues -- 2.12889 2.13555 2.14318 2.14645 2.14915 Alpha virt. eigenvalues -- 2.15025 2.15825 2.17543 2.18019 2.20154 Alpha virt. eigenvalues -- 2.21098 2.23351 2.24213 2.24815 2.25047 Alpha virt. eigenvalues -- 2.25305 2.26381 2.26659 2.28086 2.29874 Alpha virt. eigenvalues -- 2.31301 2.31574 2.32284 2.33167 2.34178 Alpha virt. eigenvalues -- 2.35706 2.35844 2.36176 2.36879 2.38365 Alpha virt. eigenvalues -- 2.39153 2.41840 2.42596 2.45430 2.47114 Alpha virt. eigenvalues -- 2.48878 2.49765 2.52287 2.52840 2.54280 Alpha virt. eigenvalues -- 2.54609 2.55665 2.57296 2.58339 2.59900 Alpha virt. eigenvalues -- 2.62842 2.63220 2.64280 2.64534 2.66249 Alpha virt. eigenvalues -- 2.66686 2.67064 2.67392 2.67897 2.69837 Alpha virt. eigenvalues -- 2.71221 2.72641 2.73719 2.74809 2.75619 Alpha virt. eigenvalues -- 2.77524 2.78196 2.79281 2.80986 2.81698 Alpha virt. eigenvalues -- 2.83936 2.85175 2.86412 2.87441 2.88896 Alpha virt. eigenvalues -- 2.90201 2.93722 2.96375 2.97355 2.99036 Alpha virt. eigenvalues -- 2.99441 3.00805 3.02563 3.04583 3.04729 Alpha virt. eigenvalues -- 3.07622 3.12341 3.16303 3.20310 3.22345 Alpha virt. eigenvalues -- 3.43332 3.43510 3.86804 3.94460 4.04186 Alpha virt. eigenvalues -- 4.05216 4.05416 4.11315 4.11520 4.11894 Alpha virt. eigenvalues -- 4.12157 4.14003 4.16848 4.21512 4.22973 Alpha virt. eigenvalues -- 4.24670 4.25459 4.29196 4.30966 4.32263 Alpha virt. eigenvalues -- 4.34873 4.37252 4.37692 4.44311 4.46290 Alpha virt. eigenvalues -- 4.50668 4.55969 4.58097 4.62436 4.75418 Alpha virt. eigenvalues -- 4.77418 4.77939 4.80369 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.134009 2 O -0.507375 3 C 0.277582 4 O -0.479943 5 C -0.060531 6 C 0.101932 7 H 0.149264 8 O -0.497096 9 C 0.337371 10 C 0.086753 11 C 0.098144 12 O -0.520438 13 C 0.322019 14 O -0.514863 15 C 0.093776 16 C -0.162583 17 C -0.178195 18 C 0.381162 19 C -0.202007 20 C -0.186026 21 H 0.161171 22 H 0.131103 23 O -0.507226 24 C -0.214480 25 H 0.169362 26 H 0.151315 27 H 0.152710 28 H 0.138451 29 H 0.136855 30 H 0.130753 31 H 0.159135 32 H 0.150665 33 O -0.481444 34 C -0.206611 35 H 0.156001 36 H 0.139274 37 H 0.163445 38 H 0.146306 39 H 0.137840 40 H 0.158917 41 C 0.148969 42 C -0.194066 43 C -0.199233 44 C 0.379670 45 C -0.176624 46 C -0.149816 47 H 0.143122 48 H 0.139121 49 O -0.505465 50 C -0.214861 51 H 0.152068 52 H 0.152167 53 H 0.170023 54 H 0.130094 55 H 0.128354 56 H 0.109249 57 H 0.140730 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274739 2 O -0.507375 3 C 0.386832 4 O -0.479943 5 C 0.236226 6 C 0.251196 8 O -0.497096 9 C 0.483677 10 C 0.237418 11 C 0.257279 12 O -0.520438 13 C 0.452772 14 O -0.514863 15 C 0.093776 16 C -0.025728 17 C -0.039744 18 C 0.381162 19 C -0.070903 20 C -0.024856 23 O -0.507226 24 C 0.258908 33 O -0.481444 34 C 0.252110 41 C 0.148969 42 C -0.065712 43 C -0.069139 44 C 0.379670 45 C -0.037503 46 C -0.006694 49 O -0.505465 50 C 0.259398 Electronic spatial extent (au): = 17614.1649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5113 Y= 1.2031 Z= 1.2308 Tot= 1.7954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -173.4690 YY= -144.6801 ZZ= -182.3296 XY= 17.1237 XZ= 1.5302 YZ= 4.4266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6427 YY= 22.1461 ZZ= -15.5034 XY= 17.1237 XZ= 1.5302 YZ= 4.4266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.7019 YYY= 9.3568 ZZZ= 4.8228 XYY= 12.6817 XXY= 58.8059 XXZ= -11.0876 XZZ= -7.1631 YZZ= -13.1592 YYZ= 37.7363 XYZ= 4.7766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12987.0543 YYYY= -6668.4674 ZZZZ= -1164.3783 XXXY= 924.7585 XXXZ= 4.5590 YYYX= 112.7675 YYYZ= 26.7602 ZZZX= -12.4177 ZZZY= 21.6877 XXYY= -3260.8457 XXZZ= -2577.9352 YYZZ= -1498.1626 XXYZ= 53.4980 YYXZ= -104.0667 ZZXY= 12.3282 N-N= 3.130263840019D+03 E-N=-9.745437190009D+03 KE= 1.480468704450D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C23H26O8\ZDANOVSKAIA\12-Jan- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Manno di Stereo2 C23H26O8\\0,1\C,0.0236417915,-0.0045700768,0.023326663\O,0.0085080584 ,-0.0015458784,1.4479061256\C,1.3273779953,0.0181096536,1.9785851268\O ,2.0338546944,1.1744909786,1.5517561682\C,2.1605580851,1.2455005696,0. 133597092\C,0.767999244,1.2308607347,-0.4881930596\H,0.2281385089,2.13 86154636,-0.1889171179\O,0.8822898632,1.1580650586,-1.909488314\C,-0.3 663059429,1.2414698388,-2.5680919848\C,-1.4187777523,0.2595363733,-2.0 311436344\C,-1.4024170318,-0.0215193538,-0.5164371523\O,-1.9937317574, -1.3199738095,-0.4379323174\C,-1.9089291527,-1.9312632605,-1.726404092 2\O,-1.171108009,-1.0408785255,-2.5587069551\C,-1.2395003865,-3.284410 351,-1.6902159229\C,-1.0707836158,-4.003247234,-2.8837492248\C,-0.4632 905251,-5.2500020239,-2.8817112983\C,-0.0183060478,-5.8136677586,-1.67 48385233\C,-0.1893175621,-5.1100054216,-0.4785335083\C,-0.7981717873,- 3.8506863592,-0.496330567\H,-0.9360781953,-3.303712651,0.4302777907\H, 0.1404132446,-5.5259094535,0.4667533693\O,0.5603321282,-7.0462606529,- 1.7778541988\C,1.0255275028,-7.6694712537,-0.5919705038\H,1.4435368057 ,-8.6290789628,-0.9019084445\H,1.8082907886,-7.0744895613,-0.102712093 9\H,0.2084509799,-7.8433805708,0.1208556224\H,-0.3212171291,-5.8116083 414,-3.7997707282\H,-1.4089589447,-3.5743790101,-3.8236226833\H,-2.937 0551646,-2.0134632288,-2.1182100504\H,-2.0219045089,0.6754583801,0.055 6916406\H,-2.4095913112,0.6204972109,-2.3412867929\O,-0.9460389454,2.5 181971607,-2.4557840794\C,-0.1989962157,3.5452392885,-3.0967312521\H,0 .7972553918,3.6575340222,-2.6541529719\H,-0.0878430689,3.3374927028,-4 .1714142155\H,-0.7648976764,4.4700514069,-2.9655428359\H,-0.1411776817 ,1.0021796268,-3.6160686521\H,2.7439812112,0.3940287411,-0.2529304282\ H,2.700316853,2.1688092889,-0.0922183083\C,1.2467962668,0.0311332867,3 .4791870072\C,1.8429658488,-0.9725409767,4.2373335721\C,1.7779864576,- 0.9634996314,5.634404894\C,1.100743659,0.0743903069,6.2823447811\C,0.4 957749631,1.0914988153,5.524956822\C,0.5702499717,1.0672056527,4.14118 50247\H,0.1017513172,1.8529529002,3.5573619699\H,-0.0249229781,1.88642 9961,6.0497122309\O,0.9702832209,0.1911330425,7.6359936046\C,1.5600366 061,-0.8047527794,8.4555580561\H,1.1335705009,-1.7969260344,8.25622772 86\H,2.6489372115,-0.8474243923,8.3195710148\H,1.3366381543,-0.5169161 629,9.4845351927\H,2.2527224784,-1.7598931086,6.1957570821\H,2.3717030 539,-1.7822193132,3.7394778984\H,1.8644912241,-0.877206223,1.61571638\ H,0.5518954338,-0.8970482162,-0.3462863738\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-1493.820349\RMSD=8.692e-09\RMSF=4.367e-06\Dipole=0.556842 1,-0.3600525,0.2434251\Quadrupole=-9.4630783,4.5305683,4.9325099,-6.43 73637,6.2522919,-15.5127445\PG=C01 [X(C23H26O8)]\\@ The archive entry for this job was punched. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 6 hours 57 minutes 49.4 seconds. Elapsed time: 0 days 0 hours 34 minutes 55.2 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 12 23:07:23 2021. 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-13362/556756/Gau-29886.chk" ------------------------- Manno di Stereo2 C23H26O8 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0236417915,-0.0045700768,0.023326663 O,0,0.0085080584,-0.0015458784,1.4479061256 C,0,1.3273779953,0.0181096536,1.9785851268 O,0,2.0338546944,1.1744909786,1.5517561682 C,0,2.1605580851,1.2455005696,0.133597092 C,0,0.767999244,1.2308607347,-0.4881930596 H,0,0.2281385089,2.1386154636,-0.1889171179 O,0,0.8822898632,1.1580650586,-1.909488314 C,0,-0.3663059429,1.2414698388,-2.5680919848 C,0,-1.4187777523,0.2595363733,-2.0311436344 C,0,-1.4024170318,-0.0215193538,-0.5164371523 O,0,-1.9937317574,-1.3199738095,-0.4379323174 C,0,-1.9089291527,-1.9312632605,-1.7264040922 O,0,-1.171108009,-1.0408785255,-2.5587069551 C,0,-1.2395003865,-3.284410351,-1.6902159229 C,0,-1.0707836158,-4.003247234,-2.8837492248 C,0,-0.4632905251,-5.2500020239,-2.8817112983 C,0,-0.0183060478,-5.8136677586,-1.6748385233 C,0,-0.1893175621,-5.1100054216,-0.4785335083 C,0,-0.7981717873,-3.8506863592,-0.496330567 H,0,-0.9360781953,-3.303712651,0.4302777907 H,0,0.1404132446,-5.5259094535,0.4667533693 O,0,0.5603321282,-7.0462606529,-1.7778541988 C,0,1.0255275028,-7.6694712537,-0.5919705038 H,0,1.4435368057,-8.6290789628,-0.9019084445 H,0,1.8082907886,-7.0744895613,-0.1027120939 H,0,0.2084509799,-7.8433805708,0.1208556224 H,0,-0.3212171291,-5.8116083414,-3.7997707282 H,0,-1.4089589447,-3.5743790101,-3.8236226833 H,0,-2.9370551646,-2.0134632288,-2.1182100504 H,0,-2.0219045089,0.6754583801,0.0556916406 H,0,-2.4095913112,0.6204972109,-2.3412867929 O,0,-0.9460389454,2.5181971607,-2.4557840794 C,0,-0.1989962157,3.5452392885,-3.0967312521 H,0,0.7972553918,3.6575340222,-2.6541529719 H,0,-0.0878430689,3.3374927028,-4.1714142155 H,0,-0.7648976764,4.4700514069,-2.9655428359 H,0,-0.1411776817,1.0021796268,-3.6160686521 H,0,2.7439812112,0.3940287411,-0.2529304282 H,0,2.700316853,2.1688092889,-0.0922183083 C,0,1.2467962668,0.0311332867,3.4791870072 C,0,1.8429658488,-0.9725409767,4.2373335721 C,0,1.7779864576,-0.9634996314,5.634404894 C,0,1.100743659,0.0743903069,6.2823447811 C,0,0.4957749631,1.0914988153,5.524956822 C,0,0.5702499717,1.0672056527,4.1411850247 H,0,0.1017513172,1.8529529002,3.5573619699 H,0,-0.0249229781,1.886429961,6.0497122309 O,0,0.9702832209,0.1911330425,7.6359936046 C,0,1.5600366061,-0.8047527794,8.4555580561 H,0,1.1335705009,-1.7969260344,8.2562277286 H,0,2.6489372115,-0.8474243923,8.3195710148 H,0,1.3366381543,-0.5169161629,9.4845351927 H,0,2.2527224784,-1.7598931086,6.1957570821 H,0,2.3717030539,-1.7822193132,3.7394778984 H,0,1.8644912241,-0.877206223,1.61571638 H,0,0.5518954338,-0.8970482162,-0.3462863738 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4247 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5304 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5249 calculate D2E/DX2 analytically ! ! R4 R(1,57) 1.101 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4218 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4207 calculate D2E/DX2 analytically ! ! R7 R(3,41) 1.5028 calculate D2E/DX2 analytically ! ! R8 R(3,56) 1.1053 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4256 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5251 calculate D2E/DX2 analytically ! ! R11 R(5,39) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(5,40) 1.0931 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.4277 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4141 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.5363 calculate D2E/DX2 analytically ! ! R17 R(9,33) 1.4067 calculate D2E/DX2 analytically ! ! R18 R(9,38) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.5406 calculate D2E/DX2 analytically ! ! R20 R(10,14) 1.425 calculate D2E/DX2 analytically ! ! R21 R(10,32) 1.0992 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.4289 calculate D2E/DX2 analytically ! ! R23 R(11,31) 1.094 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.4286 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.4247 calculate D2E/DX2 analytically ! ! R26 R(13,15) 1.5101 calculate D2E/DX2 analytically ! ! R27 R(13,30) 1.1033 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.4035 calculate D2E/DX2 analytically ! ! R29 R(15,20) 1.3931 calculate D2E/DX2 analytically ! ! R30 R(16,17) 1.3869 calculate D2E/DX2 analytically ! ! R31 R(16,29) 1.087 calculate D2E/DX2 analytically ! ! R32 R(17,18) 1.4044 calculate D2E/DX2 analytically ! ! R33 R(17,28) 1.0856 calculate D2E/DX2 analytically ! ! R34 R(18,19) 1.3984 calculate D2E/DX2 analytically ! ! R35 R(18,23) 1.3655 calculate D2E/DX2 analytically ! ! R36 R(19,20) 1.3989 calculate D2E/DX2 analytically ! ! R37 R(19,22) 1.0841 calculate D2E/DX2 analytically ! ! R38 R(20,21) 1.0848 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4181 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.0916 calculate D2E/DX2 analytically ! ! R41 R(24,26) 1.0982 calculate D2E/DX2 analytically ! ! R42 R(24,27) 1.0982 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.4226 calculate D2E/DX2 analytically ! ! R44 R(34,35) 1.0959 calculate D2E/DX2 analytically ! ! R45 R(34,36) 1.1002 calculate D2E/DX2 analytically ! ! R46 R(34,37) 1.0921 calculate D2E/DX2 analytically ! ! R47 R(41,42) 1.392 calculate D2E/DX2 analytically ! ! R48 R(41,46) 1.4034 calculate D2E/DX2 analytically ! ! R49 R(42,43) 1.3986 calculate D2E/DX2 analytically ! ! R50 R(42,55) 1.0877 calculate D2E/DX2 analytically ! ! R51 R(43,44) 1.3985 calculate D2E/DX2 analytically ! ! R52 R(43,54) 1.0839 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.405 calculate D2E/DX2 analytically ! ! R54 R(44,49) 1.3649 calculate D2E/DX2 analytically ! ! R55 R(45,46) 1.386 calculate D2E/DX2 analytically ! ! R56 R(45,48) 1.0855 calculate D2E/DX2 analytically ! ! R57 R(46,47) 1.0852 calculate D2E/DX2 analytically ! ! R58 R(49,50) 1.4182 calculate D2E/DX2 analytically ! ! R59 R(50,51) 1.0982 calculate D2E/DX2 analytically ! ! R60 R(50,52) 1.0982 calculate D2E/DX2 analytically ! ! R61 R(50,53) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.7356 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.1231 calculate D2E/DX2 analytically ! ! A3 A(2,1,57) 110.0297 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 110.2141 calculate D2E/DX2 analytically ! ! A5 A(6,1,57) 107.9876 calculate D2E/DX2 analytically ! ! A6 A(11,1,57) 108.715 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3095 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.124 calculate D2E/DX2 analytically ! ! A9 A(2,3,41) 108.8494 calculate D2E/DX2 analytically ! ! A10 A(2,3,56) 108.4833 calculate D2E/DX2 analytically ! ! A11 A(4,3,41) 108.6383 calculate D2E/DX2 analytically ! ! A12 A(4,3,56) 108.6037 calculate D2E/DX2 analytically ! ! A13 A(41,3,56) 111.1543 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 112.557 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 108.9015 calculate D2E/DX2 analytically ! ! A16 A(4,5,39) 110.9428 calculate D2E/DX2 analytically ! ! A17 A(4,5,40) 106.9462 calculate D2E/DX2 analytically ! ! A18 A(6,5,39) 109.4467 calculate D2E/DX2 analytically ! ! A19 A(6,5,40) 112.009 calculate D2E/DX2 analytically ! ! A20 A(39,5,40) 108.5853 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 108.3964 calculate D2E/DX2 analytically ! ! A22 A(1,6,7) 109.7084 calculate D2E/DX2 analytically ! ! A23 A(1,6,8) 109.3 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 109.266 calculate D2E/DX2 analytically ! ! A25 A(5,6,8) 109.4662 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 110.6666 calculate D2E/DX2 analytically ! ! A27 A(6,8,9) 112.9512 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 113.8542 calculate D2E/DX2 analytically ! ! A29 A(8,9,33) 112.3485 calculate D2E/DX2 analytically ! ! A30 A(8,9,38) 104.5111 calculate D2E/DX2 analytically ! ! A31 A(10,9,33) 105.6565 calculate D2E/DX2 analytically ! ! A32 A(10,9,38) 109.5527 calculate D2E/DX2 analytically ! ! A33 A(33,9,38) 111.0029 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 116.933 calculate D2E/DX2 analytically ! ! A35 A(9,10,14) 109.5606 calculate D2E/DX2 analytically ! ! A36 A(9,10,32) 108.0003 calculate D2E/DX2 analytically ! ! A37 A(11,10,14) 101.2831 calculate D2E/DX2 analytically ! ! A38 A(11,10,32) 110.2971 calculate D2E/DX2 analytically ! ! A39 A(14,10,32) 110.6022 calculate D2E/DX2 analytically ! ! A40 A(1,11,10) 110.8494 calculate D2E/DX2 analytically ! ! A41 A(1,11,12) 112.1885 calculate D2E/DX2 analytically ! ! A42 A(1,11,31) 109.716 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 102.4385 calculate D2E/DX2 analytically ! ! A44 A(10,11,31) 113.0741 calculate D2E/DX2 analytically ! ! A45 A(12,11,31) 108.4126 calculate D2E/DX2 analytically ! ! A46 A(11,12,13) 108.3428 calculate D2E/DX2 analytically ! ! A47 A(12,13,14) 106.8698 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 112.8367 calculate D2E/DX2 analytically ! ! A49 A(12,13,30) 107.2678 calculate D2E/DX2 analytically ! ! A50 A(14,13,15) 110.1462 calculate D2E/DX2 analytically ! ! A51 A(14,13,30) 108.7645 calculate D2E/DX2 analytically ! ! A52 A(15,13,30) 110.7834 calculate D2E/DX2 analytically ! ! A53 A(10,14,13) 105.3086 calculate D2E/DX2 analytically ! ! A54 A(13,15,16) 119.4629 calculate D2E/DX2 analytically ! ! A55 A(13,15,20) 121.6814 calculate D2E/DX2 analytically ! ! A56 A(16,15,20) 118.85 calculate D2E/DX2 analytically ! ! A57 A(15,16,17) 120.7867 calculate D2E/DX2 analytically ! ! A58 A(15,16,29) 119.7236 calculate D2E/DX2 analytically ! ! A59 A(17,16,29) 119.4857 calculate D2E/DX2 analytically ! ! A60 A(16,17,18) 120.0572 calculate D2E/DX2 analytically ! ! A61 A(16,17,28) 121.4101 calculate D2E/DX2 analytically ! ! A62 A(18,17,28) 118.5327 calculate D2E/DX2 analytically ! ! A63 A(17,18,19) 119.6341 calculate D2E/DX2 analytically ! ! A64 A(17,18,23) 115.5768 calculate D2E/DX2 analytically ! ! A65 A(19,18,23) 124.7888 calculate D2E/DX2 analytically ! ! A66 A(18,19,20) 119.6913 calculate D2E/DX2 analytically ! ! A67 A(18,19,22) 121.0444 calculate D2E/DX2 analytically ! ! A68 A(20,19,22) 119.2641 calculate D2E/DX2 analytically ! ! A69 A(15,20,19) 120.9777 calculate D2E/DX2 analytically ! ! A70 A(15,20,21) 119.1295 calculate D2E/DX2 analytically ! ! A71 A(19,20,21) 119.8922 calculate D2E/DX2 analytically ! ! A72 A(18,23,24) 118.2023 calculate D2E/DX2 analytically ! ! A73 A(23,24,25) 105.9321 calculate D2E/DX2 analytically ! ! A74 A(23,24,26) 111.6084 calculate D2E/DX2 analytically ! ! A75 A(23,24,27) 111.6122 calculate D2E/DX2 analytically ! ! A76 A(25,24,26) 109.257 calculate D2E/DX2 analytically ! ! A77 A(25,24,27) 109.2684 calculate D2E/DX2 analytically ! ! A78 A(26,24,27) 109.0828 calculate D2E/DX2 analytically ! ! A79 A(9,33,34) 113.7578 calculate D2E/DX2 analytically ! ! A80 A(33,34,35) 111.6791 calculate D2E/DX2 analytically ! ! A81 A(33,34,36) 110.9058 calculate D2E/DX2 analytically ! ! A82 A(33,34,37) 106.5666 calculate D2E/DX2 analytically ! ! A83 A(35,34,36) 108.783 calculate D2E/DX2 analytically ! ! A84 A(35,34,37) 109.6193 calculate D2E/DX2 analytically ! ! A85 A(36,34,37) 109.2435 calculate D2E/DX2 analytically ! ! A86 A(3,41,42) 120.9735 calculate D2E/DX2 analytically ! ! A87 A(3,41,46) 120.2171 calculate D2E/DX2 analytically ! ! A88 A(42,41,46) 118.8086 calculate D2E/DX2 analytically ! ! A89 A(41,42,43) 121.2987 calculate D2E/DX2 analytically ! ! A90 A(41,42,55) 119.7134 calculate D2E/DX2 analytically ! ! A91 A(43,42,55) 118.9879 calculate D2E/DX2 analytically ! ! A92 A(42,43,44) 119.3478 calculate D2E/DX2 analytically ! ! A93 A(42,43,54) 119.4888 calculate D2E/DX2 analytically ! ! A94 A(44,43,54) 121.1634 calculate D2E/DX2 analytically ! ! A95 A(43,44,45) 119.7366 calculate D2E/DX2 analytically ! ! A96 A(43,44,49) 124.6987 calculate D2E/DX2 analytically ! ! A97 A(45,44,49) 115.5646 calculate D2E/DX2 analytically ! ! A98 A(44,45,46) 120.1566 calculate D2E/DX2 analytically ! ! A99 A(44,45,48) 118.428 calculate D2E/DX2 analytically ! ! A100 A(46,45,48) 121.4154 calculate D2E/DX2 analytically ! ! A101 A(41,46,45) 120.6516 calculate D2E/DX2 analytically ! ! A102 A(41,46,47) 119.2675 calculate D2E/DX2 analytically ! ! A103 A(45,46,47) 120.0808 calculate D2E/DX2 analytically ! ! A104 A(44,49,50) 118.2494 calculate D2E/DX2 analytically ! ! A105 A(49,50,51) 111.5954 calculate D2E/DX2 analytically ! ! A106 A(49,50,52) 111.5958 calculate D2E/DX2 analytically ! ! A107 A(49,50,53) 105.9308 calculate D2E/DX2 analytically ! ! A108 A(51,50,52) 109.1153 calculate D2E/DX2 analytically ! ! A109 A(51,50,53) 109.26 calculate D2E/DX2 analytically ! ! A110 A(52,50,53) 109.2626 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.337 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) -179.8309 calculate D2E/DX2 analytically ! ! D3 D(57,1,2,3) 60.3478 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) 55.6036 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -63.6383 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 174.8509 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 177.0429 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,7) 57.8009 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,8) -63.7098 calculate D2E/DX2 analytically ! ! D10 D(57,1,6,5) -64.3343 calculate D2E/DX2 analytically ! ! D11 D(57,1,6,7) 176.4238 calculate D2E/DX2 analytically ! ! D12 D(57,1,6,8) 54.9131 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,10) 168.5987 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -77.5571 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,31) 43.0085 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,10) 47.3903 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 161.2345 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,31) -78.2 calculate D2E/DX2 analytically ! ! D19 D(57,1,11,10) -70.7863 calculate D2E/DX2 analytically ! ! D20 D(57,1,11,12) 43.0579 calculate D2E/DX2 analytically ! ! D21 D(57,1,11,31) 163.6235 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 59.9683 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,41) 179.5673 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,56) -59.3558 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -60.3297 calculate D2E/DX2 analytically ! ! D26 D(41,3,4,5) 179.9455 calculate D2E/DX2 analytically ! ! D27 D(56,3,4,5) 58.9224 calculate D2E/DX2 analytically ! ! D28 D(2,3,41,42) 121.5319 calculate D2E/DX2 analytically ! ! D29 D(2,3,41,46) -58.8091 calculate D2E/DX2 analytically ! ! D30 D(4,3,41,42) -117.3348 calculate D2E/DX2 analytically ! ! D31 D(4,3,41,46) 62.3242 calculate D2E/DX2 analytically ! ! D32 D(56,3,41,42) 2.1056 calculate D2E/DX2 analytically ! ! D33 D(56,3,41,46) -178.2354 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 57.9508 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,39) -62.5694 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,40) 179.1775 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -54.7452 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 64.7749 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,8) -173.8878 calculate D2E/DX2 analytically ! ! D40 D(39,5,6,1) 66.6918 calculate D2E/DX2 analytically ! ! D41 D(39,5,6,7) -173.7882 calculate D2E/DX2 analytically ! ! D42 D(39,5,6,8) -52.4509 calculate D2E/DX2 analytically ! ! D43 D(40,5,6,1) -172.8253 calculate D2E/DX2 analytically ! ! D44 D(40,5,6,7) -53.3053 calculate D2E/DX2 analytically ! ! D45 D(40,5,6,8) 68.0321 calculate D2E/DX2 analytically ! ! D46 D(1,6,8,9) 65.8866 calculate D2E/DX2 analytically ! ! D47 D(5,6,8,9) -175.5305 calculate D2E/DX2 analytically ! ! D48 D(7,6,8,9) -55.043 calculate D2E/DX2 analytically ! ! D49 D(6,8,9,10) -51.1852 calculate D2E/DX2 analytically ! ! D50 D(6,8,9,33) 68.8696 calculate D2E/DX2 analytically ! ! D51 D(6,8,9,38) -170.6861 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,11) 35.814 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,14) -78.6057 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,32) 160.8572 calculate D2E/DX2 analytically ! ! D55 D(33,9,10,11) -87.9452 calculate D2E/DX2 analytically ! ! D56 D(33,9,10,14) 157.6351 calculate D2E/DX2 analytically ! ! D57 D(33,9,10,32) 37.0979 calculate D2E/DX2 analytically ! ! D58 D(38,9,10,11) 152.4153 calculate D2E/DX2 analytically ! ! D59 D(38,9,10,14) 37.9956 calculate D2E/DX2 analytically ! ! D60 D(38,9,10,32) -82.5416 calculate D2E/DX2 analytically ! ! D61 D(8,9,33,34) 64.4996 calculate D2E/DX2 analytically ! ! D62 D(10,9,33,34) -170.7972 calculate D2E/DX2 analytically ! ! D63 D(38,9,33,34) -52.118 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,1) -34.6643 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,12) -154.5211 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,31) 89.021 calculate D2E/DX2 analytically ! ! D67 D(14,10,11,1) 84.3023 calculate D2E/DX2 analytically ! ! D68 D(14,10,11,12) -35.5545 calculate D2E/DX2 analytically ! ! D69 D(14,10,11,31) -152.0123 calculate D2E/DX2 analytically ! ! D70 D(32,10,11,1) -158.5453 calculate D2E/DX2 analytically ! ! D71 D(32,10,11,12) 81.5979 calculate D2E/DX2 analytically ! ! D72 D(32,10,11,31) -34.8599 calculate D2E/DX2 analytically ! ! D73 D(9,10,14,13) 163.1842 calculate D2E/DX2 analytically ! ! D74 D(11,10,14,13) 39.0556 calculate D2E/DX2 analytically ! ! D75 D(32,10,14,13) -77.8739 calculate D2E/DX2 analytically ! ! D76 D(1,11,12,13) -99.8026 calculate D2E/DX2 analytically ! ! D77 D(10,11,12,13) 19.1168 calculate D2E/DX2 analytically ! ! D78 D(31,11,12,13) 138.8805 calculate D2E/DX2 analytically ! ! D79 D(11,12,13,14) 4.4472 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,15) 125.66 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,30) -112.0577 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,10) -28.484 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,10) -151.3884 calculate D2E/DX2 analytically ! ! D84 D(30,13,14,10) 87.0231 calculate D2E/DX2 analytically ! ! D85 D(12,13,15,16) -179.3607 calculate D2E/DX2 analytically ! ! D86 D(12,13,15,20) 1.5197 calculate D2E/DX2 analytically ! ! D87 D(14,13,15,16) -60.0272 calculate D2E/DX2 analytically ! ! D88 D(14,13,15,20) 120.8532 calculate D2E/DX2 analytically ! ! D89 D(30,13,15,16) 60.3525 calculate D2E/DX2 analytically ! ! D90 D(30,13,15,20) -118.7671 calculate D2E/DX2 analytically ! ! D91 D(13,15,16,17) -179.8085 calculate D2E/DX2 analytically ! ! D92 D(13,15,16,29) 0.9218 calculate D2E/DX2 analytically ! ! D93 D(20,15,16,17) -0.6639 calculate D2E/DX2 analytically ! ! D94 D(20,15,16,29) -179.9336 calculate D2E/DX2 analytically ! ! D95 D(13,15,20,19) 179.4899 calculate D2E/DX2 analytically ! ! D96 D(13,15,20,21) -0.2148 calculate D2E/DX2 analytically ! ! D97 D(16,15,20,19) 0.3651 calculate D2E/DX2 analytically ! ! D98 D(16,15,20,21) -179.3397 calculate D2E/DX2 analytically ! ! D99 D(15,16,17,18) 0.5424 calculate D2E/DX2 analytically ! ! D100 D(15,16,17,28) -179.5555 calculate D2E/DX2 analytically ! ! D101 D(29,16,17,18) 179.8139 calculate D2E/DX2 analytically ! ! D102 D(29,16,17,28) -0.284 calculate D2E/DX2 analytically ! ! D103 D(16,17,18,19) -0.1144 calculate D2E/DX2 analytically ! ! D104 D(16,17,18,23) 179.7046 calculate D2E/DX2 analytically ! ! D105 D(28,17,18,19) 179.9807 calculate D2E/DX2 analytically ! ! D106 D(28,17,18,23) -0.2003 calculate D2E/DX2 analytically ! ! D107 D(17,18,19,20) -0.1804 calculate D2E/DX2 analytically ! ! D108 D(17,18,19,22) 179.6478 calculate D2E/DX2 analytically ! ! D109 D(23,18,19,20) -179.9817 calculate D2E/DX2 analytically ! ! D110 D(23,18,19,22) -0.1535 calculate D2E/DX2 analytically ! ! D111 D(17,18,23,24) -179.7772 calculate D2E/DX2 analytically ! ! D112 D(19,18,23,24) 0.0313 calculate D2E/DX2 analytically ! ! D113 D(18,19,20,15) 0.0518 calculate D2E/DX2 analytically ! ! D114 D(18,19,20,21) 179.7543 calculate D2E/DX2 analytically ! ! D115 D(22,19,20,15) -179.7794 calculate D2E/DX2 analytically ! ! D116 D(22,19,20,21) -0.0769 calculate D2E/DX2 analytically ! ! D117 D(18,23,24,25) 179.9785 calculate D2E/DX2 analytically ! ! D118 D(18,23,24,26) -61.2068 calculate D2E/DX2 analytically ! ! D119 D(18,23,24,27) 61.148 calculate D2E/DX2 analytically ! ! D120 D(9,33,34,35) -62.0809 calculate D2E/DX2 analytically ! ! D121 D(9,33,34,36) 59.4365 calculate D2E/DX2 analytically ! ! D122 D(9,33,34,37) 178.2342 calculate D2E/DX2 analytically ! ! D123 D(3,41,42,43) 179.6718 calculate D2E/DX2 analytically ! ! D124 D(3,41,42,55) -0.2927 calculate D2E/DX2 analytically ! ! D125 D(46,41,42,43) 0.0081 calculate D2E/DX2 analytically ! ! D126 D(46,41,42,55) -179.9564 calculate D2E/DX2 analytically ! ! D127 D(3,41,46,45) -179.6953 calculate D2E/DX2 analytically ! ! D128 D(3,41,46,47) 0.4036 calculate D2E/DX2 analytically ! ! D129 D(42,41,46,45) -0.0289 calculate D2E/DX2 analytically ! ! D130 D(42,41,46,47) -179.9301 calculate D2E/DX2 analytically ! ! D131 D(41,42,43,44) -0.002 calculate D2E/DX2 analytically ! ! D132 D(41,42,43,54) 179.999 calculate D2E/DX2 analytically ! ! D133 D(55,42,43,44) 179.9628 calculate D2E/DX2 analytically ! ! D134 D(55,42,43,54) -0.0363 calculate D2E/DX2 analytically ! ! D135 D(42,43,44,45) 0.0161 calculate D2E/DX2 analytically ! ! D136 D(42,43,44,49) -179.9958 calculate D2E/DX2 analytically ! ! D137 D(54,43,44,45) -179.9849 calculate D2E/DX2 analytically ! ! D138 D(54,43,44,49) 0.0032 calculate D2E/DX2 analytically ! ! D139 D(43,44,45,46) -0.0369 calculate D2E/DX2 analytically ! ! D140 D(43,44,45,48) 179.9599 calculate D2E/DX2 analytically ! ! D141 D(49,44,45,46) 179.974 calculate D2E/DX2 analytically ! ! D142 D(49,44,45,48) -0.0293 calculate D2E/DX2 analytically ! ! D143 D(43,44,49,50) 0.0391 calculate D2E/DX2 analytically ! ! D144 D(45,44,49,50) -179.9724 calculate D2E/DX2 analytically ! ! D145 D(44,45,46,41) 0.0435 calculate D2E/DX2 analytically ! ! D146 D(44,45,46,47) 179.9438 calculate D2E/DX2 analytically ! ! D147 D(48,45,46,41) -179.9532 calculate D2E/DX2 analytically ! ! D148 D(48,45,46,47) -0.0528 calculate D2E/DX2 analytically ! ! D149 D(44,49,50,51) -61.2175 calculate D2E/DX2 analytically ! ! D150 D(44,49,50,52) 61.1584 calculate D2E/DX2 analytically ! ! D151 D(44,49,50,53) 179.9721 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 C23H26O8 Framework group C1[X(C23H26O8)] Deg. of freedom 165 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188166 -1.227678 -0.013548 2 8 0 1.095391 -0.711963 -0.354406 3 6 0 1.858650 -0.415994 0.808033 4 8 0 2.056815 -1.578637 1.600183 5 6 0 0.830330 -2.150409 2.048606 6 6 0 -0.028738 -2.491009 0.835326 7 1 0 0.469441 -3.272182 0.246580 8 8 0 -1.314755 -2.931820 1.271547 9 6 0 -2.139932 -3.363542 0.207402 10 6 0 -2.245757 -2.353957 -0.945743 11 6 0 -0.981114 -1.539264 -1.278231 12 8 0 -1.522881 -0.361583 -1.879361 13 6 0 -2.897789 -0.257682 -1.505387 14 8 0 -3.159017 -1.318984 -0.591444 15 6 0 -3.233566 1.070428 -0.869911 16 6 0 -4.545633 1.316290 -0.436614 17 6 0 -4.885213 2.527702 0.147010 18 6 0 -3.914671 3.531064 0.300585 19 6 0 -2.606293 3.300063 -0.135668 20 6 0 -2.276494 2.071134 -0.716937 21 1 0 -1.263491 1.889909 -1.060132 22 1 0 -1.840436 4.060522 -0.033536 23 8 0 -4.349787 4.688378 0.880255 24 6 0 -3.416342 5.741097 1.057962 25 1 0 -3.969236 6.555288 1.530234 26 1 0 -2.586624 5.439905 1.711374 27 1 0 -3.010061 6.087716 0.098394 28 1 0 -5.895130 2.725985 0.492220 29 1 0 -5.303501 0.545024 -0.548130 30 1 0 -3.498195 -0.418454 -2.416967 31 1 0 -0.332711 -2.032843 -2.008181 32 1 0 -2.597928 -2.892120 -1.837118 33 8 0 -1.680057 -4.558457 -0.375204 34 6 0 -1.715255 -5.675699 0.504702 35 1 0 -1.064404 -5.527194 1.373805 36 1 0 -2.739898 -5.865263 0.857730 37 1 0 -1.367817 -6.536399 -0.070811 38 1 0 -3.128405 -3.503720 0.665079 39 1 0 0.283732 -1.449246 2.700060 40 1 0 1.087213 -3.038976 2.631093 41 6 0 3.200830 0.112220 0.386120 42 6 0 3.632654 1.373316 0.787032 43 6 0 4.883183 1.868862 0.403986 44 6 0 5.716113 1.081806 -0.397556 45 6 0 5.288180 -0.192264 -0.807130 46 6 0 4.045910 -0.667958 -0.417974 47 1 0 3.716235 -1.651852 -0.735787 48 1 0 5.951424 -0.784863 -1.429500 49 8 0 6.954219 1.455733 -0.833775 50 6 0 7.443052 2.731441 -0.453124 51 1 0 6.800386 3.539009 -0.828397 52 1 0 7.532945 2.820846 0.637721 53 1 0 8.433004 2.819863 -0.904485 54 1 0 5.189884 2.854990 0.732953 55 1 0 2.989826 1.990130 1.410983 56 1 0 1.307184 0.330194 1.408735 57 1 0 -0.746511 -0.487389 0.580091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1468371 0.0867669 0.0595453 Standard basis: 6-31G(d) (6D, 7F) There are 517 symmetry adapted cartesian basis functions of A symmetry. There are 517 symmetry adapted basis functions of A symmetry. 517 basis functions, 972 primitive gaussians, 517 cartesian basis functions 114 alpha electrons 114 beta electrons nuclear repulsion energy 3130.2638400187 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 517 RedAO= T EigKep= 4.19D-04 NBF= 517 NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 Initial guess from the checkpoint file: "/scratch/webmo-13362/556756/Gau-29886.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) = -1493.82034897 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 517 NBasis= 517 NAE= 114 NBE= 114 NFC= 0 NFV= 0 NROrb= 517 NOA= 114 NOB= 114 NVA= 403 NVB= 403 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 5 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 4.59D-14 1.00D-09 XBig12= 2.63D+02 7.13D+00. AX will form 24 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 4.59D-14 1.00D-09 XBig12= 5.50D+01 1.21D+00. 172 vectors produced by pass 2 Test12= 4.59D-14 1.00D-09 XBig12= 4.37D-01 6.75D-02. 171 vectors produced by pass 3 Test12= 4.59D-14 1.00D-09 XBig12= 1.76D-03 3.46D-03. 171 vectors produced by pass 4 Test12= 4.59D-14 1.00D-09 XBig12= 2.68D-06 9.73D-05. 129 vectors produced by pass 5 Test12= 4.59D-14 1.00D-09 XBig12= 2.22D-09 2.94D-06. 9 vectors produced by pass 6 Test12= 4.59D-14 1.00D-09 XBig12= 1.69D-12 1.10D-07. 3 vectors produced by pass 7 Test12= 4.59D-14 1.00D-09 XBig12= 1.41D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1003 with 174 vectors. Isotropic polarizability for W= 0.000000 262.39 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17733 -19.17694 -19.16461 -19.16365 -19.16225 Alpha occ. eigenvalues -- -19.15564 -19.15505 -19.15485 -10.29360 -10.28733 Alpha occ. eigenvalues -- -10.28537 -10.24790 -10.24621 -10.24546 -10.24504 Alpha occ. eigenvalues -- -10.24112 -10.24090 -10.23848 -10.23643 -10.23561 Alpha occ. eigenvalues -- -10.23413 -10.19148 -10.18863 -10.18635 -10.18618 Alpha occ. eigenvalues -- -10.18616 -10.18555 -10.18501 -10.18492 -10.18262 Alpha occ. eigenvalues -- -10.18139 -1.09630 -1.07874 -1.07236 -1.06319 Alpha occ. eigenvalues -- -1.06270 -1.01780 -1.00735 -0.99637 -0.85228 Alpha occ. eigenvalues -- -0.85105 -0.80900 -0.79511 -0.75955 -0.75604 Alpha occ. eigenvalues -- -0.74430 -0.74371 -0.71982 -0.70598 -0.70268 Alpha occ. eigenvalues -- -0.67821 -0.66360 -0.64540 -0.62849 -0.61539 Alpha occ. eigenvalues -- -0.60887 -0.60322 -0.57770 -0.57556 -0.57296 Alpha occ. eigenvalues -- -0.53809 -0.53481 -0.53253 -0.52285 -0.51456 Alpha occ. eigenvalues -- -0.51058 -0.50196 -0.49182 -0.48634 -0.47732 Alpha occ. eigenvalues -- -0.47300 -0.47035 -0.46785 -0.46749 -0.46123 Alpha occ. eigenvalues -- -0.45268 -0.44676 -0.44364 -0.43262 -0.43153 Alpha occ. eigenvalues -- -0.42952 -0.42087 -0.41983 -0.41728 -0.40888 Alpha occ. eigenvalues -- -0.40624 -0.40245 -0.39164 -0.38389 -0.37410 Alpha occ. eigenvalues -- -0.37349 -0.37007 -0.36570 -0.35805 -0.35593 Alpha occ. eigenvalues -- -0.35277 -0.34171 -0.33696 -0.32814 -0.32413 Alpha occ. eigenvalues -- -0.32193 -0.31664 -0.31572 -0.30870 -0.29048 Alpha occ. eigenvalues -- -0.28294 -0.27646 -0.26934 -0.26444 -0.24915 Alpha occ. eigenvalues -- -0.24746 -0.24629 -0.21716 -0.21599 Alpha virt. eigenvalues -- 0.00141 0.00284 0.00791 0.00911 0.07968 Alpha virt. eigenvalues -- 0.08642 0.09469 0.09712 0.10228 0.10572 Alpha virt. eigenvalues -- 0.10854 0.10997 0.11627 0.12537 0.12900 Alpha virt. eigenvalues -- 0.13476 0.13582 0.13808 0.14107 0.14449 Alpha virt. eigenvalues -- 0.15110 0.15305 0.15530 0.15566 0.15843 Alpha virt. eigenvalues -- 0.16229 0.16699 0.16753 0.17061 0.17329 Alpha virt. eigenvalues -- 0.17589 0.18024 0.18286 0.18496 0.18611 Alpha virt. eigenvalues -- 0.19241 0.19434 0.19992 0.21236 0.21661 Alpha virt. eigenvalues -- 0.22658 0.22928 0.24325 0.25021 0.25478 Alpha virt. eigenvalues -- 0.25853 0.25956 0.26960 0.27094 0.27613 Alpha virt. eigenvalues -- 0.28658 0.30309 0.30898 0.31837 0.32021 Alpha virt. eigenvalues -- 0.33039 0.33669 0.34877 0.35773 0.36672 Alpha virt. eigenvalues -- 0.37077 0.37749 0.38507 0.47625 0.48054 Alpha virt. eigenvalues -- 0.49623 0.50704 0.50965 0.51425 0.51887 Alpha virt. eigenvalues -- 0.52193 0.52335 0.53014 0.53163 0.53500 Alpha virt. eigenvalues -- 0.53830 0.54254 0.54307 0.54949 0.55247 Alpha virt. eigenvalues -- 0.55764 0.55823 0.56013 0.56278 0.56495 Alpha virt. eigenvalues -- 0.57686 0.58148 0.58521 0.59343 0.59403 Alpha virt. eigenvalues -- 0.59950 0.60362 0.60594 0.60691 0.61397 Alpha virt. eigenvalues -- 0.62000 0.62084 0.62674 0.63732 0.63987 Alpha virt. eigenvalues -- 0.64107 0.64927 0.65473 0.66156 0.66741 Alpha virt. eigenvalues -- 0.67115 0.67988 0.68609 0.68818 0.70585 Alpha virt. eigenvalues -- 0.70836 0.71278 0.72477 0.73039 0.74252 Alpha virt. eigenvalues -- 0.74343 0.75019 0.76655 0.78336 0.78973 Alpha virt. eigenvalues -- 0.79745 0.80810 0.82180 0.82561 0.82829 Alpha virt. eigenvalues -- 0.83068 0.84319 0.84452 0.84484 0.84588 Alpha virt. eigenvalues -- 0.84765 0.85055 0.85197 0.85619 0.85829 Alpha virt. eigenvalues -- 0.86198 0.86691 0.87419 0.87713 0.88091 Alpha virt. eigenvalues -- 0.88524 0.89071 0.89735 0.90430 0.90921 Alpha virt. eigenvalues -- 0.91963 0.92477 0.93206 0.93243 0.93626 Alpha virt. eigenvalues -- 0.93910 0.95005 0.95306 0.95518 0.96339 Alpha virt. eigenvalues -- 0.97675 0.98956 0.99886 1.00358 1.01234 Alpha virt. eigenvalues -- 1.01934 1.02234 1.02891 1.03454 1.04594 Alpha virt. eigenvalues -- 1.05119 1.05852 1.06106 1.06954 1.08499 Alpha virt. eigenvalues -- 1.09349 1.10958 1.12594 1.14112 1.14718 Alpha virt. eigenvalues -- 1.15707 1.16251 1.16774 1.17681 1.18463 Alpha virt. eigenvalues -- 1.19142 1.19989 1.20733 1.21885 1.23639 Alpha virt. eigenvalues -- 1.23841 1.24271 1.25973 1.26369 1.27208 Alpha virt. eigenvalues -- 1.29390 1.29515 1.30137 1.30459 1.31028 Alpha virt. eigenvalues -- 1.32398 1.36111 1.36800 1.37508 1.37588 Alpha virt. eigenvalues -- 1.40168 1.40667 1.41121 1.42820 1.43151 Alpha virt. eigenvalues -- 1.44392 1.45193 1.45620 1.45877 1.46281 Alpha virt. eigenvalues -- 1.47176 1.47846 1.49954 1.51013 1.51334 Alpha virt. eigenvalues -- 1.51582 1.52156 1.52722 1.53199 1.53955 Alpha virt. eigenvalues -- 1.55709 1.57156 1.58021 1.59898 1.61655 Alpha virt. eigenvalues -- 1.62479 1.65262 1.67095 1.67971 1.68337 Alpha virt. eigenvalues -- 1.69479 1.70330 1.71415 1.71948 1.74278 Alpha virt. eigenvalues -- 1.75360 1.75978 1.77740 1.79118 1.80522 Alpha virt. eigenvalues -- 1.81588 1.82249 1.82825 1.83817 1.84039 Alpha virt. eigenvalues -- 1.84631 1.84710 1.86138 1.86818 1.87864 Alpha virt. eigenvalues -- 1.88732 1.89379 1.89893 1.90950 1.91633 Alpha virt. eigenvalues -- 1.93765 1.94568 1.94607 1.95510 1.96206 Alpha virt. eigenvalues -- 1.96297 1.96950 1.97930 1.98299 1.98576 Alpha virt. eigenvalues -- 1.99121 1.99624 2.01887 2.02088 2.03100 Alpha virt. eigenvalues -- 2.04087 2.04906 2.05314 2.06107 2.06759 Alpha virt. eigenvalues -- 2.07584 2.08134 2.08660 2.09134 2.09839 Alpha virt. eigenvalues -- 2.10108 2.10480 2.11059 2.11453 2.12310 Alpha virt. eigenvalues -- 2.12889 2.13555 2.14318 2.14645 2.14915 Alpha virt. eigenvalues -- 2.15025 2.15825 2.17543 2.18019 2.20154 Alpha virt. eigenvalues -- 2.21098 2.23351 2.24213 2.24815 2.25047 Alpha virt. eigenvalues -- 2.25305 2.26381 2.26659 2.28086 2.29874 Alpha virt. eigenvalues -- 2.31301 2.31574 2.32284 2.33167 2.34178 Alpha virt. eigenvalues -- 2.35706 2.35844 2.36176 2.36879 2.38365 Alpha virt. eigenvalues -- 2.39153 2.41840 2.42596 2.45430 2.47114 Alpha virt. eigenvalues -- 2.48878 2.49765 2.52287 2.52840 2.54280 Alpha virt. eigenvalues -- 2.54609 2.55665 2.57296 2.58339 2.59900 Alpha virt. eigenvalues -- 2.62842 2.63220 2.64280 2.64534 2.66249 Alpha virt. eigenvalues -- 2.66686 2.67064 2.67392 2.67897 2.69837 Alpha virt. eigenvalues -- 2.71221 2.72641 2.73719 2.74809 2.75619 Alpha virt. eigenvalues -- 2.77524 2.78196 2.79281 2.80986 2.81698 Alpha virt. eigenvalues -- 2.83936 2.85175 2.86412 2.87441 2.88896 Alpha virt. eigenvalues -- 2.90201 2.93722 2.96375 2.97355 2.99036 Alpha virt. eigenvalues -- 2.99441 3.00805 3.02563 3.04583 3.04729 Alpha virt. eigenvalues -- 3.07622 3.12341 3.16303 3.20310 3.22345 Alpha virt. eigenvalues -- 3.43332 3.43510 3.86804 3.94460 4.04186 Alpha virt. eigenvalues -- 4.05216 4.05416 4.11315 4.11520 4.11894 Alpha virt. eigenvalues -- 4.12157 4.14003 4.16848 4.21512 4.22973 Alpha virt. eigenvalues -- 4.24670 4.25459 4.29196 4.30966 4.32263 Alpha virt. eigenvalues -- 4.34873 4.37252 4.37692 4.44311 4.46290 Alpha virt. eigenvalues -- 4.50668 4.55969 4.58097 4.62436 4.75418 Alpha virt. eigenvalues -- 4.77418 4.77939 4.80369 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.134009 2 O -0.507375 3 C 0.277582 4 O -0.479943 5 C -0.060531 6 C 0.101932 7 H 0.149264 8 O -0.497096 9 C 0.337371 10 C 0.086753 11 C 0.098144 12 O -0.520439 13 C 0.322018 14 O -0.514863 15 C 0.093775 16 C -0.162582 17 C -0.178193 18 C 0.381162 19 C -0.202007 20 C -0.186028 21 H 0.161171 22 H 0.131103 23 O -0.507226 24 C -0.214480 25 H 0.169362 26 H 0.151315 27 H 0.152710 28 H 0.138451 29 H 0.136854 30 H 0.130753 31 H 0.159135 32 H 0.150665 33 O -0.481444 34 C -0.206611 35 H 0.156001 36 H 0.139274 37 H 0.163445 38 H 0.146306 39 H 0.137840 40 H 0.158917 41 C 0.148968 42 C -0.194066 43 C -0.199233 44 C 0.379670 45 C -0.176624 46 C -0.149816 47 H 0.143122 48 H 0.139121 49 O -0.505465 50 C -0.214861 51 H 0.152068 52 H 0.152167 53 H 0.170023 54 H 0.130094 55 H 0.128354 56 H 0.109249 57 H 0.140730 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274739 2 O -0.507375 3 C 0.386832 4 O -0.479943 5 C 0.236226 6 C 0.251196 8 O -0.497096 9 C 0.483677 10 C 0.237418 11 C 0.257279 12 O -0.520439 13 C 0.452771 14 O -0.514863 15 C 0.093775 16 C -0.025728 17 C -0.039743 18 C 0.381162 19 C -0.070904 20 C -0.024857 23 O -0.507226 24 C 0.258908 33 O -0.481444 34 C 0.252110 41 C 0.148968 42 C -0.065712 43 C -0.069139 44 C 0.379670 45 C -0.037503 46 C -0.006694 49 O -0.505465 50 C 0.259398 APT charges: 1 1 C 0.413722 2 O -0.878281 3 C 1.161853 4 O -0.825599 5 C 0.513111 6 C 0.368768 7 H -0.039139 8 O -0.823449 9 C 0.973991 10 C 0.403167 11 C 0.462226 12 O -0.797282 13 C 1.061665 14 O -0.808677 15 C -0.201212 16 C 0.079323 17 C -0.151830 18 C 0.654270 19 C -0.174747 20 C 0.035472 21 H 0.064261 22 H 0.032730 23 O -0.922929 24 C 0.547437 25 H -0.017148 26 H -0.044791 27 H -0.043572 28 H 0.033706 29 H 0.032996 30 H -0.154412 31 H -0.027016 32 H -0.081077 33 O -0.851097 34 C 0.543073 35 H -0.034821 36 H -0.060752 37 H -0.024802 38 H -0.073723 39 H -0.060046 40 H -0.048793 41 C -0.194987 42 C 0.080675 43 C -0.199802 44 C 0.682382 45 C -0.156267 46 C 0.074483 47 H 0.047641 48 H 0.033703 49 O -0.956407 50 C 0.568934 51 H -0.046301 52 H -0.046565 53 H -0.017693 54 H 0.030613 55 H 0.019724 56 H -0.106750 57 H -0.049965 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.363757 2 O -0.878281 3 C 1.055104 4 O -0.825599 5 C 0.404272 6 C 0.329629 8 O -0.823449 9 C 0.900268 10 C 0.322090 11 C 0.435210 12 O -0.797282 13 C 0.907253 14 O -0.808677 15 C -0.201212 16 C 0.112319 17 C -0.118124 18 C 0.654270 19 C -0.142017 20 C 0.099732 23 O -0.922929 24 C 0.441927 33 O -0.851097 34 C 0.422698 41 C -0.194987 42 C 0.100399 43 C -0.169189 44 C 0.682382 45 C -0.122563 46 C 0.122124 49 O -0.956407 50 C 0.458375 Electronic spatial extent (au): = 17614.1648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5113 Y= 1.2031 Z= 1.2308 Tot= 1.7954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -173.4688 YY= -144.6801 ZZ= -182.3296 XY= 17.1236 XZ= 1.5301 YZ= 4.4266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6426 YY= 22.1461 ZZ= -15.5035 XY= 17.1236 XZ= 1.5301 YZ= 4.4266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.7015 YYY= 9.3567 ZZZ= 4.8228 XYY= 12.6816 XXY= 58.8063 XXZ= -11.0875 XZZ= -7.1630 YZZ= -13.1592 YYZ= 37.7364 XYZ= 4.7766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12987.0500 YYYY= -6668.4688 ZZZZ= -1164.3784 XXXY= 924.7571 XXXZ= 4.5585 YYYX= 112.7676 YYYZ= 26.7602 ZZZX= -12.4178 ZZZY= 21.6877 XXYY= -3260.8450 XXZZ= -2577.9353 YYZZ= -1498.1627 XXYZ= 53.4981 YYXZ= -104.0669 ZZXY= 12.3282 N-N= 3.130263840019D+03 E-N=-9.745437186884D+03 KE= 1.480468701795D+03 Exact polarizability: 304.395 25.025 305.921 -23.977 28.270 176.860 Approx polarizability: 421.057 26.508 419.475 -54.181 59.437 285.341 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 --- -4.2770 -2.3468 -0.0013 -0.0002 0.0009 1.0749 Low frequencies --- 8.9550 13.5375 17.6710 Diagonal vibrational polarizability: 72.3666995 66.5716737 150.1352101 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 -- 8.9266 13.5109 17.6699 Red. masses -- 5.8303 3.5468 3.5849 Frc consts -- 0.0003 0.0004 0.0007 IR Inten -- 0.0230 0.4881 0.5359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.03 0.01 0.00 0.01 -0.00 0.02 -0.01 2 8 -0.04 -0.01 -0.02 0.02 -0.01 0.02 0.00 0.01 -0.01 3 6 -0.07 0.02 -0.01 0.01 -0.01 0.03 -0.01 0.02 -0.00 4 8 -0.06 0.04 0.02 -0.00 -0.02 0.03 -0.02 0.03 0.01 5 6 -0.06 0.03 0.01 -0.01 -0.01 0.01 -0.02 0.03 0.00 6 6 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 7 1 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 0.03 -0.00 8 8 -0.04 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 -0.02 9 6 -0.03 -0.03 -0.01 0.00 0.01 -0.03 0.01 0.00 -0.03 10 6 -0.02 -0.05 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.02 11 6 -0.02 -0.06 -0.03 0.02 0.02 -0.00 -0.00 0.02 -0.01 12 8 -0.02 -0.08 -0.08 0.02 0.03 0.01 -0.01 0.02 -0.01 13 6 -0.00 -0.04 -0.04 0.02 0.02 -0.00 -0.01 0.01 -0.00 14 8 -0.02 -0.04 -0.05 0.01 0.02 -0.02 -0.01 -0.01 -0.02 15 6 0.06 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.00 0.03 16 6 0.08 -0.01 0.06 -0.00 0.01 -0.02 0.04 -0.08 0.21 17 6 0.14 -0.00 0.09 -0.02 0.00 -0.01 0.04 -0.09 0.22 18 6 0.17 -0.02 0.03 -0.03 0.00 0.01 -0.01 -0.01 0.03 19 6 0.14 -0.05 -0.04 -0.02 0.01 0.03 -0.06 0.07 -0.15 20 6 0.08 -0.05 -0.07 -0.00 0.02 0.03 -0.06 0.07 -0.15 21 1 0.06 -0.07 -0.12 0.00 0.03 0.04 -0.09 0.12 -0.28 22 1 0.16 -0.06 -0.08 -0.02 0.02 0.05 -0.10 0.12 -0.28 23 8 0.23 -0.02 0.06 -0.04 -0.00 0.02 -0.01 -0.02 0.05 24 6 0.26 -0.04 0.01 -0.05 -0.00 0.05 -0.06 0.06 -0.13 25 1 0.30 -0.03 0.05 -0.06 -0.01 0.05 -0.06 0.04 -0.09 26 1 0.29 -0.05 -0.04 -0.06 -0.01 0.06 0.06 0.15 -0.25 27 1 0.21 -0.04 -0.01 -0.03 0.01 0.06 -0.23 0.05 -0.21 28 1 0.17 0.01 0.15 -0.03 -0.01 -0.03 0.07 -0.15 0.36 29 1 0.06 0.00 0.11 0.00 0.01 -0.04 0.08 -0.14 0.36 30 1 -0.03 -0.00 -0.03 0.03 0.03 -0.01 -0.01 0.02 -0.00 31 1 -0.01 -0.07 -0.01 0.02 0.03 -0.00 0.01 0.03 -0.01 32 1 -0.02 -0.06 -0.02 0.02 0.03 -0.03 0.02 0.01 -0.03 33 8 -0.01 -0.03 0.01 0.01 0.01 -0.04 0.03 0.01 -0.03 34 6 -0.01 -0.02 0.03 -0.00 0.01 -0.05 0.04 0.01 -0.03 35 1 -0.03 -0.00 0.03 -0.01 -0.00 -0.04 0.03 0.01 -0.03 36 1 -0.02 -0.03 0.02 -0.01 0.00 -0.06 0.04 -0.01 -0.04 37 1 -0.00 -0.03 0.04 0.00 0.01 -0.05 0.06 0.01 -0.03 38 1 -0.03 -0.03 -0.02 -0.00 0.01 -0.04 0.01 -0.02 -0.04 39 1 -0.08 0.04 -0.01 -0.02 -0.01 0.01 -0.03 0.03 -0.01 40 1 -0.06 0.05 0.03 -0.02 -0.02 0.01 -0.03 0.03 0.01 41 6 -0.07 0.04 0.00 0.02 -0.03 0.04 0.00 0.00 0.00 42 6 -0.11 0.06 -0.04 -0.06 0.05 -0.13 0.01 0.00 -0.01 43 6 -0.12 0.08 -0.03 -0.06 0.05 -0.15 0.02 -0.01 -0.00 44 6 -0.08 0.07 0.02 0.01 -0.03 0.01 0.02 -0.03 0.02 45 6 -0.03 0.04 0.06 0.09 -0.11 0.18 0.01 -0.03 0.03 46 6 -0.03 0.03 0.06 0.09 -0.11 0.19 0.00 -0.02 0.02 47 1 0.00 0.00 0.09 0.15 -0.17 0.33 -0.00 -0.02 0.03 48 1 -0.00 0.03 0.10 0.15 -0.18 0.30 0.02 -0.05 0.05 49 8 -0.08 0.09 0.04 0.02 -0.04 0.01 0.03 -0.05 0.03 50 6 -0.12 0.12 -0.01 -0.06 0.04 -0.17 0.04 -0.05 0.03 51 1 -0.13 0.08 -0.06 -0.08 -0.05 -0.32 0.06 -0.05 0.01 52 1 -0.15 0.16 -0.01 -0.12 0.22 -0.18 0.03 -0.04 0.03 53 1 -0.11 0.12 0.01 -0.05 0.02 -0.13 0.05 -0.07 0.04 54 1 -0.15 0.10 -0.06 -0.12 0.11 -0.28 0.02 -0.01 -0.01 55 1 -0.14 0.07 -0.08 -0.11 0.12 -0.25 0.01 0.02 -0.03 56 1 -0.09 0.02 -0.03 0.01 -0.01 0.02 -0.01 0.03 -0.02 57 1 -0.06 -0.02 -0.05 0.02 0.01 0.01 -0.00 0.02 -0.02 4 5 6 A A A Frequencies -- 21.8547 40.2890 42.5342 Red. masses -- 5.2485 5.3308 4.5851 Frc consts -- 0.0015 0.0051 0.0049 IR Inten -- 0.2665 0.2785 0.2452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.03 0.01 -0.02 -0.07 -0.04 -0.01 -0.00 2 8 -0.02 0.06 -0.02 0.01 -0.04 -0.12 -0.05 0.02 -0.02 3 6 -0.04 0.11 -0.02 0.02 -0.01 -0.14 -0.05 0.05 -0.02 4 8 -0.07 0.15 0.04 0.06 -0.01 -0.14 -0.03 0.07 0.00 5 6 -0.08 0.17 0.04 0.08 -0.01 -0.09 -0.01 0.04 0.00 6 6 -0.03 0.10 0.03 0.02 -0.01 -0.06 0.01 -0.00 -0.00 7 1 0.00 0.09 0.08 -0.02 -0.03 -0.07 0.05 0.02 -0.00 8 8 -0.04 0.09 0.00 0.04 0.02 0.01 0.03 -0.07 -0.01 9 6 0.01 0.03 -0.01 -0.02 0.02 0.06 0.04 -0.07 -0.01 10 6 0.02 -0.01 -0.04 -0.05 -0.01 0.04 -0.03 -0.02 0.04 11 6 0.00 0.01 -0.04 -0.05 -0.02 -0.03 -0.05 -0.01 0.01 12 8 -0.01 -0.02 -0.08 -0.07 -0.02 -0.01 -0.08 -0.02 0.03 13 6 -0.01 -0.02 -0.08 -0.06 -0.02 0.02 -0.07 -0.03 0.09 14 8 -0.02 -0.03 -0.09 -0.03 0.00 0.05 -0.01 -0.03 0.11 15 6 -0.01 -0.03 -0.06 -0.05 -0.01 0.01 -0.04 -0.01 0.08 16 6 -0.02 -0.03 -0.07 -0.04 0.00 0.01 -0.05 0.05 0.02 17 6 -0.02 -0.06 -0.02 -0.03 0.01 0.01 -0.02 0.08 -0.03 18 6 -0.01 -0.08 0.04 -0.02 -0.00 0.01 0.01 0.05 -0.01 19 6 -0.01 -0.07 0.05 -0.02 -0.01 0.00 0.02 -0.02 0.06 20 6 -0.01 -0.04 0.00 -0.04 -0.02 0.00 -0.00 -0.05 0.11 21 1 -0.00 -0.04 0.01 -0.04 -0.03 -0.00 0.00 -0.10 0.15 22 1 -0.00 -0.08 0.10 -0.02 -0.02 -0.00 0.05 -0.06 0.08 23 8 -0.01 -0.10 0.09 -0.00 0.00 0.02 0.03 0.09 -0.08 24 6 0.01 -0.13 0.18 0.01 -0.01 0.02 0.06 0.07 -0.10 25 1 0.01 -0.15 0.22 0.02 -0.01 0.03 0.07 0.11 -0.17 26 1 -0.01 -0.18 0.18 0.01 -0.03 0.02 0.02 0.08 -0.05 27 1 0.03 -0.07 0.22 0.01 -0.01 0.02 0.11 -0.01 -0.11 28 1 -0.02 -0.06 -0.03 -0.03 0.02 0.02 -0.03 0.14 -0.09 29 1 -0.03 -0.02 -0.12 -0.05 0.01 0.02 -0.08 0.09 -0.01 30 1 -0.01 -0.00 -0.09 -0.09 -0.04 0.04 -0.11 -0.04 0.13 31 1 0.03 0.01 -0.01 -0.10 -0.04 -0.05 -0.06 -0.00 -0.01 32 1 0.05 -0.05 -0.04 -0.09 -0.03 0.06 -0.08 0.01 0.03 33 8 0.07 0.03 0.04 -0.09 -0.02 0.08 0.12 -0.00 -0.09 34 6 0.08 0.05 0.08 -0.10 0.01 0.12 0.25 -0.05 -0.15 35 1 0.05 0.10 0.10 -0.05 0.02 0.09 0.27 -0.05 -0.17 36 1 0.08 0.03 0.06 -0.09 0.07 0.17 0.28 -0.16 -0.12 37 1 0.13 0.05 0.12 -0.15 -0.02 0.14 0.30 0.01 -0.22 38 1 0.00 0.01 -0.04 -0.01 0.06 0.11 0.06 -0.16 -0.00 39 1 -0.10 0.20 -0.02 0.10 -0.01 -0.07 -0.04 0.03 -0.01 40 1 -0.09 0.20 0.09 0.10 -0.01 -0.10 0.01 0.05 0.01 41 6 -0.02 0.06 -0.03 0.02 0.01 -0.13 -0.05 0.04 -0.03 42 6 0.03 0.05 -0.04 -0.05 0.05 -0.16 -0.04 0.05 -0.06 43 6 0.06 -0.01 -0.03 -0.03 0.06 -0.08 -0.02 0.02 -0.04 44 6 0.03 -0.06 -0.01 0.07 0.03 0.05 -0.01 -0.02 0.01 45 6 -0.02 -0.05 0.01 0.13 0.00 0.06 -0.02 -0.03 0.03 46 6 -0.04 0.01 -0.01 0.10 -0.00 -0.02 -0.04 0.00 0.01 47 1 -0.08 0.02 0.00 0.15 -0.03 0.00 -0.04 -0.00 0.03 48 1 -0.03 -0.09 0.02 0.20 -0.02 0.16 -0.01 -0.06 0.07 49 8 0.06 -0.13 0.01 0.11 0.02 0.17 0.02 -0.06 0.05 50 6 0.12 -0.15 0.01 0.08 0.02 0.22 0.04 -0.08 0.06 51 1 0.16 -0.12 -0.01 0.14 0.03 0.13 0.09 -0.06 0.02 52 1 0.10 -0.14 0.01 -0.06 0.03 0.23 -0.00 -0.07 0.06 53 1 0.13 -0.20 0.03 0.14 -0.00 0.35 0.07 -0.12 0.10 54 1 0.09 -0.02 -0.04 -0.08 0.08 -0.10 -0.02 0.02 -0.06 55 1 0.05 0.09 -0.06 -0.11 0.06 -0.24 -0.05 0.07 -0.10 56 1 -0.04 0.15 -0.07 0.02 -0.02 -0.14 -0.05 0.06 -0.04 57 1 -0.04 0.09 -0.07 0.04 -0.00 -0.06 -0.04 -0.02 0.01 7 8 9 A A A Frequencies -- 75.1301 81.2782 92.0478 Red. masses -- 3.5916 3.7630 3.5891 Frc consts -- 0.0119 0.0146 0.0179 IR Inten -- 0.7386 2.0273 2.2914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 -0.00 0.05 0.00 -0.02 0.03 2 8 0.01 -0.06 -0.02 -0.02 0.05 0.05 0.00 -0.03 0.03 3 6 0.02 -0.07 -0.02 -0.01 0.05 0.05 0.00 -0.05 0.04 4 8 0.00 -0.07 -0.02 0.02 0.04 0.02 0.00 -0.06 0.02 5 6 -0.01 -0.02 0.01 0.05 -0.02 0.01 -0.01 -0.04 0.02 6 6 -0.03 -0.00 0.02 0.05 -0.02 0.01 -0.02 -0.02 0.02 7 1 -0.06 -0.02 0.02 0.07 0.01 -0.02 -0.04 -0.03 0.02 8 8 -0.04 0.04 0.03 0.07 -0.08 0.02 -0.04 0.01 0.01 9 6 -0.02 0.01 0.03 0.03 -0.03 0.02 -0.02 0.02 -0.00 10 6 -0.04 0.02 0.03 0.01 0.00 0.05 0.01 0.01 -0.01 11 6 -0.03 -0.00 0.01 0.01 -0.00 0.04 0.03 -0.01 0.01 12 8 -0.02 0.00 0.01 0.01 -0.01 0.04 0.07 0.01 0.01 13 6 -0.03 0.00 -0.00 0.00 -0.02 0.03 0.06 0.03 -0.02 14 8 -0.02 0.04 0.04 0.03 0.01 0.08 0.01 0.03 -0.04 15 6 -0.04 0.03 -0.06 -0.02 0.00 -0.04 0.06 0.03 -0.01 16 6 -0.03 0.02 -0.02 -0.01 -0.01 -0.00 0.05 0.00 -0.02 17 6 -0.02 0.03 -0.02 -0.01 0.01 -0.03 0.03 -0.01 -0.01 18 6 -0.02 0.04 -0.06 -0.02 0.02 -0.08 0.01 -0.00 0.01 19 6 -0.04 0.05 -0.14 -0.04 0.05 -0.16 0.02 0.02 0.02 20 6 -0.05 0.05 -0.13 -0.04 0.04 -0.13 0.04 0.04 0.01 21 1 -0.06 0.06 -0.17 -0.05 0.05 -0.17 0.05 0.05 0.02 22 1 -0.05 0.06 -0.18 -0.05 0.07 -0.22 0.01 0.03 0.04 23 8 0.00 0.02 -0.02 0.00 0.02 -0.05 -0.02 -0.02 0.02 24 6 0.06 -0.06 0.16 0.07 -0.08 0.17 -0.06 0.02 -0.01 25 1 0.10 -0.10 0.28 0.11 -0.13 0.30 -0.09 0.01 -0.02 26 1 0.04 -0.22 0.13 0.02 -0.27 0.14 -0.04 0.07 -0.01 27 1 0.10 0.07 0.23 0.13 0.07 0.25 -0.08 0.02 -0.02 28 1 -0.00 0.02 0.03 0.01 -0.01 0.02 0.02 -0.03 -0.01 29 1 -0.02 0.01 0.03 0.01 -0.03 0.06 0.06 -0.01 -0.04 30 1 -0.02 -0.04 -0.00 0.01 -0.08 0.04 0.08 0.05 -0.04 31 1 -0.06 -0.02 0.00 0.01 -0.01 0.05 0.03 -0.01 0.02 32 1 -0.06 0.02 0.04 -0.01 0.02 0.05 0.02 0.01 -0.02 33 8 0.03 0.04 0.01 -0.02 -0.02 -0.03 -0.01 0.02 0.01 34 6 0.25 0.06 0.03 -0.14 -0.08 -0.12 0.11 0.05 0.05 35 1 0.38 0.12 -0.07 -0.21 -0.17 -0.05 0.21 0.08 -0.03 36 1 0.32 -0.01 0.20 -0.18 -0.06 -0.22 0.16 0.05 0.18 37 1 0.23 0.08 -0.01 -0.12 -0.05 -0.15 0.05 0.03 0.03 38 1 -0.02 -0.03 0.02 0.04 -0.02 0.05 -0.03 0.02 -0.02 39 1 0.02 0.01 0.01 0.02 -0.06 0.03 0.01 -0.04 0.03 40 1 -0.04 -0.02 0.01 0.09 -0.03 -0.01 -0.02 -0.05 0.02 41 6 0.02 -0.07 -0.01 -0.02 0.06 0.02 -0.01 -0.03 0.01 42 6 0.00 -0.07 0.03 -0.02 0.07 -0.03 -0.07 0.02 -0.08 43 6 -0.00 -0.05 0.04 -0.02 0.05 -0.06 -0.10 0.05 -0.14 44 6 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.08 0.04 -0.10 45 6 0.03 -0.01 -0.00 -0.04 0.01 0.00 -0.04 0.00 -0.04 46 6 0.04 -0.04 -0.02 -0.04 0.03 0.03 -0.00 -0.04 0.02 47 1 0.05 -0.04 -0.04 -0.05 0.02 0.07 0.03 -0.07 0.09 48 1 0.04 0.01 -0.01 -0.05 -0.01 0.02 -0.02 -0.01 -0.01 49 8 -0.00 0.03 0.02 -0.01 -0.02 -0.04 -0.09 0.06 -0.12 50 6 -0.06 0.06 -0.01 0.07 -0.08 0.05 0.06 -0.10 0.21 51 1 -0.12 0.02 -0.01 0.15 -0.01 0.06 0.22 0.08 0.32 52 1 -0.04 0.09 -0.02 0.04 -0.14 0.05 -0.05 -0.36 0.24 53 1 -0.08 0.11 -0.04 0.10 -0.13 0.09 0.12 -0.15 0.33 54 1 -0.02 -0.05 0.07 -0.01 0.06 -0.10 -0.14 0.08 -0.21 55 1 -0.01 -0.10 0.04 -0.01 0.10 -0.05 -0.09 0.02 -0.11 56 1 0.02 -0.06 -0.02 -0.01 0.03 0.06 0.01 -0.06 0.05 57 1 0.03 0.02 -0.01 -0.02 -0.04 0.07 0.00 -0.02 0.02 10 11 12 A A A Frequencies -- 98.3413 114.6873 124.4022 Red. masses -- 4.1941 2.5536 4.7270 Frc consts -- 0.0239 0.0198 0.0431 IR Inten -- 1.7298 0.8375 2.6851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.06 -0.01 0.06 0.03 -0.00 -0.00 0.03 2 8 -0.08 0.21 0.09 0.01 0.02 0.03 -0.01 -0.01 0.02 3 6 0.00 0.02 0.08 0.04 -0.04 0.02 0.01 -0.00 0.01 4 8 0.07 -0.10 -0.12 0.02 -0.07 -0.01 0.02 0.01 0.01 5 6 0.11 -0.16 -0.09 -0.01 0.00 0.02 0.03 0.00 0.03 6 6 0.02 0.01 -0.06 -0.04 0.05 0.03 0.01 -0.00 0.04 7 1 -0.04 0.06 -0.18 -0.06 0.05 0.02 0.01 0.00 0.03 8 8 0.04 -0.00 -0.03 -0.05 0.07 0.02 0.02 -0.02 0.06 9 6 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.02 0.07 10 6 0.02 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.05 0.10 11 6 -0.00 0.07 0.03 -0.01 0.05 0.02 -0.03 -0.01 0.05 12 8 -0.04 0.02 -0.01 -0.05 0.02 0.01 -0.00 -0.01 0.01 13 6 -0.05 -0.01 -0.04 -0.06 -0.02 -0.01 -0.01 -0.01 -0.03 14 8 -0.05 -0.04 -0.08 -0.04 -0.04 -0.03 0.01 0.09 0.10 15 6 -0.05 -0.02 -0.02 -0.07 -0.03 0.00 -0.04 0.03 -0.16 16 6 -0.05 -0.00 -0.01 -0.06 0.00 0.01 -0.05 0.04 -0.19 17 6 -0.02 0.00 0.00 -0.03 0.01 0.01 -0.02 -0.00 -0.07 18 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.02 -0.06 0.06 19 6 -0.00 -0.04 -0.01 -0.02 -0.04 -0.00 0.00 -0.03 -0.01 20 6 -0.03 -0.04 -0.02 -0.05 -0.05 -0.00 -0.02 0.01 -0.11 21 1 -0.04 -0.06 -0.02 -0.06 -0.07 -0.01 -0.02 -0.00 -0.10 22 1 0.02 -0.06 -0.01 0.00 -0.06 -0.01 0.02 -0.06 0.05 23 8 0.04 -0.01 0.01 0.04 0.01 -0.00 0.09 -0.15 0.27 24 6 0.07 -0.02 -0.05 0.08 -0.02 -0.03 -0.01 0.01 -0.14 25 1 0.09 0.00 -0.06 0.12 0.01 -0.04 0.01 -0.00 -0.09 26 1 0.08 -0.01 -0.07 0.08 -0.04 -0.04 0.22 0.22 -0.33 27 1 0.04 -0.05 -0.07 0.07 -0.05 -0.05 -0.34 -0.08 -0.31 28 1 -0.01 0.02 0.01 -0.03 0.04 0.01 -0.01 -0.00 -0.06 29 1 -0.06 0.01 -0.01 -0.08 0.02 0.01 -0.07 0.07 -0.26 30 1 -0.02 0.01 -0.06 -0.04 -0.02 -0.02 0.00 -0.14 -0.02 31 1 0.05 0.09 0.06 0.02 0.07 0.03 -0.05 -0.06 0.06 32 1 0.10 -0.02 -0.04 0.06 -0.01 -0.02 -0.09 0.06 0.11 33 8 -0.05 -0.02 0.01 0.13 0.03 0.02 -0.03 0.06 -0.03 34 6 0.09 0.05 0.10 -0.06 -0.01 -0.04 0.01 -0.01 -0.13 35 1 0.29 0.07 -0.05 -0.45 0.07 0.24 0.07 -0.10 -0.15 36 1 0.16 0.13 0.35 -0.18 -0.20 -0.49 0.03 -0.04 -0.08 37 1 -0.09 -0.01 0.08 0.33 0.07 0.07 -0.03 0.04 -0.23 38 1 0.00 0.06 0.01 0.01 -0.05 -0.06 0.00 -0.00 0.10 39 1 0.17 -0.24 0.05 0.05 0.04 0.03 0.03 0.01 0.03 40 1 0.15 -0.24 -0.23 -0.05 -0.01 0.01 0.03 0.01 0.03 41 6 -0.01 0.05 0.06 0.05 -0.05 0.02 0.00 0.00 -0.01 42 6 0.01 0.05 0.04 0.02 -0.04 -0.00 0.01 0.00 -0.01 43 6 0.01 0.02 0.01 0.00 -0.00 -0.02 0.01 0.00 -0.00 44 6 -0.01 -0.01 0.02 0.01 0.02 -0.03 0.01 0.00 0.00 45 6 -0.03 -0.01 0.04 0.05 -0.00 -0.01 0.01 0.00 -0.00 46 6 -0.04 0.02 0.06 0.07 -0.04 0.02 0.01 0.00 -0.01 47 1 -0.05 0.02 0.09 0.10 -0.05 0.04 0.01 0.01 -0.01 48 1 -0.05 -0.03 0.05 0.06 0.01 -0.00 0.01 0.00 -0.00 49 8 -0.00 -0.05 0.00 -0.01 0.06 -0.06 0.01 -0.00 0.01 50 6 0.03 -0.05 -0.04 0.02 0.02 0.06 0.00 0.01 -0.01 51 1 0.04 -0.04 -0.06 0.04 0.07 0.13 -0.00 -0.00 -0.02 52 1 0.04 -0.01 -0.05 0.01 -0.09 0.07 0.00 0.03 -0.01 53 1 0.03 -0.08 -0.06 0.02 0.04 0.07 0.00 0.01 -0.00 54 1 0.03 0.02 -0.01 -0.02 0.01 -0.04 0.01 0.00 0.00 55 1 0.02 0.07 0.04 0.01 -0.05 -0.01 0.01 0.00 -0.00 56 1 0.06 -0.06 0.24 0.08 -0.04 0.05 0.01 0.00 0.01 57 1 -0.10 -0.00 0.12 0.00 0.08 0.02 0.01 0.00 0.04 13 14 15 A A A Frequencies -- 135.3897 161.8123 173.5155 Red. masses -- 2.4346 2.8944 5.0356 Frc consts -- 0.0263 0.0447 0.0893 IR Inten -- 0.7786 0.2121 2.9721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.02 0.05 -0.05 -0.09 0.06 -0.07 0.03 2 8 -0.06 0.04 0.01 0.06 -0.05 -0.06 0.06 -0.11 0.03 3 6 -0.02 -0.01 -0.01 -0.03 0.02 -0.01 0.01 -0.02 0.02 4 8 0.03 -0.05 -0.08 -0.01 0.04 0.02 0.02 0.02 0.10 5 6 0.05 -0.05 -0.02 0.01 -0.05 -0.07 0.01 -0.03 0.05 6 6 -0.01 -0.01 0.01 0.05 -0.05 -0.09 0.05 -0.06 0.02 7 1 -0.06 -0.02 -0.01 0.03 -0.06 -0.08 0.06 -0.07 0.05 8 8 -0.02 0.03 0.04 0.05 -0.01 -0.06 0.02 -0.03 -0.03 9 6 0.00 0.00 0.03 0.02 -0.02 -0.03 0.04 -0.01 -0.06 10 6 -0.01 0.00 0.02 0.01 -0.01 -0.02 0.07 -0.00 -0.08 11 6 0.00 -0.03 0.02 0.00 -0.01 -0.07 0.05 0.05 0.02 12 8 0.04 -0.03 -0.02 -0.02 0.02 -0.01 0.08 0.14 0.17 13 6 0.05 0.02 -0.00 -0.01 -0.00 0.03 0.02 0.02 -0.01 14 8 0.02 0.03 0.01 0.05 0.01 0.07 -0.03 -0.06 -0.13 15 6 0.07 0.02 -0.01 -0.03 0.02 -0.01 -0.08 -0.00 0.01 16 6 0.07 -0.00 -0.02 -0.03 0.04 -0.03 -0.09 0.03 -0.01 17 6 0.04 -0.01 -0.01 -0.02 0.04 -0.02 -0.07 0.05 -0.01 18 6 0.02 0.00 -0.00 -0.01 0.03 0.01 -0.04 0.03 0.01 19 6 0.03 0.04 0.00 -0.02 0.02 -0.02 -0.06 0.00 -0.02 20 6 0.06 0.04 -0.00 -0.03 0.02 -0.02 -0.08 0.00 -0.01 21 1 0.06 0.06 0.00 -0.03 0.02 -0.02 -0.09 -0.01 -0.01 22 1 0.01 0.05 0.01 -0.02 0.02 -0.02 -0.04 -0.02 -0.03 23 8 -0.03 -0.02 0.00 0.02 0.00 0.07 0.04 0.03 0.07 24 6 -0.08 0.02 0.03 0.01 0.03 -0.00 0.11 -0.00 -0.04 25 1 -0.12 -0.01 0.03 0.03 0.01 0.05 0.20 0.02 0.03 26 1 -0.07 0.05 0.04 0.07 0.05 -0.08 0.17 -0.04 -0.14 27 1 -0.08 0.05 0.04 -0.09 0.04 -0.04 0.01 -0.02 -0.09 28 1 0.04 -0.03 -0.02 -0.03 0.05 -0.03 -0.06 0.06 -0.02 29 1 0.09 -0.02 -0.02 -0.05 0.05 -0.04 -0.11 0.06 -0.02 30 1 0.03 0.02 0.01 -0.04 -0.05 0.06 0.15 0.05 -0.10 31 1 0.01 -0.05 0.04 -0.04 0.00 -0.12 0.06 0.13 -0.03 32 1 -0.03 -0.00 0.03 -0.06 0.02 -0.01 0.15 -0.03 -0.10 33 8 0.08 0.03 0.04 0.00 -0.05 0.02 0.03 -0.03 -0.01 34 6 0.02 0.00 0.00 0.02 0.03 0.13 -0.00 0.03 0.08 35 1 -0.35 0.16 0.25 -0.27 0.30 0.30 -0.06 0.11 0.11 36 1 -0.07 -0.26 -0.40 -0.03 -0.19 -0.16 -0.02 0.03 0.03 37 1 0.47 0.10 0.12 0.41 0.06 0.33 0.06 -0.01 0.17 38 1 0.00 -0.04 0.02 0.02 0.01 -0.01 0.02 0.03 -0.08 39 1 0.10 -0.07 0.03 -0.06 -0.11 -0.06 -0.04 -0.05 0.03 40 1 0.08 -0.07 -0.07 0.04 -0.06 -0.09 0.04 -0.02 0.06 41 6 -0.05 0.02 -0.04 -0.02 0.04 0.06 -0.03 0.00 -0.04 42 6 -0.05 0.01 -0.03 -0.00 0.03 0.07 -0.05 0.02 -0.07 43 6 -0.04 -0.00 -0.01 0.00 0.01 0.06 -0.06 0.02 -0.08 44 6 -0.03 -0.02 0.02 -0.03 0.00 0.02 -0.03 -0.01 -0.02 45 6 -0.05 -0.00 -0.02 -0.03 -0.01 0.07 -0.07 0.04 -0.11 46 6 -0.07 0.02 -0.06 -0.02 0.00 0.09 -0.07 0.04 -0.12 47 1 -0.08 0.03 -0.07 -0.03 -0.00 0.12 -0.10 0.06 -0.16 48 1 -0.05 -0.00 -0.02 -0.03 -0.02 0.08 -0.08 0.05 -0.14 49 8 0.01 -0.07 0.10 -0.07 0.00 -0.08 0.05 -0.08 0.16 50 6 -0.05 -0.01 -0.02 0.03 -0.06 -0.02 -0.05 0.00 -0.00 51 1 -0.06 -0.08 -0.15 0.03 0.01 0.11 0.01 -0.09 -0.31 52 1 -0.10 0.12 -0.03 0.14 -0.15 -0.02 -0.27 0.24 -0.01 53 1 -0.03 -0.02 0.01 -0.01 -0.06 -0.11 0.04 -0.07 0.18 54 1 -0.02 -0.01 0.01 0.02 0.01 0.04 -0.06 0.02 -0.08 55 1 -0.05 0.01 -0.03 0.00 0.04 0.07 -0.05 0.02 -0.07 56 1 -0.01 -0.05 0.05 -0.11 0.00 -0.07 -0.02 -0.00 -0.03 57 1 -0.05 -0.02 0.02 0.06 -0.05 -0.08 0.09 -0.06 0.06 16 17 18 A A A Frequencies -- 190.2000 199.9994 209.8202 Red. masses -- 3.2407 4.4384 3.4185 Frc consts -- 0.0691 0.1046 0.0887 IR Inten -- 4.7496 4.8575 0.9762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.03 0.07 -0.01 -0.06 0.01 -0.04 -0.02 2 8 -0.00 0.06 -0.01 0.09 -0.10 -0.06 0.03 -0.10 -0.03 3 6 0.00 -0.00 -0.01 -0.00 -0.03 -0.02 -0.00 -0.05 -0.01 4 8 0.01 -0.02 -0.04 0.04 -0.01 -0.01 0.01 -0.07 -0.03 5 6 0.00 0.03 -0.01 0.06 -0.05 -0.03 0.01 -0.05 -0.00 6 6 0.01 0.06 -0.02 0.02 0.01 -0.02 -0.05 -0.02 0.03 7 1 0.02 0.06 -0.01 -0.07 -0.05 -0.01 -0.12 -0.07 0.04 8 8 0.02 0.05 -0.02 -0.00 0.13 0.03 -0.09 0.08 0.04 9 6 0.10 -0.02 -0.04 0.00 0.11 0.04 0.00 -0.03 0.01 10 6 0.08 -0.01 -0.02 -0.01 0.08 0.04 -0.02 -0.05 -0.02 11 6 0.04 0.03 -0.05 0.01 0.02 -0.03 -0.02 -0.04 -0.01 12 8 -0.02 0.01 -0.05 0.02 0.05 0.00 -0.02 -0.04 -0.01 13 6 0.00 -0.02 0.05 0.01 0.02 -0.01 -0.02 -0.01 -0.00 14 8 0.11 -0.01 0.09 0.05 0.10 0.07 -0.05 -0.06 -0.05 15 6 -0.01 0.00 0.01 -0.02 -0.01 -0.03 0.00 -0.00 0.02 16 6 -0.01 0.03 -0.02 -0.01 -0.08 0.04 -0.00 0.04 -0.01 17 6 -0.01 0.03 -0.03 -0.02 -0.10 0.08 0.01 0.05 -0.03 18 6 -0.01 0.02 -0.01 -0.03 -0.08 0.02 0.01 0.04 -0.01 19 6 -0.01 0.02 -0.03 -0.01 -0.08 0.06 0.01 0.03 -0.03 20 6 -0.01 0.01 -0.01 -0.01 -0.05 0.02 -0.00 0.01 -0.00 21 1 -0.01 0.01 -0.01 -0.01 -0.05 0.01 -0.00 0.01 -0.00 22 1 -0.01 0.02 -0.04 -0.02 -0.09 0.09 0.01 0.03 -0.04 23 8 0.01 -0.00 0.06 -0.01 -0.02 -0.11 0.01 0.02 0.05 24 6 -0.01 0.03 0.01 0.10 -0.13 -0.07 -0.05 0.07 0.04 25 1 0.01 -0.02 0.10 0.13 0.02 -0.30 -0.06 -0.01 0.16 26 1 0.07 0.03 -0.09 -0.08 -0.17 0.14 0.04 0.08 -0.07 27 1 -0.12 0.08 -0.02 0.36 -0.32 -0.03 -0.17 0.17 0.02 28 1 -0.02 0.04 -0.05 -0.01 -0.11 0.10 0.00 0.06 -0.05 29 1 -0.02 0.04 -0.03 0.01 -0.11 0.06 -0.02 0.05 -0.01 30 1 -0.06 -0.07 0.10 0.01 -0.06 0.00 -0.02 0.04 -0.01 31 1 0.07 0.07 -0.05 -0.05 -0.01 -0.06 -0.03 -0.04 -0.02 32 1 0.02 0.03 -0.02 -0.07 0.08 0.06 0.00 -0.07 -0.01 33 8 0.18 -0.03 0.04 0.04 0.15 0.01 0.15 0.01 0.05 34 6 -0.07 -0.02 0.05 -0.03 0.09 -0.08 -0.03 -0.05 -0.03 35 1 0.14 -0.26 -0.06 0.05 -0.05 -0.11 0.13 -0.31 -0.11 36 1 -0.08 0.37 0.24 -0.02 0.18 -0.02 -0.03 0.20 0.10 37 1 -0.50 -0.15 -0.01 -0.16 0.09 -0.17 -0.35 -0.10 -0.16 38 1 0.08 -0.06 -0.09 0.01 0.07 0.04 -0.01 -0.11 -0.05 39 1 0.03 0.06 -0.02 0.07 -0.09 0.03 0.05 -0.05 0.03 40 1 -0.04 0.02 -0.01 0.07 -0.09 -0.09 0.00 -0.07 -0.03 41 6 -0.01 -0.04 -0.01 -0.04 0.03 0.04 -0.02 0.04 0.04 42 6 -0.03 -0.04 -0.01 -0.05 0.04 0.04 -0.02 0.05 0.04 43 6 -0.04 -0.05 -0.01 -0.05 0.02 0.02 -0.02 0.08 0.03 44 6 -0.05 -0.06 -0.01 -0.07 -0.00 0.03 -0.01 0.08 0.03 45 6 -0.03 -0.06 -0.01 -0.07 0.00 0.02 -0.02 0.08 0.03 46 6 -0.03 -0.06 -0.01 -0.07 0.02 0.03 -0.01 0.07 0.03 47 1 -0.05 -0.05 -0.00 -0.09 0.03 0.04 0.01 0.07 0.02 48 1 -0.03 -0.06 -0.01 -0.08 0.01 0.01 -0.01 0.09 0.03 49 8 -0.05 -0.02 0.02 -0.06 -0.06 0.02 0.01 -0.01 0.01 50 6 -0.15 -0.01 0.07 -0.01 -0.06 -0.03 0.17 -0.04 -0.11 51 1 -0.19 -0.04 0.07 0.02 -0.05 -0.06 0.27 0.01 -0.17 52 1 -0.19 -0.03 0.08 -0.02 -0.02 -0.03 0.20 0.04 -0.12 53 1 -0.14 0.07 0.11 -0.01 -0.12 -0.02 0.18 -0.21 -0.13 54 1 -0.04 -0.06 -0.01 -0.03 0.02 0.01 -0.02 0.08 0.03 55 1 -0.04 -0.05 -0.01 -0.05 0.03 0.04 -0.02 0.05 0.04 56 1 0.02 -0.01 0.02 -0.10 -0.07 -0.05 -0.07 -0.10 -0.01 57 1 -0.02 0.05 -0.05 0.12 0.03 -0.07 0.04 0.00 -0.05 19 20 21 A A A Frequencies -- 217.0715 239.3822 249.5678 Red. masses -- 3.4914 2.7320 1.2940 Frc consts -- 0.0969 0.0922 0.0475 IR Inten -- 1.6208 1.4908 0.1382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 -0.04 0.02 0.01 0.01 -0.01 2 8 0.01 0.03 0.06 -0.08 0.04 -0.01 0.02 -0.00 -0.01 3 6 0.03 -0.05 0.08 -0.03 0.00 -0.05 0.01 0.00 0.00 4 8 -0.05 -0.09 0.04 -0.04 -0.04 -0.10 0.01 0.01 0.01 5 6 -0.11 -0.01 0.01 -0.04 0.04 0.01 0.01 -0.00 -0.01 6 6 -0.07 0.02 -0.02 -0.05 -0.03 0.04 0.01 0.01 -0.01 7 1 -0.04 0.04 -0.02 -0.04 -0.05 0.08 -0.00 0.01 -0.02 8 8 -0.07 -0.01 -0.06 -0.08 0.00 -0.01 0.01 0.02 0.00 9 6 -0.03 -0.03 -0.07 -0.02 -0.02 -0.05 -0.01 0.03 0.02 10 6 0.02 0.02 -0.01 0.01 0.00 -0.03 -0.01 0.01 0.01 11 6 0.02 0.02 -0.04 0.02 -0.02 0.01 -0.00 0.00 -0.00 12 8 -0.04 -0.02 -0.08 0.09 0.06 0.11 -0.01 -0.01 -0.02 13 6 -0.01 -0.02 0.06 0.07 0.02 0.05 -0.00 0.00 0.01 14 8 0.13 0.06 0.17 0.07 0.03 0.05 -0.02 -0.01 -0.01 15 6 0.00 -0.00 0.00 0.03 0.00 0.04 0.02 -0.02 0.05 16 6 0.00 -0.02 0.00 0.01 -0.03 -0.00 0.01 -0.02 0.02 17 6 -0.01 -0.02 0.00 -0.04 -0.03 -0.02 -0.01 -0.01 -0.02 18 6 -0.00 -0.02 -0.00 -0.05 -0.02 -0.01 -0.01 -0.00 -0.03 19 6 -0.00 -0.01 -0.00 -0.04 0.01 -0.00 0.00 -0.01 0.00 20 6 0.00 -0.01 0.00 0.01 0.01 0.04 0.02 -0.02 0.06 21 1 0.00 -0.01 -0.00 0.02 0.03 0.06 0.03 -0.03 0.08 22 1 -0.01 -0.01 0.00 -0.06 0.03 -0.01 -0.02 0.02 -0.03 23 8 -0.00 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.03 24 6 0.01 -0.03 -0.02 0.08 -0.08 -0.06 0.01 -0.02 -0.02 25 1 0.02 -0.02 -0.03 0.23 -0.11 0.15 0.15 -0.22 0.49 26 1 0.00 -0.04 -0.01 0.20 -0.20 -0.26 0.28 -0.20 -0.45 27 1 0.02 -0.05 -0.02 -0.09 0.00 -0.10 -0.38 0.32 -0.06 28 1 -0.01 -0.02 -0.00 -0.05 -0.05 -0.04 -0.01 -0.00 -0.04 29 1 0.01 -0.02 -0.00 0.04 -0.05 -0.02 0.02 -0.02 0.00 30 1 -0.10 -0.11 0.13 0.11 0.00 0.04 -0.02 0.05 0.01 31 1 0.03 0.02 -0.03 0.03 0.01 0.00 -0.01 -0.01 -0.00 32 1 -0.09 0.13 -0.04 -0.04 0.06 -0.04 0.01 -0.01 0.01 33 8 -0.04 -0.05 -0.04 0.01 -0.02 -0.02 -0.04 0.03 -0.00 34 6 0.00 0.03 0.06 -0.00 0.01 0.03 0.00 0.02 -0.03 35 1 -0.03 0.15 0.06 0.00 0.03 0.01 -0.00 0.02 -0.03 36 1 0.00 -0.00 0.05 -0.01 0.05 0.04 0.01 -0.03 -0.03 37 1 0.07 -0.01 0.15 -0.03 -0.02 0.06 0.04 0.04 -0.05 38 1 -0.05 -0.01 -0.11 -0.04 -0.03 -0.09 -0.00 0.04 0.04 39 1 -0.09 0.04 -0.03 0.00 0.12 -0.04 0.01 -0.02 0.01 40 1 -0.19 -0.01 0.03 -0.04 0.09 0.09 0.02 -0.02 -0.03 41 6 0.04 -0.03 0.06 -0.03 0.01 -0.05 0.01 0.00 0.02 42 6 0.02 -0.00 0.01 -0.02 0.01 -0.04 0.01 -0.00 0.02 43 6 -0.01 0.05 -0.06 0.00 0.01 0.03 0.00 -0.00 -0.00 44 6 0.01 0.06 -0.04 0.02 0.02 0.03 -0.01 -0.01 -0.01 45 6 -0.01 0.08 -0.08 0.03 0.01 0.04 -0.01 -0.01 -0.00 46 6 0.02 0.03 -0.03 0.01 0.01 -0.01 -0.00 -0.00 0.01 47 1 0.04 0.04 -0.06 0.03 0.01 -0.02 -0.01 -0.00 0.01 48 1 -0.02 0.10 -0.11 0.05 0.01 0.06 -0.01 -0.01 -0.01 49 8 0.07 -0.01 0.06 0.01 0.02 -0.01 -0.01 -0.00 -0.01 50 6 0.10 0.02 -0.05 0.07 0.00 -0.03 -0.03 -0.00 0.01 51 1 0.30 0.01 -0.42 -0.10 0.01 0.30 0.04 -0.00 -0.11 52 1 -0.23 0.24 -0.04 0.45 -0.13 -0.05 -0.17 0.04 0.02 53 1 0.25 -0.19 0.25 -0.10 0.11 -0.37 0.04 -0.04 0.14 54 1 -0.05 0.07 -0.08 0.00 -0.01 0.06 0.00 -0.00 -0.01 55 1 0.02 -0.01 0.02 -0.04 0.01 -0.05 0.02 -0.00 0.02 56 1 0.06 -0.05 0.11 0.00 -0.01 0.01 -0.01 0.01 -0.01 57 1 -0.04 0.04 -0.04 -0.07 -0.06 0.02 0.02 0.02 -0.01 22 23 24 A A A Frequencies -- 264.4764 280.3684 283.2494 Red. masses -- 1.6636 4.0630 3.7470 Frc consts -- 0.0686 0.1882 0.1771 IR Inten -- 2.3408 4.5714 4.5115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 -0.02 -0.04 0.03 0.03 0.02 -0.00 2 8 0.04 -0.04 0.04 -0.04 -0.00 0.00 0.02 0.01 -0.03 3 6 0.02 -0.02 0.05 -0.06 0.07 -0.01 0.04 -0.05 -0.03 4 8 0.01 0.00 0.08 -0.07 0.11 0.06 0.04 -0.08 -0.09 5 6 0.00 -0.05 0.01 0.00 -0.15 -0.05 -0.02 0.15 0.03 6 6 -0.01 0.02 -0.01 -0.04 -0.07 -0.04 0.04 0.04 0.03 7 1 -0.02 0.03 -0.05 -0.14 -0.10 -0.09 0.13 0.06 0.08 8 8 -0.00 0.00 -0.01 -0.09 0.05 -0.03 0.05 -0.03 -0.02 9 6 0.00 0.01 -0.01 -0.03 -0.00 -0.06 0.02 0.02 -0.02 10 6 0.01 0.01 0.00 -0.05 0.02 -0.01 0.03 0.03 0.00 11 6 0.00 0.03 -0.00 -0.04 0.02 0.03 0.01 0.06 0.02 12 8 -0.04 -0.02 -0.06 -0.00 0.08 0.16 -0.01 0.09 0.12 13 6 -0.03 -0.01 -0.00 -0.02 -0.01 0.05 -0.04 -0.03 0.02 14 8 0.01 0.00 0.02 -0.03 0.01 0.07 -0.01 -0.02 0.03 15 6 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.06 -0.05 -0.01 16 6 -0.01 0.00 0.01 0.00 -0.02 -0.00 -0.04 -0.01 0.01 17 6 0.01 0.00 0.00 0.06 -0.02 -0.01 0.07 0.01 0.01 18 6 0.02 -0.00 -0.01 0.10 -0.05 -0.04 0.12 -0.03 -0.04 19 6 0.02 -0.02 0.00 0.10 -0.05 -0.04 0.11 -0.08 -0.04 20 6 0.00 -0.03 0.00 0.04 -0.07 -0.03 0.01 -0.11 -0.03 21 1 -0.00 -0.04 -0.01 0.03 -0.13 -0.04 -0.01 -0.19 -0.05 22 1 0.03 -0.02 -0.01 0.10 -0.06 -0.05 0.14 -0.10 -0.06 23 8 0.00 -0.00 -0.02 0.03 -0.08 -0.05 0.05 -0.06 -0.06 24 6 -0.03 0.02 0.01 -0.10 0.01 0.03 -0.13 0.07 0.06 25 1 -0.04 -0.04 0.11 -0.21 -0.08 0.04 -0.28 -0.08 0.13 26 1 0.01 0.01 -0.05 -0.08 0.08 0.04 -0.09 0.15 0.05 27 1 -0.10 0.11 0.02 -0.10 0.10 0.06 -0.17 0.24 0.10 28 1 0.02 0.02 0.01 0.08 0.04 0.01 0.10 0.09 0.04 29 1 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.07 0.02 0.04 30 1 -0.06 -0.02 0.02 0.02 -0.06 0.03 0.01 -0.09 -0.00 31 1 0.01 0.03 0.01 -0.05 0.05 -0.00 -0.00 0.10 -0.02 32 1 0.01 0.02 -0.01 -0.07 0.08 -0.04 0.05 0.03 -0.01 33 8 -0.01 0.01 -0.02 0.10 0.03 -0.02 -0.06 0.01 -0.05 34 6 -0.00 0.02 0.00 -0.03 0.08 0.03 -0.01 0.05 0.00 35 1 -0.01 0.04 0.00 -0.01 0.05 0.02 -0.03 0.15 0.00 36 1 -0.00 0.03 0.00 -0.05 0.24 0.04 -0.00 0.01 -0.00 37 1 0.00 0.02 0.02 -0.15 0.00 0.08 0.05 0.04 0.06 38 1 -0.00 0.01 -0.02 -0.03 -0.09 -0.10 0.03 0.07 0.00 39 1 -0.01 -0.11 0.06 -0.09 -0.37 0.11 0.05 0.36 -0.13 40 1 0.01 -0.10 -0.06 0.18 -0.22 -0.23 -0.15 0.24 0.22 41 6 0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.00 -0.02 -0.01 42 6 -0.02 0.03 -0.06 0.06 0.01 -0.02 -0.06 -0.02 0.02 43 6 -0.02 0.02 -0.05 0.08 -0.03 -0.02 -0.07 0.02 0.04 44 6 0.00 0.00 -0.01 0.07 -0.02 -0.03 -0.06 0.02 0.04 45 6 -0.02 0.02 -0.04 0.04 -0.03 0.00 -0.02 0.02 0.02 46 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.01 -0.02 -0.00 47 1 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 48 1 -0.02 0.02 -0.05 0.01 -0.07 0.01 0.01 0.05 0.03 49 8 0.04 -0.03 0.06 0.05 0.04 -0.05 -0.06 -0.02 0.02 50 6 0.00 0.00 0.01 -0.02 0.05 0.03 0.03 -0.05 -0.04 51 1 -0.30 -0.05 0.43 0.02 0.04 -0.07 0.07 -0.02 -0.04 52 1 0.49 -0.14 -0.02 -0.20 0.05 0.05 0.08 -0.02 -0.04 53 1 -0.23 0.23 -0.45 0.05 0.07 0.20 0.02 -0.13 -0.08 54 1 -0.01 0.01 -0.03 0.08 -0.03 -0.02 -0.07 0.02 0.04 55 1 -0.03 0.04 -0.07 0.09 0.04 -0.02 -0.09 -0.05 0.02 56 1 0.01 -0.00 0.02 -0.06 0.12 -0.07 0.04 -0.09 0.02 57 1 0.03 0.05 0.01 -0.01 -0.07 0.07 0.05 0.03 0.00 25 26 27 A A A Frequencies -- 307.2749 319.5410 328.2808 Red. masses -- 4.2812 4.1795 3.5462 Frc consts -- 0.2382 0.2514 0.2252 IR Inten -- 0.9670 4.0772 1.7302 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 -0.06 -0.01 0.09 0.03 0.02 -0.12 -0.03 2 8 0.08 0.02 -0.03 0.02 -0.02 -0.02 -0.01 0.03 0.03 3 6 0.03 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 0.06 4 8 0.01 -0.06 -0.07 0.01 0.04 0.05 0.03 -0.09 -0.04 5 6 -0.02 0.03 -0.02 0.02 -0.01 -0.00 -0.03 0.08 0.03 6 6 -0.04 0.02 -0.00 0.01 0.07 -0.02 0.06 -0.09 0.01 7 1 -0.11 -0.06 0.05 0.02 0.13 -0.08 0.13 -0.12 0.11 8 8 -0.11 0.16 -0.01 0.04 0.01 -0.03 0.05 -0.07 -0.02 9 6 -0.08 0.01 0.02 0.01 0.03 -0.02 0.02 0.01 -0.03 10 6 0.02 -0.04 -0.03 0.00 0.01 0.00 -0.10 -0.00 0.01 11 6 0.04 -0.02 -0.03 -0.02 0.06 0.05 -0.06 -0.09 -0.02 12 8 0.02 0.01 0.07 -0.07 -0.01 0.01 -0.04 -0.07 -0.00 13 6 0.02 -0.03 0.07 -0.02 0.02 0.11 -0.03 0.00 0.01 14 8 0.03 -0.06 0.02 -0.07 -0.07 -0.01 -0.10 -0.01 -0.01 15 6 0.01 -0.05 0.09 0.11 -0.02 0.20 0.03 0.01 0.03 16 6 -0.01 -0.01 0.03 0.08 -0.03 0.04 0.02 -0.00 0.01 17 6 -0.01 0.03 -0.08 -0.02 0.02 -0.17 -0.01 0.00 -0.03 18 6 0.01 0.01 -0.05 -0.02 -0.00 -0.11 -0.02 0.00 -0.01 19 6 -0.00 0.01 -0.08 -0.01 0.08 -0.13 -0.01 0.02 -0.02 20 6 -0.00 -0.02 0.00 0.08 0.03 0.03 0.02 0.02 0.01 21 1 -0.01 -0.04 -0.00 0.08 0.05 0.02 0.03 0.03 0.02 22 1 0.00 0.01 -0.09 -0.05 0.12 -0.14 -0.03 0.04 -0.02 23 8 0.03 -0.04 0.06 0.01 -0.12 0.11 -0.01 -0.01 0.02 24 6 -0.02 0.01 0.02 0.01 -0.11 -0.03 0.01 -0.03 -0.01 25 1 -0.09 0.07 -0.17 -0.02 0.05 -0.34 0.03 0.01 -0.06 26 1 -0.09 0.12 0.16 -0.10 0.03 0.17 -0.01 -0.02 0.01 27 1 0.09 -0.12 0.02 0.17 -0.38 -0.06 0.04 -0.09 -0.02 28 1 -0.02 0.07 -0.11 -0.05 0.05 -0.27 -0.02 -0.01 -0.04 29 1 -0.01 -0.01 0.04 0.13 -0.08 0.03 0.04 -0.02 0.00 30 1 0.03 -0.00 0.06 -0.08 0.17 0.12 -0.04 0.06 0.01 31 1 0.01 0.01 -0.07 0.01 0.07 0.07 -0.14 -0.14 -0.06 32 1 0.03 -0.02 -0.04 0.07 -0.00 -0.02 -0.11 -0.03 0.04 33 8 -0.13 -0.03 0.05 -0.03 0.03 -0.04 0.09 0.08 -0.08 34 6 0.04 -0.12 -0.07 -0.01 0.07 -0.01 -0.05 0.18 0.03 35 1 0.07 -0.15 -0.09 -0.02 0.11 -0.01 -0.08 0.23 0.04 36 1 0.09 -0.32 -0.04 -0.01 0.07 -0.01 -0.09 0.37 0.02 37 1 0.14 -0.00 -0.20 0.00 0.04 0.03 -0.13 0.06 0.16 38 1 -0.09 0.08 0.01 0.03 0.03 0.01 0.05 -0.09 0.01 39 1 0.03 0.10 -0.06 0.01 -0.09 0.07 -0.02 0.28 -0.18 40 1 -0.06 0.05 0.03 0.04 -0.07 -0.10 -0.14 0.20 0.25 41 6 0.02 0.09 0.09 0.00 -0.05 -0.04 0.02 0.05 0.08 42 6 0.07 0.10 0.02 -0.05 -0.05 -0.01 0.05 0.06 0.02 43 6 0.07 0.02 -0.07 -0.06 -0.00 0.04 0.05 0.02 -0.06 44 6 0.03 -0.04 -0.06 -0.04 0.02 0.04 0.03 -0.01 -0.05 45 6 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.02 0.00 -0.03 46 6 -0.04 0.06 0.06 0.02 -0.04 -0.03 -0.02 0.04 0.06 47 1 -0.11 0.07 0.11 0.05 -0.05 -0.05 -0.05 0.04 0.09 48 1 -0.11 -0.07 -0.06 0.05 0.06 0.01 -0.08 -0.04 -0.04 49 8 0.05 -0.05 -0.00 -0.05 0.00 0.02 0.05 -0.02 0.00 50 6 -0.12 0.00 0.07 0.05 -0.02 -0.03 -0.05 0.01 0.04 51 1 -0.26 -0.08 0.14 0.10 0.02 -0.05 -0.14 -0.04 0.08 52 1 -0.11 -0.07 0.07 0.08 0.01 -0.04 -0.04 -0.03 0.04 53 1 -0.15 0.19 0.05 0.04 -0.11 -0.06 -0.07 0.13 0.02 54 1 0.12 0.02 -0.11 -0.08 0.00 0.05 0.08 0.02 -0.08 55 1 0.13 0.17 0.02 -0.09 -0.10 -0.01 0.10 0.11 0.03 56 1 -0.03 -0.05 0.05 0.02 0.03 -0.07 0.00 -0.09 0.12 57 1 0.07 0.02 -0.09 0.05 0.13 0.03 -0.04 -0.19 -0.00 28 29 30 A A A Frequencies -- 343.3238 353.8436 400.1901 Red. masses -- 5.2503 5.4766 6.1449 Frc consts -- 0.3646 0.4040 0.5798 IR Inten -- 5.3639 6.3036 3.2146 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.10 0.05 -0.13 -0.06 -0.08 -0.05 -0.05 2 8 0.01 0.13 -0.03 -0.07 0.18 0.03 -0.06 -0.09 0.08 3 6 0.01 -0.00 0.05 -0.03 0.04 0.04 -0.05 -0.06 0.05 4 8 -0.09 -0.00 0.04 -0.07 0.05 0.05 -0.03 -0.10 0.02 5 6 -0.12 0.01 -0.10 -0.03 -0.04 -0.01 -0.10 0.00 -0.05 6 6 0.06 -0.02 -0.15 0.08 -0.12 -0.04 -0.03 -0.08 -0.05 7 1 0.05 -0.04 -0.13 0.01 -0.23 0.05 -0.02 -0.07 -0.05 8 8 0.10 0.04 -0.04 0.02 0.11 0.02 0.08 -0.16 0.14 9 6 0.02 -0.02 0.09 -0.01 0.11 0.06 0.04 0.06 0.12 10 6 -0.09 0.01 0.05 0.04 -0.04 -0.02 0.08 0.06 -0.00 11 6 -0.07 0.02 -0.04 0.07 -0.12 -0.08 0.01 0.12 -0.14 12 8 -0.02 0.11 0.13 0.08 -0.08 -0.02 -0.03 0.16 -0.11 13 6 -0.02 0.06 -0.00 0.06 -0.07 0.00 -0.02 0.09 -0.03 14 8 -0.12 0.03 -0.02 0.10 -0.04 -0.02 0.07 0.07 -0.06 15 6 0.04 0.07 -0.04 -0.06 -0.10 0.06 -0.03 -0.01 0.10 16 6 0.05 0.01 -0.04 -0.07 -0.03 0.06 -0.03 -0.03 0.11 17 6 0.03 -0.04 0.02 -0.04 0.05 -0.04 -0.02 0.05 -0.09 18 6 0.02 -0.04 0.01 -0.02 0.04 -0.03 0.03 -0.01 -0.09 19 6 0.04 0.02 0.02 -0.04 -0.04 -0.05 0.05 -0.01 -0.03 20 6 0.06 0.05 -0.01 -0.08 -0.08 0.02 0.00 -0.04 0.02 21 1 0.07 0.06 0.00 -0.08 -0.11 0.03 -0.03 -0.09 -0.02 22 1 0.01 0.05 0.04 -0.00 -0.07 -0.07 0.06 -0.03 -0.01 23 8 -0.03 -0.04 -0.04 0.05 0.04 0.06 0.03 -0.08 0.01 24 6 0.00 -0.08 -0.04 -0.01 0.11 0.05 -0.03 -0.04 -0.00 25 1 0.05 -0.07 0.01 -0.09 0.09 -0.02 -0.08 -0.05 -0.05 26 1 0.01 -0.13 -0.07 -0.02 0.19 0.11 -0.03 0.02 0.03 27 1 -0.02 -0.07 -0.04 0.02 0.09 0.06 -0.02 -0.06 -0.01 28 1 0.04 -0.06 0.05 -0.04 0.08 -0.06 -0.01 0.14 -0.11 29 1 0.08 -0.01 -0.07 -0.11 0.00 0.12 -0.02 -0.06 0.18 30 1 0.02 0.07 -0.03 0.08 -0.06 -0.01 -0.05 0.14 -0.02 31 1 -0.17 0.01 -0.12 0.02 -0.14 -0.12 0.01 0.19 -0.18 32 1 -0.10 -0.04 0.08 -0.01 -0.10 0.04 0.04 -0.06 0.09 33 8 0.07 -0.04 0.14 -0.04 0.15 0.03 0.03 0.06 0.13 34 6 0.03 -0.15 0.01 -0.00 0.10 -0.08 0.02 -0.05 -0.00 35 1 0.04 -0.31 0.03 0.00 0.04 -0.07 0.03 -0.18 0.02 36 1 0.02 -0.18 -0.01 0.01 0.04 -0.08 0.02 -0.11 -0.04 37 1 -0.01 -0.08 -0.12 0.02 0.16 -0.15 0.03 0.04 -0.13 38 1 0.06 -0.04 0.17 -0.01 0.16 0.09 -0.00 0.14 0.05 39 1 -0.24 0.04 -0.23 -0.15 -0.09 -0.07 -0.14 0.10 -0.19 40 1 -0.21 0.04 -0.01 0.02 -0.00 0.03 -0.23 0.04 0.07 41 6 0.06 -0.10 0.10 0.01 -0.11 -0.01 -0.09 0.06 -0.04 42 6 -0.00 -0.06 0.03 -0.03 -0.10 -0.02 0.00 0.03 -0.03 43 6 -0.07 0.02 -0.06 -0.07 -0.02 -0.00 0.05 -0.04 -0.02 44 6 -0.04 0.04 -0.05 -0.03 0.03 0.00 0.09 -0.05 0.02 45 6 -0.04 0.05 -0.09 0.01 0.01 -0.03 0.03 -0.05 0.09 46 6 0.05 -0.06 0.04 0.04 -0.08 -0.03 -0.09 0.09 -0.06 47 1 0.08 -0.08 0.04 0.09 -0.09 -0.06 -0.12 0.12 -0.13 48 1 -0.04 0.10 -0.14 0.05 0.06 -0.04 -0.01 -0.14 0.13 49 8 0.02 -0.02 0.09 -0.01 0.03 0.05 0.05 0.05 -0.07 50 6 0.04 0.00 -0.01 0.08 0.02 -0.03 0.03 0.06 0.01 51 1 -0.03 -0.02 0.07 0.11 0.05 -0.02 0.04 0.06 -0.01 52 1 0.20 0.02 -0.02 0.16 0.06 -0.04 -0.04 0.02 0.02 53 1 -0.03 0.02 -0.16 0.05 -0.06 -0.10 0.05 0.07 0.07 54 1 -0.09 0.04 -0.06 -0.11 -0.01 0.02 0.04 -0.03 -0.05 55 1 -0.02 -0.09 0.03 -0.07 -0.15 -0.02 0.06 0.09 -0.02 56 1 0.05 0.03 0.04 0.07 0.09 0.06 -0.07 -0.11 0.09 57 1 -0.02 -0.09 -0.04 -0.13 -0.29 -0.03 -0.11 -0.09 -0.02 31 32 33 A A A Frequencies -- 410.8373 424.9189 428.4479 Red. masses -- 5.1656 3.2540 3.5650 Frc consts -- 0.5137 0.3462 0.3856 IR Inten -- 3.2649 0.6247 1.5774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.03 0.01 0.01 0.00 -0.01 -0.06 -0.01 2 8 -0.02 -0.06 -0.13 0.02 0.02 -0.00 -0.02 0.01 0.08 3 6 -0.07 0.02 -0.11 0.02 0.00 0.00 0.03 0.00 0.04 4 8 -0.13 0.03 -0.13 0.01 0.00 0.01 0.10 0.01 0.05 5 6 -0.05 -0.04 -0.03 0.00 0.00 -0.00 0.06 0.03 0.02 6 6 -0.07 0.03 0.03 0.01 0.02 -0.01 0.02 -0.03 0.01 7 1 -0.03 0.11 -0.05 0.01 0.02 -0.01 0.01 -0.08 0.06 8 8 0.03 -0.16 0.10 -0.01 0.02 -0.04 -0.03 0.05 -0.02 9 6 0.02 -0.00 0.05 -0.01 -0.02 -0.02 -0.01 -0.00 -0.03 10 6 0.07 0.02 0.06 -0.04 0.00 0.01 -0.03 0.00 -0.05 11 6 0.03 0.04 0.06 -0.01 -0.02 0.03 -0.02 -0.01 -0.06 12 8 0.06 0.01 -0.02 0.02 -0.02 0.02 -0.03 0.03 -0.02 13 6 0.05 0.00 -0.04 0.01 -0.00 -0.02 -0.03 0.02 0.00 14 8 0.04 0.02 -0.03 -0.02 0.03 0.01 0.00 0.03 0.01 15 6 -0.01 -0.04 0.02 -0.00 -0.00 -0.03 -0.01 0.02 0.00 16 6 -0.01 -0.05 0.07 0.05 -0.08 0.19 0.00 -0.00 0.05 17 6 -0.03 0.02 -0.07 -0.05 0.07 -0.19 -0.01 0.03 -0.04 18 6 -0.01 0.01 -0.03 -0.01 0.01 -0.01 0.02 -0.01 -0.01 19 6 -0.01 -0.04 0.02 0.04 -0.08 0.20 0.03 -0.01 0.05 20 6 -0.03 -0.02 -0.02 -0.05 0.07 -0.18 -0.00 0.02 -0.05 21 1 -0.04 -0.01 -0.05 -0.09 0.15 -0.35 -0.02 0.02 -0.10 22 1 0.01 -0.06 0.07 0.10 -0.17 0.40 0.05 -0.03 0.10 23 8 0.03 0.01 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 24 6 0.00 0.04 0.02 0.00 0.02 0.00 -0.01 -0.03 -0.01 25 1 -0.03 0.02 0.01 0.02 -0.02 0.07 0.00 -0.03 0.01 26 1 0.01 0.08 0.02 0.04 0.01 -0.05 -0.00 -0.04 -0.03 27 1 -0.00 0.06 0.02 -0.05 0.06 -0.01 -0.02 -0.03 -0.02 28 1 -0.04 0.04 -0.11 -0.09 0.12 -0.33 -0.01 0.07 -0.07 29 1 0.00 -0.07 0.15 0.11 -0.18 0.42 0.02 -0.03 0.10 30 1 0.08 0.01 -0.05 0.04 -0.03 -0.03 -0.04 0.02 0.01 31 1 0.08 0.02 0.13 -0.03 -0.06 0.03 -0.04 0.02 -0.10 32 1 0.11 -0.02 0.07 -0.05 0.04 -0.00 -0.09 0.02 -0.04 33 8 0.02 0.03 -0.01 0.01 -0.03 -0.01 -0.01 -0.03 0.02 34 6 -0.01 0.06 0.00 -0.00 -0.02 0.01 0.01 -0.04 0.01 35 1 -0.02 0.07 0.01 -0.00 -0.01 0.01 0.01 -0.06 0.00 36 1 -0.02 0.09 -0.01 -0.00 0.00 0.01 0.01 -0.06 0.01 37 1 -0.02 0.03 0.04 -0.01 -0.03 0.03 0.01 -0.03 -0.02 38 1 0.00 -0.01 0.01 0.01 -0.05 0.01 -0.01 0.01 -0.03 39 1 -0.01 -0.12 0.10 0.00 0.00 0.00 0.06 0.08 -0.04 40 1 0.06 -0.08 -0.13 0.00 -0.00 -0.00 0.03 0.06 0.08 41 6 0.03 -0.03 0.12 0.01 -0.00 -0.00 -0.01 0.01 -0.05 42 6 0.01 0.02 0.02 0.02 -0.02 0.04 -0.09 0.08 -0.18 43 6 0.03 -0.02 0.02 -0.03 0.03 -0.04 0.09 -0.09 0.19 44 6 -0.03 0.05 -0.12 -0.01 0.00 0.01 0.00 -0.01 0.03 45 6 -0.10 0.09 -0.18 0.03 -0.02 0.05 -0.06 0.06 -0.13 46 6 0.09 -0.07 0.22 -0.02 0.02 -0.06 0.07 -0.07 0.12 47 1 0.16 -0.15 0.40 -0.05 0.05 -0.11 0.16 -0.16 0.29 48 1 -0.17 0.11 -0.28 0.06 -0.03 0.09 -0.11 0.14 -0.26 49 8 0.06 -0.03 0.06 -0.01 -0.01 0.00 -0.02 0.01 -0.02 50 6 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 51 1 -0.06 -0.04 0.01 -0.02 -0.01 0.02 0.05 0.01 -0.07 52 1 0.03 0.04 0.01 0.01 -0.02 -0.00 -0.07 0.02 -0.01 53 1 -0.02 0.06 -0.02 -0.02 -0.01 -0.02 0.04 -0.05 0.07 54 1 0.09 -0.07 0.11 -0.05 0.06 -0.09 0.16 -0.17 0.35 55 1 0.01 0.07 -0.04 0.04 -0.06 0.09 -0.20 0.16 -0.37 56 1 -0.13 0.04 -0.19 0.02 0.01 0.01 0.06 -0.01 0.08 57 1 0.06 0.17 0.01 0.02 0.02 0.00 -0.07 -0.11 -0.00 34 35 36 A A A Frequencies -- 449.3373 460.0493 467.7604 Red. masses -- 4.8078 4.9384 4.3642 Frc consts -- 0.5719 0.6158 0.5626 IR Inten -- 1.6515 2.4774 3.7478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.00 -0.03 0.04 0.02 -0.05 0.04 -0.05 2 8 -0.06 0.01 0.01 0.02 -0.01 0.04 -0.02 -0.03 -0.02 3 6 0.01 0.06 -0.04 0.08 -0.00 0.01 -0.07 -0.04 0.03 4 8 0.09 0.11 -0.03 0.04 0.01 0.04 0.08 -0.02 0.02 5 6 0.17 0.03 0.08 -0.02 0.02 -0.07 0.08 0.03 0.07 6 6 0.00 -0.08 0.13 -0.02 0.04 -0.08 0.03 0.15 0.03 7 1 -0.02 -0.15 0.21 -0.02 0.08 -0.13 0.12 0.21 0.02 8 8 -0.08 -0.02 0.06 -0.01 -0.03 -0.06 0.06 0.05 -0.07 9 6 -0.02 -0.02 -0.05 -0.05 -0.06 -0.01 0.03 -0.02 -0.03 10 6 -0.03 0.03 -0.09 -0.14 0.06 0.05 -0.11 -0.00 -0.02 11 6 -0.03 0.01 -0.10 -0.04 -0.04 0.05 -0.05 -0.07 -0.04 12 8 -0.04 0.06 -0.09 0.12 -0.01 -0.03 0.06 0.02 0.03 13 6 -0.04 0.09 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.03 14 8 0.04 0.08 -0.02 -0.03 0.17 -0.01 -0.01 0.07 0.00 15 6 -0.05 0.04 0.04 -0.03 -0.04 0.02 -0.01 -0.01 0.00 16 6 -0.06 0.03 0.05 -0.05 -0.09 0.05 -0.02 -0.04 0.02 17 6 0.00 0.05 0.01 -0.05 -0.04 -0.01 -0.02 -0.02 -0.01 18 6 0.05 -0.01 -0.05 -0.05 0.01 -0.13 -0.02 0.00 -0.05 19 6 0.06 0.02 -0.03 -0.07 -0.03 -0.11 -0.03 -0.02 -0.03 20 6 0.00 -0.01 0.03 -0.01 -0.12 0.14 -0.01 -0.04 0.05 21 1 -0.01 -0.10 0.03 0.02 -0.19 0.28 0.01 -0.07 0.11 22 1 0.06 0.01 -0.04 -0.07 -0.04 -0.08 -0.03 -0.02 -0.01 23 8 -0.01 -0.07 -0.01 0.11 -0.00 0.04 0.05 -0.00 0.01 24 6 -0.03 -0.08 -0.02 0.02 0.10 0.05 0.01 0.05 0.02 25 1 -0.03 -0.07 -0.04 -0.12 0.04 -0.02 -0.05 0.02 -0.00 26 1 -0.03 -0.08 -0.02 0.01 0.23 0.11 0.01 0.10 0.04 27 1 -0.03 -0.10 -0.03 0.03 0.13 0.06 0.01 0.07 0.03 28 1 0.03 0.13 0.05 -0.03 -0.08 0.09 -0.02 -0.04 0.03 29 1 -0.06 0.04 0.06 -0.02 -0.12 0.12 -0.00 -0.06 0.05 30 1 -0.08 0.11 0.00 0.16 0.08 -0.13 0.09 0.02 -0.05 31 1 -0.04 0.06 -0.14 -0.07 -0.18 0.12 -0.08 -0.12 -0.04 32 1 -0.12 0.04 -0.06 -0.18 0.11 0.03 -0.19 0.01 -0.00 33 8 0.00 -0.05 0.01 0.07 -0.05 0.01 -0.01 -0.05 -0.02 34 6 0.01 -0.06 0.02 0.00 -0.05 0.04 -0.00 -0.04 0.02 35 1 0.02 -0.05 0.01 -0.00 -0.07 0.05 -0.00 -0.00 0.01 36 1 0.02 -0.07 0.03 -0.01 0.01 0.03 -0.00 -0.03 0.02 37 1 0.02 -0.05 0.01 -0.04 -0.08 0.06 -0.00 -0.05 0.04 38 1 -0.05 -0.00 -0.11 -0.01 -0.17 0.04 0.07 -0.05 0.06 39 1 0.22 0.00 0.15 -0.04 0.04 -0.11 0.20 0.01 0.19 40 1 0.32 0.06 0.05 -0.08 0.02 -0.05 0.04 -0.06 -0.06 41 6 0.06 -0.04 0.03 0.07 0.01 -0.04 -0.10 -0.00 0.05 42 6 0.08 -0.09 0.16 0.01 0.03 -0.02 -0.02 -0.04 0.03 43 6 -0.07 0.08 -0.09 0.01 0.08 0.05 -0.02 -0.13 -0.08 44 6 -0.08 0.07 -0.09 -0.02 0.04 0.06 0.02 -0.07 -0.08 45 6 0.01 0.02 -0.01 0.04 0.06 0.01 -0.07 -0.10 -0.02 46 6 0.06 -0.05 0.03 0.07 0.02 -0.04 -0.11 -0.03 0.07 47 1 0.09 -0.07 0.07 0.08 0.02 -0.07 -0.14 -0.03 0.12 48 1 0.09 0.02 0.07 0.11 0.14 0.01 -0.17 -0.24 -0.00 49 8 -0.00 -0.05 0.07 -0.04 -0.08 -0.03 0.05 0.12 0.05 50 6 -0.02 -0.04 0.00 -0.09 -0.10 -0.00 0.15 0.16 0.01 51 1 -0.07 -0.07 0.04 -0.12 -0.12 0.00 0.21 0.20 -0.01 52 1 0.05 -0.02 -0.00 -0.14 -0.13 0.00 0.23 0.21 -0.01 53 1 -0.06 -0.01 -0.07 -0.08 -0.03 0.04 0.13 0.03 -0.06 54 1 -0.08 0.08 -0.09 -0.01 0.08 0.06 0.03 -0.14 -0.08 55 1 0.13 -0.20 0.31 -0.05 -0.01 -0.04 0.07 0.02 0.07 56 1 0.04 0.09 -0.05 0.12 0.03 0.01 -0.14 -0.10 0.04 57 1 -0.09 -0.15 0.00 -0.01 0.06 0.01 -0.08 0.11 -0.16 37 38 39 A A A Frequencies -- 489.4971 502.6812 510.3525 Red. masses -- 5.0846 3.6724 3.8373 Frc consts -- 0.7178 0.5467 0.5889 IR Inten -- 8.3577 7.2084 0.7699 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.06 -0.08 0.05 -0.08 0.04 -0.02 -0.08 2 8 0.10 0.11 -0.11 -0.04 0.01 -0.03 -0.00 0.10 -0.10 3 6 -0.01 0.01 -0.03 -0.02 -0.05 0.01 -0.04 -0.03 -0.01 4 8 -0.13 -0.04 -0.05 -0.01 -0.04 0.06 -0.07 -0.05 0.02 5 6 -0.05 -0.07 0.13 -0.01 -0.03 0.05 0.01 -0.09 0.21 6 6 0.08 -0.09 0.07 -0.02 0.17 0.01 0.04 0.03 0.14 7 1 0.11 -0.13 0.15 0.07 0.24 -0.03 0.13 0.01 0.24 8 8 0.00 0.04 -0.07 0.06 -0.02 0.00 0.03 -0.02 0.02 9 6 0.00 -0.02 -0.03 0.02 -0.00 0.04 0.04 0.01 -0.00 10 6 -0.00 0.08 0.06 -0.05 -0.07 -0.01 -0.01 0.01 -0.03 11 6 0.04 0.02 0.14 -0.01 -0.13 -0.08 -0.03 0.02 -0.11 12 8 0.02 -0.09 -0.11 0.10 -0.02 0.05 -0.07 0.08 0.01 13 6 -0.00 0.06 -0.05 0.06 0.00 0.01 -0.05 0.02 -0.00 14 8 -0.04 0.10 -0.03 0.03 -0.02 -0.02 -0.02 0.00 0.01 15 6 -0.08 0.04 0.02 -0.07 0.01 0.03 0.05 0.01 -0.02 16 6 -0.09 0.06 0.08 -0.08 0.08 0.03 0.06 -0.06 -0.03 17 6 0.02 0.09 0.03 0.05 0.10 0.03 -0.05 -0.08 -0.03 18 6 0.06 0.04 -0.06 0.08 0.03 0.03 -0.06 -0.04 -0.02 19 6 0.07 0.04 -0.03 0.08 0.04 0.01 -0.06 -0.03 0.00 20 6 -0.03 -0.03 0.05 -0.06 0.00 -0.01 0.05 0.01 -0.00 21 1 -0.04 -0.15 0.08 -0.09 -0.06 -0.07 0.07 0.06 0.03 22 1 0.12 -0.02 -0.02 0.14 -0.01 -0.06 -0.12 0.02 0.06 23 8 -0.05 -0.07 0.01 -0.09 -0.03 -0.01 0.08 0.02 -0.01 24 6 -0.04 -0.12 -0.03 -0.04 -0.12 -0.04 0.03 0.09 0.03 25 1 0.02 -0.06 -0.05 0.07 -0.05 -0.03 -0.08 0.02 0.03 26 1 -0.04 -0.14 -0.05 -0.04 -0.20 -0.07 0.03 0.17 0.06 27 1 -0.04 -0.18 -0.05 -0.04 -0.19 -0.06 0.03 0.16 0.05 28 1 0.07 0.20 0.12 0.08 0.23 0.04 -0.07 -0.18 -0.04 29 1 -0.12 0.08 0.15 -0.16 0.15 0.04 0.13 -0.13 -0.05 30 1 0.02 0.10 -0.07 0.12 0.01 -0.02 -0.09 0.01 0.03 31 1 0.01 -0.08 0.19 -0.03 -0.16 -0.09 -0.10 0.07 -0.20 32 1 0.07 0.16 -0.02 -0.12 -0.13 0.05 -0.07 -0.02 0.01 33 8 0.02 -0.06 -0.01 -0.01 0.02 -0.02 -0.02 -0.02 -0.00 34 6 0.00 -0.06 0.03 -0.01 0.04 -0.01 0.00 -0.02 0.01 35 1 0.01 -0.05 0.02 -0.01 0.06 -0.01 0.00 -0.01 0.00 36 1 0.00 -0.04 0.03 -0.01 0.05 -0.01 0.01 -0.04 0.01 37 1 -0.00 -0.07 0.04 -0.01 0.02 0.01 0.02 -0.01 0.00 38 1 0.02 -0.06 -0.01 0.05 -0.02 0.09 0.04 0.05 0.00 39 1 -0.08 -0.09 0.12 0.08 -0.14 0.24 0.10 -0.21 0.42 40 1 0.06 -0.02 0.16 -0.04 -0.19 -0.17 0.13 -0.19 0.01 41 6 0.00 -0.01 0.04 -0.00 -0.02 0.01 0.01 -0.04 0.04 42 6 -0.04 0.03 -0.06 -0.00 0.00 -0.02 -0.02 0.01 -0.04 43 6 0.01 -0.05 0.01 0.01 0.04 0.02 0.01 0.03 0.02 44 6 0.04 -0.07 0.07 0.04 0.04 0.03 0.06 0.01 0.07 45 6 -0.01 -0.04 -0.00 0.03 0.07 0.02 0.02 0.06 0.02 46 6 -0.05 0.01 -0.04 0.03 0.04 -0.01 0.02 0.04 -0.03 47 1 -0.13 0.07 -0.13 0.07 0.04 -0.07 0.02 0.08 -0.15 48 1 -0.09 -0.02 -0.10 0.04 0.10 0.00 -0.00 0.12 -0.07 49 8 -0.02 0.05 -0.01 0.04 -0.06 -0.06 0.03 -0.04 -0.06 50 6 0.03 0.04 -0.00 -0.06 -0.05 0.00 -0.05 -0.04 -0.00 51 1 0.08 0.07 -0.01 -0.12 -0.10 0.01 -0.09 -0.07 0.01 52 1 0.04 0.04 -0.00 -0.13 -0.10 0.01 -0.11 -0.10 0.01 53 1 0.04 -0.02 -0.01 -0.04 0.06 0.06 -0.03 0.06 0.05 54 1 -0.01 -0.01 -0.08 -0.05 0.06 0.03 -0.08 0.08 -0.03 55 1 -0.09 0.11 -0.18 -0.02 0.01 -0.04 -0.07 0.05 -0.14 56 1 -0.04 0.01 -0.04 -0.01 -0.06 0.01 -0.04 -0.04 -0.01 57 1 0.27 -0.02 0.18 -0.16 0.14 -0.27 -0.00 -0.00 -0.14 40 41 42 A A A Frequencies -- 528.8542 534.1964 571.9901 Red. masses -- 3.1275 4.3680 2.8496 Frc consts -- 0.5154 0.7344 0.5493 IR Inten -- 7.2953 8.0511 5.8066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.04 -0.02 0.11 -0.08 -0.02 0.07 2 8 -0.00 -0.00 -0.01 -0.12 -0.08 -0.01 -0.08 -0.08 0.01 3 6 -0.00 -0.01 -0.01 -0.09 -0.08 -0.05 -0.04 -0.01 -0.03 4 8 -0.01 -0.01 -0.00 -0.03 -0.06 0.03 0.02 0.05 -0.04 5 6 -0.00 -0.00 0.01 -0.03 -0.01 0.06 0.06 0.05 -0.04 6 6 0.02 -0.01 -0.01 0.12 -0.03 -0.02 0.03 -0.01 -0.02 7 1 0.03 0.01 -0.01 0.18 0.00 -0.02 0.02 0.01 -0.06 8 8 0.01 0.01 -0.03 0.10 0.15 -0.14 0.03 0.05 -0.04 9 6 -0.01 0.00 -0.01 0.06 0.07 -0.04 0.01 0.03 -0.02 10 6 -0.03 0.02 -0.00 0.03 0.02 -0.05 0.00 -0.01 -0.05 11 6 -0.00 -0.01 0.03 -0.02 0.03 0.10 -0.03 0.01 0.04 12 8 0.04 -0.03 -0.05 -0.02 -0.03 -0.03 -0.00 -0.01 -0.00 13 6 0.05 0.08 0.06 -0.02 -0.01 -0.00 0.00 -0.00 0.00 14 8 -0.01 0.04 -0.02 0.02 0.01 0.02 0.03 -0.00 0.01 15 6 0.01 -0.02 0.20 -0.00 0.01 -0.03 -0.00 0.00 -0.01 16 6 -0.09 0.01 -0.06 0.01 -0.00 0.01 0.00 0.00 -0.00 17 6 -0.08 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.05 -0.15 0.19 -0.01 0.02 -0.03 -0.00 0.00 -0.01 19 6 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.03 0.05 -0.09 0.01 -0.01 0.01 0.00 -0.00 -0.00 21 1 -0.13 0.12 -0.41 0.02 -0.02 0.06 0.00 -0.00 0.01 22 1 -0.14 0.15 -0.30 0.01 -0.02 0.05 0.01 -0.01 0.01 23 8 0.08 -0.02 -0.10 -0.00 0.00 0.01 -0.00 0.00 0.00 24 6 -0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 -0.13 -0.06 0.03 0.01 0.01 -0.00 0.00 0.00 0.00 26 1 -0.02 0.08 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 1 0.02 0.16 0.06 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 28 1 -0.15 0.16 -0.32 0.01 -0.03 0.05 0.01 -0.01 0.01 29 1 -0.14 0.11 -0.42 0.03 -0.03 0.06 0.00 -0.00 0.01 30 1 0.03 0.22 0.05 -0.03 -0.03 0.01 -0.01 -0.01 0.01 31 1 0.00 -0.05 0.07 0.09 0.07 0.18 0.06 0.04 0.09 32 1 -0.02 0.04 -0.02 0.05 0.08 -0.09 -0.01 0.01 -0.06 33 8 0.01 -0.00 0.01 -0.02 0.00 0.05 -0.01 0.01 0.02 34 6 0.00 -0.02 0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.00 35 1 0.00 -0.04 0.01 0.02 -0.10 -0.00 0.01 -0.03 -0.00 36 1 0.00 -0.02 0.00 0.02 -0.11 -0.01 0.01 -0.03 -0.01 37 1 -0.00 -0.01 -0.01 0.03 0.01 -0.08 0.01 0.02 -0.04 38 1 0.01 -0.01 0.02 0.09 0.16 0.04 0.02 0.07 -0.00 39 1 -0.02 0.01 -0.01 -0.09 0.05 -0.06 0.03 0.09 -0.10 40 1 -0.01 0.01 0.03 -0.09 0.03 0.17 0.06 0.10 0.02 41 6 -0.00 0.00 0.00 -0.12 0.02 -0.09 0.06 -0.10 0.18 42 6 -0.00 -0.00 0.00 0.00 -0.05 0.04 -0.01 -0.02 0.01 43 6 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.03 0.02 -0.04 44 6 0.00 0.00 -0.00 0.00 0.12 -0.13 0.11 -0.07 0.17 45 6 -0.00 0.00 0.00 0.01 0.09 0.05 -0.03 0.04 -0.02 46 6 -0.00 0.00 0.00 0.03 0.04 0.06 -0.01 0.01 0.02 47 1 0.00 0.00 0.01 0.21 -0.07 0.21 -0.13 0.16 -0.31 48 1 -0.00 -0.00 0.01 0.09 -0.03 0.25 -0.22 0.21 -0.38 49 8 0.01 -0.00 -0.00 0.12 -0.08 -0.05 0.02 0.00 -0.06 50 6 -0.00 -0.00 0.00 -0.04 -0.04 0.01 -0.00 -0.00 -0.00 51 1 -0.01 -0.00 0.00 -0.15 -0.13 0.01 -0.02 -0.00 0.03 52 1 -0.00 -0.00 0.00 -0.13 -0.08 0.02 -0.04 -0.06 0.00 53 1 -0.00 0.01 0.00 -0.02 0.15 0.08 -0.00 0.06 0.02 54 1 -0.00 -0.00 0.00 0.01 -0.07 0.26 -0.25 0.20 -0.39 55 1 0.00 0.00 0.01 0.12 -0.11 0.23 -0.15 0.12 -0.28 56 1 -0.01 -0.01 -0.01 -0.12 -0.11 -0.04 -0.06 0.01 -0.07 57 1 0.02 -0.00 0.05 0.01 -0.09 0.25 -0.06 -0.05 0.13 43 44 45 A A A Frequencies -- 598.2328 612.8075 640.2068 Red. masses -- 4.3615 5.2903 5.9708 Frc consts -- 0.9197 1.1705 1.4418 IR Inten -- 17.8005 9.9225 8.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.08 0.00 -0.07 0.05 0.04 0.00 2 8 0.00 -0.01 0.01 0.08 0.03 0.04 0.11 -0.02 0.04 3 6 0.00 0.00 0.00 -0.06 0.03 0.08 0.00 0.07 0.06 4 8 -0.01 -0.00 -0.01 0.04 0.05 -0.03 -0.01 0.02 -0.09 5 6 -0.02 0.00 -0.03 0.05 0.05 -0.10 0.03 0.02 0.04 6 6 -0.01 0.02 -0.01 -0.03 -0.02 -0.02 -0.02 0.03 0.02 7 1 -0.03 0.03 -0.04 -0.19 -0.13 0.01 0.15 0.15 -0.00 8 8 0.01 0.01 0.02 -0.07 0.06 0.13 -0.00 -0.19 -0.14 9 6 0.01 -0.00 0.02 0.04 -0.08 0.05 -0.15 0.06 -0.08 10 6 0.06 -0.06 -0.02 0.05 0.03 0.13 -0.05 0.01 -0.11 11 6 0.03 -0.06 0.01 0.04 0.03 -0.00 0.03 -0.04 -0.00 12 8 -0.00 -0.08 0.01 0.01 0.01 -0.02 -0.00 -0.05 0.03 13 6 0.02 0.06 0.09 0.01 0.01 -0.02 -0.01 -0.02 0.04 14 8 0.02 -0.08 -0.02 -0.05 0.00 -0.01 -0.00 -0.00 0.02 15 6 -0.05 0.21 -0.05 -0.00 0.00 0.01 0.01 0.00 -0.01 16 6 -0.10 0.07 0.01 -0.01 -0.00 0.01 0.01 0.03 -0.00 17 6 -0.17 0.00 0.09 -0.01 0.00 -0.00 -0.01 0.01 0.02 18 6 -0.05 -0.07 -0.17 0.00 -0.01 0.00 -0.01 0.01 -0.01 19 6 0.01 0.04 0.07 0.00 0.01 -0.00 -0.01 -0.03 -0.00 20 6 0.05 0.14 -0.00 -0.00 0.01 0.01 0.02 -0.02 -0.02 21 1 0.09 0.01 0.19 -0.01 0.01 -0.01 0.03 -0.02 0.00 22 1 -0.05 0.05 0.47 -0.01 0.02 -0.02 -0.00 -0.04 0.04 23 8 0.19 -0.14 -0.08 0.01 -0.01 -0.01 -0.01 0.00 0.00 24 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.26 -0.19 0.01 -0.02 -0.01 -0.00 0.01 0.00 0.00 26 1 0.01 0.17 0.06 -0.00 0.01 0.00 -0.00 -0.01 -0.00 27 1 -0.03 0.15 0.05 0.00 0.01 0.00 -0.01 -0.01 -0.00 28 1 -0.06 -0.01 0.43 -0.01 0.02 -0.01 -0.01 -0.01 0.05 29 1 0.06 -0.11 0.19 -0.01 0.00 -0.01 0.02 0.02 0.02 30 1 -0.00 0.11 0.10 0.02 0.03 -0.03 -0.00 -0.03 0.04 31 1 0.07 -0.03 0.02 -0.05 -0.04 -0.04 0.03 -0.04 -0.00 32 1 0.09 -0.10 -0.01 0.11 -0.01 0.13 -0.06 0.11 -0.18 33 8 -0.01 0.01 -0.01 -0.01 -0.10 -0.15 0.04 0.13 0.20 34 6 -0.00 0.03 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 35 1 -0.00 0.04 -0.02 -0.02 0.18 -0.02 0.03 -0.25 0.04 36 1 -0.00 0.03 -0.01 -0.02 0.09 0.04 0.01 -0.10 -0.06 37 1 0.00 0.02 -0.00 -0.01 -0.12 0.18 -0.00 0.15 -0.24 38 1 0.01 0.02 0.01 0.04 -0.21 0.01 -0.18 0.18 -0.10 39 1 -0.02 -0.01 -0.03 0.03 0.10 -0.16 0.13 0.00 0.14 40 1 -0.03 -0.01 -0.05 0.02 0.10 -0.01 0.12 0.00 -0.04 41 6 0.01 0.00 -0.00 -0.13 -0.11 0.00 -0.02 -0.08 -0.04 42 6 0.01 0.01 -0.00 -0.06 -0.17 -0.06 0.11 -0.10 -0.12 43 6 0.00 0.00 0.00 -0.05 -0.02 0.02 0.08 0.11 0.03 44 6 -0.01 -0.00 -0.00 0.09 0.10 -0.00 0.00 0.08 0.02 45 6 0.00 -0.01 -0.00 -0.12 0.12 0.12 -0.18 0.06 0.13 46 6 0.00 -0.00 -0.00 -0.10 -0.05 0.02 -0.15 -0.17 -0.02 47 1 -0.00 -0.00 0.00 0.07 -0.08 -0.06 -0.06 -0.19 -0.04 48 1 0.01 -0.00 0.00 -0.14 0.08 0.14 -0.12 0.08 0.16 49 8 -0.01 0.00 0.01 0.19 -0.05 -0.12 0.05 0.00 -0.02 50 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.02 0.04 0.01 51 1 0.01 0.00 -0.00 -0.13 -0.08 0.03 -0.02 0.01 0.02 52 1 0.01 0.00 -0.00 -0.14 -0.08 0.02 -0.02 0.02 0.02 53 1 -0.00 -0.01 -0.01 0.04 0.28 0.12 0.02 0.10 0.04 54 1 0.02 -0.00 -0.00 -0.28 0.00 0.17 -0.04 0.11 0.14 55 1 0.01 0.00 0.00 -0.07 -0.19 -0.05 0.07 -0.16 -0.10 56 1 0.01 0.01 0.00 -0.09 0.01 0.09 0.01 0.08 0.06 57 1 -0.03 0.02 -0.04 0.08 -0.00 -0.07 0.07 0.12 -0.08 46 47 48 A A A Frequencies -- 648.3352 649.9961 673.3632 Red. masses -- 7.0130 6.8256 7.1090 Frc consts -- 1.7368 1.6991 1.8991 IR Inten -- 3.1751 9.7288 1.1168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.05 -0.06 0.02 0.05 -0.04 0.00 2 8 0.00 0.02 -0.02 -0.05 -0.13 0.09 0.12 -0.16 0.29 3 6 0.00 -0.01 -0.01 -0.02 0.04 0.02 -0.06 0.16 0.15 4 8 0.02 0.01 0.02 -0.12 -0.05 -0.09 -0.20 0.05 -0.29 5 6 0.01 0.01 -0.01 -0.06 -0.03 0.01 -0.01 0.03 -0.00 6 6 -0.01 0.01 -0.01 0.03 0.03 0.02 -0.00 0.07 0.05 7 1 -0.02 0.01 -0.02 0.02 -0.01 0.06 0.14 0.11 0.11 8 8 -0.01 -0.02 0.00 0.09 0.18 0.04 0.08 0.03 -0.07 9 6 -0.02 -0.01 -0.00 0.17 -0.01 0.06 0.06 0.04 -0.01 10 6 0.00 0.01 0.01 0.01 -0.01 0.05 -0.03 0.02 -0.01 11 6 0.02 -0.01 0.01 -0.03 -0.01 -0.03 0.03 -0.04 -0.08 12 8 0.03 0.00 0.02 0.00 0.04 -0.01 -0.00 -0.01 0.01 13 6 -0.02 -0.02 -0.03 -0.01 0.01 -0.04 -0.02 -0.00 0.01 14 8 0.02 0.03 -0.01 0.00 0.02 -0.01 -0.06 0.02 0.02 15 6 0.10 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.15 0.32 0.12 0.03 0.05 0.03 0.00 -0.01 0.00 17 6 -0.23 0.21 0.13 -0.04 0.04 0.01 0.01 -0.01 -0.01 18 6 -0.10 -0.03 0.04 -0.01 -0.01 0.02 0.00 -0.00 0.01 19 6 -0.12 -0.29 -0.10 -0.02 -0.05 -0.03 0.00 0.00 -0.00 20 6 0.27 -0.19 -0.13 0.05 -0.04 -0.01 -0.00 -0.00 0.01 21 1 0.29 -0.08 -0.12 0.05 -0.01 -0.04 -0.01 -0.00 -0.00 22 1 -0.21 -0.19 -0.11 -0.05 -0.02 -0.08 0.00 0.01 -0.02 23 8 -0.05 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 24 6 -0.05 -0.05 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 25 1 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 26 1 -0.05 -0.07 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 27 1 -0.04 -0.07 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 28 1 -0.28 0.12 0.03 -0.06 0.04 -0.05 0.00 -0.00 -0.02 29 1 0.18 0.30 0.05 0.03 0.06 -0.01 -0.00 -0.01 -0.00 30 1 0.02 -0.04 -0.06 -0.01 0.01 -0.04 -0.01 0.00 -0.00 31 1 0.01 -0.03 0.02 -0.04 0.00 -0.05 -0.05 -0.07 -0.13 32 1 0.00 0.02 -0.00 -0.05 -0.10 0.13 -0.09 0.02 0.02 33 8 0.01 0.00 0.00 -0.04 -0.10 -0.14 -0.01 -0.01 0.01 34 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.02 0.01 35 1 -0.00 -0.01 0.00 -0.02 0.16 -0.03 0.01 -0.03 0.01 36 1 -0.00 0.00 -0.00 -0.01 0.04 0.04 0.00 -0.04 0.01 37 1 -0.00 -0.00 -0.00 0.01 -0.11 0.15 0.01 -0.00 -0.01 38 1 -0.02 -0.01 -0.01 0.22 -0.06 0.14 0.09 0.07 0.06 39 1 0.00 0.01 -0.02 -0.05 -0.09 0.08 0.11 -0.13 0.27 40 1 -0.01 0.01 -0.00 -0.03 -0.08 -0.07 0.24 -0.05 -0.24 41 6 -0.02 0.01 0.01 0.08 -0.02 -0.05 -0.01 0.01 0.02 42 6 -0.06 0.00 0.03 0.26 0.01 -0.12 -0.14 -0.01 0.04 43 6 -0.05 -0.05 -0.00 0.20 0.21 0.00 -0.11 -0.12 0.01 44 6 0.01 -0.01 -0.01 -0.06 0.03 0.05 0.00 -0.01 -0.04 45 6 0.04 -0.00 -0.02 -0.12 -0.01 0.05 0.16 -0.01 -0.07 46 6 0.03 0.05 0.01 -0.09 -0.19 -0.05 0.12 0.10 -0.03 47 1 0.03 0.05 0.01 -0.09 -0.19 -0.05 0.14 0.09 -0.02 48 1 0.02 -0.02 -0.02 -0.03 0.10 0.05 0.18 -0.03 -0.02 49 8 0.02 -0.01 -0.02 -0.12 0.04 0.08 0.01 -0.02 -0.01 50 6 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.04 -0.01 51 1 -0.02 -0.02 -0.00 0.08 0.08 -0.01 -0.03 -0.05 -0.01 52 1 -0.02 -0.02 -0.00 0.08 0.07 0.00 -0.03 -0.04 -0.01 53 1 0.00 0.02 0.01 -0.03 -0.15 -0.06 -0.01 -0.01 0.00 54 1 -0.04 -0.05 -0.01 0.22 0.21 -0.02 -0.08 -0.15 0.06 55 1 -0.05 0.02 0.03 0.22 -0.03 -0.13 -0.11 -0.01 0.06 56 1 -0.01 -0.02 -0.01 0.03 0.08 0.01 0.03 0.24 0.16 57 1 0.00 0.01 -0.02 -0.10 -0.08 0.02 -0.04 0.01 -0.14 49 50 51 A A A Frequencies -- 710.6234 733.6639 743.5938 Red. masses -- 4.3008 4.6518 5.5037 Frc consts -- 1.2796 1.4753 1.7930 IR Inten -- 2.4006 2.9240 6.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.01 0.06 0.05 0.03 0.04 2 8 0.02 0.00 -0.00 0.02 -0.00 -0.03 0.08 0.01 0.03 3 6 0.01 0.01 0.01 0.03 -0.00 0.01 0.02 0.04 0.02 4 8 -0.00 0.00 -0.00 -0.02 0.03 -0.02 -0.02 -0.02 -0.02 5 6 -0.00 0.00 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 6 6 0.00 0.01 -0.01 0.03 -0.02 -0.00 0.03 0.00 -0.01 7 1 0.01 0.02 -0.02 -0.00 -0.00 -0.04 0.04 0.02 -0.02 8 8 -0.00 -0.01 -0.01 0.01 0.02 0.02 0.01 0.01 -0.02 9 6 -0.02 -0.02 0.01 -0.03 -0.05 0.05 -0.07 -0.09 0.09 10 6 0.02 -0.06 -0.01 -0.07 -0.11 -0.06 -0.07 -0.15 -0.02 11 6 -0.01 -0.05 0.03 -0.08 -0.01 0.04 -0.08 -0.04 0.06 12 8 -0.09 -0.04 0.10 -0.07 0.02 0.03 -0.16 0.00 0.09 13 6 -0.08 -0.05 -0.15 -0.00 0.04 -0.03 -0.04 0.06 -0.09 14 8 0.12 0.04 -0.04 0.14 0.03 -0.06 0.24 0.09 -0.12 15 6 -0.04 0.08 -0.17 0.01 -0.02 0.06 0.03 -0.04 0.13 16 6 0.04 -0.04 0.16 -0.00 0.00 -0.04 -0.01 0.00 -0.06 17 6 -0.06 0.06 -0.10 0.01 -0.02 0.02 0.02 -0.04 0.04 18 6 0.05 -0.10 0.20 -0.02 0.03 -0.06 -0.03 0.04 -0.11 19 6 -0.03 0.13 -0.08 0.01 -0.03 0.02 0.02 -0.04 0.05 20 6 0.03 0.03 0.18 0.00 -0.00 -0.04 0.00 0.01 -0.06 21 1 0.04 0.07 0.18 -0.01 0.00 -0.09 -0.04 0.04 -0.19 22 1 -0.18 0.33 -0.42 0.03 -0.05 0.08 0.04 -0.06 0.11 23 8 0.06 -0.04 -0.06 -0.01 0.01 0.02 -0.02 0.01 0.03 24 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 25 1 -0.10 -0.08 -0.02 0.02 0.02 0.00 0.03 0.03 0.00 26 1 -0.02 0.02 0.03 0.01 -0.00 -0.00 0.01 0.00 -0.00 27 1 0.02 0.05 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 28 1 -0.14 0.22 -0.43 0.02 -0.05 0.07 0.03 -0.08 0.10 29 1 0.04 -0.03 0.12 -0.01 0.01 -0.09 -0.02 0.04 -0.20 30 1 -0.08 -0.17 -0.14 -0.06 0.09 -0.01 -0.14 0.19 -0.07 31 1 0.02 0.06 -0.01 0.02 0.12 0.04 -0.01 0.18 -0.02 32 1 0.01 -0.07 -0.00 -0.12 -0.15 -0.02 -0.11 -0.21 0.03 33 8 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 34 6 -0.00 0.02 -0.01 -0.00 0.03 -0.01 -0.00 0.04 -0.02 35 1 -0.00 0.01 -0.00 -0.01 0.05 -0.01 -0.02 0.08 -0.01 36 1 -0.00 0.02 -0.01 -0.01 0.06 -0.01 -0.02 0.10 -0.02 37 1 -0.01 0.01 -0.01 -0.01 -0.00 0.03 -0.03 -0.01 0.04 38 1 -0.02 -0.02 0.02 0.02 -0.11 0.12 -0.00 -0.22 0.21 39 1 -0.00 0.00 -0.01 -0.01 0.02 -0.06 -0.04 -0.01 0.00 40 1 -0.00 0.00 -0.01 0.06 0.06 0.03 -0.01 -0.00 0.04 41 6 0.00 -0.00 0.01 0.12 -0.11 0.23 -0.08 0.08 -0.17 42 6 -0.01 -0.00 -0.00 -0.07 0.06 -0.11 0.01 -0.04 0.07 43 6 -0.01 -0.01 0.01 0.04 -0.06 0.11 -0.06 0.02 -0.07 44 6 -0.00 0.01 -0.01 -0.10 0.10 -0.21 0.07 -0.07 0.14 45 6 -0.00 -0.00 0.01 0.05 -0.06 0.12 -0.04 0.04 -0.07 46 6 -0.01 0.00 -0.01 -0.07 0.05 -0.12 0.03 -0.04 0.07 47 1 -0.01 0.00 -0.00 -0.15 0.13 -0.26 0.10 -0.11 0.21 48 1 0.00 -0.01 0.02 0.13 -0.16 0.31 -0.08 0.08 -0.16 49 8 0.01 -0.00 -0.00 0.03 -0.02 0.01 0.01 0.00 -0.03 50 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 51 1 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.01 0.01 52 1 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.01 -0.02 0.00 53 1 0.00 0.01 0.00 0.01 0.02 0.01 0.01 0.03 0.01 54 1 -0.00 -0.01 0.03 0.15 -0.17 0.35 -0.12 0.08 -0.16 55 1 -0.01 -0.00 -0.00 -0.15 0.12 -0.25 0.07 -0.12 0.22 56 1 0.01 0.01 0.00 0.02 0.03 -0.03 0.04 0.03 0.05 57 1 0.01 0.02 -0.00 0.05 0.01 0.13 0.12 0.05 0.08 52 53 54 A A A Frequencies -- 760.3801 789.0328 801.1137 Red. masses -- 5.8506 4.2111 4.8239 Frc consts -- 1.9930 1.5447 1.8241 IR Inten -- 12.1120 12.5022 4.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.08 0.00 -0.01 -0.04 -0.03 -0.02 0.05 2 8 0.05 -0.01 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.02 3 6 0.01 0.02 -0.01 -0.06 -0.00 0.01 0.17 -0.00 -0.07 4 8 -0.03 -0.00 -0.03 0.02 0.00 0.00 -0.04 -0.00 0.00 5 6 0.01 -0.02 0.07 0.02 0.01 0.03 -0.06 -0.02 -0.02 6 6 0.05 -0.06 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.03 7 1 0.08 -0.03 -0.02 0.04 0.00 0.02 -0.02 -0.01 0.03 8 8 0.01 0.03 -0.06 -0.03 -0.01 -0.07 0.03 0.01 0.05 9 6 -0.11 -0.14 0.11 -0.03 -0.00 0.00 0.08 0.06 -0.04 10 6 -0.19 -0.19 -0.00 0.04 0.05 0.11 -0.03 0.02 -0.07 11 6 -0.07 0.12 -0.02 0.03 0.02 -0.00 -0.02 -0.02 -0.03 12 8 0.14 0.23 -0.22 0.01 0.03 0.02 0.02 -0.01 0.01 13 6 0.08 -0.05 0.03 -0.05 -0.14 -0.15 -0.01 -0.04 -0.03 14 8 -0.01 -0.18 0.08 -0.00 0.01 0.02 -0.03 0.01 0.03 15 6 -0.01 -0.00 -0.08 0.06 -0.14 0.08 0.02 -0.05 0.01 16 6 0.03 0.04 0.03 0.11 0.11 0.01 0.05 0.04 0.01 17 6 -0.01 0.05 -0.01 0.07 0.04 0.09 0.03 0.02 0.03 18 6 0.01 -0.02 0.05 -0.05 0.07 -0.12 -0.01 0.03 -0.03 19 6 -0.03 0.03 -0.01 -0.09 0.04 0.12 -0.04 0.01 0.04 20 6 -0.02 0.02 0.04 -0.14 0.08 0.05 -0.06 0.02 0.02 21 1 0.02 0.05 0.14 -0.16 0.40 -0.18 -0.06 0.13 -0.03 22 1 -0.04 0.04 -0.00 -0.14 0.11 -0.04 -0.05 0.02 -0.03 23 8 0.04 -0.03 -0.03 0.13 -0.10 -0.05 0.05 -0.03 -0.02 24 6 -0.01 -0.03 -0.01 -0.04 -0.08 -0.02 -0.01 -0.03 -0.01 25 1 -0.07 -0.07 -0.01 -0.21 -0.19 -0.04 -0.08 -0.07 -0.01 26 1 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.01 0.02 0.01 27 1 -0.01 0.02 0.01 -0.03 0.04 0.02 -0.01 0.01 0.01 28 1 -0.01 0.04 -0.01 0.01 0.05 -0.10 0.01 0.02 -0.06 29 1 0.03 0.03 0.14 -0.08 0.34 -0.28 -0.03 0.13 -0.08 30 1 0.07 -0.24 0.09 -0.02 -0.24 -0.16 0.01 -0.09 -0.04 31 1 0.05 0.14 0.08 -0.05 -0.05 -0.03 -0.00 -0.04 -0.00 32 1 -0.23 -0.25 0.04 0.06 0.07 0.09 -0.11 0.03 -0.04 33 8 -0.00 0.04 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 34 6 -0.01 0.08 -0.04 0.00 -0.00 0.00 -0.00 -0.02 0.01 35 1 -0.02 0.08 -0.02 0.00 -0.03 0.01 0.01 -0.02 0.00 36 1 -0.02 0.12 -0.04 -0.00 -0.01 -0.00 0.01 -0.05 0.02 37 1 -0.03 0.05 -0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 38 1 -0.01 -0.30 0.30 -0.04 -0.02 -0.02 0.07 0.13 -0.06 39 1 -0.03 0.02 0.00 0.06 0.03 0.04 -0.09 -0.11 0.05 40 1 0.08 0.06 0.16 0.02 0.00 0.02 -0.02 -0.06 -0.11 41 6 -0.01 0.02 -0.03 -0.02 -0.02 0.03 0.13 0.05 -0.05 42 6 -0.01 -0.00 0.02 0.04 -0.03 -0.03 -0.15 0.14 0.14 43 6 -0.02 0.00 -0.01 0.03 -0.02 -0.01 -0.10 0.11 0.09 44 6 0.01 -0.01 0.02 -0.00 0.01 -0.02 -0.03 -0.03 0.02 45 6 -0.01 0.00 -0.01 0.03 0.02 0.01 -0.07 -0.12 -0.04 46 6 -0.00 -0.01 0.01 0.02 0.03 0.00 -0.07 -0.16 -0.04 47 1 0.00 -0.03 0.05 0.04 0.05 -0.07 -0.28 -0.15 0.11 48 1 -0.02 0.00 -0.01 0.01 0.03 -0.01 -0.02 -0.09 -0.02 49 8 0.02 -0.00 -0.01 -0.04 0.01 0.03 0.17 -0.05 -0.11 50 6 0.01 0.01 0.00 -0.02 -0.02 -0.00 0.07 0.10 0.02 51 1 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.06 0.01 0.04 52 1 -0.01 -0.00 0.00 0.02 -0.00 -0.01 -0.06 0.01 0.03 53 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.09 0.32 0.11 54 1 -0.03 0.01 -0.01 0.01 -0.00 -0.05 -0.01 0.09 0.10 55 1 -0.01 -0.03 0.05 0.04 0.04 -0.09 -0.30 -0.06 0.19 56 1 0.03 0.04 -0.00 -0.09 -0.03 0.01 0.30 0.10 -0.09 57 1 0.16 0.03 0.24 -0.05 -0.02 -0.07 -0.05 -0.03 0.04 55 56 57 A A A Frequencies -- 820.6109 824.9989 832.2045 Red. masses -- 1.7468 2.4602 1.2848 Frc consts -- 0.6931 0.9866 0.5242 IR Inten -- 5.0591 8.7302 7.4252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.02 -0.01 -0.03 -0.04 0.00 -0.00 -0.01 2 8 0.03 0.01 -0.02 -0.06 -0.03 0.02 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.03 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 4 8 -0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.03 0.01 0.02 0.05 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.00 0.00 -0.00 7 1 -0.05 -0.01 -0.02 0.09 0.02 0.04 0.01 0.00 0.01 8 8 0.02 0.00 0.08 -0.03 -0.00 -0.13 -0.00 -0.00 -0.01 9 6 0.04 0.03 -0.04 -0.06 -0.05 0.06 -0.01 -0.00 0.01 10 6 -0.04 -0.00 -0.09 0.08 0.01 0.16 0.01 0.00 0.01 11 6 -0.04 -0.01 0.01 0.06 0.01 -0.01 0.00 0.00 -0.00 12 8 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.00 0.00 13 6 0.01 -0.01 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 14 8 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 15 6 0.01 -0.02 -0.01 -0.01 0.03 0.01 0.00 -0.01 0.01 16 6 0.03 0.02 0.00 -0.04 -0.03 0.00 0.02 -0.01 0.04 17 6 0.02 0.01 0.00 -0.04 -0.02 0.01 0.03 -0.02 0.05 18 6 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.03 19 6 -0.03 -0.00 0.00 0.05 0.01 0.00 -0.04 0.04 -0.10 20 6 -0.03 0.00 0.01 0.06 -0.00 -0.01 -0.03 0.02 -0.05 21 1 -0.02 0.03 0.03 0.03 -0.04 -0.07 0.08 -0.14 0.36 22 1 -0.01 -0.02 0.02 0.01 0.06 -0.05 0.17 -0.28 0.67 23 8 0.02 -0.01 -0.01 -0.03 0.02 0.02 0.00 -0.00 -0.01 24 6 -0.01 -0.01 -0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 25 1 -0.03 -0.03 -0.00 0.05 0.05 0.00 -0.00 -0.02 0.03 26 1 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 27 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 28 1 0.02 -0.00 -0.01 -0.03 0.02 0.01 -0.09 0.14 -0.38 29 1 0.00 0.04 0.01 -0.01 -0.06 -0.05 -0.07 0.12 -0.26 30 1 0.01 -0.02 0.01 -0.02 0.01 -0.02 -0.00 0.02 0.00 31 1 0.01 -0.00 0.04 -0.02 -0.01 -0.06 -0.01 0.00 -0.01 32 1 -0.09 0.03 -0.09 0.17 -0.04 0.16 0.02 -0.00 0.01 33 8 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 34 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 35 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 -0.02 0.01 -0.01 0.04 -0.02 -0.00 0.00 -0.00 37 1 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 38 1 0.03 0.07 -0.04 -0.06 -0.11 0.06 -0.01 -0.01 0.01 39 1 -0.03 0.01 -0.08 0.07 -0.02 0.14 0.01 -0.00 0.02 40 1 -0.00 0.03 0.02 0.05 -0.03 -0.04 0.00 -0.00 -0.01 41 6 -0.01 -0.02 0.02 0.04 -0.00 0.02 0.00 0.00 -0.00 42 6 -0.01 0.00 -0.08 -0.04 0.06 -0.01 -0.00 0.00 0.00 43 6 -0.04 0.02 -0.11 -0.04 0.07 -0.04 -0.00 0.00 0.00 44 6 0.04 -0.02 0.06 -0.01 -0.01 0.00 -0.00 0.00 -0.00 45 6 0.01 0.01 0.03 0.03 -0.06 0.03 0.00 -0.00 0.00 46 6 0.02 0.02 0.03 0.01 -0.06 0.02 0.00 -0.00 0.00 47 1 -0.02 0.08 -0.13 -0.20 0.11 -0.29 -0.01 0.01 -0.01 48 1 -0.11 0.11 -0.18 -0.14 0.15 -0.35 -0.01 0.01 -0.02 49 8 -0.03 0.01 -0.00 0.03 -0.01 -0.02 0.00 -0.00 -0.00 50 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 51 1 0.01 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 52 1 -0.00 0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 53 1 0.00 -0.06 0.02 0.03 0.05 0.04 0.00 0.00 0.00 54 1 0.29 -0.32 0.60 0.25 -0.19 0.47 0.00 0.00 0.00 55 1 0.25 -0.20 0.39 0.06 -0.11 0.27 -0.00 0.00 0.00 56 1 -0.02 -0.01 0.01 0.01 0.00 -0.03 0.00 -0.00 -0.00 57 1 0.05 0.04 0.04 -0.10 -0.07 -0.07 -0.01 -0.01 -0.00 58 59 60 A A A Frequencies -- 841.0874 848.1203 884.5650 Red. masses -- 2.0415 1.7183 3.3027 Frc consts -- 0.8509 0.7282 1.5226 IR Inten -- 33.4672 82.7767 8.4140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.02 2 8 -0.01 -0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 3 6 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.04 -0.00 0.01 4 8 0.01 -0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.00 5 6 -0.00 0.00 0.01 0.02 0.02 0.01 0.01 0.00 0.02 6 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.01 7 1 0.02 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.01 8 8 -0.01 -0.00 -0.03 -0.01 0.00 -0.04 -0.00 0.01 -0.02 9 6 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.04 -0.04 0.04 10 6 0.02 0.01 0.04 0.03 0.01 0.05 0.04 -0.03 0.00 11 6 0.00 0.01 -0.00 0.00 0.00 0.00 0.03 0.02 -0.01 12 8 -0.04 -0.01 0.01 -0.01 0.01 -0.00 -0.05 -0.05 -0.00 13 6 0.02 0.03 0.04 0.00 0.00 -0.00 0.08 0.16 0.17 14 8 0.02 0.03 -0.04 0.00 -0.00 -0.01 -0.01 0.01 -0.04 15 6 0.02 -0.04 0.03 0.00 -0.01 0.01 -0.05 0.09 -0.14 16 6 0.05 0.07 -0.08 -0.00 0.01 -0.01 0.09 0.01 0.04 17 6 0.05 0.06 -0.11 -0.00 0.01 -0.01 0.15 -0.02 0.03 18 6 0.03 -0.02 0.12 0.00 -0.01 0.02 -0.02 0.06 -0.05 19 6 -0.09 -0.02 -0.05 -0.00 0.00 -0.01 -0.10 -0.14 0.05 20 6 -0.10 -0.01 -0.00 -0.00 0.00 -0.00 -0.11 -0.05 0.02 21 1 -0.03 -0.01 0.20 0.01 -0.01 0.03 -0.10 -0.03 0.06 22 1 0.02 -0.17 0.20 0.01 -0.02 0.05 -0.15 -0.03 -0.49 23 8 0.03 -0.01 -0.04 0.00 0.00 -0.00 0.03 -0.02 0.01 24 6 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 25 1 -0.07 -0.07 0.01 -0.00 -0.00 0.00 -0.06 -0.04 -0.02 26 1 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 27 1 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 28 1 0.21 -0.27 0.53 0.02 -0.04 0.08 -0.01 0.10 -0.52 29 1 0.16 -0.12 0.53 0.02 -0.03 0.07 -0.00 0.14 -0.13 30 1 -0.01 0.14 0.03 -0.01 0.02 -0.00 0.03 0.31 0.18 31 1 -0.02 0.03 -0.04 -0.02 -0.01 -0.01 0.06 0.13 -0.06 32 1 0.04 -0.00 0.04 0.06 -0.01 0.05 0.09 -0.03 -0.01 33 8 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 35 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 36 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.04 -0.01 37 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 38 1 -0.01 -0.04 0.02 -0.02 -0.02 0.00 -0.02 -0.09 0.07 39 1 0.02 -0.00 0.04 0.04 0.00 0.04 0.03 0.02 0.01 40 1 0.00 -0.01 -0.01 0.06 0.01 -0.02 0.00 0.00 0.02 41 6 -0.00 0.01 -0.01 0.04 -0.04 0.08 -0.00 -0.00 0.01 42 6 -0.00 0.01 0.01 -0.01 0.02 -0.02 -0.00 0.01 0.01 43 6 0.00 0.01 0.01 -0.02 0.03 -0.04 0.00 0.03 0.01 44 6 -0.01 0.01 -0.02 0.05 -0.05 0.10 -0.00 -0.00 0.01 45 6 0.01 -0.02 0.01 -0.04 0.04 -0.10 0.02 -0.02 -0.02 46 6 0.01 -0.02 0.01 -0.04 0.03 -0.08 0.01 -0.02 -0.02 47 1 -0.06 0.04 -0.11 0.23 -0.24 0.47 0.01 -0.03 -0.00 48 1 -0.05 0.06 -0.12 0.29 -0.28 0.57 0.05 -0.01 0.00 49 8 0.01 -0.00 0.00 -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 0.00 0.00 0.00 51 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 52 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 53 1 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.01 0.01 54 1 -0.00 0.02 -0.02 0.11 -0.09 0.21 0.03 0.01 0.03 55 1 -0.02 0.01 -0.01 0.05 -0.05 0.13 -0.02 0.01 0.00 56 1 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.07 -0.03 0.01 57 1 -0.01 -0.02 -0.02 -0.04 -0.03 -0.01 -0.01 -0.01 -0.02 61 62 63 A A A Frequencies -- 892.4477 911.1119 933.9519 Red. masses -- 3.4603 3.4792 2.0692 Frc consts -- 1.6238 1.7016 1.0634 IR Inten -- 18.1922 17.6032 25.5866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 0.01 0.07 0.05 -0.05 0.11 0.02 2 8 -0.03 0.01 0.04 -0.03 -0.02 0.04 0.03 -0.01 0.02 3 6 0.24 -0.06 -0.14 -0.04 -0.02 -0.10 0.02 0.07 -0.06 4 8 -0.02 0.02 -0.00 -0.02 -0.01 0.01 0.01 -0.01 -0.01 5 6 -0.08 0.04 -0.02 0.03 -0.04 0.03 0.02 -0.10 0.07 6 6 -0.03 0.02 0.02 0.06 -0.01 -0.02 -0.02 -0.07 0.00 7 1 0.09 -0.00 0.14 0.00 0.06 -0.15 -0.18 -0.00 -0.21 8 8 0.01 0.01 -0.04 0.04 0.03 0.06 -0.04 -0.01 -0.06 9 6 0.01 -0.01 0.03 -0.12 -0.09 0.06 0.08 0.09 0.02 10 6 0.01 -0.01 0.03 -0.06 -0.01 -0.09 0.01 -0.02 0.06 11 6 0.04 -0.01 -0.03 0.27 0.05 -0.15 -0.04 -0.04 -0.07 12 8 -0.01 0.01 -0.01 0.00 -0.07 0.05 -0.01 -0.01 0.02 13 6 -0.01 0.02 0.02 -0.07 -0.07 0.02 0.03 0.01 0.00 14 8 -0.01 0.01 -0.00 -0.09 0.11 0.01 -0.00 -0.00 -0.00 15 6 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.00 0.01 -0.01 16 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.02 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.02 0.01 0.01 0.03 -0.00 -0.00 -0.01 -0.00 20 6 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 21 1 -0.01 -0.01 0.02 0.00 0.02 -0.04 -0.00 -0.00 -0.00 22 1 -0.02 -0.00 -0.07 0.02 0.01 0.08 0.00 -0.01 -0.00 23 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.01 -0.00 -0.05 0.00 -0.02 0.06 -0.00 0.02 -0.03 29 1 0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 30 1 -0.02 0.05 0.02 0.02 -0.04 -0.05 0.03 0.04 -0.00 31 1 0.05 0.05 -0.06 0.50 0.35 -0.16 -0.04 -0.05 -0.07 32 1 -0.02 -0.04 0.06 -0.19 0.16 -0.14 -0.08 -0.20 0.21 33 8 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.00 -0.01 -0.02 34 6 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 35 1 -0.00 0.01 -0.00 -0.02 0.06 -0.00 0.00 -0.03 0.01 36 1 -0.00 0.01 -0.00 -0.01 0.07 -0.01 0.00 -0.03 0.01 37 1 -0.00 0.00 0.00 -0.02 -0.05 0.06 0.01 -0.02 0.01 38 1 0.03 -0.03 0.06 -0.02 -0.25 0.23 0.03 0.14 -0.08 39 1 -0.01 -0.17 0.25 -0.08 0.04 -0.15 -0.12 0.09 -0.25 40 1 0.05 -0.13 -0.34 -0.00 0.07 0.22 0.03 0.16 0.46 41 6 0.05 0.00 -0.03 0.01 -0.01 0.02 0.02 0.01 -0.01 42 6 0.02 -0.06 -0.04 0.01 0.01 0.02 0.03 -0.04 0.05 43 6 -0.02 -0.14 -0.06 0.00 0.02 -0.01 -0.04 -0.01 -0.05 44 6 0.03 -0.01 -0.02 0.00 -0.01 0.01 0.01 -0.00 0.00 45 6 -0.12 0.11 0.11 -0.01 -0.00 -0.01 -0.02 0.02 0.02 46 6 -0.05 0.14 0.09 -0.01 0.00 -0.00 -0.01 0.02 0.01 47 1 -0.04 0.15 0.09 -0.01 0.00 0.01 -0.02 0.03 -0.00 48 1 -0.28 -0.05 0.11 0.02 -0.04 0.05 -0.02 -0.02 0.06 49 8 -0.03 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 51 1 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 1 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 53 1 -0.02 -0.07 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.01 54 1 -0.08 -0.14 -0.03 0.08 -0.04 0.10 0.09 -0.16 0.25 55 1 0.07 -0.03 -0.04 -0.04 0.05 -0.08 -0.18 0.16 -0.37 56 1 0.49 0.14 -0.17 -0.03 -0.01 -0.10 0.08 0.11 -0.05 57 1 -0.08 -0.15 0.07 -0.08 0.08 -0.04 -0.05 0.19 -0.09 64 65 66 A A A Frequencies -- 937.2492 960.6781 961.5750 Red. masses -- 1.4602 1.3315 1.3335 Frc consts -- 0.7558 0.7240 0.7265 IR Inten -- 8.9471 1.9441 0.3596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 2 8 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 3 6 0.03 -0.01 0.01 0.01 -0.03 0.02 0.00 -0.00 0.00 4 8 -0.02 0.02 -0.01 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 5 6 0.03 -0.03 0.03 0.01 0.01 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.04 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 7 1 -0.08 -0.00 -0.11 -0.00 -0.00 -0.01 0.01 -0.00 0.01 8 8 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.02 0.03 0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 10 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 -0.01 -0.04 0.00 0.00 -0.00 -0.01 0.01 -0.00 12 8 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 -0.00 14 8 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 15 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.05 -0.11 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 0.09 18 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 1 0.00 -0.00 0.01 0.01 -0.01 0.02 0.01 -0.00 0.03 22 1 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 0.01 -0.01 -0.01 0.02 -0.04 -0.16 0.23 -0.54 29 1 -0.00 -0.00 0.01 0.01 -0.02 0.05 0.19 -0.29 0.68 30 1 0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.03 -0.01 31 1 0.03 0.02 -0.04 0.00 0.01 -0.00 -0.02 -0.00 0.00 32 1 -0.04 -0.07 0.09 -0.00 0.00 0.00 -0.01 0.01 0.00 33 8 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 34 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 35 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 36 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.01 38 1 0.00 0.04 -0.02 -0.01 -0.00 -0.00 -0.01 0.00 0.00 39 1 -0.05 0.05 -0.11 0.01 0.00 -0.00 0.00 -0.01 0.01 40 1 0.10 0.11 0.22 0.06 0.03 0.01 0.00 -0.01 -0.01 41 6 0.02 -0.01 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 42 6 -0.05 0.05 -0.10 0.01 -0.01 0.02 0.00 0.00 0.00 43 6 0.03 -0.04 0.07 -0.00 0.01 -0.01 0.00 0.00 0.00 44 6 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 45 6 -0.01 0.01 0.01 0.04 -0.04 0.08 -0.00 0.00 -0.01 46 6 -0.00 0.01 0.01 -0.05 0.05 -0.10 0.00 -0.00 0.01 47 1 0.00 -0.00 0.03 0.30 -0.30 0.61 -0.02 0.02 -0.05 48 1 -0.04 0.01 -0.03 -0.26 0.25 -0.52 0.02 -0.02 0.04 49 8 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 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 52 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 54 1 -0.20 0.19 -0.40 0.02 -0.01 0.02 0.00 -0.00 0.00 55 1 0.31 -0.31 0.62 -0.03 0.04 -0.07 -0.00 0.00 -0.00 56 1 0.04 0.02 -0.02 0.01 -0.02 0.01 0.00 -0.00 0.00 57 1 -0.05 0.09 -0.04 -0.01 0.00 -0.00 0.01 -0.01 0.01 67 68 69 A A A Frequencies -- 968.8066 980.9747 986.4393 Red. masses -- 1.4671 3.6721 3.9123 Frc consts -- 0.8113 2.0820 2.2430 IR Inten -- 8.9520 26.4507 38.7721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.00 -0.08 0.06 -0.00 0.00 -0.02 2 8 -0.00 -0.00 -0.00 0.04 0.00 -0.01 -0.00 0.01 -0.04 3 6 0.01 -0.02 0.01 -0.10 0.28 -0.12 0.02 -0.09 0.08 4 8 -0.01 0.01 -0.00 0.15 -0.10 0.03 -0.02 0.04 -0.00 5 6 0.01 0.01 0.01 -0.11 -0.06 -0.02 0.01 0.03 -0.02 6 6 0.01 -0.00 -0.01 -0.06 0.04 0.05 -0.10 -0.05 0.03 7 1 0.01 -0.00 -0.01 0.00 0.03 0.10 -0.10 -0.12 0.11 8 8 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.01 0.00 -0.05 9 6 -0.03 0.04 0.01 0.09 -0.06 -0.00 0.19 -0.12 -0.05 10 6 -0.02 0.03 0.01 0.02 -0.05 -0.01 0.01 -0.09 0.01 11 6 -0.01 0.03 -0.01 0.04 -0.03 0.00 -0.02 0.13 -0.05 12 8 0.01 -0.01 0.00 0.02 0.02 -0.01 -0.06 -0.10 0.05 13 6 -0.00 -0.06 0.02 -0.07 0.02 -0.03 0.17 0.03 -0.11 14 8 0.02 0.01 -0.03 -0.03 0.04 0.02 -0.08 0.05 0.07 15 6 0.01 -0.03 0.02 0.00 -0.00 0.04 0.03 -0.04 0.02 16 6 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.03 0.00 -0.00 17 6 -0.03 0.01 -0.01 0.02 -0.01 -0.00 -0.05 0.02 0.02 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 19 6 0.04 -0.01 0.07 -0.00 -0.01 0.02 0.03 0.01 0.01 20 6 -0.03 0.05 -0.12 -0.01 0.02 -0.05 -0.02 0.01 -0.03 21 1 0.21 -0.31 0.77 0.08 -0.15 0.32 0.05 -0.07 0.20 22 1 -0.09 0.19 -0.39 -0.05 0.06 -0.14 0.02 0.02 -0.09 23 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 25 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 27 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 28 1 -0.01 -0.02 0.06 0.00 -0.01 -0.05 -0.04 0.08 0.03 29 1 -0.02 0.03 -0.08 0.03 -0.03 0.07 -0.01 -0.02 0.05 30 1 0.02 -0.05 0.00 -0.06 0.06 -0.04 0.25 0.07 -0.17 31 1 -0.03 -0.02 0.00 0.11 0.03 0.02 0.17 0.47 -0.11 32 1 -0.02 0.01 0.01 -0.04 -0.04 0.02 -0.13 -0.10 0.07 33 8 0.01 0.00 -0.03 -0.03 -0.01 0.05 -0.07 -0.02 0.12 34 6 0.00 -0.03 0.02 -0.01 0.06 -0.03 -0.01 0.13 -0.07 35 1 -0.01 -0.01 0.02 0.01 0.02 -0.04 0.03 0.03 -0.08 36 1 -0.00 -0.00 0.01 0.01 -0.00 -0.02 0.02 -0.02 -0.05 37 1 -0.01 -0.06 0.05 0.02 0.11 -0.09 0.05 0.25 -0.21 38 1 -0.03 0.02 0.01 0.11 -0.05 0.03 0.19 -0.08 -0.03 39 1 0.00 -0.00 0.02 -0.01 0.02 -0.03 0.07 0.00 0.07 40 1 0.04 0.01 0.00 -0.50 -0.20 -0.05 0.16 0.05 -0.07 41 6 -0.00 0.00 -0.01 0.04 -0.01 0.07 -0.03 0.01 -0.02 42 6 0.00 -0.00 0.01 -0.02 -0.00 -0.05 0.01 -0.01 0.02 43 6 0.00 0.00 -0.00 -0.02 -0.05 0.00 0.01 0.02 0.00 44 6 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 45 6 -0.00 0.00 -0.00 0.02 0.01 0.02 0.01 -0.01 -0.02 46 6 0.00 -0.00 0.01 -0.01 -0.01 -0.05 0.01 -0.01 0.01 47 1 -0.02 0.02 -0.04 0.12 -0.12 0.19 -0.03 0.03 -0.08 48 1 0.01 -0.02 0.03 -0.00 0.11 -0.10 0.03 -0.03 0.02 49 8 -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 -0.01 -0.00 -0.00 -0.00 -0.00 51 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 52 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 53 1 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 54 1 0.01 -0.00 0.01 -0.10 -0.00 -0.06 0.03 0.01 0.03 55 1 -0.01 0.02 -0.03 0.12 -0.12 0.21 -0.04 0.04 -0.09 56 1 0.01 -0.01 0.01 -0.13 0.20 -0.07 -0.03 -0.10 0.06 57 1 0.01 -0.00 0.02 0.02 -0.05 0.03 0.06 -0.02 0.07 70 71 72 A A A Frequencies -- 989.8245 1009.8513 1021.3536 Red. masses -- 3.1709 3.6273 6.9730 Frc consts -- 1.8304 2.1795 4.2857 IR Inten -- 36.2342 31.8564 47.6487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.04 0.03 -0.11 -0.13 -0.00 -0.08 2 8 0.01 0.00 -0.01 -0.02 -0.04 0.07 -0.05 -0.07 -0.18 3 6 -0.04 0.08 -0.01 0.01 0.10 -0.08 0.14 0.12 0.29 4 8 0.07 -0.03 0.01 0.01 -0.04 -0.01 0.04 0.01 -0.06 5 6 -0.06 0.04 0.01 -0.01 -0.06 0.09 -0.06 -0.03 0.12 6 6 -0.03 0.00 -0.02 0.09 -0.00 -0.05 0.00 -0.05 -0.07 7 1 0.05 -0.08 0.17 0.11 0.03 -0.09 0.02 -0.08 -0.01 8 8 -0.02 -0.03 -0.03 0.05 0.05 0.11 -0.01 0.02 -0.01 9 6 -0.03 0.16 0.08 -0.08 -0.15 -0.10 0.04 -0.08 0.08 10 6 -0.08 -0.01 0.01 -0.00 0.13 0.01 0.09 -0.01 -0.07 11 6 -0.04 0.18 -0.05 -0.10 0.08 0.01 -0.09 0.13 0.00 12 8 -0.03 -0.10 0.03 -0.07 -0.05 0.03 0.16 -0.07 0.00 13 6 0.15 -0.08 0.06 0.18 -0.01 -0.02 -0.20 -0.15 0.20 14 8 0.02 0.00 -0.03 0.04 -0.07 -0.02 -0.00 0.15 -0.10 15 6 0.01 -0.03 -0.05 0.02 -0.04 -0.03 -0.03 0.01 -0.02 16 6 -0.01 -0.01 0.02 -0.01 -0.00 0.01 0.02 0.00 0.00 17 6 -0.06 0.02 0.02 -0.06 0.02 0.02 0.02 -0.02 -0.01 18 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 19 6 0.03 0.03 -0.01 0.04 0.02 -0.00 -0.01 0.02 0.00 20 6 0.01 -0.02 0.04 -0.01 -0.01 0.01 0.03 0.00 0.03 21 1 -0.06 0.13 -0.25 -0.02 0.03 -0.02 -0.03 0.06 -0.17 22 1 0.07 -0.02 0.10 0.07 -0.01 -0.01 -0.03 0.04 0.09 23 8 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 24 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 25 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 26 1 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.01 27 1 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.02 0.00 28 1 -0.03 0.03 0.08 -0.06 0.04 0.04 0.02 -0.07 -0.01 29 1 -0.06 0.04 -0.10 -0.02 0.01 -0.04 -0.01 0.04 -0.03 30 1 0.24 -0.10 0.00 0.17 -0.06 -0.00 0.03 -0.10 0.04 31 1 0.08 0.38 -0.07 -0.37 -0.09 -0.12 -0.01 -0.09 0.21 32 1 -0.16 -0.19 0.15 0.24 0.43 -0.28 0.10 0.11 -0.13 33 8 0.04 0.01 -0.09 -0.02 0.01 0.05 -0.01 -0.04 0.04 34 6 0.01 -0.10 0.05 -0.00 0.03 -0.01 0.00 0.07 -0.05 35 1 -0.02 -0.05 0.06 0.01 0.03 -0.03 -0.01 0.07 -0.04 36 1 -0.01 -0.01 0.04 0.00 -0.00 -0.01 0.00 0.07 -0.03 37 1 -0.02 -0.18 0.15 0.01 0.09 -0.08 0.00 0.04 -0.01 38 1 -0.03 0.14 0.07 -0.06 -0.18 -0.07 0.06 -0.15 0.11 39 1 0.10 -0.05 0.23 -0.10 -0.01 -0.04 -0.02 -0.03 0.13 40 1 -0.15 -0.15 -0.24 -0.10 -0.02 0.21 0.11 0.02 0.12 41 6 0.00 -0.00 0.02 0.06 0.00 0.00 0.04 0.06 -0.05 42 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.03 0.05 43 6 -0.00 -0.01 0.00 -0.02 -0.05 -0.02 -0.04 -0.13 -0.05 44 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 45 6 0.01 -0.00 -0.00 -0.03 0.04 0.04 -0.03 0.09 0.06 46 6 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.08 -0.03 47 1 0.04 -0.04 0.03 0.01 -0.01 0.05 0.04 -0.06 -0.13 48 1 0.02 0.03 -0.02 -0.04 0.05 0.03 0.11 0.23 0.08 49 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 50 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 51 1 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 52 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 53 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 54 1 -0.03 0.00 -0.01 -0.01 -0.05 -0.04 0.03 -0.15 -0.06 55 1 0.03 -0.03 0.05 0.03 -0.01 0.06 0.01 0.17 -0.07 56 1 -0.08 0.03 0.00 0.13 0.18 -0.08 0.11 0.15 0.19 57 1 0.13 -0.12 0.21 -0.11 0.00 -0.13 -0.12 -0.06 -0.00 73 74 75 A A A Frequencies -- 1028.5971 1033.4064 1036.3233 Red. masses -- 5.0343 2.7451 3.1478 Frc consts -- 3.1382 1.7272 1.9918 IR Inten -- 69.7822 11.6755 19.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 2 8 -0.08 -0.06 -0.13 0.01 0.00 0.01 -0.04 -0.05 -0.09 3 6 0.07 0.06 0.19 -0.01 0.00 -0.02 0.08 0.08 0.13 4 8 0.04 0.02 -0.04 -0.00 -0.01 0.00 0.06 0.01 -0.04 5 6 -0.07 -0.03 0.02 0.00 0.01 0.01 -0.08 -0.04 0.06 6 6 0.03 0.00 -0.00 0.02 -0.00 -0.02 0.01 -0.01 -0.02 7 1 0.08 0.05 -0.02 0.03 -0.01 0.00 0.05 0.01 -0.01 8 8 0.03 0.01 0.02 -0.00 0.00 0.01 0.02 0.02 0.02 9 6 -0.11 0.07 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.01 10 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.02 0.01 -0.02 11 6 0.14 -0.13 0.04 -0.02 0.04 -0.01 0.03 -0.02 0.02 12 8 -0.11 0.07 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.00 13 6 0.12 0.13 -0.18 0.01 -0.01 -0.04 0.03 0.02 -0.04 14 8 -0.05 -0.09 0.13 0.00 -0.02 0.02 -0.02 -0.02 0.03 15 6 0.02 -0.01 0.03 0.01 0.02 0.02 0.01 -0.00 0.01 16 6 -0.00 0.00 -0.01 -0.18 -0.09 0.00 -0.02 -0.01 -0.00 17 6 -0.02 0.01 0.01 0.18 0.04 -0.03 0.01 0.01 -0.00 18 6 0.01 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 19 6 0.00 -0.02 -0.00 -0.18 -0.07 0.02 -0.01 -0.01 0.00 20 6 -0.03 -0.00 -0.02 0.18 0.04 -0.04 0.01 0.00 -0.01 21 1 -0.00 -0.08 0.11 0.28 0.30 0.11 0.02 0.01 0.03 22 1 0.03 -0.04 -0.05 -0.41 0.14 0.15 -0.03 0.01 0.01 23 8 0.00 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 25 1 0.01 0.01 0.00 -0.04 -0.04 -0.01 -0.00 -0.00 -0.00 26 1 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 27 1 -0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.00 0.00 28 1 -0.02 0.03 0.00 0.29 0.42 0.09 0.02 0.05 0.01 29 1 0.04 -0.04 0.03 -0.36 0.07 0.14 -0.03 -0.00 0.02 30 1 -0.06 0.09 -0.06 0.05 -0.04 -0.06 -0.01 0.01 -0.02 31 1 0.34 0.24 -0.03 -0.01 0.04 -0.01 0.10 0.07 0.02 32 1 0.02 -0.02 -0.01 0.00 0.01 -0.00 0.05 0.06 -0.06 33 8 0.03 0.03 -0.07 0.00 0.00 -0.00 0.01 0.01 -0.02 34 6 0.01 -0.07 0.04 0.00 -0.00 0.00 0.00 -0.02 0.01 35 1 -0.02 -0.02 0.04 -0.00 -0.00 0.00 -0.01 0.01 0.01 36 1 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.02 0.00 37 1 -0.02 -0.13 0.11 -0.00 -0.01 0.00 -0.01 -0.05 0.04 38 1 -0.10 0.11 0.01 -0.02 0.01 -0.03 -0.03 -0.00 0.04 39 1 -0.05 -0.01 -0.00 0.00 -0.01 0.03 -0.06 -0.02 0.03 40 1 -0.03 -0.02 0.01 -0.00 -0.01 -0.01 -0.04 -0.03 0.06 41 6 0.02 0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 42 6 -0.03 0.08 0.07 -0.00 0.01 0.01 0.05 -0.15 -0.09 43 6 -0.01 -0.14 -0.06 0.00 -0.01 -0.01 -0.04 0.13 0.08 44 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 45 6 -0.03 0.11 0.07 -0.01 0.01 0.01 0.04 -0.13 -0.08 46 6 0.01 -0.13 -0.06 -0.00 -0.01 -0.01 -0.00 0.15 0.08 47 1 0.13 -0.13 -0.18 0.02 -0.02 -0.01 -0.26 0.20 0.21 48 1 0.17 0.32 0.09 0.02 0.04 0.01 -0.19 -0.39 -0.09 49 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 50 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 51 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 52 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 53 1 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 0.05 0.02 54 1 0.14 -0.17 -0.13 0.03 -0.02 -0.02 -0.35 0.17 0.26 55 1 0.08 0.25 0.00 0.01 0.03 0.01 -0.15 -0.33 -0.13 56 1 -0.04 0.04 0.09 0.00 0.00 -0.01 0.10 0.15 0.05 57 1 -0.13 -0.03 -0.06 0.00 -0.02 0.02 -0.10 -0.02 -0.04 76 77 78 A A A Frequencies -- 1049.7962 1074.0849 1078.8373 Red. masses -- 3.9368 4.7006 6.6681 Frc consts -- 2.5563 3.1950 4.5726 IR Inten -- 89.3480 51.8883 24.3117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.01 0.27 0.10 0.06 -0.05 -0.03 0.04 2 8 0.06 -0.01 0.01 -0.18 -0.06 0.03 0.04 0.01 -0.04 3 6 -0.01 0.04 -0.04 0.01 -0.07 0.04 -0.00 0.04 0.02 4 8 -0.07 -0.07 0.01 0.11 0.11 -0.08 -0.06 -0.04 0.04 5 6 0.06 0.07 0.04 -0.18 -0.10 -0.01 0.07 0.02 -0.05 6 6 0.27 0.06 -0.14 0.16 0.09 0.01 0.01 0.01 0.03 7 1 0.35 0.10 -0.10 0.24 0.13 0.03 0.01 0.05 -0.02 8 8 -0.14 -0.02 0.08 -0.10 -0.03 0.06 -0.01 0.00 -0.02 9 6 -0.06 0.04 0.00 0.04 0.01 -0.08 0.00 -0.01 -0.00 10 6 0.14 -0.14 -0.01 -0.04 -0.03 0.06 0.02 0.01 0.02 11 6 -0.09 0.02 -0.03 -0.01 -0.03 -0.06 0.03 -0.05 0.00 12 8 0.05 -0.03 0.01 -0.02 0.03 -0.02 -0.03 0.04 -0.02 13 6 -0.03 0.06 -0.07 0.01 -0.06 0.08 0.01 -0.02 0.06 14 8 -0.08 0.05 0.09 0.01 0.04 -0.07 -0.01 0.03 -0.03 15 6 0.01 0.00 0.03 -0.00 -0.01 -0.02 0.01 -0.02 -0.03 16 6 0.02 0.01 -0.01 -0.01 -0.02 -0.00 -0.06 -0.13 -0.03 17 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.07 -0.00 0.02 18 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.03 0.21 0.09 19 6 0.01 -0.00 -0.00 0.00 0.01 0.00 0.03 0.02 0.00 20 6 -0.03 -0.00 -0.00 0.02 -0.00 0.00 0.08 -0.04 -0.03 21 1 -0.03 -0.07 0.05 0.02 0.03 -0.04 0.07 -0.06 -0.07 22 1 0.05 -0.04 -0.04 -0.01 0.02 0.02 0.17 -0.09 -0.07 23 8 -0.00 -0.00 -0.00 0.03 0.03 0.00 0.26 0.26 0.03 24 6 0.00 0.01 0.00 -0.03 -0.04 -0.01 -0.27 -0.29 -0.05 25 1 0.01 0.01 0.00 -0.02 -0.03 -0.01 -0.17 -0.22 -0.04 26 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.20 -0.22 -0.06 27 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.19 -0.23 -0.02 28 1 -0.02 -0.05 -0.01 -0.01 0.00 0.01 -0.16 -0.25 -0.06 29 1 0.06 -0.03 0.00 -0.03 -0.01 -0.02 0.04 -0.22 -0.13 30 1 0.08 0.11 -0.14 0.01 -0.04 0.07 -0.05 0.01 0.08 31 1 0.08 0.14 0.02 -0.17 -0.08 -0.17 0.06 -0.02 0.02 32 1 0.04 -0.28 0.13 -0.26 -0.20 0.25 -0.00 0.01 0.03 33 8 0.02 -0.04 0.01 -0.01 -0.04 0.05 -0.00 0.00 0.00 34 6 0.00 0.03 -0.03 -0.01 0.06 -0.02 -0.00 0.00 0.00 35 1 -0.01 0.04 -0.02 0.03 -0.01 -0.04 0.00 -0.00 -0.00 36 1 0.01 0.04 -0.01 0.02 -0.07 0.00 -0.00 -0.00 -0.00 37 1 -0.01 -0.02 0.03 0.03 0.13 -0.12 0.00 0.01 -0.01 38 1 -0.30 0.19 -0.45 -0.08 0.02 -0.33 0.00 -0.02 0.00 39 1 -0.03 -0.08 0.13 -0.22 -0.04 -0.13 0.05 0.03 -0.06 40 1 -0.02 -0.08 -0.15 -0.17 -0.08 -0.01 -0.00 0.02 -0.01 41 6 0.00 0.00 -0.01 -0.01 -0.02 0.02 -0.00 0.01 -0.01 42 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.02 -0.02 43 6 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 44 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.06 -0.03 0.02 45 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 46 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.03 0.03 0.00 47 1 -0.01 0.01 0.01 0.04 -0.02 -0.02 0.06 0.03 -0.03 48 1 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.06 0.08 0.01 49 8 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.03 -0.10 -0.03 50 6 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.04 0.10 0.03 51 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.08 0.02 52 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.03 0.07 0.03 53 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.08 0.02 54 1 -0.02 0.01 0.01 0.04 0.01 -0.01 0.02 -0.02 -0.02 55 1 -0.01 -0.02 -0.00 0.01 0.03 0.02 0.03 0.00 -0.03 56 1 0.04 0.03 0.02 -0.08 -0.03 -0.09 -0.00 0.01 0.05 57 1 -0.03 -0.12 0.18 0.28 0.07 0.14 -0.07 -0.02 0.00 79 80 81 A A A Frequencies -- 1079.6136 1086.3471 1118.5704 Red. masses -- 6.1356 4.9684 4.6016 Frc consts -- 4.2135 3.4547 3.3923 IR Inten -- 97.8774 65.6740 388.9126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 -0.11 -0.06 0.17 -0.12 0.04 0.02 2 8 0.03 0.01 -0.01 0.05 -0.01 -0.13 0.08 0.02 0.00 3 6 0.03 0.01 -0.02 0.04 0.09 0.09 -0.02 -0.06 -0.00 4 8 -0.01 -0.01 0.00 -0.11 -0.09 0.07 0.07 0.06 -0.05 5 6 0.01 0.01 0.01 0.12 0.03 -0.14 -0.11 0.00 0.05 6 6 0.00 -0.01 -0.00 0.11 0.05 0.09 0.00 -0.08 -0.01 7 1 0.01 -0.00 -0.02 0.20 0.19 -0.02 0.16 -0.05 0.07 8 8 0.01 0.01 -0.00 -0.04 0.01 -0.00 0.06 0.05 0.05 9 6 -0.01 -0.01 0.00 0.01 -0.06 -0.13 -0.00 -0.12 -0.21 10 6 0.02 0.01 0.00 -0.05 0.09 0.16 -0.02 -0.04 0.15 11 6 -0.00 -0.01 -0.01 0.08 -0.08 -0.09 -0.01 0.07 -0.08 12 8 -0.00 0.01 0.00 -0.09 0.06 -0.02 0.09 -0.06 0.03 13 6 -0.00 0.00 0.01 0.09 -0.10 0.11 -0.11 0.05 -0.04 14 8 -0.00 0.00 -0.00 0.02 0.01 -0.12 0.04 -0.05 -0.01 15 6 0.00 -0.00 -0.00 0.00 -0.02 -0.05 -0.04 0.07 0.04 16 6 -0.01 -0.03 -0.01 -0.01 0.01 0.02 0.02 0.02 0.00 17 6 -0.02 -0.00 0.00 0.00 0.02 0.01 0.03 -0.03 -0.02 18 6 -0.01 0.06 0.03 0.01 -0.05 -0.02 -0.02 0.02 0.01 19 6 0.01 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.00 20 6 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.00 21 1 0.02 -0.02 -0.01 0.01 0.11 -0.03 -0.05 -0.18 -0.07 22 1 0.05 -0.03 -0.03 -0.07 0.07 0.06 -0.01 -0.00 -0.00 23 8 0.07 0.07 0.01 -0.06 -0.06 -0.01 0.02 0.02 0.00 24 6 -0.07 -0.08 -0.01 0.06 0.06 0.01 -0.01 -0.02 -0.00 25 1 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.03 -0.03 -0.00 26 1 -0.05 -0.06 -0.02 0.05 0.05 0.01 -0.01 -0.00 0.00 27 1 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.01 -0.00 0.00 28 1 -0.05 -0.08 -0.02 0.05 0.16 0.05 -0.03 -0.26 -0.10 29 1 0.02 -0.06 -0.03 -0.08 0.09 0.02 0.04 0.01 0.00 30 1 -0.01 0.01 0.01 -0.00 -0.11 0.16 -0.02 0.13 -0.10 31 1 0.01 -0.02 0.01 0.16 0.07 -0.11 0.13 0.11 0.01 32 1 0.03 0.03 -0.01 -0.26 -0.01 0.31 -0.19 -0.18 0.29 33 8 0.00 0.00 -0.00 -0.02 0.02 0.03 -0.03 0.20 -0.07 34 6 0.00 -0.00 0.00 -0.02 0.01 0.02 -0.03 -0.12 0.16 35 1 -0.00 0.00 0.00 0.05 -0.07 -0.01 0.08 -0.15 0.05 36 1 -0.00 0.01 -0.00 0.01 -0.13 0.02 -0.01 -0.25 0.09 37 1 -0.00 -0.01 0.00 0.03 0.16 -0.17 0.05 0.17 -0.22 38 1 -0.00 -0.01 0.01 -0.02 -0.12 -0.20 -0.00 -0.11 -0.20 39 1 -0.01 -0.02 0.03 0.04 0.04 -0.20 -0.11 -0.11 0.15 40 1 0.03 0.00 -0.01 -0.06 0.01 -0.08 0.04 -0.04 -0.09 41 6 -0.00 0.01 -0.00 -0.01 0.03 -0.02 -0.02 -0.00 0.01 42 6 -0.07 0.03 0.05 0.01 -0.02 -0.01 0.00 -0.00 -0.00 43 6 -0.00 0.02 0.01 -0.02 -0.01 0.01 0.01 0.00 -0.00 44 6 0.20 0.10 -0.05 0.01 0.01 0.00 -0.02 -0.00 0.01 45 6 0.02 -0.05 -0.03 0.01 -0.01 -0.01 0.01 0.00 -0.00 46 6 -0.09 -0.10 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 47 1 -0.27 -0.08 0.09 -0.07 0.01 0.01 0.01 -0.01 -0.01 48 1 -0.19 -0.28 -0.05 0.02 0.01 -0.01 0.08 0.07 -0.00 49 8 0.10 0.33 0.11 0.00 0.01 0.00 -0.00 -0.01 -0.00 50 6 -0.13 -0.36 -0.11 0.00 -0.01 -0.00 0.00 0.01 0.00 51 1 -0.10 -0.28 -0.06 -0.01 -0.02 -0.00 0.01 0.01 0.01 52 1 -0.11 -0.26 -0.10 -0.01 -0.02 -0.00 0.00 0.01 0.00 53 1 -0.11 -0.25 -0.06 0.00 0.01 0.00 0.00 0.02 0.01 54 1 -0.19 0.06 0.12 -0.11 -0.00 0.06 0.05 -0.00 -0.02 55 1 -0.11 -0.01 0.05 0.00 0.00 -0.05 0.02 0.01 -0.00 56 1 0.06 0.02 -0.00 0.01 0.04 0.11 -0.07 -0.09 0.01 57 1 -0.06 -0.02 0.00 -0.15 -0.06 0.13 -0.08 -0.02 0.12 82 83 84 A A A Frequencies -- 1123.4363 1131.0433 1144.7172 Red. masses -- 4.3260 4.5650 1.3373 Frc consts -- 3.2168 3.4407 1.0325 IR Inten -- 58.6592 419.1162 17.3204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.08 0.04 -0.09 0.03 0.00 -0.01 -0.01 -0.02 2 8 0.13 0.03 0.01 0.10 0.04 0.04 0.00 -0.00 -0.01 3 6 -0.04 -0.06 -0.03 -0.03 -0.07 -0.04 -0.00 0.03 0.02 4 8 0.09 0.04 -0.05 0.08 0.06 -0.04 0.00 -0.01 -0.00 5 6 -0.12 0.09 0.10 -0.10 -0.01 0.02 0.01 -0.00 0.01 6 6 0.07 -0.12 -0.12 -0.02 -0.07 0.02 0.00 0.00 -0.01 7 1 0.10 -0.19 0.02 0.08 -0.06 0.08 -0.01 -0.01 -0.01 8 8 -0.07 -0.01 0.01 0.05 0.03 0.00 -0.00 -0.00 0.00 9 6 0.08 0.06 0.07 -0.03 -0.06 -0.02 0.01 0.00 -0.01 10 6 -0.11 0.17 -0.00 0.16 -0.14 -0.04 -0.01 -0.01 0.00 11 6 0.10 -0.09 -0.02 -0.04 -0.13 0.06 0.01 -0.01 0.03 12 8 -0.05 0.02 0.02 -0.09 0.12 -0.05 -0.01 0.01 -0.01 13 6 0.02 0.01 -0.00 0.11 -0.11 0.11 0.02 -0.01 0.01 14 8 0.04 -0.08 -0.04 -0.10 0.18 -0.02 -0.00 0.01 -0.00 15 6 -0.00 0.00 -0.01 0.07 -0.08 -0.06 -0.02 -0.01 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.05 -0.01 -0.00 0.02 0.01 17 6 -0.00 -0.00 0.00 -0.06 0.05 0.04 0.02 -0.02 -0.01 18 6 -0.00 0.01 0.00 0.03 -0.02 -0.02 -0.02 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.01 20 6 -0.00 0.00 -0.00 -0.02 0.02 0.02 0.02 -0.02 -0.01 21 1 0.00 0.00 0.00 0.08 0.37 0.11 -0.02 -0.16 -0.06 22 1 0.01 -0.01 -0.01 0.08 -0.08 -0.05 -0.10 0.13 0.08 23 8 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.00 25 1 -0.00 -0.00 -0.00 0.06 0.06 0.01 -0.03 -0.03 -0.00 26 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.03 0.01 27 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 0.03 0.01 28 1 -0.01 -0.01 -0.01 0.06 0.47 0.18 -0.04 -0.21 -0.08 29 1 -0.00 0.00 0.00 0.04 -0.11 -0.07 -0.13 0.14 0.09 30 1 -0.13 -0.05 0.11 0.04 -0.10 0.13 0.02 -0.02 0.01 31 1 0.24 -0.18 0.17 0.00 -0.09 0.07 0.06 0.05 0.03 32 1 -0.14 0.21 -0.03 0.22 -0.06 -0.09 -0.01 -0.01 0.00 33 8 0.00 -0.14 0.06 -0.00 0.09 -0.04 -0.00 0.00 -0.00 34 6 -0.00 0.10 -0.09 0.00 -0.06 0.04 -0.00 -0.00 0.01 35 1 -0.00 0.06 -0.07 -0.01 0.02 0.03 0.01 -0.01 -0.00 36 1 0.02 0.02 -0.01 -0.02 0.03 0.00 0.00 -0.02 0.01 37 1 0.02 0.03 0.01 -0.01 -0.05 0.03 0.00 0.02 -0.02 38 1 0.08 -0.08 0.03 -0.06 0.12 -0.03 0.01 0.00 -0.02 39 1 -0.11 -0.20 0.40 -0.12 -0.09 0.08 0.02 0.01 0.01 40 1 0.12 -0.09 -0.30 0.02 -0.03 -0.08 -0.03 -0.01 0.01 41 6 -0.05 -0.01 0.02 -0.03 -0.02 0.01 -0.00 -0.04 -0.02 42 6 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.06 0.01 0.04 43 6 0.02 0.01 -0.00 0.03 0.02 -0.00 0.05 0.05 -0.00 44 6 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.02 -0.02 -0.02 45 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 0.00 0.03 46 6 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.05 0.03 -0.01 47 1 0.08 -0.03 -0.05 0.11 -0.02 -0.06 0.43 -0.02 -0.23 48 1 0.07 0.05 -0.01 -0.02 -0.02 0.00 -0.39 -0.36 0.02 49 8 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 50 6 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 51 1 0.01 0.01 0.00 0.01 0.02 -0.00 0.04 0.04 -0.01 52 1 0.00 0.01 0.00 0.01 0.01 0.00 0.05 0.03 0.00 53 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.09 -0.03 54 1 0.06 0.01 -0.02 0.12 0.01 -0.06 0.33 0.02 -0.15 55 1 0.03 0.03 0.01 -0.03 -0.02 0.02 -0.27 -0.20 0.04 56 1 -0.12 -0.14 0.01 -0.06 -0.10 -0.01 0.03 0.06 0.01 57 1 -0.17 -0.04 0.17 -0.13 0.05 -0.08 -0.03 -0.01 -0.04 85 86 87 A A A Frequencies -- 1146.4040 1148.5743 1162.7145 Red. masses -- 1.5659 3.0874 2.7267 Frc consts -- 1.2125 2.3998 2.1719 IR Inten -- 31.5467 112.3141 45.4022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.08 -0.05 0.13 -0.02 0.19 -0.10 2 8 0.01 0.00 -0.02 0.09 0.04 -0.02 -0.05 -0.04 0.01 3 6 0.00 0.01 0.02 -0.00 -0.07 0.02 0.00 0.04 -0.00 4 8 0.00 0.01 -0.00 0.04 0.08 -0.03 -0.01 -0.05 0.04 5 6 -0.00 -0.02 -0.02 -0.07 -0.09 -0.09 -0.01 0.03 -0.15 6 6 0.01 0.02 0.03 0.02 0.03 0.16 0.12 -0.13 0.16 7 1 0.04 0.06 0.01 0.19 0.17 0.13 0.37 -0.30 0.58 8 8 -0.01 -0.00 -0.01 0.03 0.02 -0.04 -0.06 -0.01 -0.04 9 6 -0.01 -0.00 0.01 -0.11 -0.01 0.06 0.03 -0.00 0.05 10 6 -0.01 0.04 0.01 0.10 0.06 -0.01 -0.01 -0.02 -0.03 11 6 -0.01 0.04 -0.05 -0.10 0.03 -0.12 0.00 0.01 0.01 12 8 0.04 -0.04 0.02 0.01 -0.04 0.01 0.01 -0.01 0.02 13 6 -0.06 0.02 -0.03 0.02 0.03 -0.02 -0.01 0.01 -0.01 14 8 0.02 -0.04 0.01 -0.01 -0.02 0.03 0.00 -0.00 0.01 15 6 0.03 0.03 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.01 16 6 0.01 -0.05 -0.02 -0.01 0.03 0.01 0.00 0.00 0.00 17 6 -0.03 0.03 0.02 0.02 -0.02 -0.01 0.00 -0.00 -0.00 18 6 0.03 0.00 -0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.00 19 6 -0.01 -0.07 -0.02 0.01 0.04 0.01 -0.00 -0.00 -0.00 20 6 -0.05 0.04 0.03 0.02 -0.02 -0.02 -0.00 0.00 -0.00 21 1 0.02 0.31 0.12 -0.01 -0.17 -0.06 -0.00 -0.03 0.01 22 1 0.22 -0.28 -0.17 -0.09 0.13 0.07 -0.00 -0.00 -0.00 23 8 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 24 6 -0.02 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.06 0.06 0.01 -0.04 -0.04 -0.01 0.00 0.00 0.00 26 1 -0.01 -0.05 -0.03 0.00 0.03 0.02 -0.00 -0.00 -0.00 27 1 -0.00 -0.06 -0.01 -0.00 0.03 0.00 0.00 -0.00 0.00 28 1 0.08 0.41 0.15 -0.06 -0.28 -0.10 0.00 -0.01 -0.01 29 1 0.29 -0.30 -0.20 -0.17 0.18 0.13 0.02 -0.01 -0.01 30 1 -0.05 0.04 -0.03 0.13 0.01 -0.08 0.01 0.02 -0.02 31 1 -0.05 -0.02 -0.04 -0.28 -0.06 -0.22 0.01 -0.07 0.07 32 1 -0.03 0.04 0.01 0.16 0.11 -0.07 0.07 0.06 -0.11 33 8 0.00 -0.00 0.00 0.02 -0.05 0.02 -0.01 0.03 -0.02 34 6 0.00 0.00 -0.00 0.03 0.02 -0.06 0.01 -0.02 0.02 35 1 -0.01 0.00 0.00 -0.07 0.11 0.00 -0.02 -0.06 0.05 36 1 -0.00 0.01 -0.00 -0.01 0.21 -0.06 -0.01 0.02 -0.02 37 1 -0.00 -0.01 0.01 -0.05 -0.19 0.18 -0.02 -0.02 0.01 38 1 0.01 -0.05 0.05 -0.09 0.07 0.14 0.08 -0.06 0.14 39 1 -0.01 0.02 -0.07 -0.12 0.02 -0.27 -0.02 -0.09 -0.04 40 1 -0.05 -0.00 0.03 -0.12 -0.01 0.05 0.01 -0.04 -0.25 41 6 -0.01 -0.02 -0.01 -0.04 -0.00 0.01 0.01 -0.00 -0.00 42 6 -0.03 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 43 6 0.03 0.03 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 44 6 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 45 6 -0.03 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 46 6 0.03 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 47 1 0.23 -0.01 -0.13 0.03 -0.01 -0.03 0.01 -0.00 -0.00 48 1 -0.20 -0.18 0.01 0.06 0.05 -0.01 -0.04 -0.03 0.00 49 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 50 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 51 1 0.02 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 52 1 0.03 0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 53 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 54 1 0.18 0.01 -0.09 0.05 0.00 -0.02 -0.03 0.00 0.01 55 1 -0.15 -0.10 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 56 1 0.00 0.01 0.02 -0.07 -0.11 0.01 0.04 0.04 0.02 57 1 0.00 -0.02 0.05 -0.07 0.01 0.07 -0.05 0.28 -0.23 88 89 90 A A A Frequencies -- 1167.6806 1181.2320 1185.3251 Red. masses -- 4.0268 2.6625 1.2709 Frc consts -- 3.2349 2.1888 1.0520 IR Inten -- 117.1602 36.9713 0.6853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.05 -0.09 -0.11 -0.14 0.00 0.00 0.00 2 8 -0.02 -0.01 0.00 0.06 0.02 0.04 -0.00 -0.00 0.00 3 6 -0.01 0.03 -0.01 -0.01 -0.07 -0.01 -0.00 0.00 -0.00 4 8 0.00 -0.03 0.02 0.01 0.07 -0.04 0.00 -0.00 0.00 5 6 -0.00 0.03 -0.02 -0.01 -0.12 -0.02 0.00 0.00 0.00 6 6 -0.10 -0.11 0.06 0.07 0.08 0.07 -0.00 -0.00 -0.00 7 1 -0.02 -0.19 0.20 0.14 0.10 0.11 -0.00 -0.00 0.00 8 8 0.19 0.07 0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 9 6 -0.20 0.09 -0.18 0.02 0.06 -0.02 0.00 -0.00 -0.00 10 6 -0.02 -0.07 0.10 -0.09 -0.03 0.03 0.00 -0.00 -0.00 11 6 0.02 0.03 0.01 0.05 0.07 0.15 -0.00 -0.00 -0.00 12 8 0.02 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 13 6 -0.03 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 14 8 0.01 0.02 -0.02 0.02 -0.00 -0.02 -0.00 0.00 0.00 15 6 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -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 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 21 1 0.00 0.04 0.01 0.01 0.05 0.02 0.00 0.00 0.00 22 1 0.05 -0.06 -0.04 0.03 -0.04 -0.02 0.00 -0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 1 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 26 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 27 1 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 28 1 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 1 0.06 -0.06 -0.04 0.02 -0.02 -0.01 -0.00 0.00 0.00 30 1 -0.03 -0.01 0.02 -0.03 -0.04 0.03 -0.00 0.00 0.00 31 1 0.05 0.00 0.06 0.29 0.36 0.18 -0.00 -0.00 -0.00 32 1 -0.13 -0.34 0.31 0.01 -0.07 0.02 0.00 -0.00 -0.00 33 8 0.05 -0.18 0.07 0.01 -0.04 0.00 -0.00 0.00 -0.00 34 6 0.01 0.09 -0.11 -0.01 0.03 -0.00 0.00 -0.00 0.00 35 1 -0.01 0.13 -0.09 0.03 -0.07 -0.00 -0.00 0.00 0.00 36 1 0.02 0.11 -0.06 0.01 -0.08 0.00 -0.00 0.00 -0.00 37 1 -0.02 -0.04 0.05 0.01 0.09 -0.07 -0.00 -0.00 0.00 38 1 -0.28 0.42 -0.27 0.02 0.02 -0.03 -0.00 0.00 -0.00 39 1 0.07 -0.02 0.09 -0.10 0.07 -0.30 0.00 -0.00 0.00 40 1 0.03 -0.00 -0.08 -0.18 -0.02 0.21 -0.00 -0.00 -0.00 41 6 0.01 -0.00 -0.00 0.02 0.00 -0.01 -0.00 0.00 -0.00 42 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 43 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 44 6 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 45 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 46 6 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 47 1 0.02 0.00 -0.01 -0.14 0.03 0.08 -0.00 0.00 -0.00 48 1 -0.04 -0.03 0.00 0.07 0.08 0.01 -0.00 0.00 -0.01 49 8 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.03 0.03 -0.05 50 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.06 -0.05 0.11 51 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.26 -0.52 -0.34 52 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 0.66 0.05 53 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.11 0.11 -0.22 54 1 0.02 -0.00 -0.01 0.03 -0.01 -0.02 -0.01 0.01 -0.01 55 1 -0.03 -0.03 0.00 -0.02 -0.03 -0.01 0.00 -0.00 0.00 56 1 0.01 0.04 0.00 0.05 -0.01 -0.01 -0.00 0.00 -0.00 57 1 0.01 0.13 -0.09 -0.33 -0.06 -0.44 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 1185.3432 1189.2000 1205.1720 Red. masses -- 1.2709 1.2837 1.1659 Frc consts -- 1.0521 1.0696 0.9977 IR Inten -- 0.7265 1.0286 61.2848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 -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 -0.01 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.03 0.00 0.03 -0.00 -0.01 0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.02 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 0.02 17 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.01 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.04 0.01 21 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.16 0.53 0.18 22 1 -0.01 0.01 -0.02 -0.00 0.00 0.00 0.30 -0.28 -0.19 23 8 -0.01 0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 24 6 0.03 -0.05 0.12 0.00 0.00 0.00 -0.00 0.03 0.01 25 1 -0.06 0.10 -0.24 -0.00 -0.00 -0.00 0.05 0.06 0.01 26 1 0.42 0.52 -0.10 0.00 0.00 0.00 -0.00 -0.06 -0.03 27 1 -0.50 -0.39 -0.22 -0.00 -0.00 -0.00 0.00 -0.07 -0.02 28 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.14 -0.40 -0.13 29 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.33 0.26 0.20 30 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.06 0.02 31 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 32 1 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.02 0.01 33 8 -0.00 0.00 -0.00 0.06 0.03 0.03 0.00 0.00 -0.00 34 6 0.00 -0.00 0.00 -0.12 -0.04 -0.05 -0.00 0.00 0.01 35 1 -0.00 -0.00 0.00 0.18 0.56 -0.39 0.01 -0.02 0.00 36 1 -0.00 0.00 -0.00 0.13 -0.37 0.50 0.00 -0.02 0.00 37 1 -0.00 -0.00 0.00 0.24 -0.03 0.15 0.00 0.02 -0.02 38 1 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.01 -0.02 0.00 39 1 0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 40 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 41 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 44 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 46 6 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 -0.02 0.01 0.01 48 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 49 8 -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 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 52 1 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 53 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.02 55 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.00 56 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 57 1 0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 0.01 0.01 94 95 96 A A A Frequencies -- 1207.8968 1218.5541 1218.6827 Red. masses -- 1.1640 1.3933 1.3931 Frc consts -- 1.0006 1.2189 1.2191 IR Inten -- 32.2072 4.5509 11.5294 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 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 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.01 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 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.03 0.01 17 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 18 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.06 -0.03 19 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 0.01 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 21 1 -0.01 -0.04 -0.01 0.01 0.01 0.00 -0.04 -0.05 -0.01 22 1 -0.02 0.02 0.01 0.04 -0.03 -0.02 -0.20 0.15 0.11 23 8 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.06 0.00 -0.02 24 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.11 0.06 0.05 25 1 -0.01 -0.01 -0.00 -0.12 -0.12 -0.01 0.51 0.49 0.06 26 1 0.00 0.01 0.00 0.01 0.08 0.05 -0.04 -0.34 -0.22 27 1 -0.00 0.01 0.00 -0.00 0.09 0.02 0.00 -0.40 -0.07 28 1 0.01 0.03 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.01 29 1 0.02 -0.02 -0.01 0.01 -0.02 -0.01 -0.03 0.06 0.03 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 31 1 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 33 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 36 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 37 1 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 39 1 0.04 0.02 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 40 1 -0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 6 0.02 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 42 6 -0.03 -0.04 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 43 6 0.05 0.01 -0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.00 44 6 -0.02 -0.02 -0.00 -0.07 -0.00 0.03 -0.02 -0.00 0.01 45 6 0.02 0.03 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 46 6 -0.03 0.03 0.03 0.02 0.02 0.00 0.00 0.01 0.00 47 1 -0.36 0.08 0.22 0.05 0.02 -0.02 0.01 0.00 -0.00 48 1 0.27 0.31 0.01 -0.02 -0.00 0.01 -0.00 0.00 0.00 49 8 0.03 0.01 -0.01 -0.03 0.04 0.04 -0.01 0.01 0.01 50 6 -0.03 -0.01 0.01 0.11 -0.04 -0.07 0.03 -0.01 -0.02 51 1 0.06 0.05 -0.02 -0.28 -0.26 0.11 -0.07 -0.06 0.03 52 1 0.07 0.04 -0.00 -0.35 -0.20 -0.02 -0.08 -0.05 -0.00 53 1 -0.04 -0.09 -0.03 0.19 0.65 0.22 0.04 0.15 0.05 54 1 0.43 -0.04 -0.24 0.24 -0.05 -0.15 0.06 -0.01 -0.04 55 1 -0.40 -0.42 -0.01 -0.04 -0.07 -0.01 -0.01 -0.02 -0.00 56 1 -0.03 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 57 1 0.04 0.01 0.04 0.01 0.00 0.00 -0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 1227.9217 1246.3368 1249.3780 Red. masses -- 1.5793 1.9010 1.8837 Frc consts -- 1.4030 1.7398 1.7324 IR Inten -- 31.4557 18.3191 19.1095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.02 0.02 2 8 0.00 0.00 -0.01 0.01 0.01 0.02 -0.00 0.01 0.00 3 6 0.00 0.00 0.00 -0.07 -0.05 0.03 -0.03 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.02 0.04 -0.00 0.02 -0.02 0.00 5 6 -0.00 0.00 -0.01 0.01 -0.04 0.00 -0.02 0.04 -0.00 6 6 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.02 7 1 -0.03 -0.02 0.02 0.05 -0.10 0.16 -0.05 0.10 -0.15 8 8 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.06 0.05 0.04 -0.00 -0.01 0.00 0.00 0.01 0.01 10 6 0.03 -0.01 -0.03 0.01 0.01 -0.00 0.00 -0.02 -0.00 11 6 -0.01 -0.00 -0.02 -0.00 -0.02 -0.02 -0.00 0.00 0.01 12 8 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 13 6 0.00 0.01 -0.00 -0.01 0.02 0.00 0.05 -0.08 -0.02 14 8 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.01 0.02 -0.01 15 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 -0.08 0.13 0.10 16 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.02 18 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 19 6 -0.00 0.01 0.00 0.00 0.02 0.01 -0.01 -0.07 -0.03 20 6 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 0.06 0.02 21 1 -0.01 -0.03 -0.01 0.00 -0.00 -0.01 -0.02 -0.02 0.00 22 1 -0.03 0.04 0.02 -0.03 0.05 0.03 0.10 -0.17 -0.09 23 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 25 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 27 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 28 1 0.01 0.04 0.02 0.00 0.06 0.02 -0.01 -0.25 -0.09 29 1 -0.01 0.00 0.00 -0.04 0.03 0.02 0.15 -0.10 -0.07 30 1 0.01 0.02 -0.01 -0.07 0.09 0.03 0.23 -0.38 -0.08 31 1 -0.10 -0.06 -0.06 0.08 -0.08 0.09 -0.11 0.04 -0.10 32 1 0.16 -0.03 -0.07 -0.03 -0.01 0.02 0.06 0.05 -0.06 33 8 0.05 -0.07 -0.07 -0.00 0.00 -0.00 0.00 -0.01 -0.01 34 6 -0.07 0.09 0.09 -0.00 0.00 0.00 -0.01 0.01 0.00 35 1 0.18 -0.34 -0.02 0.00 -0.01 0.00 0.01 -0.02 -0.01 36 1 0.03 -0.49 0.06 0.00 -0.01 -0.00 0.00 -0.03 0.00 37 1 0.07 0.50 -0.43 0.00 0.01 -0.01 0.01 0.03 -0.02 38 1 0.02 -0.20 0.10 -0.01 -0.01 -0.02 0.01 0.01 0.03 39 1 -0.01 -0.01 0.00 0.32 0.19 0.01 -0.33 -0.19 0.00 40 1 0.00 -0.00 -0.02 -0.26 -0.10 0.04 0.27 0.10 -0.06 41 6 -0.01 -0.00 0.00 0.19 0.09 -0.05 0.08 0.05 -0.01 42 6 -0.00 -0.00 0.00 0.04 0.01 -0.01 0.01 -0.01 -0.01 43 6 0.00 0.00 -0.00 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 44 6 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 45 6 0.00 -0.00 -0.00 -0.05 0.02 0.04 -0.02 0.01 0.01 46 6 -0.00 -0.00 0.00 0.04 -0.00 -0.02 0.02 -0.01 -0.01 47 1 0.00 -0.00 -0.00 -0.10 0.03 0.06 -0.03 0.00 0.02 48 1 0.02 0.01 -0.00 -0.25 -0.18 0.03 -0.10 -0.07 0.01 49 8 -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 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 52 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 53 1 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 54 1 0.02 0.00 -0.01 -0.25 -0.04 0.11 -0.10 -0.02 0.04 55 1 -0.01 -0.00 -0.00 -0.16 -0.21 -0.03 -0.13 -0.16 -0.01 56 1 -0.00 -0.00 0.00 -0.45 -0.28 -0.02 -0.26 -0.27 0.12 57 1 0.00 0.01 0.03 0.06 -0.10 0.24 -0.03 0.08 -0.14 100 101 102 A A A Frequencies -- 1250.1142 1294.1487 1296.7268 Red. masses -- 1.5463 1.5983 4.1606 Frc consts -- 1.4238 1.5772 4.1220 IR Inten -- 45.2653 19.6383 181.1461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 0.00 -0.01 -0.05 0.00 -0.00 0.01 2 8 0.01 -0.00 0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.01 3 6 0.02 -0.02 0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.01 4 8 -0.03 0.04 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 5 6 0.02 -0.06 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 6 6 -0.01 0.00 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.00 7 1 0.04 -0.14 0.19 -0.03 -0.07 0.11 0.02 0.03 -0.03 8 8 0.00 -0.00 0.00 0.02 0.00 -0.01 -0.01 -0.00 0.00 9 6 0.00 -0.00 0.01 -0.02 -0.03 0.04 0.01 0.00 -0.01 10 6 0.01 -0.00 -0.01 0.06 0.08 0.01 -0.01 -0.01 -0.00 11 6 -0.00 -0.03 -0.02 -0.12 -0.11 -0.02 0.01 0.01 -0.00 12 8 -0.03 0.01 -0.00 0.03 0.00 -0.00 -0.01 0.00 0.00 13 6 0.04 -0.06 -0.02 -0.00 -0.00 0.01 0.01 -0.01 -0.01 14 8 -0.01 0.02 -0.01 -0.01 -0.02 -0.02 -0.01 0.02 -0.01 15 6 -0.05 0.10 0.07 -0.01 0.00 0.01 0.08 0.04 0.00 16 6 0.00 0.02 0.00 0.00 0.00 -0.00 -0.09 -0.04 0.01 17 6 0.04 -0.01 -0.01 0.00 0.00 -0.00 -0.02 0.02 0.01 18 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.28 0.11 19 6 -0.00 -0.05 -0.02 0.00 -0.00 -0.00 -0.11 0.07 0.06 20 6 0.00 0.04 0.01 0.00 0.01 0.00 0.05 -0.08 -0.05 21 1 -0.01 -0.02 -0.00 0.00 0.02 0.01 -0.02 -0.36 -0.14 22 1 0.07 -0.13 -0.07 -0.01 0.00 0.00 0.15 -0.16 -0.10 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.20 -0.08 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.11 0.03 25 1 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.05 0.02 26 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.23 -0.10 27 1 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.24 -0.09 28 1 -0.01 -0.18 -0.07 0.00 -0.00 -0.00 -0.07 -0.14 -0.04 29 1 0.10 -0.06 -0.05 0.01 -0.00 -0.00 0.21 -0.31 -0.19 30 1 0.14 -0.28 -0.04 -0.03 -0.10 0.04 -0.08 -0.17 0.08 31 1 0.06 -0.09 0.07 0.50 0.52 0.11 -0.05 -0.06 -0.01 32 1 0.02 0.04 -0.03 -0.21 0.23 0.04 0.11 -0.09 -0.01 33 8 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 34 6 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 35 1 0.01 -0.02 0.00 0.02 -0.03 -0.00 -0.00 0.01 0.00 36 1 0.00 -0.02 0.00 -0.00 -0.03 -0.01 -0.00 0.01 0.00 37 1 0.00 0.02 -0.02 0.00 0.04 -0.04 -0.00 -0.01 0.01 38 1 -0.01 0.01 -0.01 -0.07 0.04 -0.06 0.02 -0.03 0.01 39 1 0.47 0.28 0.01 -0.13 -0.06 -0.04 0.01 -0.00 0.01 40 1 -0.39 -0.15 0.06 0.10 0.05 0.03 0.01 0.00 -0.01 41 6 -0.05 -0.03 -0.00 0.02 -0.02 -0.01 0.03 -0.02 -0.03 42 6 -0.01 0.01 0.01 0.02 0.01 -0.01 0.07 0.02 -0.03 43 6 0.01 0.02 0.01 -0.02 0.00 0.01 -0.07 0.01 0.04 44 6 -0.01 -0.01 -0.00 -0.03 -0.03 0.00 -0.13 -0.09 0.02 45 6 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.02 0.01 0.01 46 6 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 0.04 0.02 47 1 0.00 0.00 -0.01 0.03 0.01 -0.01 0.20 0.02 -0.09 48 1 0.05 0.04 -0.01 -0.01 0.00 0.01 0.02 0.06 0.02 49 8 0.00 0.00 0.00 0.03 0.02 -0.01 0.10 0.06 -0.02 50 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.04 -0.05 -0.01 51 1 0.00 -0.00 0.00 0.03 0.02 -0.00 0.11 0.08 -0.02 52 1 0.00 -0.00 -0.00 0.03 0.02 -0.00 0.11 0.08 -0.02 53 1 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.01 54 1 0.06 0.01 -0.02 0.03 -0.00 -0.01 0.06 -0.02 -0.04 55 1 0.09 0.11 0.00 0.05 0.04 -0.00 0.13 0.08 -0.03 56 1 0.15 0.22 -0.15 0.10 0.01 0.10 -0.01 0.00 0.02 57 1 0.03 -0.15 0.26 0.41 0.18 0.08 0.01 0.02 -0.02 103 104 105 A A A Frequencies -- 1297.8232 1314.6246 1326.1213 Red. masses -- 4.3480 1.2700 1.2083 Frc consts -- 4.3149 1.2932 1.2519 IR Inten -- 362.6498 6.8949 5.6601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.02 0.01 -0.06 0.01 0.05 0.01 2 8 -0.00 0.00 0.02 0.00 -0.01 0.00 0.01 -0.01 -0.00 3 6 0.04 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 6 6 -0.01 0.02 0.00 -0.01 0.10 0.02 0.02 0.02 0.00 7 1 -0.04 -0.07 0.10 -0.15 -0.18 0.30 -0.20 -0.15 0.05 8 8 0.01 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 9 6 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.03 10 6 0.02 0.03 0.01 -0.01 -0.01 -0.00 -0.04 -0.00 0.03 11 6 -0.05 -0.04 -0.01 0.03 0.02 -0.04 -0.03 -0.04 0.00 12 8 0.01 0.00 0.00 -0.03 0.01 0.01 0.05 -0.02 0.00 13 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.01 14 8 -0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.02 -0.01 15 6 0.04 0.02 0.00 0.01 0.01 0.00 0.03 0.01 0.00 16 6 -0.05 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 18 6 0.00 0.15 0.06 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 19 6 -0.06 0.04 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.03 -0.05 -0.03 -0.00 0.00 0.00 -0.01 0.01 0.00 21 1 -0.01 -0.20 -0.08 -0.01 -0.02 -0.01 -0.04 -0.08 -0.02 22 1 0.09 -0.09 -0.06 0.00 -0.01 -0.00 0.04 -0.04 -0.03 23 8 0.01 -0.11 -0.05 -0.00 0.00 0.00 0.00 0.02 0.01 24 6 0.03 0.06 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 25 1 -0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 26 1 -0.00 -0.13 -0.05 0.00 0.01 0.00 -0.00 0.02 0.01 27 1 -0.00 -0.13 -0.05 0.00 0.01 0.00 -0.00 0.02 0.01 28 1 -0.04 -0.08 -0.02 0.00 0.01 0.00 0.02 0.07 0.02 29 1 0.12 -0.17 -0.10 -0.02 0.02 0.01 -0.09 0.08 0.06 30 1 -0.08 -0.13 0.07 0.02 0.03 -0.02 -0.36 -0.28 0.29 31 1 0.20 0.19 0.06 0.13 -0.35 0.30 -0.07 0.38 -0.31 32 1 -0.03 0.06 0.01 0.07 -0.08 0.01 0.43 -0.09 -0.12 33 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 34 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 35 1 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.02 0.02 0.00 36 1 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.03 0.01 37 1 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.04 0.03 38 1 -0.03 0.00 -0.03 -0.01 -0.03 -0.01 0.05 -0.09 0.04 39 1 -0.04 -0.01 -0.03 -0.37 -0.17 -0.15 -0.02 -0.02 0.01 40 1 0.02 0.02 0.04 0.25 0.14 0.13 -0.01 -0.00 -0.01 41 6 -0.06 0.04 0.05 -0.01 0.00 0.01 -0.01 0.01 0.01 42 6 -0.12 -0.03 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 0.13 -0.01 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 44 6 0.24 0.17 -0.04 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 45 6 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 46 6 0.00 -0.08 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 47 1 -0.37 -0.03 0.17 0.04 -0.00 -0.02 0.06 -0.01 -0.04 48 1 -0.05 -0.12 -0.03 0.03 0.02 -0.00 0.04 0.04 -0.00 49 8 -0.18 -0.11 0.04 0.01 0.00 -0.00 0.01 0.00 -0.00 50 6 0.07 0.10 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 1 -0.21 -0.14 0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 52 1 -0.21 -0.14 0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 53 1 0.05 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 54 1 -0.11 0.03 0.07 0.00 0.00 -0.00 -0.02 0.00 0.01 55 1 -0.22 -0.12 0.05 -0.00 -0.01 -0.00 -0.03 -0.04 -0.01 56 1 0.05 0.00 -0.01 -0.00 -0.04 0.04 -0.09 -0.00 -0.09 57 1 0.10 -0.01 0.08 0.04 -0.32 0.43 -0.18 -0.19 0.14 106 107 108 A A A Frequencies -- 1330.9116 1340.2336 1341.7984 Red. masses -- 1.2089 1.3287 1.3079 Frc consts -- 1.2617 1.4062 1.3874 IR Inten -- 18.8560 17.0608 24.3157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.01 0.01 -0.00 -0.02 0.00 0.00 -0.01 2 8 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 3 6 0.02 0.00 -0.00 0.05 0.01 -0.02 0.01 0.01 -0.01 4 8 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.01 5 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 6 6 0.03 0.03 0.01 -0.04 -0.01 -0.02 -0.02 -0.01 -0.01 7 1 -0.35 -0.25 0.07 0.34 0.19 0.03 0.16 0.08 0.02 8 8 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 9 6 -0.00 -0.01 0.01 0.01 -0.02 0.02 0.00 0.02 -0.02 10 6 0.01 -0.03 0.03 0.01 0.01 -0.01 -0.02 0.03 -0.01 11 6 -0.01 -0.02 0.03 -0.01 0.01 0.01 -0.01 -0.02 -0.01 12 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 13 6 -0.03 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.04 0.02 14 8 0.01 -0.02 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 15 6 -0.04 -0.02 -0.01 0.03 0.02 0.00 -0.08 -0.06 0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 17 6 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.04 0.01 18 6 0.00 0.02 0.01 -0.02 -0.01 0.00 0.06 0.02 -0.01 19 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.01 20 6 0.02 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.04 -0.02 21 1 0.06 0.14 0.04 -0.04 -0.13 -0.04 0.13 0.40 0.13 22 1 -0.06 0.07 0.04 0.09 -0.09 -0.06 -0.27 0.27 0.18 23 8 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 24 6 0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 25 1 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 26 1 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 0.02 0.02 27 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 28 1 -0.03 -0.08 -0.03 0.03 0.08 0.03 -0.09 -0.27 -0.08 29 1 0.11 -0.10 -0.08 -0.10 0.08 0.06 0.29 -0.25 -0.18 30 1 0.22 0.24 -0.19 -0.06 -0.01 0.03 0.09 -0.11 -0.02 31 1 -0.11 0.18 -0.19 0.03 -0.00 0.06 0.07 0.07 0.00 32 1 -0.27 0.37 -0.09 -0.17 0.06 0.03 0.26 -0.23 0.03 33 8 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 34 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 35 1 0.02 -0.00 -0.01 0.01 -0.02 -0.00 -0.02 0.01 0.01 36 1 0.00 -0.02 0.00 -0.00 -0.02 -0.01 0.00 0.02 0.00 37 1 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.04 0.03 38 1 -0.05 0.23 -0.01 -0.04 0.11 -0.04 0.05 -0.23 0.01 39 1 -0.05 -0.02 0.00 0.15 0.07 0.01 0.06 0.03 0.01 40 1 -0.07 -0.04 -0.03 0.20 0.11 0.10 0.10 0.06 0.05 41 6 -0.01 0.02 0.01 -0.04 0.07 0.05 -0.01 0.02 0.02 42 6 0.01 -0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 43 6 0.00 0.00 -0.00 0.03 0.00 -0.01 0.01 0.00 -0.00 44 6 -0.01 -0.01 -0.00 0.01 -0.05 -0.03 0.00 -0.02 -0.01 45 6 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 46 6 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.01 -0.00 0.00 47 1 0.10 -0.01 -0.06 0.38 -0.06 -0.22 0.12 -0.02 -0.07 48 1 0.06 0.06 -0.00 0.25 0.26 0.00 0.08 0.08 0.00 49 8 0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 50 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 51 1 0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 52 1 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 53 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 54 1 -0.05 0.01 0.03 -0.27 0.04 0.15 -0.09 0.01 0.05 55 1 -0.05 -0.06 -0.01 -0.24 -0.27 -0.01 -0.08 -0.08 -0.00 56 1 -0.12 -0.01 -0.12 -0.12 -0.03 -0.13 -0.02 -0.00 -0.03 57 1 -0.32 -0.21 0.03 -0.07 -0.07 -0.00 0.05 -0.02 0.06 109 110 111 A A A Frequencies -- 1347.5185 1353.5456 1360.4565 Red. masses -- 1.2385 2.4084 1.5094 Frc consts -- 1.3250 2.5998 1.6459 IR Inten -- 7.5265 64.4018 2.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 -0.02 0.00 -0.04 -0.01 -0.01 2 8 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 3 6 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.03 0.00 0.00 4 8 0.01 -0.03 0.02 -0.00 0.01 -0.01 0.01 0.01 -0.00 5 6 -0.04 -0.03 -0.03 0.01 0.01 0.01 -0.00 -0.01 0.00 6 6 -0.05 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.01 -0.00 7 1 0.39 0.22 0.06 -0.06 -0.01 -0.03 0.14 0.13 -0.06 8 8 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.03 -0.00 0.01 9 6 0.02 -0.01 0.02 0.00 -0.04 0.03 0.02 0.01 -0.03 10 6 -0.01 -0.01 0.01 0.01 -0.04 0.01 -0.07 -0.08 0.09 11 6 0.00 -0.01 0.02 0.02 0.05 -0.01 0.03 -0.01 -0.04 12 8 0.01 -0.00 -0.00 0.01 -0.00 0.02 0.00 0.01 -0.00 13 6 -0.00 -0.00 -0.00 0.04 -0.04 -0.04 -0.01 -0.00 0.01 14 8 0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.01 0.01 -0.00 15 6 -0.00 -0.00 -0.00 0.10 0.08 0.01 -0.03 -0.02 -0.01 16 6 -0.00 0.00 0.00 -0.09 0.07 0.05 0.01 -0.01 -0.01 17 6 -0.00 0.00 0.00 -0.03 -0.07 -0.02 0.01 0.02 0.01 18 6 0.01 0.00 -0.00 0.20 0.00 -0.05 -0.03 0.00 0.01 19 6 -0.00 -0.00 0.00 -0.06 -0.01 0.01 0.01 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.07 -0.09 -0.02 0.01 0.01 0.00 21 1 0.01 0.04 0.01 -0.00 0.19 0.08 0.01 0.01 -0.01 22 1 -0.02 0.02 0.01 -0.21 0.12 0.10 0.01 0.00 -0.00 23 8 -0.00 -0.00 0.00 -0.04 0.05 0.03 0.00 -0.01 -0.01 24 6 0.00 -0.00 -0.00 0.01 -0.04 -0.02 -0.00 0.01 0.00 25 1 -0.00 -0.00 -0.00 -0.05 -0.08 -0.02 0.01 0.01 0.00 26 1 0.00 0.00 0.00 0.01 0.12 0.07 -0.00 -0.02 -0.01 27 1 -0.00 0.00 0.00 -0.00 0.13 0.03 0.00 -0.02 -0.00 28 1 -0.01 -0.03 -0.01 -0.08 -0.25 -0.08 0.00 0.01 0.00 29 1 0.02 -0.02 -0.02 0.13 -0.12 -0.09 0.00 -0.00 -0.00 30 1 -0.05 0.01 0.03 -0.46 -0.03 0.27 0.02 0.16 -0.05 31 1 -0.06 0.10 -0.11 -0.06 -0.14 0.05 -0.00 0.02 -0.10 32 1 -0.06 0.14 -0.06 -0.21 0.22 -0.06 0.38 0.30 -0.33 33 8 0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.02 -0.01 -0.01 34 6 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 35 1 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.03 0.01 -0.03 36 1 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 37 1 0.00 0.03 -0.02 0.01 0.05 -0.04 0.01 0.03 -0.02 38 1 -0.02 0.22 0.02 -0.07 0.35 -0.01 0.07 0.44 0.20 39 1 0.12 0.05 0.02 -0.06 -0.02 -0.02 0.01 -0.00 0.01 40 1 0.40 0.21 0.13 -0.11 -0.05 -0.03 0.00 0.01 0.03 41 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.02 -0.04 -0.02 42 6 -0.02 -0.02 -0.00 0.00 0.01 0.00 0.02 0.04 0.01 43 6 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 44 6 -0.02 0.05 0.04 0.01 -0.01 -0.01 0.04 -0.05 -0.04 45 6 0.01 0.01 -0.00 0.00 0.00 0.00 0.02 0.03 0.01 46 6 0.03 -0.00 -0.02 -0.01 0.00 0.00 -0.03 0.00 0.02 47 1 -0.22 0.03 0.13 0.02 -0.00 -0.01 0.02 -0.00 -0.01 48 1 -0.15 -0.17 -0.01 0.01 0.02 0.00 0.03 0.04 0.01 49 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.01 50 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.02 0.01 -0.00 51 1 0.03 0.03 -0.01 -0.01 -0.01 0.00 -0.04 -0.03 0.02 52 1 0.04 0.02 0.00 -0.01 -0.00 -0.00 -0.04 -0.02 0.00 53 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 54 1 0.21 -0.03 -0.12 -0.02 0.01 0.01 -0.09 0.02 0.06 55 1 0.18 0.18 -0.00 -0.02 -0.02 0.00 -0.08 -0.06 0.01 56 1 -0.14 0.08 -0.21 0.06 -0.04 0.10 0.19 -0.01 0.23 57 1 -0.16 -0.24 0.16 0.05 0.06 -0.05 0.34 0.08 0.21 112 113 114 A A A Frequencies -- 1365.2274 1381.4412 1391.7262 Red. masses -- 4.0438 1.8183 1.2150 Frc consts -- 4.4407 2.0444 1.3866 IR Inten -- 20.6897 35.2945 6.1939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.03 -0.00 2 8 -0.03 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 3 6 0.09 0.01 -0.05 0.00 0.00 -0.01 -0.02 0.02 -0.05 4 8 -0.03 0.03 -0.00 -0.00 0.01 -0.00 -0.01 0.03 0.00 5 6 0.02 -0.01 0.02 0.02 0.00 0.01 0.02 -0.02 0.01 6 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.05 0.01 -0.04 7 1 -0.01 -0.00 -0.04 -0.02 -0.03 0.03 0.21 -0.02 0.20 8 8 -0.01 -0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 9 6 0.01 0.00 -0.02 0.01 -0.09 0.06 0.01 0.02 0.01 10 6 -0.05 -0.04 0.05 0.00 0.01 -0.03 0.02 0.00 -0.03 11 6 0.01 0.00 -0.04 0.03 0.05 0.00 0.03 -0.02 0.05 12 8 -0.01 0.01 0.00 0.01 -0.03 0.02 0.01 -0.00 -0.01 13 6 -0.00 -0.00 0.00 0.04 0.09 -0.02 -0.00 -0.01 -0.00 14 8 0.01 0.01 0.00 -0.02 0.00 -0.02 -0.00 -0.00 0.00 15 6 -0.01 -0.00 -0.00 -0.09 -0.07 0.01 0.00 0.01 -0.00 16 6 0.00 -0.00 -0.00 0.04 -0.04 -0.03 -0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.02 0.08 0.03 0.00 -0.00 -0.00 18 6 -0.01 0.00 0.00 -0.08 0.00 0.02 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.06 -0.02 -0.03 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.04 0.01 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.04 0.05 0.02 -0.00 -0.00 -0.00 22 1 0.00 0.00 0.00 -0.07 0.11 0.06 0.01 -0.01 -0.01 23 8 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.03 0.03 0.01 -0.00 -0.00 0.00 26 1 -0.00 -0.01 -0.00 -0.01 -0.04 -0.02 0.00 0.00 -0.00 27 1 -0.00 -0.01 -0.00 -0.01 -0.04 -0.01 0.00 -0.00 0.00 28 1 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 -0.00 -0.00 29 1 0.00 0.00 -0.00 0.04 -0.04 -0.02 0.00 -0.00 -0.00 30 1 0.02 0.09 -0.03 -0.38 -0.43 0.35 -0.01 0.05 -0.01 31 1 0.11 -0.05 0.08 -0.07 -0.16 0.05 -0.26 0.13 -0.29 32 1 0.28 0.15 -0.20 -0.16 -0.08 0.08 -0.19 0.00 0.06 33 8 0.01 -0.00 -0.00 0.02 0.01 -0.03 -0.01 0.00 0.00 34 6 -0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.01 35 1 0.01 0.01 -0.01 0.05 -0.01 -0.02 -0.02 -0.02 0.02 36 1 -0.00 0.00 -0.01 -0.02 -0.01 -0.03 0.01 -0.01 0.02 37 1 0.01 0.01 -0.01 0.01 0.08 -0.08 -0.01 -0.03 0.03 38 1 0.02 0.24 0.08 -0.17 0.48 -0.14 -0.02 -0.22 -0.13 39 1 0.05 0.03 0.00 -0.09 -0.04 -0.03 -0.02 -0.01 -0.02 40 1 -0.23 -0.10 -0.00 -0.11 -0.05 -0.02 -0.04 0.01 0.08 41 6 -0.06 0.20 0.13 -0.00 -0.00 -0.00 0.00 -0.00 0.01 42 6 -0.07 -0.16 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 6 0.09 -0.05 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 44 6 -0.13 0.18 0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 6 -0.10 -0.15 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 46 6 0.13 -0.02 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 47 1 0.12 -0.02 -0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 48 1 0.05 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 49 8 0.09 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 6 -0.06 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 51 1 0.13 0.10 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 0.15 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 53 1 -0.06 -0.12 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 1 0.09 -0.06 -0.08 0.01 0.00 -0.00 0.01 -0.00 -0.00 55 1 0.15 0.06 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 56 1 0.05 -0.26 0.25 0.05 -0.07 0.13 0.30 -0.29 0.63 57 1 0.32 0.21 -0.01 -0.08 -0.02 -0.06 -0.05 -0.10 0.13 115 116 117 A A A Frequencies -- 1407.4347 1412.8639 1423.1093 Red. masses -- 1.5607 1.3056 1.4426 Frc consts -- 1.8214 1.5355 1.7213 IR Inten -- 21.7791 4.5280 41.3373 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.02 0.04 -0.06 0.00 -0.01 -0.00 2 8 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.01 3 6 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.04 0.01 -0.03 4 8 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.03 5 6 -0.01 -0.01 -0.00 0.05 0.03 0.02 -0.11 -0.03 -0.05 6 6 0.00 0.01 -0.02 -0.01 -0.04 0.04 0.08 0.03 0.02 7 1 -0.04 -0.09 0.08 0.11 0.24 -0.24 -0.33 -0.09 -0.17 8 8 0.00 0.01 -0.01 -0.04 -0.00 0.01 -0.01 -0.01 0.01 9 6 0.02 -0.08 0.05 -0.02 -0.00 -0.07 -0.02 0.03 -0.05 10 6 -0.06 0.06 -0.02 0.05 0.02 -0.01 0.04 -0.04 0.02 11 6 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 0.02 -0.01 12 8 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.06 0.07 0.04 -0.02 0.03 0.01 0.00 0.05 0.00 14 8 0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 15 6 0.05 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 0.04 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 17 6 -0.02 -0.07 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 18 6 0.04 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.04 0.04 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 20 6 -0.01 -0.04 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 21 1 0.02 0.04 0.02 0.01 0.02 0.01 0.01 0.01 0.01 22 1 0.08 -0.06 -0.05 0.02 -0.01 -0.01 -0.01 0.02 0.01 23 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 28 1 0.05 0.15 0.05 0.01 0.04 0.02 0.01 0.03 0.01 29 1 -0.02 0.06 0.03 -0.01 0.02 0.01 -0.01 0.02 0.01 30 1 0.52 -0.36 -0.25 0.12 -0.20 -0.03 0.00 -0.27 0.06 31 1 0.05 0.04 -0.01 0.03 0.03 0.03 0.06 -0.11 0.13 32 1 0.26 -0.26 0.03 -0.18 -0.10 0.16 -0.18 0.13 0.01 33 8 0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.01 34 6 -0.01 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.04 0.02 -0.02 0.02 0.04 -0.03 -0.01 0.03 -0.00 36 1 -0.02 0.02 -0.04 -0.01 0.02 -0.02 0.00 0.01 0.01 37 1 0.01 0.07 -0.07 0.01 0.03 -0.03 -0.01 -0.01 -0.00 38 1 -0.16 0.40 -0.17 0.26 0.15 0.60 0.13 -0.08 0.24 39 1 0.07 0.03 0.02 -0.19 -0.11 -0.02 0.47 0.20 0.18 40 1 0.04 0.02 0.02 -0.27 -0.12 -0.06 0.35 0.18 0.06 41 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 42 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 43 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 44 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 45 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 46 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 47 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 48 1 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 49 8 -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 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 52 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 53 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 1 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.04 0.00 0.02 55 1 0.00 0.00 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.01 56 1 0.04 -0.09 0.15 0.01 -0.05 0.05 0.22 -0.04 0.27 57 1 -0.11 -0.00 -0.08 -0.09 -0.25 0.20 -0.06 -0.04 -0.04 118 119 120 A A A Frequencies -- 1426.0932 1429.7138 1430.6078 Red. masses -- 1.5218 1.5910 1.5520 Frc consts -- 1.8235 1.9161 1.8715 IR Inten -- 61.2288 24.5956 104.6565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.01 0.02 -0.03 0.10 -0.00 0.00 0.01 2 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 3 6 -0.08 -0.05 0.05 0.05 0.03 -0.02 -0.05 -0.01 0.00 4 8 0.02 -0.02 -0.01 -0.02 0.00 -0.00 0.01 -0.01 0.01 5 6 0.02 0.00 0.01 0.03 -0.02 0.03 -0.03 -0.01 -0.01 6 6 -0.01 0.03 -0.05 -0.02 0.05 -0.13 0.03 0.03 -0.01 7 1 0.06 -0.14 0.25 0.16 -0.30 0.49 -0.12 -0.11 0.05 8 8 -0.01 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.00 9 6 -0.00 0.01 -0.02 -0.01 0.02 -0.07 -0.02 -0.07 -0.01 10 6 0.02 -0.02 -0.01 0.02 -0.01 0.02 -0.01 0.10 -0.06 11 6 0.07 -0.00 0.04 -0.03 0.01 -0.02 -0.00 -0.01 0.03 12 8 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 13 6 -0.02 0.05 0.01 0.01 0.01 -0.00 0.02 -0.11 -0.01 14 8 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.03 15 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 16 6 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 17 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.03 0.01 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.01 20 6 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.03 0.01 21 1 0.02 0.04 0.02 -0.00 -0.00 0.00 -0.03 -0.07 -0.03 22 1 0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.03 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 28 1 0.02 0.07 0.02 0.00 0.00 0.00 -0.04 -0.11 -0.04 29 1 -0.00 0.02 0.01 -0.00 0.00 0.00 0.01 -0.04 -0.02 30 1 0.09 -0.27 0.00 -0.02 -0.05 0.03 -0.13 0.49 -0.02 31 1 -0.30 0.01 -0.28 0.06 -0.03 0.08 -0.05 0.10 -0.09 32 1 -0.20 0.03 0.06 -0.02 0.03 0.01 0.13 -0.45 0.21 33 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.00 34 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 35 1 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 0.08 -0.04 36 1 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.03 0.06 -0.06 37 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.09 -0.11 38 1 0.07 -0.01 0.12 0.22 0.09 0.44 0.06 0.33 0.31 39 1 -0.16 -0.04 -0.09 -0.04 0.02 -0.07 0.11 0.05 0.03 40 1 0.10 0.02 0.00 0.05 0.01 0.07 0.15 0.07 0.02 41 6 0.03 0.03 -0.00 -0.02 -0.02 0.00 0.02 0.01 -0.00 42 6 -0.02 -0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 43 6 0.05 -0.01 -0.03 -0.03 0.00 0.02 0.02 -0.00 -0.01 44 6 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 45 6 -0.06 -0.03 0.01 0.04 0.02 -0.01 -0.03 -0.01 0.01 46 6 0.05 0.01 -0.02 -0.03 -0.01 0.01 0.02 0.01 -0.01 47 1 -0.02 0.03 0.03 0.02 -0.02 -0.02 -0.02 0.01 0.01 48 1 0.04 0.08 0.02 -0.03 -0.06 -0.01 0.02 0.04 0.01 49 8 0.01 0.01 0.00 -0.00 -0.01 -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 1 0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.01 52 1 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 53 1 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 54 1 -0.18 0.02 0.10 0.11 -0.01 -0.06 -0.08 0.01 0.05 55 1 -0.05 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 56 1 0.21 0.44 -0.28 -0.21 -0.19 0.01 0.19 0.11 0.06 57 1 0.30 0.20 0.06 -0.10 0.25 -0.36 -0.02 0.00 -0.02 121 122 123 A A A Frequencies -- 1451.7283 1466.1837 1476.8193 Red. masses -- 1.8770 2.8298 2.2830 Frc consts -- 2.3307 3.5841 2.9337 IR Inten -- 43.7307 13.8569 17.2110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.07 -0.01 0.00 -0.00 0.04 0.01 0.02 2 8 -0.02 0.01 0.03 -0.00 0.00 0.00 0.01 -0.00 -0.02 3 6 0.10 0.03 -0.01 0.00 -0.00 0.00 -0.08 -0.07 0.00 4 8 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 5 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 6 6 0.05 0.02 0.03 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 7 1 -0.18 -0.04 -0.08 0.01 -0.00 0.01 0.05 0.03 0.01 8 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.01 0.02 -0.03 -0.01 -0.01 0.01 -0.00 -0.00 0.00 11 6 0.08 -0.01 0.06 0.01 -0.01 0.01 -0.02 0.00 -0.02 12 8 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.07 0.04 0.03 0.00 -0.00 -0.00 14 8 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.15 0.01 -0.03 -0.00 0.00 0.00 16 6 -0.00 0.01 0.00 -0.00 -0.14 -0.06 0.00 0.00 0.00 17 6 0.00 -0.01 -0.00 -0.06 0.15 0.08 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.13 0.06 -0.01 -0.00 -0.00 0.00 19 6 -0.00 0.01 0.00 0.02 -0.15 -0.07 0.00 0.00 0.00 20 6 0.00 -0.01 -0.00 -0.06 0.14 0.07 0.00 -0.00 -0.00 21 1 0.01 0.02 0.01 -0.22 -0.35 -0.08 0.00 0.01 0.00 22 1 0.02 -0.01 -0.01 -0.35 0.16 0.16 0.01 -0.00 -0.00 23 8 0.00 -0.00 -0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 25 1 -0.00 -0.00 0.00 0.08 0.03 -0.01 -0.00 -0.00 0.00 26 1 0.00 -0.00 -0.00 -0.04 0.07 0.09 -0.00 -0.00 -0.00 27 1 0.00 -0.00 0.00 -0.06 0.10 0.00 -0.00 -0.00 -0.00 28 1 0.01 0.01 0.00 -0.22 -0.32 -0.07 0.00 0.01 0.00 29 1 0.01 -0.00 -0.00 -0.29 0.09 0.12 0.01 -0.00 -0.00 30 1 -0.00 -0.02 -0.00 0.30 -0.25 -0.15 -0.01 0.02 0.00 31 1 -0.29 0.04 -0.28 -0.03 0.02 -0.05 0.07 -0.01 0.07 32 1 -0.14 -0.14 0.13 -0.01 0.04 -0.02 0.03 0.02 -0.02 33 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.01 0.04 -0.01 -0.00 -0.01 0.00 0.00 -0.02 0.00 36 1 -0.01 0.03 -0.02 0.00 -0.00 0.01 0.01 -0.02 0.01 37 1 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.02 38 1 0.01 0.05 0.06 -0.00 -0.00 -0.03 -0.00 -0.01 -0.02 39 1 0.14 0.04 0.07 -0.01 -0.01 -0.00 -0.07 0.01 -0.07 40 1 0.05 0.05 0.06 -0.01 -0.00 0.00 0.02 -0.03 -0.07 41 6 -0.04 0.01 0.03 -0.00 0.00 0.00 -0.02 0.11 0.07 42 6 0.05 0.00 -0.02 0.01 0.00 -0.00 0.13 0.05 -0.04 43 6 -0.07 -0.01 0.03 -0.01 -0.00 0.00 -0.10 -0.08 0.01 44 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.11 0.06 45 6 0.08 0.03 -0.03 0.01 0.00 -0.00 0.11 0.03 -0.04 46 6 -0.07 -0.03 0.02 -0.01 -0.00 0.00 -0.09 -0.07 0.01 47 1 0.10 -0.07 -0.08 0.01 -0.01 -0.01 0.15 -0.12 -0.14 48 1 -0.06 -0.13 -0.03 -0.01 -0.01 -0.00 -0.15 -0.27 -0.06 49 8 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 50 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 51 1 0.01 -0.01 -0.04 0.00 0.00 -0.00 0.08 0.05 -0.04 52 1 0.03 -0.02 0.00 0.00 0.00 0.00 0.10 0.03 -0.01 53 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.08 0.04 54 1 0.23 -0.05 -0.14 0.01 -0.01 -0.01 0.14 -0.12 -0.13 55 1 -0.01 -0.07 -0.03 -0.01 -0.01 -0.00 -0.26 -0.36 -0.05 56 1 -0.33 -0.19 -0.13 -0.00 0.01 -0.02 0.49 0.37 -0.01 57 1 0.50 0.18 0.22 0.03 0.01 0.02 -0.16 -0.09 -0.04 124 125 126 A A A Frequencies -- 1498.7960 1499.9310 1500.1110 Red. masses -- 1.1665 1.1966 1.2025 Frc consts -- 1.5440 1.5861 1.5944 IR Inten -- 0.9903 12.8098 8.2875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 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 0.02 0.01 -0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.04 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.03 0.01 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 -0.03 0.03 0.02 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.01 -0.07 -0.03 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 0.13 -0.11 -0.08 0.00 -0.00 -0.00 23 8 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 -0.06 -0.08 -0.02 -0.00 -0.00 -0.00 25 1 0.01 0.01 -0.00 0.51 0.32 -0.01 0.00 0.00 0.00 26 1 0.00 0.01 0.00 0.16 0.50 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.01 0.22 0.40 0.26 0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.02 -0.08 -0.03 -0.00 -0.00 -0.00 29 1 0.00 -0.00 -0.00 0.05 -0.07 -0.04 0.00 -0.00 -0.00 30 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 31 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.01 -0.07 0.04 -0.00 0.01 -0.00 -0.00 -0.00 0.00 33 8 -0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 34 6 -0.01 0.09 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.02 -0.51 0.05 -0.00 0.01 -0.00 0.00 -0.02 0.00 36 1 0.14 -0.49 0.09 -0.00 0.01 -0.00 0.01 -0.02 0.00 37 1 -0.09 -0.35 0.54 0.00 0.01 -0.01 -0.00 -0.01 0.02 38 1 0.03 0.13 0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 0.02 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 40 1 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 41 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 42 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 43 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.00 -0.02 44 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 45 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.00 46 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 47 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.00 0.04 48 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.05 0.00 49 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.09 -0.02 51 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.37 0.34 0.16 52 1 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.25 0.46 -0.08 53 1 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.04 0.55 0.25 54 1 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.16 0.03 0.09 55 1 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.02 0.02 56 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.00 57 1 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 127 128 129 A A A Frequencies -- 1513.6823 1520.8757 1520.9358 Red. masses -- 1.0494 1.0481 1.0481 Frc consts -- 1.4166 1.4284 1.4285 IR Inten -- 3.2694 5.1913 5.4072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 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 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 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 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 -0.01 0.01 -0.03 0.00 0.00 -0.00 23 8 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.01 0.02 -0.05 -0.00 0.00 -0.00 25 1 0.00 0.00 -0.00 0.17 -0.26 0.65 0.00 -0.00 0.01 26 1 0.00 -0.00 -0.00 -0.09 0.40 0.26 -0.00 0.00 0.00 27 1 -0.00 0.00 0.00 0.13 -0.45 -0.13 0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 8 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 6 -0.05 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 1 0.06 -0.44 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 -0.02 0.47 0.27 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.68 0.15 0.17 0.00 0.00 -0.00 0.00 0.00 0.00 38 1 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 44 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 45 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 6 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 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 50 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.05 51 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.40 -0.20 0.19 52 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.46 0.14 -0.07 53 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.30 -0.29 0.59 54 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 55 1 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 -0.00 130 131 132 A A A Frequencies -- 1532.2339 1534.9787 1535.1309 Red. masses -- 1.0960 1.0612 1.0626 Frc consts -- 1.5160 1.4731 1.4754 IR Inten -- 3.5136 29.1204 45.1649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 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 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 0.01 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 -0.02 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 14 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 16 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 21 1 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 22 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 24 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.05 0.02 0.02 25 1 0.00 0.00 0.00 0.09 0.05 -0.00 -0.29 -0.16 0.01 26 1 -0.00 0.00 0.00 -0.13 -0.02 0.16 0.39 0.05 -0.49 27 1 -0.00 -0.00 -0.00 -0.18 0.07 -0.06 0.56 -0.21 0.17 28 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 -0.05 -0.02 29 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 30 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 31 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.05 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.02 0.01 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.04 -0.49 0.51 -0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.32 0.30 0.53 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 42 6 0.00 0.00 -0.00 0.01 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 -0.02 -0.00 0.01 -0.01 -0.00 0.00 45 6 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 46 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.00 0.00 48 1 -0.01 -0.01 -0.00 -0.03 -0.04 -0.00 -0.01 -0.01 -0.00 49 8 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.00 50 6 0.00 0.00 0.00 0.04 -0.02 -0.03 0.01 -0.01 -0.01 51 1 -0.00 -0.00 -0.00 -0.15 0.15 0.59 -0.05 0.05 0.19 52 1 -0.00 -0.01 0.00 -0.45 0.44 -0.01 -0.14 0.14 -0.00 53 1 -0.00 -0.01 -0.00 -0.01 -0.30 -0.14 -0.00 -0.10 -0.05 54 1 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 55 1 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 56 1 0.02 0.04 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 57 1 -0.01 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 133 134 135 A A A Frequencies -- 1540.1889 1567.5294 1570.7542 Red. masses -- 1.0535 2.4942 2.6212 Frc consts -- 1.4724 3.6109 3.8104 IR Inten -- 6.9343 72.1643 64.2780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.02 0.02 4 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.01 -0.04 -0.02 0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.05 0.13 0.07 -0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.12 -0.06 -0.06 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.08 -0.11 -0.02 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.01 0.17 0.07 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.09 -0.06 -0.05 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 -0.06 -0.09 -0.02 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.06 0.34 0.12 0.00 0.01 0.00 22 1 0.00 -0.00 -0.00 -0.27 0.29 0.19 -0.01 0.01 0.00 23 8 -0.00 0.00 0.00 -0.00 -0.05 -0.02 -0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 25 1 -0.00 -0.00 0.00 0.13 0.07 -0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.00 0.13 0.20 -0.09 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 0.19 0.11 0.13 0.00 0.00 0.00 28 1 0.00 -0.00 -0.00 0.05 0.38 0.14 0.00 0.01 0.00 29 1 0.00 -0.00 -0.00 -0.28 0.31 0.21 -0.01 0.01 0.00 30 1 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 32 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 33 8 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 0.03 -0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 -0.58 0.01 0.42 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.23 -0.03 0.59 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 -0.11 0.09 -0.23 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 -0.00 0.07 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 0.00 -0.04 0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.01 40 1 -0.03 0.03 0.04 -0.00 -0.00 -0.00 0.01 0.01 0.01 41 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.15 0.03 -0.06 42 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.09 -0.02 43 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.03 0.06 44 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.16 0.10 -0.03 45 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.14 -0.03 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.06 0.08 47 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.40 -0.00 -0.20 48 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.33 0.28 -0.03 49 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.03 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 51 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.11 0.15 0.16 52 1 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.24 -0.03 53 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.13 0.06 54 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.38 -0.02 -0.20 55 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.28 0.24 -0.02 56 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.01 57 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 136 137 138 A A A Frequencies -- 1636.3731 1639.6603 1676.3700 Red. masses -- 6.6719 6.3628 5.7550 Frc consts -- 10.5260 10.0788 9.5288 IR Inten -- 24.3257 17.3318 74.0311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 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 -0.01 -0.05 -0.01 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.04 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 14 8 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 15 6 -0.33 -0.11 0.04 0.00 0.00 -0.00 0.02 0.21 0.08 16 6 0.23 -0.07 -0.09 -0.00 -0.00 0.00 0.12 -0.24 -0.13 17 6 -0.18 -0.08 0.02 0.00 0.00 0.00 0.02 0.29 0.12 18 6 0.37 0.06 -0.07 -0.00 -0.00 0.00 0.00 -0.18 -0.07 19 6 -0.26 0.05 0.09 0.00 0.00 -0.00 -0.09 0.20 0.10 20 6 0.19 0.14 0.01 -0.00 -0.00 -0.00 -0.05 -0.29 -0.10 21 1 0.08 -0.28 -0.13 -0.00 0.00 0.00 0.14 0.36 0.11 22 1 0.14 -0.35 -0.18 -0.00 0.00 0.00 0.25 -0.11 -0.11 23 8 -0.04 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 24 6 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.02 0.01 25 1 -0.08 -0.07 -0.01 0.00 0.00 0.00 -0.06 -0.02 0.01 26 1 -0.00 -0.03 0.00 -0.00 0.00 0.00 -0.05 -0.10 0.03 27 1 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.07 -0.06 -0.06 28 1 -0.13 0.13 0.08 0.00 -0.00 -0.00 -0.17 -0.31 -0.08 29 1 -0.13 0.27 0.15 0.00 -0.00 -0.00 -0.33 0.15 0.15 30 1 -0.13 0.08 0.09 0.00 0.00 -0.00 0.03 -0.07 -0.02 31 1 0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 32 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 34 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 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 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 41 6 -0.00 0.00 0.00 -0.06 0.29 0.17 -0.00 -0.00 0.00 42 6 0.00 -0.00 -0.00 -0.02 -0.20 -0.09 0.01 0.01 -0.00 43 6 -0.00 0.00 0.00 -0.19 0.15 0.17 -0.00 -0.00 0.00 44 6 0.00 -0.00 -0.00 0.14 -0.27 -0.20 0.00 0.00 -0.00 45 6 -0.00 0.00 0.00 -0.04 0.14 0.09 -0.01 -0.00 0.00 46 6 0.00 -0.00 -0.00 0.18 -0.12 -0.15 0.01 0.00 -0.00 47 1 -0.00 0.00 0.00 -0.29 -0.06 0.12 -0.01 0.00 0.01 48 1 -0.00 0.00 0.00 -0.14 0.05 0.10 0.00 0.01 0.00 49 8 0.00 0.00 0.00 -0.03 0.02 0.02 0.00 -0.00 -0.00 50 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 51 1 0.00 0.00 0.00 0.03 0.02 0.02 0.00 0.00 0.00 52 1 -0.00 0.00 -0.00 0.02 0.04 -0.01 0.00 0.00 -0.00 53 1 -0.00 0.00 0.00 0.02 0.11 0.04 -0.00 0.00 0.00 54 1 0.00 -0.00 -0.00 0.40 0.09 -0.16 0.00 -0.00 -0.00 55 1 -0.00 -0.00 -0.00 0.28 0.10 -0.09 -0.01 -0.01 -0.00 56 1 0.00 0.00 0.00 0.22 0.15 -0.04 -0.00 -0.00 -0.00 57 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 139 140 141 A A A Frequencies -- 1679.2784 2958.0366 2974.7823 Red. masses -- 5.8352 1.0832 1.0839 Frc consts -- 9.6952 5.5843 5.6514 IR Inten -- 99.4666 42.0022 93.5554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.04 0.02 -0.01 0.04 -0.05 -0.05 -0.00 0.00 0.00 4 8 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.07 14 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 30 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.54 0.16 0.82 31 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 32 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 33 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 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 -0.01 -0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.01 -0.00 0.03 -0.05 -0.04 -0.00 0.00 0.00 40 1 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 41 6 -0.19 -0.15 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 6 0.24 0.22 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.21 -0.06 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 6 0.15 0.11 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 45 6 -0.25 -0.19 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 46 6 0.26 0.06 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 1 -0.28 0.15 0.21 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.19 0.29 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 8 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 6 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 1 0.06 0.07 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.02 0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 53 1 -0.01 0.05 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 1 0.18 -0.12 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.29 -0.32 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 56 1 -0.06 -0.06 0.00 -0.50 0.67 0.54 0.00 -0.00 -0.00 57 1 0.01 0.00 0.00 0.02 -0.04 -0.03 0.01 -0.01 -0.01 142 143 144 A A A Frequencies -- 3004.1102 3016.3510 3020.1798 Red. masses -- 1.0713 1.0818 1.0422 Frc consts -- 5.6963 5.7991 5.6008 IR Inten -- 25.6382 29.9337 65.6104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.04 -0.05 -0.04 -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 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.03 -0.04 -0.05 0.01 -0.01 -0.02 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 7 1 0.03 -0.05 -0.04 0.09 -0.14 -0.11 -0.01 0.01 0.01 8 8 -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 0.01 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 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 0.01 -0.00 0.01 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 28 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 31 1 -0.01 0.01 0.01 0.04 -0.02 -0.03 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 0.04 33 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.03 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.26 -0.06 -0.31 36 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.81 0.14 -0.26 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 0.22 0.15 38 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.06 -0.02 0.03 39 1 -0.45 0.60 0.54 -0.13 0.17 0.16 0.00 -0.01 -0.01 40 1 0.05 -0.17 0.09 0.01 -0.04 0.03 -0.00 -0.00 0.00 41 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 43 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 44 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 6 -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 8 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 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 52 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 53 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 54 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 56 1 -0.03 0.04 0.02 -0.03 0.05 0.04 0.00 -0.00 -0.00 57 1 0.15 -0.20 -0.16 -0.46 0.64 0.50 0.00 -0.01 -0.00 145 146 147 A A A Frequencies -- 3024.5370 3024.6378 3035.3576 Red. masses -- 1.0348 1.0348 1.0844 Frc consts -- 5.5772 5.5777 5.8867 IR Inten -- 10.9346 98.3040 37.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 8 8 -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 0.01 -0.00 -0.01 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.07 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 0.04 0.01 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 25 1 0.14 -0.20 -0.12 -0.06 0.09 0.05 0.00 -0.00 -0.00 26 1 -0.45 0.18 -0.37 0.21 -0.08 0.17 -0.00 0.00 -0.00 27 1 -0.21 -0.19 0.54 0.10 0.09 -0.25 -0.00 -0.00 0.00 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.04 -0.05 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.32 0.48 0.80 33 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 36 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.06 -0.01 0.02 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.02 0.05 39 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 46 6 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 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 50 6 0.00 -0.02 -0.01 0.01 -0.04 -0.02 -0.00 0.00 0.00 51 1 -0.17 0.20 -0.10 -0.36 0.44 -0.22 0.00 -0.00 0.00 52 1 0.02 0.02 0.28 0.05 0.03 0.61 -0.00 -0.00 -0.00 53 1 0.11 0.01 -0.05 0.24 0.02 -0.11 -0.00 -0.00 0.00 54 1 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 55 1 -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 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 148 149 150 A A A Frequencies -- 3053.4529 3056.3710 3083.0764 Red. masses -- 1.0859 1.0841 1.1067 Frc consts -- 5.9652 5.9666 6.1977 IR Inten -- 51.4917 26.9159 37.4510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 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 8 -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 -0.01 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.03 -0.06 -0.04 0.00 -0.00 -0.00 7 1 0.01 -0.02 -0.01 -0.43 0.70 0.51 -0.00 0.00 0.00 8 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 -0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.09 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.53 -0.21 0.41 27 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.26 -0.20 0.62 28 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 0.04 -0.03 -0.04 0.00 -0.00 -0.00 32 1 0.04 0.06 0.11 0.00 0.01 0.01 0.00 0.00 0.00 33 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 36 1 0.07 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 38 1 0.88 0.13 -0.41 0.03 0.00 -0.01 -0.00 -0.00 0.00 39 1 0.00 -0.01 -0.01 -0.05 0.07 0.06 -0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 0.03 -0.10 0.06 0.00 -0.00 0.00 41 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 42 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 44 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 45 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 6 -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 8 -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 0.01 51 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.02 52 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 53 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 54 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 55 1 -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 0.01 0.01 -0.00 0.00 0.00 57 1 0.01 -0.01 -0.01 -0.08 0.12 0.08 -0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3083.2828 3093.6095 3106.5854 Red. masses -- 1.1067 1.0957 1.0872 Frc consts -- 6.1987 6.1783 6.1818 IR Inten -- 49.3676 35.4896 27.8910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.03 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.04 -0.06 12 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 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 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.01 -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 0.04 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.02 -0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.58 0.44 0.67 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 0.06 33 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 0.00 0.00 -0.08 -0.00 -0.03 0.00 0.00 0.00 35 1 -0.00 -0.00 -0.00 0.50 0.14 0.68 -0.00 -0.00 -0.00 36 1 -0.00 -0.00 0.00 0.42 0.07 -0.15 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 0.06 -0.19 -0.13 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.03 0.02 41 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 46 6 -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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 50 6 -0.04 0.04 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 51 1 0.43 -0.51 0.23 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.04 0.05 0.70 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 54 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 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 -0.03 0.05 0.04 154 155 156 A A A Frequencies -- 3124.2499 3153.3506 3156.2888 Red. masses -- 1.0958 1.1022 1.0997 Frc consts -- 6.3017 6.4572 6.4547 IR Inten -- 34.6431 26.3054 30.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.03 -0.08 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 -0.04 0.07 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 23 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.06 -0.04 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.50 0.71 0.41 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.05 -0.13 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.07 0.17 28 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 0.00 -0.00 0.00 0.02 -0.06 -0.07 -0.00 0.00 0.00 35 1 -0.01 -0.00 -0.01 0.20 0.04 0.24 -0.00 -0.00 -0.00 36 1 -0.01 -0.00 0.00 -0.13 -0.03 0.03 0.00 0.00 -0.00 37 1 -0.00 0.01 0.00 -0.30 0.73 0.50 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 -0.09 0.12 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.24 0.79 -0.51 0.00 -0.00 0.00 0.00 -0.00 0.00 41 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 -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 8 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 53 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 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 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 157 158 159 A A A Frequencies -- 3156.8613 3181.4418 3190.5548 Red. masses -- 1.0997 1.0893 1.0884 Frc consts -- 6.4568 6.4960 6.5276 IR Inten -- 28.9502 14.6548 8.8108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 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 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.06 -0.01 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 -0.01 18 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 23 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.31 0.06 0.10 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.66 0.09 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 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 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.05 0.05 0.05 0.00 -0.00 -0.00 43 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 48 1 0.00 -0.00 -0.00 0.02 -0.02 -0.02 0.00 -0.00 -0.00 49 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 50 6 -0.08 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 1 0.11 -0.14 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.03 -0.01 -0.19 0.00 -0.00 0.01 0.00 -0.00 -0.00 53 1 0.87 0.07 -0.40 -0.02 -0.00 0.01 -0.00 -0.00 0.00 54 1 0.01 0.03 0.01 0.05 0.16 0.06 -0.00 -0.00 -0.00 55 1 0.01 -0.01 -0.01 0.58 -0.56 -0.56 -0.00 0.00 0.00 56 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 57 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 160 161 162 A A A Frequencies -- 3207.3876 3215.1323 3216.2194 Red. masses -- 1.0876 1.0916 1.0893 Frc consts -- 6.5921 6.6482 6.6386 IR Inten -- 6.5963 9.5971 6.0325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 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 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.01 0.01 0.00 17 6 -0.00 0.00 0.00 -0.06 0.01 0.02 0.04 -0.01 -0.01 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.02 0.00 0.04 0.04 0.00 20 6 -0.00 0.00 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 21 1 0.00 -0.00 -0.00 0.38 -0.06 -0.13 0.53 -0.09 -0.18 22 1 -0.00 -0.00 -0.00 -0.27 -0.26 -0.04 -0.43 -0.43 -0.06 23 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 26 1 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 27 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 28 1 0.00 -0.00 -0.00 0.72 -0.14 -0.25 -0.49 0.09 0.17 29 1 0.00 0.00 0.00 0.20 0.21 0.03 -0.11 -0.11 -0.02 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 33 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 42 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 45 6 -0.04 0.04 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.18 0.55 0.18 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.48 -0.44 -0.45 -0.00 0.00 0.00 -0.00 0.00 0.00 49 8 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 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 52 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.02 0.02 0.02 -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 0.00 163 164 165 A A A Frequencies -- 3222.7461 3226.5069 3229.6802 Red. masses -- 1.0947 1.0913 1.0933 Frc consts -- 6.6985 6.6936 6.7190 IR Inten -- 8.9493 10.9595 6.9415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 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 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.01 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.01 0.02 21 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.67 -0.12 -0.23 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.49 0.49 0.07 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 26 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 30 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 34 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 35 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 0.01 -0.01 -0.01 0.00 -0.00 -0.00 43 6 -0.00 -0.01 -0.00 -0.02 -0.08 -0.03 -0.00 -0.00 -0.00 44 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 6 0.03 -0.03 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 47 1 0.24 0.71 0.23 -0.04 -0.11 -0.03 0.00 0.00 0.00 48 1 -0.37 0.33 0.34 0.03 -0.03 -0.03 -0.00 0.00 0.00 49 8 -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 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 53 1 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 54 1 0.04 0.11 0.04 0.28 0.88 0.29 0.00 0.00 0.00 55 1 -0.01 0.01 0.01 -0.11 0.10 0.10 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Molecular mass: 430.16277 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12290.769250 20799.882683 30308.694911 X 0.999867 0.016216 -0.001513 Y -0.016213 0.999866 0.002150 Z 0.001548 -0.002125 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00705 0.00416 0.00286 Rotational constants (GHZ): 0.14684 0.08677 0.05955 Zero-point vibrational energy 1230705.4 (Joules/Mol) 294.14566 (Kcal/Mol) Warning -- explicit consideration of 44 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.84 19.44 25.42 31.44 57.97 (Kelvin) 61.20 108.10 116.94 132.44 141.49 165.01 178.99 194.80 232.81 249.65 273.66 287.75 301.88 312.32 344.42 359.07 380.52 403.39 407.53 442.10 459.75 472.32 493.97 509.10 575.78 591.10 611.36 616.44 646.50 661.91 673.00 704.28 723.25 734.28 760.90 768.59 822.97 860.72 881.69 921.11 932.81 935.20 968.82 1022.43 1055.58 1069.87 1094.02 1135.24 1152.62 1180.68 1186.99 1197.36 1210.14 1220.26 1272.69 1284.03 1310.89 1343.75 1348.49 1382.20 1383.49 1393.90 1411.40 1419.27 1424.14 1452.95 1469.50 1479.92 1486.84 1491.04 1510.42 1545.37 1552.21 1553.32 1563.01 1609.37 1616.37 1627.32 1646.99 1649.42 1652.54 1672.89 1680.03 1699.53 1705.42 1705.44 1710.99 1733.97 1737.89 1753.23 1753.41 1766.71 1793.20 1797.58 1798.64 1861.99 1865.70 1867.28 1891.45 1907.99 1914.88 1928.30 1930.55 1938.78 1947.45 1957.39 1964.26 1987.59 2002.38 2024.98 2032.80 2047.54 2051.83 2057.04 2058.33 2088.71 2109.51 2124.81 2156.43 2158.07 2158.33 2177.85 2188.20 2188.29 2204.54 2208.49 2208.71 2215.99 2255.33 2259.96 2354.38 2359.11 2411.92 2416.11 4255.95 4280.05 4322.24 4339.86 4345.37 4351.63 4351.78 4367.20 4393.24 4397.44 4435.86 4436.16 4451.01 4469.68 4495.10 4536.97 4541.20 4542.02 4577.39 4590.50 4614.72 4625.86 4627.42 4636.81 4642.22 4646.79 Zero-point correction= 0.468751 (Hartree/Particle) Thermal correction to Energy= 0.496106 Thermal correction to Enthalpy= 0.497050 Thermal correction to Gibbs Free Energy= 0.406533 Sum of electronic and zero-point Energies= -1493.351598 Sum of electronic and thermal Energies= -1493.324243 Sum of electronic and thermal Enthalpies= -1493.323298 Sum of electronic and thermal Free Energies= -1493.413816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 311.311 105.500 190.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.067 Rotational 0.889 2.981 37.292 Vibrational 309.534 99.538 109.152 Vibration 1 0.593 1.987 8.237 Vibration 2 0.593 1.987 7.413 Vibration 3 0.593 1.986 6.880 Vibration 4 0.593 1.985 6.458 Vibration 5 0.594 1.981 5.245 Vibration 6 0.595 1.980 5.137 Vibration 7 0.599 1.966 4.014 Vibration 8 0.600 1.962 3.860 Vibration 9 0.602 1.955 3.616 Vibration 10 0.604 1.950 3.487 Vibration 11 0.608 1.937 3.188 Vibration 12 0.610 1.929 3.031 Vibration 13 0.613 1.918 2.868 Vibration 14 0.622 1.889 2.528 Vibration 15 0.627 1.875 2.397 Vibration 16 0.634 1.853 2.226 Vibration 17 0.638 1.840 2.133 Vibration 18 0.642 1.826 2.045 Vibration 19 0.646 1.815 1.983 Vibration 20 0.657 1.780 1.807 Vibration 21 0.662 1.763 1.734 Vibration 22 0.671 1.738 1.632 Vibration 23 0.680 1.710 1.531 Vibration 24 0.682 1.705 1.514 Vibration 25 0.697 1.660 1.377 Vibration 26 0.705 1.636 1.312 Vibration 27 0.712 1.619 1.269 Vibration 28 0.722 1.589 1.197 Vibration 29 0.730 1.567 1.149 Vibration 30 0.766 1.470 0.962 Vibration 31 0.775 1.447 0.924 Vibration 32 0.787 1.416 0.875 Vibration 33 0.790 1.408 0.864 Vibration 34 0.808 1.362 0.798 Vibration 35 0.818 1.339 0.766 Vibration 36 0.825 1.322 0.744 Vibration 37 0.845 1.273 0.685 Vibration 38 0.858 1.244 0.651 Vibration 39 0.865 1.227 0.633 Vibration 40 0.884 1.186 0.590 Vibration 41 0.889 1.174 0.578 Vibration 42 0.928 1.092 0.500 Vibration 43 0.956 1.036 0.453 Vibration 44 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.101868-186 -186.991961 -430.564902 Total V=0 0.415256D+29 28.618316 65.896107 Vib (Bot) 0.921906-203 -203.035313 -467.506086 Vib (Bot) 1 0.232124D+02 1.365720 3.144688 Vib (Bot) 2 0.153349D+02 1.185680 2.730129 Vib (Bot) 3 0.117240D+02 1.069077 2.461640 Vib (Bot) 4 0.947751D+01 0.976694 2.248922 Vib (Bot) 5 0.513536D+01 0.710571 1.636150 Vib (Bot) 6 0.486341D+01 0.686941 1.581740 Vib (Bot) 7 0.274316D+01 0.438251 1.009111 Vib (Bot) 8 0.253330D+01 0.403687 0.929524 Vib (Bot) 9 0.223287D+01 0.348863 0.803287 Vib (Bot) 10 0.208755D+01 0.319638 0.735993 Vib (Bot) 11 0.178401D+01 0.251398 0.578864 Vib (Bot) 12 0.164101D+01 0.215111 0.495312 Vib (Bot) 13 0.150369D+01 0.177159 0.407923 Vib (Bot) 14 0.124868D+01 0.096452 0.222088 Vib (Bot) 15 0.116008D+01 0.064489 0.148492 Vib (Bot) 16 0.105218D+01 0.022092 0.050869 Vib (Bot) 17 0.996979D+00 -0.001314 -0.003026 Vib (Bot) 18 0.946669D+00 -0.023802 -0.054806 Vib (Bot) 19 0.912349D+00 -0.039839 -0.091733 Vib (Bot) 20 0.819341D+00 -0.086535 -0.199254 Vib (Bot) 21 0.782198D+00 -0.106683 -0.245648 Vib (Bot) 22 0.732772D+00 -0.135031 -0.310921 Vib (Bot) 23 0.685613D+00 -0.163921 -0.377442 Vib (Bot) 24 0.677602D+00 -0.169025 -0.389194 Vib (Bot) 25 0.616356D+00 -0.210169 -0.483931 Vib (Bot) 26 0.588450D+00 -0.230291 -0.530264 Vib (Bot) 27 0.569766D+00 -0.244304 -0.562530 Vib (Bot) 28 0.539704D+00 -0.267844 -0.616734 Vib (Bot) 29 0.520109D+00 -0.283905 -0.653716 Vib (Bot) 30 0.445317D+00 -0.351331 -0.808970 Vib (Bot) 31 0.430368D+00 -0.366161 -0.843116 Vib (Bot) 32 0.411671D+00 -0.385449 -0.887530 Vib (Bot) 33 0.407166D+00 -0.390229 -0.898535 Vib (Bot) 34 0.381850D+00 -0.418108 -0.962729 Vib (Bot) 35 0.369701D+00 -0.432149 -0.995060 Vib (Bot) 36 0.361279D+00 -0.442158 -1.018106 Vib (Bot) 37 0.338875D+00 -0.469960 -1.082123 Vib (Bot) 38 0.326174D+00 -0.486551 -1.120326 Vib (Bot) 39 0.319067D+00 -0.496118 -1.142354 Vib (Bot) 40 0.302729D+00 -0.518946 -1.194918 Vib (Bot) 41 0.298210D+00 -0.525477 -1.209957 Vib (Bot) 42 0.268540D+00 -0.570990 -1.314754 Vib (Bot) 43 0.250055D+00 -0.601965 -1.386076 Vib (Bot) 44 0.240450D+00 -0.618976 -1.425245 Vib (V=0) 0.375806D+13 12.574964 28.954924 Vib (V=0) 1 0.237178D+02 1.375074 3.166226 Vib (V=0) 2 0.158430D+02 1.199838 2.762728 Vib (V=0) 3 0.122347D+02 1.087592 2.504274 Vib (V=0) 4 0.999069D+01 0.999596 2.301654 Vib (V=0) 5 0.565964D+01 0.752789 1.733361 Vib (V=0) 6 0.538905D+01 0.731512 1.684369 Vib (V=0) 7 0.328836D+01 0.516979 1.190388 Vib (V=0) 8 0.308217D+01 0.488857 1.125635 Vib (V=0) 9 0.278817D+01 0.445319 1.025384 Vib (V=0) 10 0.264660D+01 0.422688 0.973275 Vib (V=0) 11 0.235275D+01 0.371576 0.855586 Vib (V=0) 12 0.221549D+01 0.345470 0.795475 Vib (V=0) 13 0.208464D+01 0.319031 0.734597 Vib (V=0) 14 0.184507D+01 0.266012 0.612516 Vib (V=0) 15 0.176325D+01 0.246313 0.567157 Vib (V=0) 16 0.166494D+01 0.221399 0.509791 Vib (V=0) 17 0.161533D+01 0.208262 0.479541 Vib (V=0) 18 0.157060D+01 0.196065 0.451457 Vib (V=0) 19 0.154037D+01 0.187626 0.432026 Vib (V=0) 20 0.145985D+01 0.164310 0.378337 Vib (V=0) 21 0.142835D+01 0.154835 0.356520 Vib (V=0) 22 0.138710D+01 0.142109 0.327219 Vib (V=0) 23 0.134857D+01 0.129872 0.299042 Vib (V=0) 24 0.134211D+01 0.127787 0.294241 Vib (V=0) 25 0.129366D+01 0.111820 0.257475 Vib (V=0) 26 0.127219D+01 0.104551 0.240738 Vib (V=0) 27 0.125805D+01 0.099696 0.229559 Vib (V=0) 28 0.123572D+01 0.091919 0.211652 Vib (V=0) 29 0.122147D+01 0.086882 0.200052 Vib (V=0) 30 0.116956D+01 0.068021 0.156625 Vib (V=0) 31 0.115971D+01 0.064349 0.148169 Vib (V=0) 32 0.114767D+01 0.059816 0.137732 Vib (V=0) 33 0.114481D+01 0.058735 0.135241 Vib (V=0) 34 0.112913D+01 0.052745 0.121451 Vib (V=0) 35 0.112184D+01 0.049929 0.114966 Vib (V=0) 36 0.111686D+01 0.048001 0.110526 Vib (V=0) 37 0.110402D+01 0.042976 0.098955 Vib (V=0) 38 0.109698D+01 0.040200 0.092564 Vib (V=0) 39 0.109313D+01 0.038672 0.089046 Vib (V=0) 40 0.108450D+01 0.035231 0.081123 Vib (V=0) 41 0.108218D+01 0.034298 0.078974 Vib (V=0) 42 0.106755D+01 0.028389 0.065367 Vib (V=0) 43 0.105904D+01 0.024913 0.057364 Vib (V=0) 44 0.105481D+01 0.023175 0.053362 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.350674D+09 8.544903 19.675367 Rotational 0.315101D+08 7.498449 17.265817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000291 0.000001390 -0.000009397 2 8 0.000008139 0.000002389 0.000007521 3 6 -0.000012808 -0.000007329 -0.000001255 4 8 0.000006365 0.000005302 -0.000002917 5 6 0.000000473 -0.000001152 0.000004724 6 6 -0.000000556 -0.000001316 -0.000000175 7 1 0.000000584 0.000000209 0.000000578 8 8 0.000000985 0.000000851 0.000000825 9 6 0.000001042 -0.000001360 0.000000709 10 6 0.000002844 0.000002601 -0.000000225 11 6 0.000000784 -0.000003147 0.000001774 12 8 -0.000003846 0.000005366 0.000000676 13 6 0.000001880 0.000002620 -0.000004717 14 8 -0.000002260 -0.000000422 0.000000719 15 6 0.000002076 -0.000006753 -0.000002524 16 6 -0.000004077 0.000012165 -0.000000636 17 6 0.000004385 -0.000011286 -0.000016865 18 6 -0.000001136 0.000004842 0.000025437 19 6 0.000008802 -0.000019410 -0.000000653 20 6 -0.000002414 0.000005912 -0.000006844 21 1 -0.000000884 0.000000394 -0.000000493 22 1 -0.000001515 0.000001472 0.000000078 23 8 -0.000006029 0.000008626 -0.000012414 24 6 0.000004692 -0.000002513 0.000015767 25 1 0.000000471 -0.000002220 -0.000000468 26 1 -0.000002283 -0.000000574 -0.000004923 27 1 -0.000001453 0.000002139 -0.000005375 28 1 -0.000001477 0.000004432 0.000004467 29 1 -0.000001198 0.000002846 -0.000000153 30 1 0.000001042 -0.000000606 0.000000241 31 1 0.000000544 -0.000000422 0.000000248 32 1 0.000000922 0.000000404 -0.000000566 33 8 0.000000190 0.000000598 -0.000000065 34 6 0.000001371 0.000000534 0.000000217 35 1 0.000001162 0.000000087 0.000000475 36 1 0.000001128 0.000000513 0.000000306 37 1 0.000001404 0.000000486 0.000000432 38 1 0.000001271 0.000000866 0.000000049 39 1 0.000000461 -0.000000303 -0.000000051 40 1 0.000000214 0.000000096 0.000000002 41 6 -0.000001237 -0.000000584 0.000000401 42 6 0.000001560 0.000000850 0.000000070 43 6 -0.000000672 -0.000000478 0.000000524 44 6 0.000000050 -0.000000102 0.000000070 45 6 -0.000000285 -0.000000347 0.000000175 46 6 -0.000001191 -0.000000753 0.000000491 47 1 -0.000000611 -0.000000634 0.000000118 48 1 -0.000000448 -0.000000401 0.000000240 49 8 -0.000002068 -0.000001606 0.000000418 50 6 -0.000000703 -0.000000043 0.000000084 51 1 -0.000001461 -0.000000806 0.000000259 52 1 -0.000001264 -0.000001064 0.000000268 53 1 -0.000001255 -0.000000821 0.000000262 54 1 -0.000001097 -0.000000765 0.000000238 55 1 -0.000000827 -0.000000704 0.000000273 56 1 -0.000000091 -0.000000452 0.000000226 57 1 0.000000009 0.000000378 0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025437 RMS 0.000004353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013135 RMS 0.000001998 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 --- 0.00048 0.00062 0.00183 0.00334 0.00405 Eigenvalues --- 0.00408 0.00429 0.00601 0.00803 0.00992 Eigenvalues --- 0.01155 0.01418 0.01420 0.01472 0.01528 Eigenvalues --- 0.01735 0.01758 0.01779 0.01811 0.01892 Eigenvalues --- 0.01900 0.01977 0.02001 0.02192 0.02287 Eigenvalues --- 0.02388 0.02427 0.02751 0.02752 0.02787 Eigenvalues --- 0.02815 0.03001 0.03157 0.03168 0.03366 Eigenvalues --- 0.03535 0.03900 0.04479 0.04997 0.05144 Eigenvalues --- 0.05293 0.05774 0.05918 0.06434 0.06502 Eigenvalues --- 0.06733 0.06749 0.07253 0.07545 0.07764 Eigenvalues --- 0.08217 0.08493 0.08840 0.09032 0.09057 Eigenvalues --- 0.09059 0.09061 0.09144 0.09145 0.09356 Eigenvalues --- 0.09469 0.09822 0.10345 0.10851 0.11040 Eigenvalues --- 0.11070 0.11545 0.11649 0.11969 0.12008 Eigenvalues --- 0.12388 0.12814 0.12844 0.13349 0.13479 Eigenvalues --- 0.13517 0.13525 0.15501 0.15621 0.17326 Eigenvalues --- 0.17435 0.17917 0.18095 0.18361 0.18490 Eigenvalues --- 0.18757 0.18758 0.18770 0.18909 0.19053 Eigenvalues --- 0.19102 0.19168 0.19221 0.19427 0.19896 Eigenvalues --- 0.19991 0.20069 0.20448 0.21661 0.22160 Eigenvalues --- 0.22169 0.22323 0.22831 0.23749 0.24281 Eigenvalues --- 0.25049 0.25733 0.26778 0.27730 0.28065 Eigenvalues --- 0.28098 0.28261 0.28904 0.29584 0.29621 Eigenvalues --- 0.30664 0.31012 0.31147 0.31876 0.32135 Eigenvalues --- 0.32278 0.32563 0.32782 0.32900 0.32918 Eigenvalues --- 0.32923 0.32940 0.32951 0.33549 0.33676 Eigenvalues --- 0.33809 0.33844 0.34128 0.34389 0.34508 Eigenvalues --- 0.34812 0.34821 0.34843 0.35682 0.35905 Eigenvalues --- 0.35935 0.36277 0.36422 0.36632 0.36723 Eigenvalues --- 0.36781 0.36846 0.37704 0.37873 0.38325 Eigenvalues --- 0.38469 0.38812 0.40198 0.40353 0.42125 Eigenvalues --- 0.42209 0.42663 0.46235 0.46280 0.47640 Eigenvalues --- 0.47763 0.50486 0.50596 0.54005 0.54061 Angle between quadratic step and forces= 80.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00221886 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000332 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 2.69222 0.00000 0.00000 0.00003 0.00003 2.69225 R2 2.89197 -0.00000 0.00000 -0.00000 -0.00000 2.89197 R3 2.88162 0.00000 0.00000 0.00000 0.00000 2.88162 R4 2.08057 -0.00000 0.00000 -0.00001 -0.00001 2.08056 R5 2.68675 -0.00001 0.00000 -0.00010 -0.00010 2.68665 R6 2.68481 0.00001 0.00000 0.00009 0.00009 2.68491 R7 2.83992 0.00000 0.00000 0.00001 0.00001 2.83992 R8 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 R9 2.69395 -0.00000 0.00000 -0.00001 -0.00001 2.69394 R10 2.88210 0.00000 0.00000 0.00000 0.00000 2.88210 R11 2.08281 0.00000 0.00000 0.00001 0.00001 2.08282 R12 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R13 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R14 2.69804 -0.00000 0.00000 -0.00000 -0.00000 2.69804 R15 2.67228 -0.00000 0.00000 0.00000 0.00000 2.67228 R16 2.90318 -0.00000 0.00000 -0.00000 -0.00000 2.90317 R17 2.65823 0.00000 0.00000 0.00000 0.00000 2.65824 R18 2.07543 0.00000 0.00000 -0.00000 -0.00000 2.07543 R19 2.91140 0.00000 0.00000 -0.00003 -0.00003 2.91137 R20 2.69294 0.00000 0.00000 0.00001 0.00001 2.69295 R21 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07714 R22 2.70026 -0.00000 0.00000 -0.00003 -0.00003 2.70023 R23 2.06739 -0.00000 0.00000 -0.00001 -0.00001 2.06739 R24 2.69975 0.00000 0.00000 0.00002 0.00002 2.69976 R25 2.69237 -0.00000 0.00000 0.00002 0.00002 2.69240 R26 2.85371 0.00000 0.00000 0.00004 0.00004 2.85375 R27 2.08497 -0.00000 0.00000 -0.00002 -0.00002 2.08495 R28 2.65216 -0.00001 0.00000 -0.00000 -0.00000 2.65216 R29 2.63263 0.00000 0.00000 -0.00001 -0.00001 2.63262 R30 2.62083 0.00001 0.00000 0.00002 0.00002 2.62085 R31 2.05420 0.00000 0.00000 0.00000 0.00000 2.05421 R32 2.65389 0.00001 0.00000 0.00004 0.00004 2.65392 R33 2.05139 -0.00001 0.00000 -0.00002 -0.00002 2.05137 R34 2.64260 -0.00001 0.00000 -0.00003 -0.00003 2.64257 R35 2.58051 -0.00001 0.00000 -0.00000 -0.00000 2.58051 R36 2.64353 0.00001 0.00000 0.00003 0.00003 2.64356 R37 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R38 2.04998 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.67989 0.00001 0.00000 0.00004 0.00004 2.67993 R40 2.06287 0.00000 0.00000 0.00001 0.00001 2.06287 R41 2.07534 -0.00000 0.00000 -0.00001 -0.00001 2.07533 R42 2.07524 -0.00000 0.00000 -0.00001 -0.00001 2.07523 R43 2.68827 0.00000 0.00000 0.00000 0.00000 2.68827 R44 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 R45 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 R46 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R47 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63044 R48 2.65195 0.00000 0.00000 -0.00000 -0.00000 2.65195 R49 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R50 2.05538 0.00000 0.00000 0.00000 0.00000 2.05538 R51 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R52 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R53 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65514 R54 2.57933 0.00000 0.00000 0.00000 0.00000 2.57933 R55 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R56 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R57 2.05080 -0.00000 0.00000 -0.00000 -0.00000 2.05080 R58 2.68000 -0.00000 0.00000 -0.00000 -0.00000 2.68000 R59 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R60 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07527 R61 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 A1 1.91525 -0.00000 0.00000 0.00002 0.00002 1.91527 A2 1.92201 0.00000 0.00000 -0.00000 -0.00000 1.92201 A3 1.92038 -0.00000 0.00000 -0.00005 -0.00005 1.92033 A4 1.92360 0.00000 0.00000 -0.00001 -0.00001 1.92359 A5 1.88474 0.00000 0.00000 0.00001 0.00001 1.88474 A6 1.89744 -0.00000 0.00000 0.00003 0.00003 1.89747 A7 1.94272 0.00000 0.00000 0.00002 0.00002 1.94274 A8 1.93948 0.00000 0.00000 0.00000 0.00000 1.93948 A9 1.89978 0.00000 0.00000 0.00007 0.00007 1.89985 A10 1.89339 0.00000 0.00000 0.00006 0.00006 1.89345 A11 1.89610 -0.00000 0.00000 -0.00006 -0.00006 1.89604 A12 1.89549 -0.00000 0.00000 -0.00007 -0.00007 1.89542 A13 1.94001 -0.00000 0.00000 -0.00001 -0.00001 1.94000 A14 1.96449 -0.00000 0.00000 -0.00004 -0.00004 1.96445 A15 1.90069 0.00000 0.00000 -0.00002 -0.00002 1.90067 A16 1.93632 0.00000 0.00000 0.00003 0.00003 1.93634 A17 1.86656 -0.00000 0.00000 0.00001 0.00001 1.86658 A18 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91020 A19 1.95493 -0.00000 0.00000 -0.00002 -0.00002 1.95491 A20 1.89517 0.00000 0.00000 -0.00000 -0.00000 1.89517 A21 1.89187 0.00000 0.00000 0.00000 0.00000 1.89188 A22 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A23 1.90764 -0.00000 0.00000 -0.00001 -0.00001 1.90763 A24 1.90705 -0.00000 0.00000 -0.00001 -0.00001 1.90704 A25 1.91055 -0.00000 0.00000 0.00001 0.00001 1.91056 A26 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 A27 1.97137 0.00000 0.00000 0.00001 0.00001 1.97138 A28 1.98713 0.00000 0.00000 -0.00000 -0.00000 1.98713 A29 1.96085 0.00000 0.00000 0.00000 0.00000 1.96085 A30 1.82406 -0.00000 0.00000 -0.00000 -0.00000 1.82406 A31 1.84405 -0.00000 0.00000 -0.00002 -0.00002 1.84403 A32 1.91205 0.00000 0.00000 0.00002 0.00002 1.91208 A33 1.93737 0.00000 0.00000 0.00000 0.00000 1.93737 A34 2.04087 0.00000 0.00000 -0.00002 -0.00002 2.04084 A35 1.91219 0.00000 0.00000 0.00000 0.00000 1.91220 A36 1.88496 -0.00000 0.00000 0.00001 0.00001 1.88497 A37 1.76772 -0.00000 0.00000 -0.00002 -0.00002 1.76771 A38 1.92505 0.00000 0.00000 0.00001 0.00001 1.92506 A39 1.93037 -0.00000 0.00000 0.00002 0.00002 1.93039 A40 1.93469 -0.00000 0.00000 -0.00005 -0.00005 1.93464 A41 1.95806 0.00000 0.00000 0.00009 0.00009 1.95815 A42 1.91491 0.00000 0.00000 0.00001 0.00001 1.91492 A43 1.78789 0.00000 0.00000 -0.00004 -0.00004 1.78785 A44 1.97352 0.00000 0.00000 0.00004 0.00004 1.97355 A45 1.89216 -0.00000 0.00000 -0.00005 -0.00005 1.89210 A46 1.89094 0.00000 0.00000 -0.00001 -0.00001 1.89093 A47 1.86523 -0.00000 0.00000 0.00003 0.00003 1.86526 A48 1.96937 0.00000 0.00000 0.00003 0.00003 1.96940 A49 1.87218 -0.00000 0.00000 -0.00006 -0.00006 1.87211 A50 1.92241 0.00000 0.00000 -0.00002 -0.00002 1.92239 A51 1.89830 0.00000 0.00000 0.00004 0.00004 1.89834 A52 1.93354 -0.00000 0.00000 -0.00001 -0.00001 1.93353 A53 1.83798 0.00000 0.00000 0.00012 0.00012 1.83810 A54 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A55 2.12374 -0.00000 0.00000 -0.00002 -0.00002 2.12372 A56 2.07432 0.00000 0.00000 0.00001 0.00001 2.07434 A57 2.10813 -0.00000 0.00000 -0.00002 -0.00002 2.10810 A58 2.08957 -0.00000 0.00000 -0.00001 -0.00001 2.08956 A59 2.08542 0.00000 0.00000 0.00003 0.00003 2.08545 A60 2.09539 -0.00000 0.00000 -0.00000 -0.00000 2.09539 A61 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A62 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A63 2.08801 0.00001 0.00000 0.00003 0.00003 2.08804 A64 2.01720 -0.00001 0.00000 -0.00004 -0.00004 2.01715 A65 2.17798 0.00000 0.00000 0.00001 0.00001 2.17799 A66 2.08901 -0.00001 0.00000 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0.00000 0.00000 -0.00199 D104 3.13644 0.00000 0.00000 0.00002 0.00002 3.13646 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 -0.00350 0.00000 0.00000 0.00002 0.00002 -0.00348 D107 -0.00315 -0.00000 0.00000 0.00001 0.00001 -0.00314 D108 3.13545 -0.00000 0.00000 0.00001 0.00001 3.13545 D109 -3.14127 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D110 -0.00268 -0.00000 0.00000 -0.00001 -0.00001 -0.00269 D111 -3.13770 -0.00000 0.00000 -0.00010 -0.00010 -3.13781 D112 0.00055 -0.00000 0.00000 -0.00008 -0.00008 0.00046 D113 0.00090 0.00000 0.00000 -0.00001 -0.00001 0.00089 D114 3.13731 -0.00000 0.00000 0.00000 0.00000 3.13731 D115 -3.13774 0.00000 0.00000 -0.00001 -0.00001 -3.13775 D116 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D117 3.14122 -0.00000 0.00000 -0.00003 -0.00003 3.14119 D118 -1.06826 -0.00000 0.00000 -0.00003 -0.00003 -1.06829 D119 1.06723 -0.00000 0.00000 -0.00003 -0.00003 1.06720 D120 -1.08352 0.00000 0.00000 0.00010 0.00010 -1.08341 D121 1.03736 0.00000 0.00000 0.00011 0.00011 1.03747 D122 3.11077 0.00000 0.00000 0.00011 0.00011 3.11088 D123 3.13586 -0.00000 0.00000 -0.00046 -0.00046 3.13541 D124 -0.00511 -0.00000 0.00000 -0.00046 -0.00046 -0.00557 D125 0.00014 -0.00000 0.00000 0.00001 0.00001 0.00015 D126 -3.14083 -0.00000 0.00000 0.00001 0.00001 -3.14083 D127 -3.13627 0.00000 0.00000 0.00042 0.00042 -3.13585 D128 0.00704 0.00000 0.00000 0.00060 0.00060 0.00764 D129 -0.00050 0.00000 0.00000 -0.00004 -0.00004 -0.00054 D130 -3.14037 0.00000 0.00000 0.00013 0.00013 -3.14024 D131 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D132 3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14154 D133 3.14094 0.00000 0.00000 0.00001 0.00001 3.14095 D134 -0.00063 -0.00000 0.00000 -0.00004 -0.00004 -0.00067 D135 0.00028 0.00000 0.00000 0.00001 0.00001 0.00030 D136 -3.14152 -0.00000 0.00000 -0.00004 -0.00004 -3.14156 D137 -3.14133 0.00000 0.00000 0.00006 0.00006 -3.14127 D138 0.00006 0.00000 0.00000 0.00001 0.00001 0.00006 D139 -0.00064 -0.00000 0.00000 -0.00005 -0.00005 -0.00069 D140 3.14089 -0.00000 0.00000 -0.00005 -0.00005 3.14085 D141 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D142 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D143 0.00068 0.00000 0.00000 0.00019 0.00019 0.00087 D144 -3.14111 0.00000 0.00000 0.00014 0.00014 -3.14097 D145 0.00076 0.00000 0.00000 0.00006 0.00006 0.00082 D146 3.14061 -0.00000 0.00000 -0.00012 -0.00012 3.14050 D147 -3.14078 0.00000 0.00000 0.00006 0.00006 -3.14072 D148 -0.00092 -0.00000 0.00000 -0.00012 -0.00012 -0.00104 D149 -1.06845 -0.00000 0.00000 -0.00015 -0.00015 -1.06859 D150 1.06742 -0.00000 0.00000 -0.00015 -0.00015 1.06727 D151 3.14111 -0.00000 0.00000 -0.00014 -0.00014 3.14096 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.013090 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-2.560454D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4247 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5249 -DE/DX = 0.0 ! ! R4 R(1,57) 1.101 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4217 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4208 -DE/DX = 0.0 ! ! R7 R(3,41) 1.5028 -DE/DX = 0.0 ! ! R8 R(3,56) 1.1053 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4256 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5251 -DE/DX = 0.0 ! ! R11 R(5,39) 1.1022 -DE/DX = 0.0 ! ! R12 R(5,40) 1.0931 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0977 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4277 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4141 -DE/DX = 0.0 ! ! R16 R(9,10) 1.5363 -DE/DX = 0.0 ! ! R17 R(9,33) 1.4067 -DE/DX = 0.0 ! ! R18 R(9,38) 1.0983 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5406 -DE/DX = 0.0 ! ! R20 R(10,14) 1.425 -DE/DX = 0.0 ! ! R21 R(10,32) 1.0992 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4289 -DE/DX = 0.0 ! ! R23 R(11,31) 1.094 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4287 -DE/DX = 0.0 ! ! R25 R(13,14) 1.4248 -DE/DX = 0.0 ! ! R26 R(13,15) 1.5101 -DE/DX = 0.0 ! ! R27 R(13,30) 1.1033 -DE/DX = 0.0 ! ! R28 R(15,16) 1.4035 -DE/DX = 0.0 ! ! R29 R(15,20) 1.3931 -DE/DX = 0.0 ! ! R30 R(16,17) 1.3869 -DE/DX = 0.0 ! ! R31 R(16,29) 1.087 -DE/DX = 0.0 ! ! R32 R(17,18) 1.4044 -DE/DX = 0.0 ! ! R33 R(17,28) 1.0855 -DE/DX = 0.0 ! ! R34 R(18,19) 1.3984 -DE/DX = 0.0 ! ! R35 R(18,23) 1.3655 -DE/DX = 0.0 ! ! R36 R(19,20) 1.3989 -DE/DX = 0.0 ! ! R37 R(19,22) 1.0841 -DE/DX = 0.0 ! ! R38 R(20,21) 1.0848 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4182 -DE/DX = 0.0 ! ! R40 R(24,25) 1.0916 -DE/DX = 0.0 ! ! R41 R(24,26) 1.0982 -DE/DX = 0.0 ! ! R42 R(24,27) 1.0982 -DE/DX = 0.0 ! ! R43 R(33,34) 1.4226 -DE/DX = 0.0 ! ! R44 R(34,35) 1.0959 -DE/DX = 0.0 ! ! R45 R(34,36) 1.1002 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0921 -DE/DX = 0.0 ! ! R47 R(41,42) 1.392 -DE/DX = 0.0 ! ! R48 R(41,46) 1.4034 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3986 -DE/DX = 0.0 ! ! R50 R(42,55) 1.0877 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3985 -DE/DX = 0.0 ! ! R52 R(43,54) 1.0839 -DE/DX = 0.0 ! ! R53 R(44,45) 1.405 -DE/DX = 0.0 ! ! R54 R(44,49) 1.3649 -DE/DX = 0.0 ! ! R55 R(45,46) 1.386 -DE/DX = 0.0 ! ! R56 R(45,48) 1.0855 -DE/DX = 0.0 ! ! R57 R(46,47) 1.0852 -DE/DX = 0.0 ! ! R58 R(49,50) 1.4182 -DE/DX = 0.0 ! ! R59 R(50,51) 1.0982 -DE/DX = 0.0 ! ! R60 R(50,52) 1.0982 -DE/DX = 0.0 ! ! R61 R(50,53) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.737 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.1229 -DE/DX = 0.0 ! ! A3 A(2,1,57) 110.027 -DE/DX = 0.0 ! ! A4 A(6,1,11) 110.2134 -DE/DX = 0.0 ! ! A5 A(6,1,57) 107.9879 -DE/DX = 0.0 ! ! A6 A(11,1,57) 108.717 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3105 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.1243 -DE/DX = 0.0 ! ! A9 A(2,3,41) 108.8535 -DE/DX = 0.0 ! ! A10 A(2,3,56) 108.4867 -DE/DX = 0.0 ! ! A11 A(4,3,41) 108.6351 -DE/DX = 0.0 ! ! A12 A(4,3,56) 108.5996 -DE/DX = 0.0 ! ! A13 A(41,3,56) 111.1539 -DE/DX = 0.0 ! ! A14 A(3,4,5) 112.5547 -DE/DX = 0.0 ! ! A15 A(4,5,6) 108.9004 -DE/DX = 0.0 ! ! A16 A(4,5,39) 110.9444 -DE/DX = 0.0 ! ! A17 A(4,5,40) 106.947 -DE/DX = 0.0 ! ! A18 A(6,5,39) 109.4465 -DE/DX = 0.0 ! ! A19 A(6,5,40) 112.0081 -DE/DX = 0.0 ! ! A20 A(39,5,40) 108.5852 -DE/DX = 0.0 ! ! A21 A(1,6,5) 108.3966 -DE/DX = 0.0 ! ! A22 A(1,6,7) 109.7085 -DE/DX = 0.0 ! ! A23 A(1,6,8) 109.2994 -DE/DX = 0.0 ! ! A24 A(5,6,7) 109.2654 -DE/DX = 0.0 ! ! A25 A(5,6,8) 109.4669 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.6667 -DE/DX = 0.0 ! ! A27 A(6,8,9) 112.952 -DE/DX = 0.0 ! ! A28 A(8,9,10) 113.8541 -DE/DX = 0.0 ! ! A29 A(8,9,33) 112.3486 -DE/DX = 0.0 ! ! A30 A(8,9,38) 104.511 -DE/DX = 0.0 ! ! A31 A(10,9,33) 105.6554 -DE/DX = 0.0 ! ! A32 A(10,9,38) 109.5539 -DE/DX = 0.0 ! ! A33 A(33,9,38) 111.0029 -DE/DX = 0.0 ! ! A34 A(9,10,11) 116.9317 -DE/DX = 0.0 ! ! A35 A(9,10,14) 109.5607 -DE/DX = 0.0 ! ! A36 A(9,10,32) 108.0007 -DE/DX = 0.0 ! ! A37 A(11,10,14) 101.2822 -DE/DX = 0.0 ! ! A38 A(11,10,32) 110.2977 -DE/DX = 0.0 ! ! A39 A(14,10,32) 110.6034 -DE/DX = 0.0 ! ! A40 A(1,11,10) 110.8468 -DE/DX = 0.0 ! ! A41 A(1,11,12) 112.1937 -DE/DX = 0.0 ! ! A42 A(1,11,31) 109.7167 -DE/DX = 0.0 ! ! A43 A(10,11,12) 102.4361 -DE/DX = 0.0 ! ! A44 A(10,11,31) 113.0762 -DE/DX = 0.0 ! ! A45 A(12,11,31) 108.4095 -DE/DX = 0.0 ! ! A46 A(11,12,13) 108.3422 -DE/DX = 0.0 ! ! A47 A(12,13,14) 106.8714 -DE/DX = 0.0 ! ! A48 A(12,13,15) 112.8385 -DE/DX = 0.0 ! ! A49 A(12,13,30) 107.2642 -DE/DX = 0.0 ! ! A50 A(14,13,15) 110.1448 -DE/DX = 0.0 ! ! A51 A(14,13,30) 108.7667 -DE/DX = 0.0 ! ! A52 A(15,13,30) 110.7829 -DE/DX = 0.0 ! ! A53 A(10,14,13) 105.3154 -DE/DX = 0.0 ! ! A54 A(13,15,16) 119.4631 -DE/DX = 0.0 ! ! A55 A(13,15,20) 121.6805 -DE/DX = 0.0 ! ! A56 A(16,15,20) 118.8507 -DE/DX = 0.0 ! ! A57 A(15,16,17) 120.7854 -DE/DX = 0.0 ! ! A58 A(15,16,29) 119.7232 -DE/DX = 0.0 ! ! A59 A(17,16,29) 119.4873 -DE/DX = 0.0 ! ! A60 A(16,17,18) 120.057 -DE/DX = 0.0 ! ! A61 A(16,17,28) 121.4102 -DE/DX = 0.0 ! ! A62 A(18,17,28) 118.5327 -DE/DX = 0.0 ! ! A63 A(17,18,19) 119.6357 -DE/DX = 0.0 ! ! A64 A(17,18,23) 115.5744 -DE/DX = 0.0 ! ! A65 A(19,18,23) 124.7897 -DE/DX = 0.0 ! ! A66 A(18,19,20) 119.6891 -DE/DX = 0.0 ! ! A67 A(18,19,22) 121.047 -DE/DX = 0.0 ! ! A68 A(20,19,22) 119.2637 -DE/DX = 0.0 ! ! A69 A(15,20,19) 120.979 -DE/DX = 0.0 ! ! A70 A(15,20,21) 119.1289 -DE/DX = 0.0 ! ! A71 A(19,20,21) 119.8914 -DE/DX = 0.0 ! ! A72 A(18,23,24) 118.2003 -DE/DX = 0.0 ! ! A73 A(23,24,25) 105.9325 -DE/DX = 0.0 ! ! A74 A(23,24,26) 111.6065 -DE/DX = 0.0 ! ! A75 A(23,24,27) 111.6101 -DE/DX = 0.0 ! ! A76 A(25,24,26) 109.2577 -DE/DX = 0.0 ! ! A77 A(25,24,27) 109.2692 -DE/DX = 0.0 ! ! A78 A(26,24,27) 109.0849 -DE/DX = 0.0 ! ! A79 A(9,33,34) 113.7579 -DE/DX = 0.0 ! ! A80 A(33,34,35) 111.6789 -DE/DX = 0.0 ! ! A81 A(33,34,36) 110.9058 -DE/DX = 0.0 ! ! A82 A(33,34,37) 106.5667 -DE/DX = 0.0 ! ! A83 A(35,34,36) 108.7832 -DE/DX = 0.0 ! ! A84 A(35,34,37) 109.6192 -DE/DX = 0.0 ! ! A85 A(36,34,37) 109.2434 -DE/DX = 0.0 ! ! A86 A(3,41,42) 120.9718 -DE/DX = 0.0 ! ! A87 A(3,41,46) 120.2187 -DE/DX = 0.0 ! ! A88 A(42,41,46) 118.8085 -DE/DX = 0.0 ! ! A89 A(41,42,43) 121.2989 -DE/DX = 0.0 ! ! A90 A(41,42,55) 119.7133 -DE/DX = 0.0 ! ! A91 A(43,42,55) 118.9878 -DE/DX = 0.0 ! ! A92 A(42,43,44) 119.3477 -DE/DX = 0.0 ! ! A93 A(42,43,54) 119.4888 -DE/DX = 0.0 ! ! A94 A(44,43,54) 121.1634 -DE/DX = 0.0 ! ! A95 A(43,44,45) 119.7366 -DE/DX = 0.0 ! ! A96 A(43,44,49) 124.6986 -DE/DX = 0.0 ! ! A97 A(45,44,49) 115.5648 -DE/DX = 0.0 ! ! A98 A(44,45,46) 120.1567 -DE/DX = 0.0 ! ! A99 A(44,45,48) 118.428 -DE/DX = 0.0 ! ! A100 A(46,45,48) 121.4153 -DE/DX = 0.0 ! ! A101 A(41,46,45) 120.6516 -DE/DX = 0.0 ! ! A102 A(41,46,47) 119.2674 -DE/DX = 0.0 ! ! A103 A(45,46,47) 120.0809 -DE/DX = 0.0 ! ! A104 A(44,49,50) 118.2494 -DE/DX = 0.0 ! ! A105 A(49,50,51) 111.5955 -DE/DX = 0.0 ! ! A106 A(49,50,52) 111.5958 -DE/DX = 0.0 ! ! A107 A(49,50,53) 105.9308 -DE/DX = 0.0 ! ! A108 A(51,50,52) 109.1153 -DE/DX = 0.0 ! ! A109 A(51,50,53) 109.2598 -DE/DX = 0.0 ! ! A110 A(52,50,53) 109.2627 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.3335 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -179.8272 -DE/DX = 0.0 ! ! D3 D(57,1,2,3) 60.3509 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 55.6007 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -63.6408 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 174.8486 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 177.0401 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 57.7986 -DE/DX = 0.0 ! ! D9 D(11,1,6,8) -63.712 -DE/DX = 0.0 ! ! D10 D(57,1,6,5) -64.3349 -DE/DX = 0.0 ! ! D11 D(57,1,6,7) 176.4236 -DE/DX = 0.0 ! ! D12 D(57,1,6,8) 54.913 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 168.6088 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -77.5484 -DE/DX = 0.0 ! ! D15 D(2,1,11,31) 43.0172 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 47.3993 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 161.2421 -DE/DX = 0.0 ! ! D18 D(6,1,11,31) -78.1923 -DE/DX = 0.0 ! ! D19 D(57,1,11,10) -70.7784 -DE/DX = 0.0 ! ! D20 D(57,1,11,12) 43.0644 -DE/DX = 0.0 ! ! D21 D(57,1,11,31) 163.6299 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 59.9672 -DE/DX = 0.0 ! ! D23 D(1,2,3,41) 179.565 -DE/DX = 0.0 ! ! D24 D(1,2,3,56) -59.3541 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -60.3331 -DE/DX = 0.0 ! ! D26 D(41,3,4,5) 179.939 -DE/DX = 0.0 ! ! D27 D(56,3,4,5) 58.9207 -DE/DX = 0.0 ! ! D28 D(2,3,41,42) 121.7492 -DE/DX = 0.0 ! ! D29 D(2,3,41,46) -58.6188 -DE/DX = 0.0 ! ! D30 D(4,3,41,42) -117.1166 -DE/DX = 0.0 ! ! D31 D(4,3,41,46) 62.5153 -DE/DX = 0.0 ! ! D32 D(56,3,41,42) 2.3164 -DE/DX = 0.0 ! ! D33 D(56,3,41,46) -178.0516 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 57.9543 -DE/DX = 0.0 ! ! D35 D(3,4,5,39) -62.5659 -DE/DX = 0.0 ! ! D36 D(3,4,5,40) 179.1798 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -54.7469 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 64.773 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -173.8894 -DE/DX = 0.0 ! ! D40 D(39,5,6,1) 66.6911 -DE/DX = 0.0 ! ! D41 D(39,5,6,7) -173.789 -DE/DX = 0.0 ! ! D42 D(39,5,6,8) -52.4513 -DE/DX = 0.0 ! ! D43 D(40,5,6,1) -172.8268 -DE/DX = 0.0 ! ! D44 D(40,5,6,7) -53.3069 -DE/DX = 0.0 ! ! D45 D(40,5,6,8) 68.0307 -DE/DX = 0.0 ! ! D46 D(1,6,8,9) 65.8831 -DE/DX = 0.0 ! ! D47 D(5,6,8,9) -175.5336 -DE/DX = 0.0 ! ! D48 D(7,6,8,9) -55.0463 -DE/DX = 0.0 ! ! D49 D(6,8,9,10) -51.1844 -DE/DX = 0.0 ! ! D50 D(6,8,9,33) 68.869 -DE/DX = 0.0 ! ! D51 D(6,8,9,38) -170.6867 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 35.8204 -DE/DX = 0.0 ! ! D53 D(8,9,10,14) -78.5974 -DE/DX = 0.0 ! ! D54 D(8,9,10,32) 160.8637 -DE/DX = 0.0 ! ! D55 D(33,9,10,11) -87.9381 -DE/DX = 0.0 ! ! D56 D(33,9,10,14) 157.6441 -DE/DX = 0.0 ! ! D57 D(33,9,10,32) 37.1052 -DE/DX = 0.0 ! ! D58 D(38,9,10,11) 152.4223 -DE/DX = 0.0 ! ! D59 D(38,9,10,14) 38.0045 -DE/DX = 0.0 ! ! D60 D(38,9,10,32) -82.5343 -DE/DX = 0.0 ! ! D61 D(8,9,33,34) 64.5009 -DE/DX = 0.0 ! ! D62 D(10,9,33,34) -170.7967 -DE/DX = 0.0 ! ! D63 D(38,9,33,34) -52.1167 -DE/DX = 0.0 ! ! D64 D(9,10,11,1) -34.675 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -154.5354 -DE/DX = 0.0 ! ! D66 D(9,10,11,31) 89.0109 -DE/DX = 0.0 ! ! D67 D(14,10,11,1) 84.2905 -DE/DX = 0.0 ! ! D68 D(14,10,11,12) -35.5699 -DE/DX = 0.0 ! ! D69 D(14,10,11,31) -152.0237 -DE/DX = 0.0 ! ! D70 D(32,10,11,1) -158.5561 -DE/DX = 0.0 ! ! D71 D(32,10,11,12) 81.5835 -DE/DX = 0.0 ! ! D72 D(32,10,11,31) -34.8702 -DE/DX = 0.0 ! ! D73 D(9,10,14,13) 163.1682 -DE/DX = 0.0 ! ! D74 D(11,10,14,13) 39.0416 -DE/DX = 0.0 ! ! D75 D(32,10,14,13) -77.8886 -DE/DX = 0.0 ! ! D76 D(1,11,12,13) -99.7602 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 19.1572 -DE/DX = 0.0 ! ! D78 D(31,11,12,13) 138.9207 -DE/DX = 0.0 ! ! D79 D(11,12,13,14) 4.3964 -DE/DX = 0.0 ! ! D80 D(11,12,13,15) 125.6096 -DE/DX = 0.0 ! ! D81 D(11,12,13,30) -112.1101 -DE/DX = 0.0 ! ! D82 D(12,13,14,10) -28.4444 -DE/DX = 0.0 ! ! D83 D(15,13,14,10) -151.3512 -DE/DX = 0.0 ! ! D84 D(30,13,14,10) 87.0604 -DE/DX = 0.0 ! ! D85 D(12,13,15,16) -179.3474 -DE/DX = 0.0 ! ! D86 D(12,13,15,20) 1.5347 -DE/DX = 0.0 ! ! D87 D(14,13,15,16) -60.0117 -DE/DX = 0.0 ! ! D88 D(14,13,15,20) 120.8704 -DE/DX = 0.0 ! ! D89 D(30,13,15,16) 60.3695 -DE/DX = 0.0 ! ! D90 D(30,13,15,20) -118.7484 -DE/DX = 0.0 ! ! D91 D(13,15,16,17) -179.8067 -DE/DX = 0.0 ! ! D92 D(13,15,16,29) 0.9233 -DE/DX = 0.0 ! ! D93 D(20,15,16,17) -0.6637 -DE/DX = 0.0 ! ! D94 D(20,15,16,29) -179.9338 -DE/DX = 0.0 ! ! D95 D(13,15,20,19) 179.4886 -DE/DX = 0.0 ! ! D96 D(13,15,20,21) -0.217 -DE/DX = 0.0 ! ! D97 D(16,15,20,19) 0.3654 -DE/DX = 0.0 ! ! D98 D(16,15,20,21) -179.3401 -DE/DX = 0.0 ! ! D99 D(15,16,17,18) 0.542 -DE/DX = 0.0 ! ! D100 D(15,16,17,28) -179.5557 -DE/DX = 0.0 ! ! D101 D(29,16,17,18) 179.8137 -DE/DX = 0.0 ! ! D102 D(29,16,17,28) -0.284 -DE/DX = 0.0 ! ! D103 D(16,17,18,19) -0.1143 -DE/DX = 0.0 ! ! D104 D(16,17,18,23) 179.7058 -DE/DX = 0.0 ! ! D105 D(28,17,18,19) 179.9807 -DE/DX = 0.0 ! ! D106 D(28,17,18,23) -0.1992 -DE/DX = 0.0 ! ! D107 D(17,18,19,20) -0.18 -DE/DX = 0.0 ! ! D108 D(17,18,19,22) 179.6481 -DE/DX = 0.0 ! ! D109 D(23,18,19,20) -179.9824 -DE/DX = 0.0 ! ! D110 D(23,18,19,22) -0.1543 -DE/DX = 0.0 ! ! D111 D(17,18,23,24) -179.7831 -DE/DX = 0.0 ! ! D112 D(19,18,23,24) 0.0264 -DE/DX = 0.0 ! ! D113 D(18,19,20,15) 0.0512 -DE/DX = 0.0 ! ! D114 D(18,19,20,21) 179.7545 -DE/DX = 0.0 ! ! D115 D(22,19,20,15) -179.78 -DE/DX = 0.0 ! ! D116 D(22,19,20,21) -0.0767 -DE/DX = 0.0 ! ! D117 D(18,23,24,25) 179.9767 -DE/DX = 0.0 ! ! D118 D(18,23,24,26) -61.2086 -DE/DX = 0.0 ! ! D119 D(18,23,24,27) 61.1462 -DE/DX = 0.0 ! ! D120 D(9,33,34,35) -62.075 -DE/DX = 0.0 ! ! D121 D(9,33,34,36) 59.4426 -DE/DX = 0.0 ! ! D122 D(9,33,34,37) 178.2403 -DE/DX = 0.0 ! ! D123 D(3,41,42,43) 179.6456 -DE/DX = 0.0 ! ! D124 D(3,41,42,55) -0.319 -DE/DX = 0.0 ! ! D125 D(46,41,42,43) 0.0086 -DE/DX = 0.0 ! ! D126 D(46,41,42,55) -179.956 -DE/DX = 0.0 ! ! D127 D(3,41,46,45) -179.6711 -DE/DX = 0.0 ! ! D128 D(3,41,46,47) 0.4378 -DE/DX = 0.0 ! ! D129 D(42,41,46,45) -0.0312 -DE/DX = 0.0 ! ! D130 D(42,41,46,47) -179.9224 -DE/DX = 0.0 ! ! D131 D(41,42,43,44) -0.0017 -DE/DX = 0.0 ! ! D132 D(41,42,43,54) 179.9967 -DE/DX = 0.0 ! ! D133 D(55,42,43,44) 179.9631 -DE/DX = 0.0 ! ! D134 D(55,42,43,54) -0.0385 -DE/DX = 0.0 ! ! D135 D(42,43,44,45) 0.0169 -DE/DX = 0.0 ! ! D136 D(42,43,44,49) -179.998 -DE/DX = 0.0 ! ! D137 D(54,43,44,45) -179.9815 -DE/DX = 0.0 ! ! D138 D(54,43,44,49) 0.0036 -DE/DX = 0.0 ! ! D139 D(43,44,45,46) -0.0395 -DE/DX = 0.0 ! ! D140 D(43,44,45,48) 179.9573 -DE/DX = 0.0 ! ! D141 D(49,44,45,46) 179.9741 -DE/DX = 0.0 ! ! D142 D(49,44,45,48) -0.0292 -DE/DX = 0.0 ! ! D143 D(43,44,49,50) 0.05 -DE/DX = 0.0 ! ! D144 D(45,44,49,50) -179.9643 -DE/DX = 0.0 ! ! D145 D(44,45,46,41) 0.0468 -DE/DX = 0.0 ! ! D146 D(44,45,46,47) 179.9371 -DE/DX = 0.0 ! ! D147 D(48,45,46,41) -179.9498 -DE/DX = 0.0 ! ! D148 D(48,45,46,47) -0.0595 -DE/DX = 0.0 ! ! D149 D(44,49,50,51) -61.2259 -DE/DX = 0.0 ! ! D150 D(44,49,50,52) 61.1499 -DE/DX = 0.0 ! ! D151 D(44,49,50,53) 179.9638 -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 0.706379D+00 0.179544D+01 0.598893D+01 x 0.556847D+00 0.141536D+01 0.472115D+01 y -0.360056D+00 -0.915171D+00 -0.305268D+01 z 0.243418D+00 0.618708D+00 0.206379D+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 0.262392D+03 0.388824D+02 0.432626D+02 aniso 0.149877D+03 0.222095D+02 0.247114D+02 xx 0.179748D+03 0.266359D+02 0.296364D+02 yx -0.391513D+02 -0.580163D+01 -0.645518D+01 yy 0.287847D+03 0.426545D+02 0.474595D+02 zx 0.219955D+02 0.325940D+01 0.362658D+01 zy -0.983935D+01 -0.145804D+01 -0.162229D+01 zz 0.319581D+03 0.473569D+02 0.526917D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01330211 0.02885264 0.05481139 8 -2.14916246 1.39711786 0.95703946 6 -1.58817996 2.68304854 3.24839685 8 0.41872708 4.43386978 2.90901599 6 2.70022534 3.24766515 2.10586174 6 2.20290940 1.84000620 -0.35943237 1 1.72102381 3.20734840 -1.84314979 8 4.39525365 0.42452869 -1.04460224 6 4.15446335 -0.78781430 -3.41384823 6 1.73037532 -2.36199742 -3.68621820 6 -0.66816402 -1.32223504 -2.40474739 8 -2.11936216 -3.56014008 -1.98378959 6 -0.45895452 -5.68530561 -2.10769836 8 2.03362673 -4.71288130 -2.40821357 6 -0.59664504 -7.33538280 0.21650618 6 0.94688482 -9.48567656 0.38302088 6 0.85720172 -11.04142165 2.49024110 6 -0.80672507 -10.48698139 4.48198790 6 -2.36528562 -8.35844850 4.32847629 6 -2.24641428 -6.79949658 2.19686374 1 -3.45804887 -5.15093287 2.06796976 1 -3.67322292 -7.89578860 5.83585692 8 -0.76123958 -12.13862166 6.46417107 6 -2.40698415 -11.68376594 8.52971337 1 -2.06234160 -13.20924438 9.87491286 1 -2.00426861 -9.86335594 9.44129024 1 -4.39752210 -11.72370945 7.94422686 1 2.05207275 -12.70170609 2.64500428 1 2.24549639 -9.92812599 -1.14590181 1 -0.96663844 -6.76863311 -3.81525745 1 -1.75647609 -0.05838506 -3.62637535 1 1.38922472 -2.66996062 -5.71188118 8 4.11894631 0.93944460 -5.43412296 6 6.41301222 2.30974128 -5.72792288 1 6.82966066 3.46985588 -4.06377222 1 8.00961158 1.02061705 -6.06206373 1 6.16469181 3.52647563 -7.37632178 1 5.80930353 -2.03494041 -3.53042609 1 3.38814792 1.90668775 3.54344207 1 4.10661857 4.74262240 1.87352527 6 -3.89816150 4.10282588 4.09300146 6 -4.98845016 3.63958942 6.44158781 6 -7.13059435 4.96238248 7.24585192 6 -8.19802006 6.78638731 5.65917673 6 -7.11021782 7.26586696 3.28503609 6 -4.98684805 5.93799426 2.51826923 1 -4.14955840 6.30899701 0.68330721 1 -7.97223683 8.68921169 2.08537285 8 -10.28120808 8.19457480 6.23387596 6 -11.46511336 7.79874874 8.60539738 1 -12.16191427 5.85326713 8.79598300 1 -10.17992930 8.21763347 10.18007370 1 -13.06247666 9.10256348 8.66541818 1 -7.93408213 4.55702646 9.08572748 1 -4.16666091 2.22421211 7.68494917 1 -1.00732848 1.27186411 4.67462821 1 0.57019441 -1.38950498 1.46071939 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.706379D+00 0.179544D+01 0.598893D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.706379D+00 0.179544D+01 0.598893D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.262392D+03 0.388824D+02 0.432626D+02 aniso 0.149877D+03 0.222095D+02 0.247114D+02 xx 0.249698D+03 0.370015D+02 0.411697D+02 yx -0.450025D+02 -0.666868D+01 -0.741990D+01 yy 0.266168D+03 0.394420D+02 0.438852D+02 zx -0.675013D+02 -0.100027D+02 -0.111295D+02 zy -0.279035D+02 -0.413488D+01 -0.460067D+01 zz 0.271309D+03 0.402038D+02 0.447328D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C23H26O8\ZDANOVSKAIA\12-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\Manno di Stereo2 C23H26O8\\0,1\C,0.0236417915,-0.0045700768,0. 023326663\O,0.0085080584,-0.0015458784,1.4479061256\C,1.3273779953,0.0 181096536,1.9785851268\O,2.0338546944,1.1744909786,1.5517561682\C,2.16 05580851,1.2455005696,0.133597092\C,0.767999244,1.2308607347,-0.488193 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IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 9 hours 24 minutes 16.1 seconds. Elapsed time: 0 days 0 hours 47 minutes 4.5 seconds. File lengths (MBytes): RWF= 1659 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 12 23:54:28 2021.