Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672936/Gau-31125.inp" -scrdir="/scratch/webmo-13362/672936/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31126. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- C17H14O UW-Bootcamp cis,cis-dibenzylacetone ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 19 B23 20 A22 21 D21 0 H 24 B24 19 A23 20 D22 0 H 23 B25 24 A24 19 D23 0 H 22 B26 23 A25 24 D24 0 H 21 B27 22 A26 23 D25 0 H 20 B28 19 A27 24 D26 0 H 18 B29 17 A28 1 D27 0 H 17 B30 1 A29 2 D28 0 O 1 B31 2 A30 3 D29 0 Variables: B1 1.47974 B2 1.35519 B3 1.46074 B4 1.40604 B5 1.38816 B6 1.39194 B7 1.39192 B8 1.38564 B9 1.08448 B10 1.08345 B11 1.08372 B12 1.08372 B13 1.07866 B14 1.08809 B15 1.08441 B16 1.47974 B17 1.35519 B18 1.46074 B19 1.40604 B20 1.38816 B21 1.39194 B22 1.39192 B23 1.40914 B24 1.08448 B25 1.08345 B26 1.08372 B27 1.08372 B28 1.07866 B29 1.08809 B30 1.08441 B31 1.22983 A1 132.66569 A2 136.81431 A3 126.20723 A4 120.39492 A5 120.86909 A6 119.587 A7 119.75918 A8 119.39549 A9 120.29569 A10 120.2502 A11 119.28514 A12 118.88027 A13 112.34815 A14 113.46385 A15 112.98593 A16 132.66569 A17 136.81431 A18 126.20723 A19 120.39492 A20 120.86909 A21 119.587 A22 117.84331 A23 119.05801 A24 119.94512 A25 120.1628 A26 119.84577 A27 118.88027 A28 112.34815 A29 113.46385 A30 123.50703 D1 0. D2 0. D3 180. D4 0. D5 0. D6 0. D7 -180. D8 180. D9 -180. D10 180. D11 180. D12 180. D13 180. D14 180. D15 -180. D16 0. D17 0. D18 180. D19 0. D20 0. D21 0. D22 -180. D23 180. D24 180. D25 -180. D26 180. D27 -180. D28 0. D29 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4797 estimate D2E/DX2 ! ! R2 R(1,17) 1.4797 estimate D2E/DX2 ! ! R3 R(1,32) 1.2298 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,16) 1.0844 estimate D2E/DX2 ! ! R6 R(3,4) 1.4607 estimate D2E/DX2 ! ! R7 R(3,15) 1.0881 estimate D2E/DX2 ! ! R8 R(4,5) 1.406 estimate D2E/DX2 ! ! R9 R(4,9) 1.4091 estimate D2E/DX2 ! ! R10 R(5,6) 1.3882 estimate D2E/DX2 ! ! R11 R(5,14) 1.0787 estimate D2E/DX2 ! ! R12 R(6,7) 1.3919 estimate D2E/DX2 ! ! R13 R(6,13) 1.0837 estimate D2E/DX2 ! ! R14 R(7,8) 1.3919 estimate D2E/DX2 ! ! R15 R(7,12) 1.0837 estimate D2E/DX2 ! ! R16 R(8,9) 1.3856 estimate D2E/DX2 ! ! R17 R(8,11) 1.0835 estimate D2E/DX2 ! ! R18 R(9,10) 1.0845 estimate D2E/DX2 ! ! R19 R(17,18) 1.3552 estimate D2E/DX2 ! ! R20 R(17,31) 1.0844 estimate D2E/DX2 ! ! R21 R(18,19) 1.4607 estimate D2E/DX2 ! ! R22 R(18,30) 1.0881 estimate D2E/DX2 ! ! R23 R(19,20) 1.406 estimate D2E/DX2 ! ! R24 R(19,24) 1.4091 estimate D2E/DX2 ! ! R25 R(20,21) 1.3882 estimate D2E/DX2 ! ! R26 R(20,29) 1.0787 estimate D2E/DX2 ! ! R27 R(21,22) 1.3919 estimate D2E/DX2 ! ! R28 R(21,28) 1.0837 estimate D2E/DX2 ! ! R29 R(22,23) 1.3919 estimate D2E/DX2 ! ! R30 R(22,27) 1.0837 estimate D2E/DX2 ! ! R31 R(23,24) 1.3856 estimate D2E/DX2 ! ! R32 R(23,26) 1.0835 estimate D2E/DX2 ! ! R33 R(24,25) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,17) 112.9859 estimate D2E/DX2 ! ! A2 A(2,1,32) 123.507 estimate D2E/DX2 ! ! A3 A(17,1,32) 123.507 estimate D2E/DX2 ! ! A4 A(1,2,3) 132.6657 estimate D2E/DX2 ! ! A5 A(1,2,16) 113.4639 estimate D2E/DX2 ! ! A6 A(3,2,16) 113.8705 estimate D2E/DX2 ! ! A7 A(2,3,4) 136.8143 estimate D2E/DX2 ! ! A8 A(2,3,15) 112.3481 estimate D2E/DX2 ! ! A9 A(4,3,15) 110.8375 estimate D2E/DX2 ! ! A10 A(3,4,5) 126.2072 estimate D2E/DX2 ! ! A11 A(3,4,9) 115.9495 estimate D2E/DX2 ! ! A12 A(5,4,9) 117.8433 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.3949 estimate D2E/DX2 ! ! A14 A(4,5,14) 118.8803 estimate D2E/DX2 ! ! A15 A(6,5,14) 120.7248 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.8691 estimate D2E/DX2 ! ! A17 A(5,6,13) 119.2851 estimate D2E/DX2 ! ! A18 A(7,6,13) 119.8458 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.587 estimate D2E/DX2 ! ! A20 A(6,7,12) 120.2502 estimate D2E/DX2 ! ! A21 A(8,7,12) 120.1628 estimate D2E/DX2 ! ! A22 A(7,8,9) 119.7592 estimate D2E/DX2 ! ! A23 A(7,8,11) 120.2957 estimate D2E/DX2 ! ! A24 A(9,8,11) 119.9451 estimate D2E/DX2 ! ! A25 A(4,9,8) 121.5465 estimate D2E/DX2 ! ! A26 A(4,9,10) 119.058 estimate D2E/DX2 ! ! A27 A(8,9,10) 119.3955 estimate D2E/DX2 ! ! A28 A(1,17,18) 132.6657 estimate D2E/DX2 ! ! A29 A(1,17,31) 113.4639 estimate D2E/DX2 ! ! A30 A(18,17,31) 113.8705 estimate D2E/DX2 ! ! A31 A(17,18,19) 136.8143 estimate D2E/DX2 ! ! A32 A(17,18,30) 112.3481 estimate D2E/DX2 ! ! A33 A(19,18,30) 110.8375 estimate D2E/DX2 ! ! A34 A(18,19,20) 126.2072 estimate D2E/DX2 ! ! A35 A(18,19,24) 115.9495 estimate D2E/DX2 ! ! A36 A(20,19,24) 117.8433 estimate D2E/DX2 ! ! A37 A(19,20,21) 120.3949 estimate D2E/DX2 ! ! A38 A(19,20,29) 118.8803 estimate D2E/DX2 ! ! A39 A(21,20,29) 120.7248 estimate D2E/DX2 ! ! A40 A(20,21,22) 120.8691 estimate D2E/DX2 ! ! A41 A(20,21,28) 119.2851 estimate D2E/DX2 ! ! A42 A(22,21,28) 119.8458 estimate D2E/DX2 ! ! A43 A(21,22,23) 119.587 estimate D2E/DX2 ! ! A44 A(21,22,27) 120.2502 estimate D2E/DX2 ! ! A45 A(23,22,27) 120.1628 estimate D2E/DX2 ! ! A46 A(22,23,24) 119.7592 estimate D2E/DX2 ! ! A47 A(22,23,26) 120.2957 estimate D2E/DX2 ! ! A48 A(24,23,26) 119.9451 estimate D2E/DX2 ! ! A49 A(19,24,23) 121.5465 estimate D2E/DX2 ! ! A50 A(19,24,25) 119.058 estimate D2E/DX2 ! ! A51 A(23,24,25) 119.3955 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 0.0 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(32,1,2,16) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,17,18) -180.0 estimate D2E/DX2 ! ! D6 D(2,1,17,31) 0.0 estimate D2E/DX2 ! ! D7 D(32,1,17,18) 0.0 estimate D2E/DX2 ! ! D8 D(32,1,17,31) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 180.0 estimate D2E/DX2 ! ! D11 D(16,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(16,2,3,15) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -180.0 estimate D2E/DX2 ! ! D15 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(15,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,14) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,9,8) -180.0 estimate D2E/DX2 ! ! D22 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D23 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,9,10) -180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D27 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D28 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D31 D(13,6,7,8) 180.0 estimate D2E/DX2 ! ! D32 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D35 D(12,7,8,9) -180.0 estimate D2E/DX2 ! ! D36 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D38 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D39 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D40 D(11,8,9,10) 0.0 estimate D2E/DX2 ! ! D41 D(1,17,18,19) 0.0 estimate D2E/DX2 ! ! D42 D(1,17,18,30) -180.0 estimate D2E/DX2 ! ! D43 D(31,17,18,19) -180.0 estimate D2E/DX2 ! ! D44 D(31,17,18,30) 0.0 estimate D2E/DX2 ! ! D45 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D46 D(17,18,19,24) 180.0 estimate D2E/DX2 ! ! D47 D(30,18,19,20) 180.0 estimate D2E/DX2 ! ! D48 D(30,18,19,24) 0.0 estimate D2E/DX2 ! ! D49 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D50 D(18,19,20,29) 0.0 estimate D2E/DX2 ! ! D51 D(24,19,20,21) 0.0 estimate D2E/DX2 ! ! D52 D(24,19,20,29) 180.0 estimate D2E/DX2 ! ! D53 D(18,19,24,23) 180.0 estimate D2E/DX2 ! ! D54 D(18,19,24,25) 0.0 estimate D2E/DX2 ! ! D55 D(20,19,24,23) 0.0 estimate D2E/DX2 ! ! D56 D(20,19,24,25) -180.0 estimate D2E/DX2 ! ! D57 D(19,20,21,22) 0.0 estimate D2E/DX2 ! ! D58 D(19,20,21,28) 180.0 estimate D2E/DX2 ! ! D59 D(29,20,21,22) -180.0 estimate D2E/DX2 ! ! D60 D(29,20,21,28) 0.0 estimate D2E/DX2 ! ! D61 D(20,21,22,23) 0.0 estimate D2E/DX2 ! ! D62 D(20,21,22,27) 180.0 estimate D2E/DX2 ! ! D63 D(28,21,22,23) -180.0 estimate D2E/DX2 ! ! D64 D(28,21,22,27) 0.0 estimate D2E/DX2 ! ! D65 D(21,22,23,24) 0.0 estimate D2E/DX2 ! ! D66 D(21,22,23,26) 180.0 estimate D2E/DX2 ! ! D67 D(27,22,23,24) 180.0 estimate D2E/DX2 ! ! D68 D(27,22,23,26) 0.0 estimate D2E/DX2 ! ! D69 D(22,23,24,19) 0.0 estimate D2E/DX2 ! ! D70 D(22,23,24,25) 180.0 estimate D2E/DX2 ! ! D71 D(26,23,24,19) 180.0 estimate D2E/DX2 ! ! D72 D(26,23,24,25) 0.0 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= 166 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.479740 3 6 0 0.996496 0.000000 2.398175 4 6 0 2.457172 0.000000 2.384918 5 6 0 3.277398 0.000000 1.242915 6 6 0 4.659640 0.000000 1.370954 7 6 0 5.260568 0.000000 2.626493 8 6 0 4.465458 -0.000000 3.768965 9 6 0 3.085256 -0.000000 3.646343 10 1 0 2.471430 -0.000000 4.540384 11 1 0 4.921082 -0.000000 4.751956 12 1 0 6.340690 0.000000 2.714791 13 1 0 5.274675 0.000000 0.478659 14 1 0 2.814172 0.000000 0.268789 15 1 0 0.618687 0.000000 3.418564 16 1 0 -0.994745 0.000000 1.911521 17 6 0 -1.362250 0.000000 -0.577846 18 6 0 -1.818625 -0.000000 -1.853874 19 6 0 -1.236019 -0.000000 -3.193397 20 6 0 0.135612 -0.000000 -3.502540 21 6 0 0.557512 -0.000000 -4.825033 22 6 0 -0.363673 -0.000000 -5.868542 23 6 0 -1.725927 -0.000000 -5.582704 24 6 0 -2.152017 -0.000000 -4.264204 25 1 0 -3.214775 -0.000000 -4.048243 26 1 0 -2.452947 -0.000000 -6.386015 27 1 0 -0.023167 -0.000000 -6.897383 28 1 0 1.619134 -0.000000 -5.042788 29 1 0 0.851501 -0.000000 -2.695693 30 1 0 -2.905532 0.000000 -1.904531 31 1 0 -2.148201 0.000000 0.169304 32 8 0 1.025453 0.000000 -0.678913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479740 0.000000 3 C 2.596969 1.355185 0.000000 4 C 3.424256 2.618595 1.460736 0.000000 5 C 3.505164 3.285944 2.556784 1.406038 0.000000 6 C 4.857135 4.660909 3.804446 2.424662 1.388159 7 C 5.879799 5.384108 4.270180 2.813785 2.418109 8 C 5.843407 5.018054 3.729981 2.439016 2.791489 9 C 4.776465 3.770010 2.433278 1.409142 2.411096 10 H 5.169434 3.933892 2.600863 2.155513 3.394538 11 H 6.840916 5.909691 4.576315 3.416683 3.874928 12 H 6.897422 6.459853 5.353565 3.897502 3.398554 13 H 5.296349 5.368832 4.689068 3.401786 2.138504 14 H 2.826979 3.063652 2.799684 2.146031 1.078656 15 H 3.474097 2.035144 1.088086 2.109134 3.435432 16 H 2.154862 1.084414 2.049847 3.484227 4.324147 17 C 1.479740 2.467668 3.797418 4.833834 4.984125 18 C 2.596969 3.797418 5.099493 6.020781 5.963184 19 C 3.424256 4.833834 6.020781 6.690087 6.328649 20 C 3.505164 4.984125 5.963184 6.328649 5.691236 21 C 4.857135 6.329374 7.236535 7.456011 6.649644 22 C 5.879799 7.357275 8.377868 8.722199 7.989381 23 C 5.843407 7.270278 8.432439 8.998962 8.462998 24 C 4.776465 6.133847 7.368883 8.090455 7.733493 25 H 5.169434 6.394793 7.700072 8.576511 8.375241 26 H 6.840916 8.239360 9.437195 10.051793 9.541354 27 H 6.897422 8.377155 9.351317 9.607976 8.783973 28 H 5.296349 6.720489 7.466969 7.474833 6.500762 29 H 2.826979 4.261372 5.095931 5.328300 4.625755 30 H 3.474097 4.460426 5.808536 6.867165 6.937942 31 H 2.154862 2.516348 3.854476 5.110617 5.530802 32 O 1.229828 2.389841 3.077225 3.381846 2.960521 6 7 8 9 10 6 C 0.000000 7 C 1.391938 0.000000 8 C 2.405859 1.391920 0.000000 9 C 2.766961 2.402514 1.385638 0.000000 10 H 3.851434 3.382642 2.138045 1.084478 0.000000 11 H 3.391095 2.152404 1.083451 2.143044 2.458772 12 H 2.152167 1.083725 2.151227 3.386095 4.278313 13 H 1.083725 2.147880 3.388354 3.850685 4.935159 14 H 2.149539 3.397590 3.870138 3.388414 4.285323 15 H 4.530121 4.708973 3.862696 2.477064 2.165903 16 H 5.680165 6.296040 5.767487 4.433510 4.350320 17 C 6.329374 7.357275 7.270278 6.133847 6.394793 18 C 7.236535 8.377868 8.432439 7.368883 7.700072 19 C 7.456011 8.722199 8.998962 8.090455 8.576511 20 C 6.649644 7.989381 8.462998 7.733493 8.375241 21 C 7.430862 8.811582 9.440807 8.840457 9.558981 22 C 8.811582 10.188115 10.779704 10.120678 10.788120 23 C 9.440807 10.779704 11.215478 10.407823 10.958773 24 C 8.840457 10.120678 10.407823 9.487138 9.944699 25 H 9.558981 10.788120 10.958773 9.944699 10.300361 26 H 10.524232 11.862698 12.287715 11.459489 11.984810 27 H 9.502320 10.891376 11.572326 10.992381 11.706645 28 H 7.097941 8.489871 9.260051 8.811953 9.620998 29 H 5.571314 6.911261 7.406246 6.723918 7.415185 30 H 8.243823 9.338916 9.301615 8.167113 8.393369 31 H 6.913079 7.805615 7.529810 6.283221 6.359821 32 O 4.172442 5.372328 5.622922 4.790681 5.415895 11 12 13 14 15 11 H 0.000000 12 H 2.483008 0.000000 13 H 4.287901 2.477231 0.000000 14 H 4.953570 4.291765 2.469437 0.000000 15 H 4.504280 5.765120 5.506474 3.839431 0.000000 16 H 6.562399 7.379285 6.431075 4.148062 2.207791 17 C 8.239360 8.377155 6.720489 4.261372 4.460426 18 C 9.437195 9.351317 7.466969 5.095931 5.808536 19 C 10.051793 9.607976 7.474833 5.328300 6.867165 20 C 9.541354 8.783973 6.500762 4.625755 6.937942 21 C 10.524232 9.502320 7.097941 5.571314 8.243823 22 C 11.862698 10.891376 8.489871 6.911261 9.338916 23 C 12.287715 11.572326 9.260051 7.406246 9.301615 24 C 11.459489 10.992381 8.811953 6.723918 8.167113 25 H 11.984810 11.706645 9.620998 7.415185 8.393369 26 H 13.357796 12.655145 10.336338 8.486988 10.274468 27 H 12.655145 11.527903 9.081471 7.707433 10.335895 28 H 10.336338 9.081471 6.621885 5.444353 8.520292 29 H 8.486988 7.707433 5.444353 3.555311 6.118687 30 H 10.274468 10.335895 8.520292 6.118687 6.384000 31 H 8.424694 8.862323 7.429319 4.963370 4.267711 32 O 6.683582 6.306264 4.404073 2.024267 4.117618 16 17 18 19 20 16 H 0.000000 17 C 2.516348 0.000000 18 C 3.854476 1.355185 0.000000 19 C 5.110617 2.618595 1.460736 0.000000 20 C 5.530802 3.285944 2.556784 1.406038 0.000000 21 C 6.913079 4.660909 3.804446 2.424662 1.388159 22 C 7.805615 5.384108 4.270180 2.813785 2.418109 23 C 7.529810 5.018054 3.729981 2.439016 2.791489 24 C 6.283221 3.770010 2.433278 1.409142 2.411096 25 H 6.359821 3.933892 2.600863 2.155513 3.394538 26 H 8.424694 5.909691 4.576315 3.416683 3.874928 27 H 8.862323 6.459853 5.353565 3.897502 3.398554 28 H 7.429319 5.368832 4.689068 3.401786 2.138504 29 H 4.963370 3.063652 2.799684 2.146031 1.078656 30 H 4.267711 2.035144 1.088086 2.109134 3.435432 31 H 2.089445 1.084414 2.049847 3.484227 4.324147 32 O 3.285050 2.389841 3.077225 3.381846 2.960521 21 22 23 24 25 21 C 0.000000 22 C 1.391938 0.000000 23 C 2.405859 1.391920 0.000000 24 C 2.766961 2.402514 1.385638 0.000000 25 H 3.851434 3.382642 2.138045 1.084478 0.000000 26 H 3.391095 2.152404 1.083451 2.143044 2.458772 27 H 2.152167 1.083725 2.151227 3.386095 4.278313 28 H 1.083725 2.147880 3.388354 3.850685 4.935159 29 H 2.149539 3.397590 3.870138 3.388414 4.285323 30 H 4.530121 4.708973 3.862696 2.477064 2.165903 31 H 5.680165 6.296040 5.767487 4.433510 4.350320 32 O 4.172442 5.372328 5.622922 4.790681 5.415895 26 27 28 29 30 26 H 0.000000 27 H 2.483008 0.000000 28 H 4.287901 2.477231 0.000000 29 H 4.953570 4.291765 2.469437 0.000000 30 H 4.504280 5.765120 5.506474 3.839431 0.000000 31 H 6.562399 7.379285 6.431075 4.148062 2.207791 32 O 6.683582 6.306264 4.404073 2.024267 4.117618 31 32 31 H 0.000000 32 O 3.285050 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -1.148963 2 6 0 -0.000000 1.233834 -1.965838 3 6 0 -0.000000 2.549747 -1.641954 4 6 0 -0.000000 3.345043 -0.416697 5 6 0 -0.000000 2.845618 0.897653 6 6 0 -0.000000 3.715431 1.979508 7 6 0 -0.000000 5.094058 1.787466 8 6 0 -0.000000 5.607739 0.493800 9 6 0 -0.000000 4.743569 -0.589345 10 1 0 -0.000000 5.150181 -1.594711 11 1 0 -0.000000 6.678898 0.331058 12 1 0 -0.000000 5.763952 2.639347 13 1 0 -0.000000 3.310942 2.984918 14 1 0 0.000000 1.777655 1.049162 15 1 0 -0.000000 3.192000 -2.520272 16 1 0 -0.000000 1.044723 -3.033634 17 6 0 -0.000000 -1.233834 -1.965838 18 6 0 -0.000000 -2.549747 -1.641954 19 6 0 -0.000000 -3.345043 -0.416697 20 6 0 -0.000000 -2.845618 0.897653 21 6 0 -0.000000 -3.715431 1.979508 22 6 0 -0.000000 -5.094058 1.787466 23 6 0 -0.000000 -5.607739 0.493800 24 6 0 -0.000000 -4.743569 -0.589345 25 1 0 -0.000000 -5.150181 -1.594711 26 1 0 -0.000000 -6.678898 0.331058 27 1 0 -0.000000 -5.763952 2.639347 28 1 0 -0.000000 -3.310942 2.984918 29 1 0 -0.000000 -1.777655 1.049162 30 1 0 -0.000000 -3.192000 -2.520272 31 1 0 -0.000000 -1.044723 -3.033634 32 8 0 0.000000 0.000000 0.080865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1162805 0.1596348 0.1396622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.6356412482 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.16D-06 NBF= 213 75 83 199 NBsUse= 566 1.00D-06 EigRej= 7.31D-07 NBFU= 211 75 83 197 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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) = -731.635981153 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10388 -10.26015 -10.20246 -10.20246 -10.19281 Alpha occ. eigenvalues -- -10.19281 -10.18389 -10.18389 -10.18312 -10.18312 Alpha occ. eigenvalues -- -10.18225 -10.18223 -10.18000 -10.18000 -10.17685 Alpha occ. eigenvalues -- -10.17685 -10.17172 -10.17172 -1.03614 -0.86998 Alpha occ. eigenvalues -- -0.86987 -0.81307 -0.80332 -0.76270 -0.75511 Alpha occ. eigenvalues -- -0.75436 -0.73946 -0.67974 -0.63652 -0.61520 Alpha occ. eigenvalues -- -0.61337 -0.60671 -0.56378 -0.53883 -0.52763 Alpha occ. eigenvalues -- -0.51004 -0.48741 -0.48681 -0.46495 -0.46016 Alpha occ. eigenvalues -- -0.45404 -0.44682 -0.43351 -0.42792 -0.41577 Alpha occ. eigenvalues -- -0.41208 -0.41035 -0.39142 -0.38623 -0.38568 Alpha occ. eigenvalues -- -0.38055 -0.35992 -0.35780 -0.34555 -0.34429 Alpha occ. eigenvalues -- -0.31436 -0.30886 -0.26280 -0.26260 -0.25226 Alpha occ. eigenvalues -- -0.24943 -0.23633 Alpha virt. eigenvalues -- -0.09989 -0.04893 -0.01838 -0.01831 -0.00545 Alpha virt. eigenvalues -- -0.00458 0.00367 0.00850 0.01764 0.02190 Alpha virt. eigenvalues -- 0.03474 0.03529 0.03829 0.04730 0.04857 Alpha virt. eigenvalues -- 0.05067 0.05322 0.05898 0.06106 0.06379 Alpha virt. eigenvalues -- 0.07660 0.07680 0.08065 0.08156 0.08502 Alpha virt. eigenvalues -- 0.09151 0.09887 0.10109 0.10435 0.11096 Alpha virt. eigenvalues -- 0.11482 0.12122 0.12490 0.12744 0.12956 Alpha virt. eigenvalues -- 0.13150 0.13919 0.14144 0.14176 0.15013 Alpha virt. eigenvalues -- 0.15412 0.15560 0.15680 0.16051 0.16256 Alpha virt. eigenvalues -- 0.16544 0.17189 0.17253 0.17696 0.18013 Alpha virt. eigenvalues -- 0.18296 0.18743 0.18977 0.19810 0.20041 Alpha virt. eigenvalues -- 0.20175 0.20243 0.20528 0.20595 0.20653 Alpha virt. eigenvalues -- 0.20843 0.22008 0.22022 0.22479 0.22720 Alpha virt. eigenvalues -- 0.22807 0.23211 0.23652 0.24184 0.24348 Alpha virt. eigenvalues -- 0.24818 0.24938 0.24971 0.25348 0.26431 Alpha virt. eigenvalues -- 0.26957 0.27215 0.27359 0.27800 0.27878 Alpha virt. eigenvalues -- 0.28125 0.29953 0.30313 0.30314 0.30846 Alpha virt. eigenvalues -- 0.31455 0.31947 0.32185 0.32573 0.33050 Alpha virt. eigenvalues -- 0.33679 0.34041 0.34944 0.35031 0.35566 Alpha virt. eigenvalues -- 0.36283 0.37404 0.37653 0.38630 0.41213 Alpha virt. eigenvalues -- 0.41216 0.42350 0.43421 0.45113 0.46513 Alpha virt. eigenvalues -- 0.46751 0.47032 0.47135 0.47404 0.48854 Alpha virt. eigenvalues -- 0.49662 0.49698 0.50541 0.51138 0.51428 Alpha virt. eigenvalues -- 0.51668 0.51996 0.52320 0.52947 0.53174 Alpha virt. eigenvalues -- 0.53381 0.53523 0.53586 0.53961 0.54674 Alpha virt. eigenvalues -- 0.55222 0.55456 0.55962 0.56644 0.56724 Alpha virt. eigenvalues -- 0.57222 0.57735 0.58999 0.59291 0.59448 Alpha virt. eigenvalues -- 0.59957 0.60431 0.60562 0.62032 0.62456 Alpha virt. eigenvalues -- 0.63110 0.63426 0.63927 0.64123 0.64139 Alpha virt. eigenvalues -- 0.64161 0.64416 0.64889 0.65564 0.68537 Alpha virt. eigenvalues -- 0.68802 0.68974 0.69079 0.69299 0.69732 Alpha virt. eigenvalues -- 0.70259 0.70524 0.71507 0.72383 0.72441 Alpha virt. eigenvalues -- 0.73407 0.73578 0.75241 0.76071 0.76180 Alpha virt. eigenvalues -- 0.76477 0.76824 0.77361 0.77573 0.78236 Alpha virt. eigenvalues -- 0.78463 0.79218 0.79405 0.79830 0.80838 Alpha virt. eigenvalues -- 0.81085 0.81564 0.82598 0.82975 0.83241 Alpha virt. eigenvalues -- 0.83666 0.83846 0.84135 0.84783 0.85049 Alpha virt. eigenvalues -- 0.85239 0.86632 0.86925 0.87342 0.88222 Alpha virt. eigenvalues -- 0.89437 0.89844 0.89937 0.91313 0.92116 Alpha virt. eigenvalues -- 0.94241 0.94987 0.96411 0.96922 1.00479 Alpha virt. eigenvalues -- 1.00482 1.02611 1.02697 1.04705 1.06392 Alpha virt. eigenvalues -- 1.06856 1.06892 1.08038 1.08827 1.08923 Alpha virt. eigenvalues -- 1.11233 1.11993 1.12659 1.14829 1.14928 Alpha virt. eigenvalues -- 1.15349 1.15742 1.16002 1.16264 1.18889 Alpha virt. eigenvalues -- 1.19034 1.19959 1.21012 1.21185 1.23491 Alpha virt. eigenvalues -- 1.23637 1.23928 1.24165 1.25021 1.25087 Alpha virt. eigenvalues -- 1.25454 1.26759 1.27345 1.28657 1.29597 Alpha virt. eigenvalues -- 1.32539 1.32789 1.32803 1.33578 1.33663 Alpha virt. eigenvalues -- 1.34977 1.35199 1.35933 1.36707 1.37001 Alpha virt. eigenvalues -- 1.39816 1.41314 1.45065 1.45287 1.46042 Alpha virt. eigenvalues -- 1.46781 1.47851 1.48042 1.50760 1.51728 Alpha virt. eigenvalues -- 1.53007 1.54631 1.54994 1.55904 1.58034 Alpha virt. eigenvalues -- 1.59033 1.59840 1.59915 1.60027 1.61521 Alpha virt. eigenvalues -- 1.62931 1.63324 1.66692 1.67453 1.67486 Alpha virt. eigenvalues -- 1.68785 1.69968 1.70140 1.70881 1.72117 Alpha virt. eigenvalues -- 1.73562 1.76319 1.78026 1.78717 1.80378 Alpha virt. eigenvalues -- 1.80883 1.82036 1.82065 1.86864 1.88193 Alpha virt. eigenvalues -- 1.88842 1.90672 1.95076 1.95495 1.95583 Alpha virt. eigenvalues -- 1.99016 1.99916 2.00746 2.02538 2.08743 Alpha virt. eigenvalues -- 2.09982 2.10276 2.16932 2.19447 2.19752 Alpha virt. eigenvalues -- 2.22049 2.22667 2.23545 2.26610 2.26899 Alpha virt. eigenvalues -- 2.33590 2.34052 2.35762 2.36629 2.38890 Alpha virt. eigenvalues -- 2.39570 2.47963 2.58383 2.59374 2.59495 Alpha virt. eigenvalues -- 2.62778 2.63563 2.63664 2.63884 2.66034 Alpha virt. eigenvalues -- 2.66901 2.67701 2.68297 2.68940 2.71039 Alpha virt. eigenvalues -- 2.71120 2.71275 2.73366 2.73643 2.73928 Alpha virt. eigenvalues -- 2.75379 2.75434 2.76479 2.76931 2.79658 Alpha virt. eigenvalues -- 2.81431 2.81692 2.83030 2.83711 2.83769 Alpha virt. eigenvalues -- 2.83976 2.84037 2.84851 2.85222 2.87761 Alpha virt. eigenvalues -- 2.91831 2.91977 2.92304 2.92862 2.95758 Alpha virt. eigenvalues -- 2.95970 2.98039 2.98082 2.98526 2.99221 Alpha virt. eigenvalues -- 3.05469 3.05884 3.08186 3.08598 3.10140 Alpha virt. eigenvalues -- 3.11206 3.11542 3.12390 3.12913 3.13189 Alpha virt. eigenvalues -- 3.14282 3.15951 3.17570 3.19384 3.20946 Alpha virt. eigenvalues -- 3.21165 3.22867 3.24256 3.25665 3.27655 Alpha virt. eigenvalues -- 3.28178 3.29117 3.29458 3.29701 3.30067 Alpha virt. eigenvalues -- 3.30876 3.31607 3.32303 3.32768 3.33372 Alpha virt. eigenvalues -- 3.34290 3.34518 3.36704 3.36712 3.38134 Alpha virt. eigenvalues -- 3.39322 3.42155 3.42679 3.43464 3.45904 Alpha virt. eigenvalues -- 3.46903 3.47642 3.48960 3.49411 3.50329 Alpha virt. eigenvalues -- 3.51959 3.52205 3.54080 3.54660 3.55800 Alpha virt. eigenvalues -- 3.56146 3.56888 3.56939 3.57419 3.59000 Alpha virt. eigenvalues -- 3.59390 3.59393 3.59633 3.59928 3.61024 Alpha virt. eigenvalues -- 3.62943 3.63171 3.63940 3.64461 3.65855 Alpha virt. eigenvalues -- 3.66513 3.68057 3.69734 3.70079 3.71229 Alpha virt. eigenvalues -- 3.72118 3.73465 3.74708 3.75458 3.75658 Alpha virt. eigenvalues -- 3.76315 3.76467 3.77598 3.77855 3.78260 Alpha virt. eigenvalues -- 3.79664 3.80911 3.83119 3.85543 3.86504 Alpha virt. eigenvalues -- 3.87522 3.87561 3.89544 3.90989 3.93678 Alpha virt. eigenvalues -- 3.93761 3.94890 3.95126 3.97065 3.97249 Alpha virt. eigenvalues -- 3.98356 3.98447 4.00807 4.04045 4.10163 Alpha virt. eigenvalues -- 4.10887 4.13541 4.15051 4.15208 4.17568 Alpha virt. eigenvalues -- 4.25318 4.26081 4.29843 4.53903 4.54204 Alpha virt. eigenvalues -- 4.57895 4.58101 4.59457 4.65716 4.67018 Alpha virt. eigenvalues -- 4.74522 4.81859 4.82082 4.83960 5.02466 Alpha virt. eigenvalues -- 5.07885 5.15425 5.29457 5.29514 5.47181 Alpha virt. eigenvalues -- 6.10876 6.82003 6.97183 7.06418 7.29610 Alpha virt. eigenvalues -- 7.32950 23.68339 23.69512 23.83249 23.92262 Alpha virt. eigenvalues -- 23.99727 24.00661 24.04034 24.05636 24.06180 Alpha virt. eigenvalues -- 24.09110 24.09695 24.13998 24.14010 24.16528 Alpha virt. eigenvalues -- 24.18356 24.24534 24.26913 50.06200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.307573 -0.100035 -0.316012 -0.297033 0.261602 -0.179390 2 C -0.100035 6.974825 1.233280 -0.212359 -0.058532 0.211483 3 C -0.316012 1.233280 6.139382 -0.445392 -0.144024 0.380060 4 C -0.297033 -0.212359 -0.445392 7.038651 -0.171689 0.374656 5 C 0.261602 -0.058532 -0.144024 -0.171689 7.194122 -1.474607 6 C -0.179390 0.211483 0.380060 0.374656 -1.474607 7.325768 7 C 0.032430 -0.031964 -0.064759 -0.621596 0.563376 -0.185243 8 C -0.009227 0.004102 -0.219590 0.291542 -0.316933 0.268788 9 C 0.083599 -0.204349 -0.155091 -0.471453 0.402283 -0.912768 10 H -0.001715 0.002697 0.020938 -0.092140 -0.009692 0.003358 11 H -0.000088 -0.000337 0.000667 0.019247 -0.005556 0.017177 12 H 0.000076 0.000284 0.000790 0.004273 0.006811 -0.047370 13 H 0.001118 0.000354 0.000843 0.035757 -0.096768 0.464977 14 H -0.001481 -0.000186 -0.017911 -0.022974 0.448971 -0.089626 15 H 0.003942 -0.019376 0.411760 -0.102191 -0.015432 -0.004426 16 H -0.049371 0.283418 -0.080960 0.002562 -0.012673 -0.001056 17 C -0.100035 -1.255359 -0.247010 -0.315731 -0.048685 0.037082 18 C -0.316012 -0.247010 -0.009549 -0.040413 -0.006069 -0.001841 19 C -0.297033 -0.315731 -0.040413 -0.158332 0.046815 0.032233 20 C 0.261602 -0.048685 -0.006069 0.046815 -0.022462 -0.007852 21 C -0.179390 0.037082 -0.001841 0.032233 -0.007852 -0.013738 22 C 0.032430 -0.005325 0.000099 0.000471 -0.000590 -0.000800 23 C -0.009227 0.009716 -0.000400 -0.000831 0.001061 0.000726 24 C 0.083599 -0.041716 -0.005730 -0.009665 0.002822 -0.001808 25 H -0.001715 0.000004 0.000006 0.000009 -0.000009 -0.000001 26 H -0.000088 -0.000003 0.000001 -0.000000 0.000000 0.000000 27 H 0.000076 0.000036 0.000000 0.000001 -0.000000 -0.000000 28 H 0.001118 0.000477 0.000005 -0.000016 0.000003 0.000031 29 H -0.001481 -0.006271 0.001709 -0.000332 -0.003406 0.001657 30 H 0.003942 -0.012192 -0.000549 -0.000096 -0.000090 -0.000006 31 H -0.049371 0.135549 0.008155 0.003027 0.001665 0.000036 32 O 0.234488 0.067733 -0.043489 -0.070098 -0.085064 0.057012 7 8 9 10 11 12 1 C 0.032430 -0.009227 0.083599 -0.001715 -0.000088 0.000076 2 C -0.031964 0.004102 -0.204349 0.002697 -0.000337 0.000284 3 C -0.064759 -0.219590 -0.155091 0.020938 0.000667 0.000790 4 C -0.621596 0.291542 -0.471453 -0.092140 0.019247 0.004273 5 C 0.563376 -0.316933 0.402283 -0.009692 -0.005556 0.006811 6 C -0.185243 0.268788 -0.912768 0.003358 0.017177 -0.047370 7 C 5.330516 0.322105 0.419146 0.016273 -0.064035 0.422976 8 C 0.322105 5.411479 0.039872 -0.040320 0.394395 -0.067262 9 C 0.419146 0.039872 6.643238 0.425648 -0.023649 0.014928 10 H 0.016273 -0.040320 0.425648 0.588576 -0.006555 -0.000411 11 H -0.064035 0.394395 -0.023649 -0.006555 0.589857 -0.005573 12 H 0.422976 -0.067262 0.014928 -0.000411 -0.005573 0.588868 13 H -0.086385 0.027825 -0.010344 0.000099 -0.000431 -0.005640 14 H 0.020024 -0.006316 0.000580 -0.000438 0.000107 -0.000350 15 H 0.000399 0.023157 0.026891 0.008470 -0.000093 -0.000005 16 H -0.000067 0.001945 0.012616 -0.000112 -0.000001 0.000000 17 C -0.005325 0.009716 -0.041716 0.000004 -0.000003 0.000036 18 C 0.000099 -0.000400 -0.005730 0.000006 0.000001 0.000000 19 C 0.000471 -0.000831 -0.009665 0.000009 -0.000000 0.000001 20 C -0.000590 0.001061 0.002822 -0.000009 0.000000 -0.000000 21 C -0.000800 0.000726 -0.001808 -0.000001 0.000000 -0.000000 22 C 0.000035 -0.000042 0.000363 0.000000 -0.000000 0.000000 23 C -0.000042 0.000035 -0.000375 -0.000000 -0.000000 -0.000000 24 C 0.000363 -0.000375 0.001837 -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H 0.000002 0.000001 -0.000005 0.000000 -0.000000 0.000000 29 H -0.000452 0.000112 -0.000205 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 31 H -0.000010 -0.000105 -0.001463 -0.000000 0.000000 -0.000000 32 O -0.008303 0.008464 -0.020575 0.000085 -0.000003 0.000018 13 14 15 16 17 18 1 C 0.001118 -0.001481 0.003942 -0.049371 -0.100035 -0.316012 2 C 0.000354 -0.000186 -0.019376 0.283418 -1.255359 -0.247010 3 C 0.000843 -0.017911 0.411760 -0.080960 -0.247010 -0.009549 4 C 0.035757 -0.022974 -0.102191 0.002562 -0.315731 -0.040413 5 C -0.096768 0.448971 -0.015432 -0.012673 -0.048685 -0.006069 6 C 0.464977 -0.089626 -0.004426 -0.001056 0.037082 -0.001841 7 C -0.086385 0.020024 0.000399 -0.000067 -0.005325 0.000099 8 C 0.027825 -0.006316 0.023157 0.001945 0.009716 -0.000400 9 C -0.010344 0.000580 0.026891 0.012616 -0.041716 -0.005730 10 H 0.000099 -0.000438 0.008470 -0.000112 0.000004 0.000006 11 H -0.000431 0.000107 -0.000093 -0.000001 -0.000003 0.000001 12 H -0.005640 -0.000350 -0.000005 0.000000 0.000036 0.000000 13 H 0.585490 -0.004256 0.000032 -0.000001 0.000477 0.000005 14 H -0.004256 0.517272 -0.000056 -0.000338 -0.006271 0.001709 15 H 0.000032 -0.000056 0.614888 -0.019284 -0.012192 -0.000549 16 H -0.000001 -0.000338 -0.019284 0.627525 0.135549 0.008155 17 C 0.000477 -0.006271 -0.012192 0.135549 6.974825 1.233280 18 C 0.000005 0.001709 -0.000549 0.008155 1.233280 6.139382 19 C -0.000016 -0.000332 -0.000096 0.003027 -0.212359 -0.445392 20 C 0.000003 -0.003406 -0.000090 0.001665 -0.058532 -0.144024 21 C 0.000031 0.001657 -0.000006 0.000036 0.211483 0.380060 22 C 0.000002 -0.000452 0.000000 -0.000010 -0.031964 -0.064759 23 C 0.000001 0.000112 0.000000 -0.000105 0.004102 -0.219590 24 C -0.000005 -0.000205 0.000004 -0.001463 -0.204349 -0.155091 25 H 0.000000 0.000000 0.000000 -0.000000 0.002697 0.020938 26 H -0.000000 0.000000 0.000000 0.000000 -0.000337 0.000667 27 H 0.000000 0.000000 0.000000 -0.000000 0.000284 0.000790 28 H -0.000000 -0.000006 -0.000000 -0.000000 0.000354 0.000843 29 H -0.000006 0.000443 -0.000000 0.000063 -0.000186 -0.017911 30 H -0.000000 -0.000000 -0.000002 -0.000026 -0.019376 0.411760 31 H -0.000000 0.000063 -0.000026 -0.002177 0.283418 -0.080960 32 O -0.000155 -0.004523 -0.001570 0.009049 0.067733 -0.043489 19 20 21 22 23 24 1 C -0.297033 0.261602 -0.179390 0.032430 -0.009227 0.083599 2 C -0.315731 -0.048685 0.037082 -0.005325 0.009716 -0.041716 3 C -0.040413 -0.006069 -0.001841 0.000099 -0.000400 -0.005730 4 C -0.158332 0.046815 0.032233 0.000471 -0.000831 -0.009665 5 C 0.046815 -0.022462 -0.007852 -0.000590 0.001061 0.002822 6 C 0.032233 -0.007852 -0.013738 -0.000800 0.000726 -0.001808 7 C 0.000471 -0.000590 -0.000800 0.000035 -0.000042 0.000363 8 C -0.000831 0.001061 0.000726 -0.000042 0.000035 -0.000375 9 C -0.009665 0.002822 -0.001808 0.000363 -0.000375 0.001837 10 H 0.000009 -0.000009 -0.000001 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000016 0.000003 0.000031 0.000002 0.000001 -0.000005 14 H -0.000332 -0.003406 0.001657 -0.000452 0.000112 -0.000205 15 H -0.000096 -0.000090 -0.000006 0.000000 0.000000 0.000004 16 H 0.003027 0.001665 0.000036 -0.000010 -0.000105 -0.001463 17 C -0.212359 -0.058532 0.211483 -0.031964 0.004102 -0.204349 18 C -0.445392 -0.144024 0.380060 -0.064759 -0.219590 -0.155091 19 C 7.038651 -0.171689 0.374656 -0.621596 0.291542 -0.471453 20 C -0.171689 7.194122 -1.474607 0.563376 -0.316933 0.402283 21 C 0.374656 -1.474607 7.325768 -0.185243 0.268788 -0.912768 22 C -0.621596 0.563376 -0.185243 5.330516 0.322105 0.419146 23 C 0.291542 -0.316933 0.268788 0.322105 5.411479 0.039872 24 C -0.471453 0.402283 -0.912768 0.419146 0.039872 6.643238 25 H -0.092140 -0.009692 0.003358 0.016273 -0.040320 0.425648 26 H 0.019247 -0.005556 0.017177 -0.064035 0.394395 -0.023649 27 H 0.004273 0.006811 -0.047370 0.422976 -0.067262 0.014928 28 H 0.035757 -0.096768 0.464977 -0.086385 0.027825 -0.010344 29 H -0.022974 0.448971 -0.089626 0.020024 -0.006316 0.000580 30 H -0.102191 -0.015432 -0.004426 0.000399 0.023157 0.026891 31 H 0.002562 -0.012673 -0.001056 -0.000067 0.001945 0.012616 32 O -0.070098 -0.085064 0.057012 -0.008303 0.008464 -0.020575 25 26 27 28 29 30 1 C -0.001715 -0.000088 0.000076 0.001118 -0.001481 0.003942 2 C 0.000004 -0.000003 0.000036 0.000477 -0.006271 -0.012192 3 C 0.000006 0.000001 0.000000 0.000005 0.001709 -0.000549 4 C 0.000009 -0.000000 0.000001 -0.000016 -0.000332 -0.000096 5 C -0.000009 0.000000 -0.000000 0.000003 -0.003406 -0.000090 6 C -0.000001 0.000000 -0.000000 0.000031 0.001657 -0.000006 7 C 0.000000 -0.000000 0.000000 0.000002 -0.000452 0.000000 8 C -0.000000 -0.000000 -0.000000 0.000001 0.000112 0.000000 9 C -0.000000 0.000000 0.000000 -0.000005 -0.000205 0.000004 10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 -0.000006 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000006 0.000443 -0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 0.000000 -0.000000 -0.000000 0.000063 -0.000026 17 C 0.002697 -0.000337 0.000284 0.000354 -0.000186 -0.019376 18 C 0.020938 0.000667 0.000790 0.000843 -0.017911 0.411760 19 C -0.092140 0.019247 0.004273 0.035757 -0.022974 -0.102191 20 C -0.009692 -0.005556 0.006811 -0.096768 0.448971 -0.015432 21 C 0.003358 0.017177 -0.047370 0.464977 -0.089626 -0.004426 22 C 0.016273 -0.064035 0.422976 -0.086385 0.020024 0.000399 23 C -0.040320 0.394395 -0.067262 0.027825 -0.006316 0.023157 24 C 0.425648 -0.023649 0.014928 -0.010344 0.000580 0.026891 25 H 0.588576 -0.006555 -0.000411 0.000099 -0.000438 0.008470 26 H -0.006555 0.589857 -0.005573 -0.000431 0.000107 -0.000093 27 H -0.000411 -0.005573 0.588868 -0.005640 -0.000350 -0.000005 28 H 0.000099 -0.000431 -0.005640 0.585490 -0.004256 0.000032 29 H -0.000438 0.000107 -0.000350 -0.004256 0.517272 -0.000056 30 H 0.008470 -0.000093 -0.000005 0.000032 -0.000056 0.614888 31 H -0.000112 -0.000001 0.000000 -0.000001 -0.000338 -0.019284 32 O 0.000085 -0.000003 0.000018 -0.000155 -0.004523 -0.001570 31 32 1 C -0.049371 0.234488 2 C 0.135549 0.067733 3 C 0.008155 -0.043489 4 C 0.003027 -0.070098 5 C 0.001665 -0.085064 6 C 0.000036 0.057012 7 C -0.000010 -0.008303 8 C -0.000105 0.008464 9 C -0.001463 -0.020575 10 H -0.000000 0.000085 11 H 0.000000 -0.000003 12 H -0.000000 0.000018 13 H -0.000000 -0.000155 14 H 0.000063 -0.004523 15 H -0.000026 -0.001570 16 H -0.002177 0.009049 17 C 0.283418 0.067733 18 C -0.080960 -0.043489 19 C 0.002562 -0.070098 20 C -0.012673 -0.085064 21 C -0.001056 0.057012 22 C -0.000067 -0.008303 23 C 0.001945 0.008464 24 C 0.012616 -0.020575 25 H -0.000112 0.000085 26 H -0.000001 -0.000003 27 H 0.000000 0.000018 28 H -0.000001 -0.000155 29 H -0.000338 -0.004523 30 H -0.019284 -0.001570 31 H 0.627525 0.009049 32 O 0.009049 8.433832 Mulliken charges: 1 1 C 0.601109 2 C -0.401612 3 C -0.398904 4 C 1.183096 5 C -0.449398 6 C -0.254514 7 C -0.058643 8 C -0.143922 9 C -0.214631 10 H 0.085232 11 H 0.084875 12 H 0.087550 13 H 0.086993 14 H 0.168187 15 H 0.085849 16 H 0.082033 17 C -0.401612 18 C -0.398904 19 C 1.183096 20 C -0.449398 21 C -0.254514 22 C -0.058643 23 C -0.143922 24 C -0.214631 25 H 0.085232 26 H 0.084875 27 H 0.087550 28 H 0.086993 29 H 0.168187 30 H 0.085849 31 H 0.082033 32 O -0.485484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.601109 2 C -0.319580 3 C -0.313055 4 C 1.183096 5 C -0.281211 6 C -0.167522 7 C 0.028906 8 C -0.059048 9 C -0.129400 17 C -0.319580 18 C -0.313055 19 C 1.183096 20 C -0.281211 21 C -0.167522 22 C 0.028906 23 C -0.059048 24 C -0.129400 32 O -0.485484 Electronic spatial extent (au): = 7260.3340 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.1527 Tot= 1.1527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.0235 YY= -83.5288 ZZ= -91.4045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7045 YY= 12.7901 ZZ= 4.9144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 3.9029 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4338 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.4815 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.6600 YYYY= -7737.6304 ZZZZ= -1287.1640 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1656.4745 XXZZ= -287.0428 YYZZ= -1505.0410 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.093635641248D+03 E-N=-3.887790033943D+03 KE= 7.285234804825D+02 Symmetry A1 KE= 4.016635367765D+02 Symmetry A2 KE= 8.566783039121D+00 Symmetry B1 KE= 1.225123018796D+01 Symmetry B2 KE= 3.060419304790D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011109 -0.000000000 -0.000007355 2 6 -0.000001797 0.000000000 -0.000000526 3 6 -0.000000494 0.000000000 0.000004661 4 6 0.000000786 -0.000000000 -0.000000215 5 6 -0.000004325 0.000000000 0.000001337 6 6 -0.000000826 -0.000000000 -0.000001931 7 6 -0.000000059 0.000000000 0.000002592 8 6 0.000002316 -0.000000000 -0.000001484 9 6 0.000000254 -0.000000000 -0.000001151 10 1 -0.000000099 0.000000000 -0.000000012 11 1 -0.000000845 0.000000000 0.000000229 12 1 -0.000000082 -0.000000000 -0.000000400 13 1 -0.000000253 0.000000000 0.000000300 14 1 0.000002965 -0.000000000 -0.000000554 15 1 -0.000000356 -0.000000000 -0.000000955 16 1 0.000000502 -0.000000000 0.000000144 17 6 -0.000000217 0.000000000 0.000001860 18 6 -0.000004484 0.000000000 -0.000001365 19 6 0.000000505 -0.000000000 -0.000000639 20 6 -0.000002919 0.000000000 0.000003459 21 6 0.000001455 0.000000000 0.000001514 22 6 -0.000002409 0.000000000 -0.000000958 23 6 0.000002271 -0.000000000 -0.000001552 24 6 0.000001159 -0.000000000 0.000000215 25 1 -0.000000028 0.000000000 0.000000096 26 1 -0.000000541 0.000000000 0.000000688 27 1 0.000000336 0.000000000 0.000000231 28 1 -0.000000375 0.000000000 0.000000116 29 1 0.000001668 -0.000000000 -0.000002513 30 1 0.000000741 0.000000000 0.000000701 31 1 0.000000063 -0.000000000 -0.000000518 32 8 -0.000006021 0.000000000 0.000003986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011109 RMS 0.000002005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007221 RMS 0.000001142 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01034 0.01034 0.01034 0.01285 0.01285 Eigenvalues --- 0.01779 0.01779 0.01860 0.01860 0.01991 Eigenvalues --- 0.01991 0.02020 0.02020 0.02111 0.02111 Eigenvalues --- 0.02135 0.02135 0.02190 0.02190 0.02196 Eigenvalues --- 0.02196 0.02216 0.02216 0.02223 0.02223 Eigenvalues --- 0.02242 0.02242 0.02682 0.02682 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 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23463 0.23463 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.34599 0.34599 0.35035 Eigenvalues --- 0.35035 0.35459 0.35459 0.35466 0.35466 Eigenvalues --- 0.35548 0.35548 0.35548 0.35548 0.35581 Eigenvalues --- 0.35581 0.36157 0.36157 0.36872 0.36872 Eigenvalues --- 0.41382 0.41382 0.42153 0.42153 0.45368 Eigenvalues --- 0.45368 0.46018 0.46018 0.47183 0.47183 Eigenvalues --- 0.47893 0.47893 0.53933 0.53933 0.91158 RFO step: Lambda= 0.00000000D+00 EMin= 1.03394943D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.20D-08 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79630 0.00000 0.00000 0.00001 0.00001 2.79631 R2 2.79630 0.00000 0.00000 0.00001 0.00001 2.79631 R3 2.32404 -0.00001 0.00000 -0.00001 -0.00001 2.32403 R4 2.56093 0.00000 0.00000 0.00000 0.00000 2.56093 R5 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R6 2.76039 -0.00000 0.00000 -0.00000 -0.00000 2.76039 R7 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R8 2.65703 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R9 2.66289 -0.00000 0.00000 -0.00000 -0.00000 2.66289 R10 2.62324 -0.00000 0.00000 -0.00000 -0.00000 2.62324 R11 2.03836 -0.00000 0.00000 -0.00000 -0.00000 2.03836 R12 2.63038 0.00000 0.00000 0.00000 0.00000 2.63038 R13 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R14 2.63035 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R15 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R16 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R17 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R18 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R19 2.56093 0.00000 0.00000 0.00000 0.00000 2.56093 R20 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R21 2.76039 -0.00000 0.00000 -0.00000 -0.00000 2.76039 R22 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R23 2.65703 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R24 2.66289 -0.00000 0.00000 -0.00000 -0.00000 2.66289 R25 2.62324 -0.00000 0.00000 -0.00000 -0.00000 2.62324 R26 2.03836 -0.00000 0.00000 -0.00000 -0.00000 2.03836 R27 2.63038 0.00000 0.00000 0.00000 0.00000 2.63038 R28 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R29 2.63035 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R30 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R31 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R32 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R33 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 A1 1.97198 -0.00001 0.00000 -0.00002 -0.00002 1.97196 A2 2.15560 0.00000 0.00000 0.00001 0.00001 2.15561 A3 2.15560 0.00000 0.00000 0.00001 0.00001 2.15561 A4 2.31545 0.00000 0.00000 0.00000 0.00000 2.31546 A5 1.98032 -0.00000 0.00000 -0.00000 -0.00000 1.98032 A6 1.98741 -0.00000 0.00000 -0.00000 -0.00000 1.98741 A7 2.38786 -0.00000 0.00000 -0.00002 -0.00002 2.38784 A8 1.96085 0.00000 0.00000 0.00000 0.00000 1.96085 A9 1.93448 0.00000 0.00000 0.00001 0.00001 1.93449 A10 2.20273 -0.00000 0.00000 -0.00000 -0.00000 2.20273 A11 2.02370 0.00000 0.00000 0.00001 0.00001 2.02371 A12 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 A13 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A14 2.07485 0.00000 0.00000 0.00002 0.00002 2.07487 A15 2.10705 -0.00000 0.00000 -0.00002 -0.00002 2.10703 A16 2.10956 0.00000 0.00000 0.00000 0.00000 2.10957 A17 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A18 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A19 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A20 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A21 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A22 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A23 2.09956 0.00000 0.00000 0.00001 0.00001 2.09956 A24 2.09344 -0.00000 0.00000 -0.00001 -0.00001 2.09343 A25 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A26 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A27 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A28 2.31545 0.00000 0.00000 0.00000 0.00000 2.31546 A29 1.98032 -0.00000 0.00000 -0.00000 -0.00000 1.98032 A30 1.98741 -0.00000 0.00000 -0.00000 -0.00000 1.98741 A31 2.38786 -0.00000 0.00000 -0.00002 -0.00002 2.38784 A32 1.96085 0.00000 0.00000 0.00000 0.00000 1.96085 A33 1.93448 0.00000 0.00000 0.00001 0.00001 1.93449 A34 2.20273 -0.00000 0.00000 -0.00000 -0.00000 2.20273 A35 2.02370 0.00000 0.00000 0.00001 0.00001 2.02371 A36 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 A37 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A38 2.07485 0.00000 0.00000 0.00002 0.00002 2.07487 A39 2.10705 -0.00000 0.00000 -0.00002 -0.00002 2.10703 A40 2.10956 0.00000 0.00000 0.00000 0.00000 2.10957 A41 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A42 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A43 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A44 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A45 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A46 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A47 2.09956 0.00000 0.00000 0.00001 0.00001 2.09956 A48 2.09344 -0.00000 0.00000 -0.00001 -0.00001 2.09343 A49 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A50 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A51 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D45 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D51 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D54 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D57 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D58 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D61 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D64 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D65 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D66 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D69 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D71 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D72 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-3.705012D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4797 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4797 -DE/DX = 0.0 ! ! R3 R(1,32) 1.2298 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3552 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4607 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0881 -DE/DX = 0.0 ! ! R8 R(4,5) 1.406 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4091 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3882 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0787 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3919 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3919 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0837 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3856 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0835 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.3552 -DE/DX = 0.0 ! ! R20 R(17,31) 1.0844 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4607 -DE/DX = 0.0 ! ! R22 R(18,30) 1.0881 -DE/DX = 0.0 ! ! R23 R(19,20) 1.406 -DE/DX = 0.0 ! ! R24 R(19,24) 1.4091 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3882 -DE/DX = 0.0 ! ! R26 R(20,29) 1.0787 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3919 -DE/DX = 0.0 ! ! R28 R(21,28) 1.0837 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3919 -DE/DX = 0.0 ! ! R30 R(22,27) 1.0837 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3856 -DE/DX = 0.0 ! ! R32 R(23,26) 1.0835 -DE/DX = 0.0 ! ! R33 R(24,25) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.9859 -DE/DX = 0.0 ! ! A2 A(2,1,32) 123.507 -DE/DX = 0.0 ! ! A3 A(17,1,32) 123.507 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.6657 -DE/DX = 0.0 ! ! A5 A(1,2,16) 113.4639 -DE/DX = 0.0 ! ! A6 A(3,2,16) 113.8705 -DE/DX = 0.0 ! ! A7 A(2,3,4) 136.8143 -DE/DX = 0.0 ! ! A8 A(2,3,15) 112.3481 -DE/DX = 0.0 ! ! A9 A(4,3,15) 110.8375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 126.2072 -DE/DX = 0.0 ! ! A11 A(3,4,9) 115.9495 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.8433 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3949 -DE/DX = 0.0 ! ! A14 A(4,5,14) 118.8803 -DE/DX = 0.0 ! ! A15 A(6,5,14) 120.7248 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.8691 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.2851 -DE/DX = 0.0 ! ! A18 A(7,6,13) 119.8458 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.587 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.2502 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.1628 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.7592 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.2957 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.9451 -DE/DX = 0.0 ! ! A25 A(4,9,8) 121.5465 -DE/DX = 0.0 ! ! A26 A(4,9,10) 119.058 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.3955 -DE/DX = 0.0 ! ! A28 A(1,17,18) 132.6657 -DE/DX = 0.0 ! ! A29 A(1,17,31) 113.4639 -DE/DX = 0.0 ! ! A30 A(18,17,31) 113.8705 -DE/DX = 0.0 ! ! A31 A(17,18,19) 136.8143 -DE/DX = 0.0 ! ! A32 A(17,18,30) 112.3481 -DE/DX = 0.0 ! ! A33 A(19,18,30) 110.8375 -DE/DX = 0.0 ! ! A34 A(18,19,20) 126.2072 -DE/DX = 0.0 ! ! A35 A(18,19,24) 115.9495 -DE/DX = 0.0 ! ! A36 A(20,19,24) 117.8433 -DE/DX = 0.0 ! ! A37 A(19,20,21) 120.3949 -DE/DX = 0.0 ! ! A38 A(19,20,29) 118.8803 -DE/DX = 0.0 ! ! A39 A(21,20,29) 120.7248 -DE/DX = 0.0 ! ! A40 A(20,21,22) 120.8691 -DE/DX = 0.0 ! ! A41 A(20,21,28) 119.2851 -DE/DX = 0.0 ! ! A42 A(22,21,28) 119.8458 -DE/DX = 0.0 ! ! A43 A(21,22,23) 119.587 -DE/DX = 0.0 ! ! A44 A(21,22,27) 120.2502 -DE/DX = 0.0 ! ! A45 A(23,22,27) 120.1628 -DE/DX = 0.0 ! ! A46 A(22,23,24) 119.7592 -DE/DX = 0.0 ! ! A47 A(22,23,26) 120.2957 -DE/DX = 0.0 ! ! A48 A(24,23,26) 119.9451 -DE/DX = 0.0 ! ! A49 A(19,24,23) 121.5465 -DE/DX = 0.0 ! ! A50 A(19,24,25) 119.058 -DE/DX = 0.0 ! ! A51 A(23,24,25) 119.3955 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,17,18) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,17,31) 0.0 -DE/DX = 0.0 ! ! D7 D(32,1,17,18) 0.0 -DE/DX = 0.0 ! ! D8 D(32,1,17,31) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) -180.0 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D41 D(1,17,18,19) 0.0 -DE/DX = 0.0 ! ! D42 D(1,17,18,30) 180.0 -DE/DX = 0.0 ! ! D43 D(31,17,18,19) 180.0 -DE/DX = 0.0 ! ! D44 D(31,17,18,30) 0.0 -DE/DX = 0.0 ! ! D45 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D46 D(17,18,19,24) 180.0 -DE/DX = 0.0 ! ! D47 D(30,18,19,20) 180.0 -DE/DX = 0.0 ! ! D48 D(30,18,19,24) 0.0 -DE/DX = 0.0 ! ! D49 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D50 D(18,19,20,29) 0.0 -DE/DX = 0.0 ! ! D51 D(24,19,20,21) 0.0 -DE/DX = 0.0 ! ! D52 D(24,19,20,29) 180.0 -DE/DX = 0.0 ! ! D53 D(18,19,24,23) -180.0 -DE/DX = 0.0 ! ! D54 D(18,19,24,25) 0.0 -DE/DX = 0.0 ! ! D55 D(20,19,24,23) 0.0 -DE/DX = 0.0 ! ! D56 D(20,19,24,25) 180.0 -DE/DX = 0.0 ! ! D57 D(19,20,21,22) 0.0 -DE/DX = 0.0 ! ! D58 D(19,20,21,28) 180.0 -DE/DX = 0.0 ! ! D59 D(29,20,21,22) 180.0 -DE/DX = 0.0 ! ! D60 D(29,20,21,28) 0.0 -DE/DX = 0.0 ! ! D61 D(20,21,22,23) 0.0 -DE/DX = 0.0 ! ! D62 D(20,21,22,27) 180.0 -DE/DX = 0.0 ! ! D63 D(28,21,22,23) 180.0 -DE/DX = 0.0 ! ! D64 D(28,21,22,27) 0.0 -DE/DX = 0.0 ! ! D65 D(21,22,23,24) 0.0 -DE/DX = 0.0 ! ! D66 D(21,22,23,26) 180.0 -DE/DX = 0.0 ! ! D67 D(27,22,23,24) 180.0 -DE/DX = 0.0 ! ! D68 D(27,22,23,26) 0.0 -DE/DX = 0.0 ! ! D69 D(22,23,24,19) 0.0 -DE/DX = 0.0 ! ! D70 D(22,23,24,25) 180.0 -DE/DX = 0.0 ! ! D71 D(26,23,24,19) -180.0 -DE/DX = 0.0 ! ! D72 D(26,23,24,25) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 -0.000000 0.000000 1.479740 3 6 0 0.996496 0.000000 2.398175 4 6 0 2.457172 0.000000 2.384918 5 6 0 3.277398 -0.000000 1.242915 6 6 0 4.659640 -0.000000 1.370954 7 6 0 5.260568 -0.000000 2.626493 8 6 0 4.465458 0.000000 3.768965 9 6 0 3.085256 0.000000 3.646343 10 1 0 2.471430 0.000000 4.540384 11 1 0 4.921082 0.000000 4.751956 12 1 0 6.340690 -0.000000 2.714791 13 1 0 5.274675 -0.000000 0.478659 14 1 0 2.814172 -0.000000 0.268789 15 1 0 0.618687 0.000000 3.418564 16 1 0 -0.994745 0.000000 1.911521 17 6 0 -1.362250 -0.000000 -0.577846 18 6 0 -1.818625 -0.000000 -1.853874 19 6 0 -1.236019 -0.000000 -3.193397 20 6 0 0.135612 -0.000000 -3.502540 21 6 0 0.557512 -0.000000 -4.825033 22 6 0 -0.363673 -0.000000 -5.868542 23 6 0 -1.725927 -0.000000 -5.582704 24 6 0 -2.152017 -0.000000 -4.264204 25 1 0 -3.214775 -0.000000 -4.048243 26 1 0 -2.452947 -0.000000 -6.386015 27 1 0 -0.023167 -0.000000 -6.897383 28 1 0 1.619134 -0.000000 -5.042788 29 1 0 0.851501 -0.000000 -2.695693 30 1 0 -2.905532 -0.000000 -1.904531 31 1 0 -2.148201 0.000000 0.169304 32 8 0 1.025453 -0.000000 -0.678913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479740 0.000000 3 C 2.596969 1.355185 0.000000 4 C 3.424256 2.618595 1.460736 0.000000 5 C 3.505164 3.285944 2.556784 1.406038 0.000000 6 C 4.857135 4.660909 3.804446 2.424662 1.388159 7 C 5.879799 5.384108 4.270180 2.813785 2.418109 8 C 5.843407 5.018054 3.729981 2.439016 2.791489 9 C 4.776465 3.770010 2.433278 1.409142 2.411096 10 H 5.169434 3.933892 2.600863 2.155513 3.394538 11 H 6.840916 5.909691 4.576315 3.416683 3.874928 12 H 6.897422 6.459853 5.353565 3.897502 3.398554 13 H 5.296349 5.368832 4.689068 3.401786 2.138504 14 H 2.826979 3.063652 2.799684 2.146031 1.078656 15 H 3.474097 2.035144 1.088086 2.109134 3.435432 16 H 2.154862 1.084414 2.049847 3.484227 4.324147 17 C 1.479740 2.467668 3.797418 4.833834 4.984125 18 C 2.596969 3.797418 5.099493 6.020781 5.963184 19 C 3.424256 4.833834 6.020781 6.690087 6.328649 20 C 3.505164 4.984125 5.963184 6.328649 5.691236 21 C 4.857135 6.329374 7.236535 7.456011 6.649644 22 C 5.879799 7.357275 8.377868 8.722199 7.989381 23 C 5.843407 7.270278 8.432439 8.998962 8.462998 24 C 4.776465 6.133847 7.368883 8.090455 7.733493 25 H 5.169434 6.394793 7.700072 8.576511 8.375241 26 H 6.840916 8.239360 9.437195 10.051793 9.541354 27 H 6.897422 8.377155 9.351317 9.607976 8.783973 28 H 5.296349 6.720489 7.466969 7.474833 6.500762 29 H 2.826979 4.261372 5.095931 5.328300 4.625755 30 H 3.474097 4.460426 5.808536 6.867165 6.937942 31 H 2.154862 2.516348 3.854476 5.110617 5.530802 32 O 1.229828 2.389841 3.077225 3.381846 2.960521 6 7 8 9 10 6 C 0.000000 7 C 1.391938 0.000000 8 C 2.405859 1.391920 0.000000 9 C 2.766961 2.402514 1.385638 0.000000 10 H 3.851434 3.382642 2.138045 1.084478 0.000000 11 H 3.391095 2.152404 1.083451 2.143044 2.458772 12 H 2.152167 1.083725 2.151227 3.386095 4.278313 13 H 1.083725 2.147880 3.388354 3.850685 4.935159 14 H 2.149539 3.397590 3.870138 3.388414 4.285323 15 H 4.530121 4.708973 3.862696 2.477064 2.165903 16 H 5.680165 6.296040 5.767487 4.433510 4.350320 17 C 6.329374 7.357275 7.270278 6.133847 6.394793 18 C 7.236535 8.377868 8.432439 7.368883 7.700072 19 C 7.456011 8.722199 8.998962 8.090455 8.576511 20 C 6.649644 7.989381 8.462998 7.733493 8.375241 21 C 7.430862 8.811582 9.440807 8.840457 9.558981 22 C 8.811582 10.188115 10.779704 10.120678 10.788120 23 C 9.440807 10.779704 11.215478 10.407823 10.958773 24 C 8.840457 10.120678 10.407823 9.487138 9.944699 25 H 9.558981 10.788120 10.958773 9.944699 10.300361 26 H 10.524232 11.862698 12.287715 11.459489 11.984810 27 H 9.502320 10.891376 11.572326 10.992381 11.706645 28 H 7.097941 8.489871 9.260051 8.811953 9.620998 29 H 5.571314 6.911261 7.406246 6.723918 7.415185 30 H 8.243823 9.338916 9.301615 8.167113 8.393369 31 H 6.913079 7.805615 7.529810 6.283221 6.359821 32 O 4.172442 5.372328 5.622922 4.790681 5.415895 11 12 13 14 15 11 H 0.000000 12 H 2.483008 0.000000 13 H 4.287901 2.477231 0.000000 14 H 4.953570 4.291765 2.469437 0.000000 15 H 4.504280 5.765120 5.506474 3.839431 0.000000 16 H 6.562399 7.379285 6.431075 4.148062 2.207791 17 C 8.239360 8.377155 6.720489 4.261372 4.460426 18 C 9.437195 9.351317 7.466969 5.095931 5.808536 19 C 10.051793 9.607976 7.474833 5.328300 6.867165 20 C 9.541354 8.783973 6.500762 4.625755 6.937942 21 C 10.524232 9.502320 7.097941 5.571314 8.243823 22 C 11.862698 10.891376 8.489871 6.911261 9.338916 23 C 12.287715 11.572326 9.260051 7.406246 9.301615 24 C 11.459489 10.992381 8.811953 6.723918 8.167113 25 H 11.984810 11.706645 9.620998 7.415185 8.393369 26 H 13.357796 12.655145 10.336338 8.486988 10.274468 27 H 12.655145 11.527903 9.081471 7.707433 10.335895 28 H 10.336338 9.081471 6.621885 5.444353 8.520292 29 H 8.486988 7.707433 5.444353 3.555311 6.118687 30 H 10.274468 10.335895 8.520292 6.118687 6.384000 31 H 8.424694 8.862323 7.429319 4.963370 4.267711 32 O 6.683582 6.306264 4.404073 2.024267 4.117618 16 17 18 19 20 16 H 0.000000 17 C 2.516348 0.000000 18 C 3.854476 1.355185 0.000000 19 C 5.110617 2.618595 1.460736 0.000000 20 C 5.530802 3.285944 2.556784 1.406038 0.000000 21 C 6.913079 4.660909 3.804446 2.424662 1.388159 22 C 7.805615 5.384108 4.270180 2.813785 2.418109 23 C 7.529810 5.018054 3.729981 2.439016 2.791489 24 C 6.283221 3.770010 2.433278 1.409142 2.411096 25 H 6.359821 3.933892 2.600863 2.155513 3.394538 26 H 8.424694 5.909691 4.576315 3.416683 3.874928 27 H 8.862323 6.459853 5.353565 3.897502 3.398554 28 H 7.429319 5.368832 4.689068 3.401786 2.138504 29 H 4.963370 3.063652 2.799684 2.146031 1.078656 30 H 4.267711 2.035144 1.088086 2.109134 3.435432 31 H 2.089445 1.084414 2.049847 3.484227 4.324147 32 O 3.285050 2.389841 3.077225 3.381846 2.960521 21 22 23 24 25 21 C 0.000000 22 C 1.391938 0.000000 23 C 2.405859 1.391920 0.000000 24 C 2.766961 2.402514 1.385638 0.000000 25 H 3.851434 3.382642 2.138045 1.084478 0.000000 26 H 3.391095 2.152404 1.083451 2.143044 2.458772 27 H 2.152167 1.083725 2.151227 3.386095 4.278313 28 H 1.083725 2.147880 3.388354 3.850685 4.935159 29 H 2.149539 3.397590 3.870138 3.388414 4.285323 30 H 4.530121 4.708973 3.862696 2.477064 2.165903 31 H 5.680165 6.296040 5.767487 4.433510 4.350320 32 O 4.172442 5.372328 5.622922 4.790681 5.415895 26 27 28 29 30 26 H 0.000000 27 H 2.483008 0.000000 28 H 4.287901 2.477231 0.000000 29 H 4.953570 4.291765 2.469437 0.000000 30 H 4.504280 5.765120 5.506474 3.839431 0.000000 31 H 6.562399 7.379285 6.431075 4.148062 2.207791 32 O 6.683582 6.306264 4.404073 2.024267 4.117618 31 32 31 H 0.000000 32 O 3.285050 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -1.148963 2 6 0 0.000000 1.233834 -1.965838 3 6 0 0.000000 2.549747 -1.641954 4 6 0 0.000000 3.345043 -0.416697 5 6 0 -0.000000 2.845618 0.897653 6 6 0 -0.000000 3.715431 1.979508 7 6 0 -0.000000 5.094058 1.787466 8 6 0 -0.000000 5.607739 0.493800 9 6 0 0.000000 4.743569 -0.589345 10 1 0 0.000000 5.150181 -1.594711 11 1 0 -0.000000 6.678898 0.331058 12 1 0 -0.000000 5.763952 2.639347 13 1 0 -0.000000 3.310942 2.984918 14 1 0 -0.000000 1.777655 1.049162 15 1 0 0.000000 3.192000 -2.520272 16 1 0 0.000000 1.044723 -3.033634 17 6 0 -0.000000 -1.233834 -1.965838 18 6 0 -0.000000 -2.549747 -1.641954 19 6 0 -0.000000 -3.345043 -0.416697 20 6 0 -0.000000 -2.845618 0.897653 21 6 0 -0.000000 -3.715431 1.979508 22 6 0 -0.000000 -5.094058 1.787466 23 6 0 -0.000000 -5.607739 0.493800 24 6 0 -0.000000 -4.743569 -0.589345 25 1 0 -0.000000 -5.150181 -1.594711 26 1 0 -0.000000 -6.678898 0.331058 27 1 0 -0.000000 -5.763952 2.639347 28 1 0 -0.000000 -3.310942 2.984918 29 1 0 -0.000000 -1.777655 1.049162 30 1 0 -0.000000 -3.192000 -2.520272 31 1 0 -0.000000 -1.044723 -3.033634 32 8 0 -0.000000 0.000000 0.080865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1162805 0.1596348 0.1396622 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C17H14O1\BESSELMAN\25-D ec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C17H14O UW-Bootcamp cis,cis-dibenzylacetone\\0,1\C,0.0000000001,-0.0000000174, 0.0000000001\C,0.,0.000000008,1.479739929\C,0.9964956893,0.0000000148, 2.3981753353\C,2.4571719896,0.0000000014,2.3849181101\C,3.2773983677,- 0.0000000256,1.2429149552\C,4.6596397523,-0.0000000359,1.3709543381\C, 5.2605676953,-0.0000000197,2.6264929768\C,4.4654578875,0.0000000071,3. 7689645744\C,3.0852560556,0.0000000174,3.6463425509\H,2.471429654,0.00 00000383,4.5403839491\H,4.9210821449,0.0000000198,4.7519560502\H,6.340 6895961,-0.0000000279,2.7147906632\H,5.2746748302,-0.0000000567,0.4786 588436\H,2.8141721833,-0.0000000382,0.2687894481\H,0.6186874709,0.0000 000357,3.4185635191\H,-0.9947449884,0.0000000244,1.9115213339\C,-1.362 2496955,-0.0000000151,-0.5778460208\C,-1.8186253535,-0.0000000329,-1.8 538744348\C,-1.2360191655,-0.0000000611,-3.1933971252\C,0.1356124026,- 0.0000000788,-3.5025400671\C,0.5575115902,-0.0000001053,-4.8250325639\ C,-0.3636727889,-0.0000001149,-5.8685415508\C,-1.7259274564,-0.0000000 977,-5.5827038718\C,-2.1520174133,-0.0000000713,-4.2642044953\H,-3.214 7749531,-0.000000058,-4.0482431916\H,-2.452946545,-0.000000105,-6.3860 15113\H,-0.0231665714,-0.0000001357,-6.8973832868\H,1.619133844,-0.000 0001186,-5.0427883602\H,0.8515008823,-0.0000000714,-2.6956926923\H,-2. 9055315301,-0.0000000239,-1.9045307157\H,-2.1482009956,0.0000000049,0. 1693041163\O,1.0254527999,-0.0000000383,-0.6789134443\\Version=ES64L-G 16RevC.01\State=1-A1\HF=-731.6359812\RMSD=4.189e-09\RMSF=2.005e-06\Dip ole=-0.378148,0.,0.2503575\Quadrupole=5.4381723,-13.1628962,7.7247239, -0.0000001,2.6952286,0.0000003\PG=C02V [C2(C1O1),SGV(C16H14)]\\@ The archive entry for this job was punched. ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 37 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 7.4 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 16:33:36 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672936/Gau-31126.chk" ------------------------------------------- C17H14O UW-Bootcamp cis,cis-dibenzylacetone ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000000001,-0.0000000174,0.0000000001 C,0,0.,0.000000008,1.479739929 C,0,0.9964956893,0.0000000148,2.3981753353 C,0,2.4571719896,0.0000000014,2.3849181101 C,0,3.2773983677,-0.0000000256,1.2429149552 C,0,4.6596397523,-0.0000000359,1.3709543381 C,0,5.2605676953,-0.0000000197,2.6264929768 C,0,4.4654578875,0.0000000071,3.7689645744 C,0,3.0852560556,0.0000000174,3.6463425509 H,0,2.471429654,0.0000000383,4.5403839491 H,0,4.9210821449,0.0000000198,4.7519560502 H,0,6.3406895961,-0.0000000279,2.7147906632 H,0,5.2746748302,-0.0000000567,0.4786588436 H,0,2.8141721833,-0.0000000382,0.2687894481 H,0,0.6186874709,0.0000000357,3.4185635191 H,0,-0.9947449884,0.0000000244,1.9115213339 C,0,-1.3622496955,-0.0000000151,-0.5778460208 C,0,-1.8186253535,-0.0000000329,-1.8538744348 C,0,-1.2360191655,-0.0000000611,-3.1933971252 C,0,0.1356124026,-0.0000000788,-3.5025400671 C,0,0.5575115902,-0.0000001053,-4.8250325639 C,0,-0.3636727889,-0.0000001149,-5.8685415508 C,0,-1.7259274564,-0.0000000977,-5.5827038718 C,0,-2.1520174133,-0.0000000713,-4.2642044953 H,0,-3.2147749531,-0.000000058,-4.0482431916 H,0,-2.452946545,-0.000000105,-6.386015113 H,0,-0.0231665714,-0.0000001357,-6.8973832868 H,0,1.619133844,-0.0000001186,-5.0427883602 H,0,0.8515008823,-0.0000000714,-2.6956926923 H,0,-2.9055315301,-0.0000000239,-1.9045307157 H,0,-2.1482009956,0.0000000049,0.1693041163 O,0,1.0254527999,-0.0000000383,-0.6789134443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4797 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.4797 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.2298 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3552 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.0844 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4607 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.0881 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.406 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4091 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3882 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0787 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3919 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3919 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3856 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0835 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.3552 calculate D2E/DX2 analytically ! ! R20 R(17,31) 1.0844 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4607 calculate D2E/DX2 analytically ! ! R22 R(18,30) 1.0881 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.406 calculate D2E/DX2 analytically ! ! R24 R(19,24) 1.4091 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.3882 calculate D2E/DX2 analytically ! ! R26 R(20,29) 1.0787 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.3919 calculate D2E/DX2 analytically ! ! R28 R(21,28) 1.0837 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3919 calculate D2E/DX2 analytically ! ! R30 R(22,27) 1.0837 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.3856 calculate D2E/DX2 analytically ! ! R32 R(23,26) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 112.9859 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 123.507 calculate D2E/DX2 analytically ! ! A3 A(17,1,32) 123.507 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 132.6657 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 113.4639 calculate D2E/DX2 analytically ! ! A6 A(3,2,16) 113.8705 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 136.8143 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 112.3481 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 110.8375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 126.2072 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 115.9495 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 117.8433 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3949 calculate D2E/DX2 analytically ! ! A14 A(4,5,14) 118.8803 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 120.7248 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.8691 calculate D2E/DX2 analytically ! ! A17 A(5,6,13) 119.2851 calculate D2E/DX2 analytically ! ! A18 A(7,6,13) 119.8458 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.587 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 120.2502 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 120.1628 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 119.7592 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 120.2957 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 119.9451 calculate D2E/DX2 analytically ! ! A25 A(4,9,8) 121.5465 calculate D2E/DX2 analytically ! ! A26 A(4,9,10) 119.058 calculate D2E/DX2 analytically ! ! A27 A(8,9,10) 119.3955 calculate D2E/DX2 analytically ! ! A28 A(1,17,18) 132.6657 calculate D2E/DX2 analytically ! ! A29 A(1,17,31) 113.4639 calculate D2E/DX2 analytically ! ! A30 A(18,17,31) 113.8705 calculate D2E/DX2 analytically ! ! A31 A(17,18,19) 136.8143 calculate D2E/DX2 analytically ! ! A32 A(17,18,30) 112.3481 calculate D2E/DX2 analytically ! ! A33 A(19,18,30) 110.8375 calculate D2E/DX2 analytically ! ! A34 A(18,19,20) 126.2072 calculate D2E/DX2 analytically ! ! A35 A(18,19,24) 115.9495 calculate D2E/DX2 analytically ! ! A36 A(20,19,24) 117.8433 calculate D2E/DX2 analytically ! ! A37 A(19,20,21) 120.3949 calculate D2E/DX2 analytically ! ! A38 A(19,20,29) 118.8803 calculate D2E/DX2 analytically ! ! A39 A(21,20,29) 120.7248 calculate D2E/DX2 analytically ! ! A40 A(20,21,22) 120.8691 calculate D2E/DX2 analytically ! ! A41 A(20,21,28) 119.2851 calculate D2E/DX2 analytically ! ! A42 A(22,21,28) 119.8458 calculate D2E/DX2 analytically ! ! A43 A(21,22,23) 119.587 calculate D2E/DX2 analytically ! ! A44 A(21,22,27) 120.2502 calculate D2E/DX2 analytically ! ! A45 A(23,22,27) 120.1628 calculate D2E/DX2 analytically ! ! A46 A(22,23,24) 119.7592 calculate D2E/DX2 analytically ! ! A47 A(22,23,26) 120.2957 calculate D2E/DX2 analytically ! ! A48 A(24,23,26) 119.9451 calculate D2E/DX2 analytically ! ! A49 A(19,24,23) 121.5465 calculate D2E/DX2 analytically ! ! A50 A(19,24,25) 119.058 calculate D2E/DX2 analytically ! ! A51 A(23,24,25) 119.3955 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,16) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,17,18) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,17,31) 0.0 calculate D2E/DX2 analytically ! ! D7 D(32,1,17,18) 0.0 calculate D2E/DX2 analytically ! ! D8 D(32,1,17,31) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D11 D(16,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D32 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D35 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) -180.0 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) -180.0 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D41 D(1,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D42 D(1,17,18,30) 180.0 calculate D2E/DX2 analytically ! ! D43 D(31,17,18,19) -180.0 calculate D2E/DX2 analytically ! ! D44 D(31,17,18,30) 0.0 calculate D2E/DX2 analytically ! ! D45 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D46 D(17,18,19,24) 180.0 calculate D2E/DX2 analytically ! ! D47 D(30,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D48 D(30,18,19,24) 0.0 calculate D2E/DX2 analytically ! ! D49 D(18,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D50 D(18,19,20,29) 0.0 calculate D2E/DX2 analytically ! ! D51 D(24,19,20,21) 0.0 calculate D2E/DX2 analytically ! ! D52 D(24,19,20,29) -180.0 calculate D2E/DX2 analytically ! ! D53 D(18,19,24,23) 180.0 calculate D2E/DX2 analytically ! ! D54 D(18,19,24,25) 0.0 calculate D2E/DX2 analytically ! ! D55 D(20,19,24,23) 0.0 calculate D2E/DX2 analytically ! ! D56 D(20,19,24,25) -180.0 calculate D2E/DX2 analytically ! ! D57 D(19,20,21,22) 0.0 calculate D2E/DX2 analytically ! ! D58 D(19,20,21,28) -180.0 calculate D2E/DX2 analytically ! ! D59 D(29,20,21,22) 180.0 calculate D2E/DX2 analytically ! ! D60 D(29,20,21,28) 0.0 calculate D2E/DX2 analytically ! ! D61 D(20,21,22,23) 0.0 calculate D2E/DX2 analytically ! ! D62 D(20,21,22,27) 180.0 calculate D2E/DX2 analytically ! ! D63 D(28,21,22,23) 180.0 calculate D2E/DX2 analytically ! ! D64 D(28,21,22,27) 0.0 calculate D2E/DX2 analytically ! ! D65 D(21,22,23,24) 0.0 calculate D2E/DX2 analytically ! ! D66 D(21,22,23,26) -180.0 calculate D2E/DX2 analytically ! ! D67 D(27,22,23,24) 180.0 calculate D2E/DX2 analytically ! ! D68 D(27,22,23,26) 0.0 calculate D2E/DX2 analytically ! ! D69 D(22,23,24,19) 0.0 calculate D2E/DX2 analytically ! ! D70 D(22,23,24,25) 180.0 calculate D2E/DX2 analytically ! ! D71 D(26,23,24,19) 180.0 calculate D2E/DX2 analytically ! ! D72 D(26,23,24,25) 0.0 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 -0.000000 0.000000 1.479740 3 6 0 0.996496 0.000000 2.398175 4 6 0 2.457172 0.000000 2.384918 5 6 0 3.277398 -0.000000 1.242915 6 6 0 4.659640 -0.000000 1.370954 7 6 0 5.260568 -0.000000 2.626493 8 6 0 4.465458 0.000000 3.768965 9 6 0 3.085256 0.000000 3.646343 10 1 0 2.471430 0.000000 4.540384 11 1 0 4.921082 0.000000 4.751956 12 1 0 6.340690 -0.000000 2.714791 13 1 0 5.274675 -0.000000 0.478659 14 1 0 2.814172 -0.000000 0.268789 15 1 0 0.618687 0.000000 3.418564 16 1 0 -0.994745 0.000000 1.911521 17 6 0 -1.362250 -0.000000 -0.577846 18 6 0 -1.818625 -0.000000 -1.853874 19 6 0 -1.236019 -0.000000 -3.193397 20 6 0 0.135612 -0.000000 -3.502540 21 6 0 0.557512 -0.000000 -4.825033 22 6 0 -0.363673 -0.000000 -5.868542 23 6 0 -1.725927 -0.000000 -5.582704 24 6 0 -2.152017 -0.000000 -4.264204 25 1 0 -3.214775 -0.000000 -4.048243 26 1 0 -2.452947 -0.000000 -6.386015 27 1 0 -0.023167 -0.000000 -6.897383 28 1 0 1.619134 -0.000000 -5.042788 29 1 0 0.851501 -0.000000 -2.695693 30 1 0 -2.905532 -0.000000 -1.904531 31 1 0 -2.148201 0.000000 0.169304 32 8 0 1.025453 -0.000000 -0.678913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479740 0.000000 3 C 2.596969 1.355185 0.000000 4 C 3.424256 2.618595 1.460736 0.000000 5 C 3.505164 3.285944 2.556784 1.406038 0.000000 6 C 4.857135 4.660909 3.804446 2.424662 1.388159 7 C 5.879799 5.384108 4.270180 2.813785 2.418109 8 C 5.843407 5.018054 3.729981 2.439016 2.791489 9 C 4.776465 3.770010 2.433278 1.409142 2.411096 10 H 5.169434 3.933892 2.600863 2.155513 3.394538 11 H 6.840916 5.909691 4.576315 3.416683 3.874928 12 H 6.897422 6.459853 5.353565 3.897502 3.398554 13 H 5.296349 5.368832 4.689068 3.401786 2.138504 14 H 2.826979 3.063652 2.799684 2.146031 1.078656 15 H 3.474097 2.035144 1.088086 2.109134 3.435432 16 H 2.154862 1.084414 2.049847 3.484227 4.324147 17 C 1.479740 2.467668 3.797418 4.833834 4.984125 18 C 2.596969 3.797418 5.099493 6.020781 5.963184 19 C 3.424256 4.833834 6.020781 6.690087 6.328649 20 C 3.505164 4.984125 5.963184 6.328649 5.691236 21 C 4.857135 6.329374 7.236535 7.456011 6.649644 22 C 5.879799 7.357275 8.377868 8.722199 7.989381 23 C 5.843407 7.270278 8.432439 8.998962 8.462998 24 C 4.776465 6.133847 7.368883 8.090455 7.733493 25 H 5.169434 6.394793 7.700072 8.576511 8.375241 26 H 6.840916 8.239360 9.437195 10.051793 9.541354 27 H 6.897422 8.377155 9.351317 9.607976 8.783973 28 H 5.296349 6.720489 7.466969 7.474833 6.500762 29 H 2.826979 4.261372 5.095931 5.328300 4.625755 30 H 3.474097 4.460426 5.808536 6.867165 6.937942 31 H 2.154862 2.516348 3.854476 5.110617 5.530802 32 O 1.229828 2.389841 3.077225 3.381846 2.960521 6 7 8 9 10 6 C 0.000000 7 C 1.391938 0.000000 8 C 2.405859 1.391920 0.000000 9 C 2.766961 2.402514 1.385638 0.000000 10 H 3.851434 3.382642 2.138045 1.084478 0.000000 11 H 3.391095 2.152404 1.083451 2.143044 2.458772 12 H 2.152167 1.083725 2.151227 3.386095 4.278313 13 H 1.083725 2.147880 3.388354 3.850685 4.935159 14 H 2.149539 3.397590 3.870138 3.388414 4.285323 15 H 4.530121 4.708973 3.862696 2.477064 2.165903 16 H 5.680165 6.296040 5.767487 4.433510 4.350320 17 C 6.329374 7.357275 7.270278 6.133847 6.394793 18 C 7.236535 8.377868 8.432439 7.368883 7.700072 19 C 7.456011 8.722199 8.998962 8.090455 8.576511 20 C 6.649644 7.989381 8.462998 7.733493 8.375241 21 C 7.430862 8.811582 9.440807 8.840457 9.558981 22 C 8.811582 10.188115 10.779704 10.120678 10.788120 23 C 9.440807 10.779704 11.215478 10.407823 10.958773 24 C 8.840457 10.120678 10.407823 9.487138 9.944699 25 H 9.558981 10.788120 10.958773 9.944699 10.300361 26 H 10.524232 11.862698 12.287715 11.459489 11.984810 27 H 9.502320 10.891376 11.572326 10.992381 11.706645 28 H 7.097941 8.489871 9.260051 8.811953 9.620998 29 H 5.571314 6.911261 7.406246 6.723918 7.415185 30 H 8.243823 9.338916 9.301615 8.167113 8.393369 31 H 6.913079 7.805615 7.529810 6.283221 6.359821 32 O 4.172442 5.372328 5.622922 4.790681 5.415895 11 12 13 14 15 11 H 0.000000 12 H 2.483008 0.000000 13 H 4.287901 2.477231 0.000000 14 H 4.953570 4.291765 2.469437 0.000000 15 H 4.504280 5.765120 5.506474 3.839431 0.000000 16 H 6.562399 7.379285 6.431075 4.148062 2.207791 17 C 8.239360 8.377155 6.720489 4.261372 4.460426 18 C 9.437195 9.351317 7.466969 5.095931 5.808536 19 C 10.051793 9.607976 7.474833 5.328300 6.867165 20 C 9.541354 8.783973 6.500762 4.625755 6.937942 21 C 10.524232 9.502320 7.097941 5.571314 8.243823 22 C 11.862698 10.891376 8.489871 6.911261 9.338916 23 C 12.287715 11.572326 9.260051 7.406246 9.301615 24 C 11.459489 10.992381 8.811953 6.723918 8.167113 25 H 11.984810 11.706645 9.620998 7.415185 8.393369 26 H 13.357796 12.655145 10.336338 8.486988 10.274468 27 H 12.655145 11.527903 9.081471 7.707433 10.335895 28 H 10.336338 9.081471 6.621885 5.444353 8.520292 29 H 8.486988 7.707433 5.444353 3.555311 6.118687 30 H 10.274468 10.335895 8.520292 6.118687 6.384000 31 H 8.424694 8.862323 7.429319 4.963370 4.267711 32 O 6.683582 6.306264 4.404073 2.024267 4.117618 16 17 18 19 20 16 H 0.000000 17 C 2.516348 0.000000 18 C 3.854476 1.355185 0.000000 19 C 5.110617 2.618595 1.460736 0.000000 20 C 5.530802 3.285944 2.556784 1.406038 0.000000 21 C 6.913079 4.660909 3.804446 2.424662 1.388159 22 C 7.805615 5.384108 4.270180 2.813785 2.418109 23 C 7.529810 5.018054 3.729981 2.439016 2.791489 24 C 6.283221 3.770010 2.433278 1.409142 2.411096 25 H 6.359821 3.933892 2.600863 2.155513 3.394538 26 H 8.424694 5.909691 4.576315 3.416683 3.874928 27 H 8.862323 6.459853 5.353565 3.897502 3.398554 28 H 7.429319 5.368832 4.689068 3.401786 2.138504 29 H 4.963370 3.063652 2.799684 2.146031 1.078656 30 H 4.267711 2.035144 1.088086 2.109134 3.435432 31 H 2.089445 1.084414 2.049847 3.484227 4.324147 32 O 3.285050 2.389841 3.077225 3.381846 2.960521 21 22 23 24 25 21 C 0.000000 22 C 1.391938 0.000000 23 C 2.405859 1.391920 0.000000 24 C 2.766961 2.402514 1.385638 0.000000 25 H 3.851434 3.382642 2.138045 1.084478 0.000000 26 H 3.391095 2.152404 1.083451 2.143044 2.458772 27 H 2.152167 1.083725 2.151227 3.386095 4.278313 28 H 1.083725 2.147880 3.388354 3.850685 4.935159 29 H 2.149539 3.397590 3.870138 3.388414 4.285323 30 H 4.530121 4.708973 3.862696 2.477064 2.165903 31 H 5.680165 6.296040 5.767487 4.433510 4.350320 32 O 4.172442 5.372328 5.622922 4.790681 5.415895 26 27 28 29 30 26 H 0.000000 27 H 2.483008 0.000000 28 H 4.287901 2.477231 0.000000 29 H 4.953570 4.291765 2.469437 0.000000 30 H 4.504280 5.765120 5.506474 3.839431 0.000000 31 H 6.562399 7.379285 6.431075 4.148062 2.207791 32 O 6.683582 6.306264 4.404073 2.024267 4.117618 31 32 31 H 0.000000 32 O 3.285050 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -1.148963 2 6 0 -0.000000 1.233834 -1.965838 3 6 0 -0.000000 2.549747 -1.641954 4 6 0 -0.000000 3.345043 -0.416697 5 6 0 -0.000000 2.845618 0.897653 6 6 0 -0.000000 3.715431 1.979508 7 6 0 -0.000000 5.094058 1.787466 8 6 0 -0.000000 5.607739 0.493800 9 6 0 -0.000000 4.743569 -0.589345 10 1 0 -0.000000 5.150181 -1.594711 11 1 0 -0.000000 6.678898 0.331058 12 1 0 -0.000000 5.763952 2.639347 13 1 0 -0.000000 3.310942 2.984918 14 1 0 -0.000000 1.777655 1.049162 15 1 0 -0.000000 3.192000 -2.520272 16 1 0 0.000000 1.044723 -3.033634 17 6 0 -0.000000 -1.233834 -1.965838 18 6 0 -0.000000 -2.549747 -1.641954 19 6 0 -0.000000 -3.345043 -0.416697 20 6 0 -0.000000 -2.845618 0.897653 21 6 0 -0.000000 -3.715431 1.979508 22 6 0 -0.000000 -5.094058 1.787466 23 6 0 -0.000000 -5.607739 0.493800 24 6 0 -0.000000 -4.743569 -0.589345 25 1 0 -0.000000 -5.150181 -1.594711 26 1 0 -0.000000 -6.678898 0.331058 27 1 0 -0.000000 -5.763952 2.639347 28 1 0 -0.000000 -3.310942 2.984918 29 1 0 -0.000000 -1.777655 1.049162 30 1 0 -0.000000 -3.192000 -2.520272 31 1 0 -0.000000 -1.044723 -3.033634 32 8 0 -0.000000 0.000000 0.080865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1162805 0.1596348 0.1396622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.6356412482 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.16D-06 NBF= 213 75 83 199 NBsUse= 566 1.00D-06 EigRej= 7.31D-07 NBFU= 211 75 83 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/672936/Gau-31126.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) 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) = -731.635981153 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 566 NBasis= 570 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 566 NOA= 62 NOB= 62 NVA= 504 NVB= 504 **** Warning!!: The largest alpha MO coefficient is 0.13238542D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. 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=11111111111111111111111111111111 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 5.79D-14 1.85D-09 XBig12= 6.61D+02 2.05D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.79D-14 1.85D-09 XBig12= 1.37D+02 2.44D+00. 54 vectors produced by pass 2 Test12= 5.79D-14 1.85D-09 XBig12= 1.08D+01 4.37D-01. 54 vectors produced by pass 3 Test12= 5.79D-14 1.85D-09 XBig12= 4.10D-01 7.89D-02. 54 vectors produced by pass 4 Test12= 5.79D-14 1.85D-09 XBig12= 7.05D-03 8.90D-03. 54 vectors produced by pass 5 Test12= 5.79D-14 1.85D-09 XBig12= 5.47D-05 7.95D-04. 33 vectors produced by pass 6 Test12= 5.79D-14 1.85D-09 XBig12= 2.55D-07 4.38D-05. 8 vectors produced by pass 7 Test12= 5.79D-14 1.85D-09 XBig12= 1.31D-09 3.42D-06. 3 vectors produced by pass 8 Test12= 5.79D-14 1.85D-09 XBig12= 5.71D-12 3.22D-07. 2 vectors produced by pass 9 Test12= 5.79D-14 1.85D-09 XBig12= 2.76D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 370 with 54 vectors. Isotropic polarizability for W= 0.000000 247.48 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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10388 -10.26015 -10.20246 -10.20246 -10.19281 Alpha occ. eigenvalues -- -10.19281 -10.18389 -10.18389 -10.18312 -10.18312 Alpha occ. eigenvalues -- -10.18225 -10.18223 -10.18000 -10.18000 -10.17685 Alpha occ. eigenvalues -- -10.17685 -10.17172 -10.17172 -1.03614 -0.86998 Alpha occ. eigenvalues -- -0.86987 -0.81307 -0.80332 -0.76270 -0.75511 Alpha occ. eigenvalues -- -0.75436 -0.73946 -0.67974 -0.63652 -0.61520 Alpha occ. eigenvalues -- -0.61337 -0.60671 -0.56378 -0.53883 -0.52763 Alpha occ. eigenvalues -- -0.51004 -0.48741 -0.48681 -0.46495 -0.46016 Alpha occ. eigenvalues -- -0.45404 -0.44682 -0.43351 -0.42792 -0.41577 Alpha occ. eigenvalues -- -0.41208 -0.41035 -0.39142 -0.38623 -0.38568 Alpha occ. eigenvalues -- -0.38055 -0.35992 -0.35780 -0.34555 -0.34429 Alpha occ. eigenvalues -- -0.31436 -0.30886 -0.26280 -0.26260 -0.25226 Alpha occ. eigenvalues -- -0.24943 -0.23633 Alpha virt. eigenvalues -- -0.09989 -0.04893 -0.01838 -0.01831 -0.00545 Alpha virt. eigenvalues -- -0.00458 0.00367 0.00850 0.01764 0.02190 Alpha virt. eigenvalues -- 0.03474 0.03529 0.03829 0.04730 0.04857 Alpha virt. eigenvalues -- 0.05067 0.05322 0.05898 0.06106 0.06379 Alpha virt. eigenvalues -- 0.07660 0.07680 0.08065 0.08156 0.08502 Alpha virt. eigenvalues -- 0.09151 0.09887 0.10109 0.10435 0.11096 Alpha virt. eigenvalues -- 0.11482 0.12122 0.12490 0.12744 0.12956 Alpha virt. eigenvalues -- 0.13150 0.13919 0.14144 0.14176 0.15013 Alpha virt. eigenvalues -- 0.15412 0.15560 0.15680 0.16051 0.16256 Alpha virt. eigenvalues -- 0.16544 0.17189 0.17253 0.17696 0.18013 Alpha virt. eigenvalues -- 0.18296 0.18743 0.18977 0.19810 0.20041 Alpha virt. eigenvalues -- 0.20175 0.20243 0.20528 0.20595 0.20653 Alpha virt. eigenvalues -- 0.20843 0.22008 0.22022 0.22479 0.22720 Alpha virt. eigenvalues -- 0.22807 0.23211 0.23652 0.24184 0.24348 Alpha virt. eigenvalues -- 0.24818 0.24938 0.24971 0.25348 0.26431 Alpha virt. eigenvalues -- 0.26957 0.27215 0.27359 0.27800 0.27878 Alpha virt. eigenvalues -- 0.28125 0.29953 0.30313 0.30314 0.30846 Alpha virt. eigenvalues -- 0.31455 0.31947 0.32185 0.32573 0.33050 Alpha virt. eigenvalues -- 0.33679 0.34041 0.34944 0.35031 0.35566 Alpha virt. eigenvalues -- 0.36283 0.37404 0.37653 0.38630 0.41213 Alpha virt. eigenvalues -- 0.41216 0.42350 0.43421 0.45113 0.46513 Alpha virt. eigenvalues -- 0.46751 0.47032 0.47135 0.47404 0.48854 Alpha virt. eigenvalues -- 0.49662 0.49698 0.50541 0.51138 0.51428 Alpha virt. eigenvalues -- 0.51668 0.51996 0.52320 0.52947 0.53174 Alpha virt. eigenvalues -- 0.53381 0.53523 0.53586 0.53961 0.54674 Alpha virt. eigenvalues -- 0.55222 0.55456 0.55962 0.56644 0.56724 Alpha virt. eigenvalues -- 0.57222 0.57735 0.58999 0.59291 0.59448 Alpha virt. eigenvalues -- 0.59957 0.60431 0.60562 0.62032 0.62456 Alpha virt. eigenvalues -- 0.63110 0.63426 0.63927 0.64123 0.64139 Alpha virt. eigenvalues -- 0.64161 0.64416 0.64889 0.65564 0.68537 Alpha virt. eigenvalues -- 0.68802 0.68974 0.69079 0.69299 0.69732 Alpha virt. eigenvalues -- 0.70259 0.70524 0.71507 0.72383 0.72441 Alpha virt. eigenvalues -- 0.73407 0.73578 0.75241 0.76071 0.76180 Alpha virt. eigenvalues -- 0.76477 0.76824 0.77361 0.77573 0.78236 Alpha virt. eigenvalues -- 0.78463 0.79218 0.79405 0.79830 0.80838 Alpha virt. eigenvalues -- 0.81085 0.81564 0.82597 0.82975 0.83241 Alpha virt. eigenvalues -- 0.83666 0.83846 0.84135 0.84783 0.85049 Alpha virt. eigenvalues -- 0.85239 0.86632 0.86925 0.87342 0.88222 Alpha virt. eigenvalues -- 0.89437 0.89844 0.89937 0.91313 0.92116 Alpha virt. eigenvalues -- 0.94241 0.94987 0.96411 0.96922 1.00479 Alpha virt. eigenvalues -- 1.00482 1.02611 1.02697 1.04705 1.06392 Alpha virt. eigenvalues -- 1.06856 1.06892 1.08038 1.08827 1.08923 Alpha virt. eigenvalues -- 1.11233 1.11993 1.12659 1.14829 1.14928 Alpha virt. eigenvalues -- 1.15349 1.15742 1.16002 1.16264 1.18889 Alpha virt. eigenvalues -- 1.19034 1.19959 1.21012 1.21185 1.23491 Alpha virt. eigenvalues -- 1.23637 1.23928 1.24165 1.25021 1.25087 Alpha virt. eigenvalues -- 1.25454 1.26759 1.27345 1.28657 1.29597 Alpha virt. eigenvalues -- 1.32539 1.32789 1.32803 1.33578 1.33663 Alpha virt. eigenvalues -- 1.34977 1.35199 1.35933 1.36707 1.37001 Alpha virt. eigenvalues -- 1.39816 1.41314 1.45065 1.45287 1.46042 Alpha virt. eigenvalues -- 1.46781 1.47851 1.48042 1.50760 1.51728 Alpha virt. eigenvalues -- 1.53007 1.54631 1.54994 1.55904 1.58034 Alpha virt. eigenvalues -- 1.59033 1.59840 1.59915 1.60027 1.61521 Alpha virt. eigenvalues -- 1.62931 1.63324 1.66692 1.67453 1.67486 Alpha virt. eigenvalues -- 1.68785 1.69968 1.70140 1.70881 1.72117 Alpha virt. eigenvalues -- 1.73562 1.76319 1.78026 1.78717 1.80378 Alpha virt. eigenvalues -- 1.80883 1.82036 1.82065 1.86864 1.88193 Alpha virt. eigenvalues -- 1.88842 1.90672 1.95076 1.95495 1.95583 Alpha virt. eigenvalues -- 1.99016 1.99916 2.00746 2.02538 2.08743 Alpha virt. eigenvalues -- 2.09982 2.10276 2.16932 2.19447 2.19752 Alpha virt. eigenvalues -- 2.22049 2.22667 2.23545 2.26610 2.26899 Alpha virt. eigenvalues -- 2.33590 2.34052 2.35762 2.36629 2.38890 Alpha virt. eigenvalues -- 2.39570 2.47963 2.58383 2.59374 2.59495 Alpha virt. eigenvalues -- 2.62778 2.63563 2.63664 2.63884 2.66034 Alpha virt. eigenvalues -- 2.66901 2.67701 2.68297 2.68940 2.71039 Alpha virt. eigenvalues -- 2.71120 2.71275 2.73366 2.73643 2.73928 Alpha virt. eigenvalues -- 2.75379 2.75434 2.76479 2.76931 2.79658 Alpha virt. eigenvalues -- 2.81431 2.81692 2.83030 2.83711 2.83769 Alpha virt. eigenvalues -- 2.83976 2.84037 2.84851 2.85222 2.87761 Alpha virt. eigenvalues -- 2.91831 2.91977 2.92304 2.92862 2.95758 Alpha virt. eigenvalues -- 2.95970 2.98039 2.98082 2.98526 2.99221 Alpha virt. eigenvalues -- 3.05469 3.05884 3.08186 3.08598 3.10140 Alpha virt. eigenvalues -- 3.11206 3.11542 3.12390 3.12913 3.13189 Alpha virt. eigenvalues -- 3.14282 3.15951 3.17570 3.19384 3.20946 Alpha virt. eigenvalues -- 3.21165 3.22867 3.24256 3.25665 3.27655 Alpha virt. eigenvalues -- 3.28178 3.29117 3.29458 3.29701 3.30067 Alpha virt. eigenvalues -- 3.30876 3.31607 3.32303 3.32768 3.33372 Alpha virt. eigenvalues -- 3.34290 3.34518 3.36704 3.36712 3.38134 Alpha virt. eigenvalues -- 3.39322 3.42155 3.42678 3.43464 3.45904 Alpha virt. eigenvalues -- 3.46903 3.47642 3.48960 3.49411 3.50329 Alpha virt. eigenvalues -- 3.51959 3.52205 3.54080 3.54660 3.55800 Alpha virt. eigenvalues -- 3.56146 3.56888 3.56939 3.57419 3.59000 Alpha virt. eigenvalues -- 3.59390 3.59393 3.59633 3.59928 3.61024 Alpha virt. eigenvalues -- 3.62943 3.63171 3.63940 3.64461 3.65855 Alpha virt. eigenvalues -- 3.66513 3.68057 3.69734 3.70079 3.71229 Alpha virt. eigenvalues -- 3.72118 3.73465 3.74708 3.75458 3.75658 Alpha virt. eigenvalues -- 3.76315 3.76467 3.77598 3.77855 3.78260 Alpha virt. eigenvalues -- 3.79664 3.80911 3.83119 3.85543 3.86504 Alpha virt. eigenvalues -- 3.87522 3.87561 3.89544 3.90989 3.93678 Alpha virt. eigenvalues -- 3.93761 3.94890 3.95126 3.97065 3.97249 Alpha virt. eigenvalues -- 3.98356 3.98447 4.00807 4.04045 4.10163 Alpha virt. eigenvalues -- 4.10887 4.13541 4.15051 4.15208 4.17568 Alpha virt. eigenvalues -- 4.25318 4.26081 4.29843 4.53903 4.54204 Alpha virt. eigenvalues -- 4.57895 4.58101 4.59457 4.65716 4.67018 Alpha virt. eigenvalues -- 4.74522 4.81859 4.82082 4.83960 5.02466 Alpha virt. eigenvalues -- 5.07885 5.15425 5.29457 5.29514 5.47181 Alpha virt. eigenvalues -- 6.10876 6.82003 6.97183 7.06418 7.29610 Alpha virt. eigenvalues -- 7.32950 23.68339 23.69512 23.83249 23.92262 Alpha virt. eigenvalues -- 23.99727 24.00661 24.04034 24.05636 24.06180 Alpha virt. eigenvalues -- 24.09110 24.09695 24.13998 24.14010 24.16528 Alpha virt. eigenvalues -- 24.18356 24.24534 24.26913 50.06200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.307573 -0.100035 -0.316012 -0.297033 0.261602 -0.179390 2 C -0.100035 6.974823 1.233280 -0.212360 -0.058532 0.211483 3 C -0.316012 1.233280 6.139382 -0.445392 -0.144024 0.380060 4 C -0.297033 -0.212360 -0.445392 7.038651 -0.171689 0.374656 5 C 0.261602 -0.058532 -0.144024 -0.171689 7.194122 -1.474606 6 C -0.179390 0.211483 0.380060 0.374656 -1.474606 7.325768 7 C 0.032430 -0.031964 -0.064759 -0.621596 0.563376 -0.185243 8 C -0.009227 0.004102 -0.219590 0.291542 -0.316933 0.268788 9 C 0.083599 -0.204349 -0.155091 -0.471453 0.402283 -0.912768 10 H -0.001715 0.002697 0.020938 -0.092140 -0.009692 0.003358 11 H -0.000088 -0.000337 0.000667 0.019247 -0.005556 0.017177 12 H 0.000076 0.000284 0.000790 0.004273 0.006811 -0.047370 13 H 0.001118 0.000354 0.000843 0.035757 -0.096768 0.464977 14 H -0.001481 -0.000186 -0.017911 -0.022974 0.448971 -0.089626 15 H 0.003942 -0.019376 0.411760 -0.102191 -0.015432 -0.004426 16 H -0.049371 0.283418 -0.080960 0.002562 -0.012673 -0.001056 17 C -0.100035 -1.255357 -0.247010 -0.315731 -0.048685 0.037082 18 C -0.316012 -0.247010 -0.009549 -0.040413 -0.006069 -0.001841 19 C -0.297033 -0.315731 -0.040413 -0.158332 0.046815 0.032233 20 C 0.261602 -0.048685 -0.006069 0.046815 -0.022462 -0.007852 21 C -0.179390 0.037082 -0.001841 0.032233 -0.007852 -0.013738 22 C 0.032430 -0.005325 0.000099 0.000471 -0.000590 -0.000800 23 C -0.009227 0.009716 -0.000400 -0.000831 0.001061 0.000726 24 C 0.083599 -0.041716 -0.005730 -0.009665 0.002822 -0.001808 25 H -0.001715 0.000004 0.000006 0.000009 -0.000009 -0.000001 26 H -0.000088 -0.000003 0.000001 -0.000000 0.000000 0.000000 27 H 0.000076 0.000036 0.000000 0.000001 -0.000000 -0.000000 28 H 0.001118 0.000477 0.000005 -0.000016 0.000003 0.000031 29 H -0.001481 -0.006271 0.001709 -0.000332 -0.003406 0.001657 30 H 0.003942 -0.012192 -0.000549 -0.000096 -0.000090 -0.000006 31 H -0.049371 0.135549 0.008155 0.003027 0.001665 0.000036 32 O 0.234488 0.067734 -0.043489 -0.070098 -0.085064 0.057012 7 8 9 10 11 12 1 C 0.032430 -0.009227 0.083599 -0.001715 -0.000088 0.000076 2 C -0.031964 0.004102 -0.204349 0.002697 -0.000337 0.000284 3 C -0.064759 -0.219590 -0.155091 0.020938 0.000667 0.000790 4 C -0.621596 0.291542 -0.471453 -0.092140 0.019247 0.004273 5 C 0.563376 -0.316933 0.402283 -0.009692 -0.005556 0.006811 6 C -0.185243 0.268788 -0.912768 0.003358 0.017177 -0.047370 7 C 5.330516 0.322105 0.419146 0.016273 -0.064035 0.422976 8 C 0.322105 5.411479 0.039872 -0.040320 0.394395 -0.067262 9 C 0.419146 0.039872 6.643237 0.425648 -0.023649 0.014928 10 H 0.016273 -0.040320 0.425648 0.588576 -0.006555 -0.000411 11 H -0.064035 0.394395 -0.023649 -0.006555 0.589857 -0.005573 12 H 0.422976 -0.067262 0.014928 -0.000411 -0.005573 0.588868 13 H -0.086385 0.027825 -0.010344 0.000099 -0.000431 -0.005640 14 H 0.020024 -0.006316 0.000580 -0.000438 0.000107 -0.000350 15 H 0.000399 0.023157 0.026891 0.008470 -0.000093 -0.000005 16 H -0.000067 0.001945 0.012616 -0.000112 -0.000001 0.000000 17 C -0.005325 0.009716 -0.041716 0.000004 -0.000003 0.000036 18 C 0.000099 -0.000400 -0.005730 0.000006 0.000001 0.000000 19 C 0.000471 -0.000831 -0.009665 0.000009 -0.000000 0.000001 20 C -0.000590 0.001061 0.002822 -0.000009 0.000000 -0.000000 21 C -0.000800 0.000726 -0.001808 -0.000001 0.000000 -0.000000 22 C 0.000035 -0.000042 0.000363 0.000000 -0.000000 0.000000 23 C -0.000042 0.000035 -0.000375 -0.000000 -0.000000 -0.000000 24 C 0.000363 -0.000375 0.001837 -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H 0.000002 0.000001 -0.000005 0.000000 -0.000000 0.000000 29 H -0.000452 0.000112 -0.000205 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 31 H -0.000010 -0.000105 -0.001463 -0.000000 0.000000 -0.000000 32 O -0.008303 0.008464 -0.020575 0.000085 -0.000003 0.000018 13 14 15 16 17 18 1 C 0.001118 -0.001481 0.003942 -0.049371 -0.100035 -0.316012 2 C 0.000354 -0.000186 -0.019376 0.283418 -1.255357 -0.247010 3 C 0.000843 -0.017911 0.411760 -0.080960 -0.247010 -0.009549 4 C 0.035757 -0.022974 -0.102191 0.002562 -0.315731 -0.040413 5 C -0.096768 0.448971 -0.015432 -0.012673 -0.048685 -0.006069 6 C 0.464977 -0.089626 -0.004426 -0.001056 0.037082 -0.001841 7 C -0.086385 0.020024 0.000399 -0.000067 -0.005325 0.000099 8 C 0.027825 -0.006316 0.023157 0.001945 0.009716 -0.000400 9 C -0.010344 0.000580 0.026891 0.012616 -0.041716 -0.005730 10 H 0.000099 -0.000438 0.008470 -0.000112 0.000004 0.000006 11 H -0.000431 0.000107 -0.000093 -0.000001 -0.000003 0.000001 12 H -0.005640 -0.000350 -0.000005 0.000000 0.000036 0.000000 13 H 0.585490 -0.004256 0.000032 -0.000001 0.000477 0.000005 14 H -0.004256 0.517272 -0.000056 -0.000338 -0.006271 0.001709 15 H 0.000032 -0.000056 0.614888 -0.019284 -0.012192 -0.000549 16 H -0.000001 -0.000338 -0.019284 0.627525 0.135549 0.008155 17 C 0.000477 -0.006271 -0.012192 0.135549 6.974823 1.233280 18 C 0.000005 0.001709 -0.000549 0.008155 1.233280 6.139382 19 C -0.000016 -0.000332 -0.000096 0.003027 -0.212360 -0.445392 20 C 0.000003 -0.003406 -0.000090 0.001665 -0.058532 -0.144024 21 C 0.000031 0.001657 -0.000006 0.000036 0.211483 0.380060 22 C 0.000002 -0.000452 0.000000 -0.000010 -0.031964 -0.064759 23 C 0.000001 0.000112 0.000000 -0.000105 0.004102 -0.219590 24 C -0.000005 -0.000205 0.000004 -0.001463 -0.204349 -0.155091 25 H 0.000000 0.000000 0.000000 -0.000000 0.002697 0.020938 26 H -0.000000 0.000000 0.000000 0.000000 -0.000337 0.000667 27 H 0.000000 0.000000 0.000000 -0.000000 0.000284 0.000790 28 H -0.000000 -0.000006 -0.000000 -0.000000 0.000354 0.000843 29 H -0.000006 0.000443 -0.000000 0.000063 -0.000186 -0.017911 30 H -0.000000 -0.000000 -0.000002 -0.000026 -0.019376 0.411760 31 H -0.000000 0.000063 -0.000026 -0.002177 0.283418 -0.080960 32 O -0.000155 -0.004523 -0.001570 0.009049 0.067734 -0.043489 19 20 21 22 23 24 1 C -0.297033 0.261602 -0.179390 0.032430 -0.009227 0.083599 2 C -0.315731 -0.048685 0.037082 -0.005325 0.009716 -0.041716 3 C -0.040413 -0.006069 -0.001841 0.000099 -0.000400 -0.005730 4 C -0.158332 0.046815 0.032233 0.000471 -0.000831 -0.009665 5 C 0.046815 -0.022462 -0.007852 -0.000590 0.001061 0.002822 6 C 0.032233 -0.007852 -0.013738 -0.000800 0.000726 -0.001808 7 C 0.000471 -0.000590 -0.000800 0.000035 -0.000042 0.000363 8 C -0.000831 0.001061 0.000726 -0.000042 0.000035 -0.000375 9 C -0.009665 0.002822 -0.001808 0.000363 -0.000375 0.001837 10 H 0.000009 -0.000009 -0.000001 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000016 0.000003 0.000031 0.000002 0.000001 -0.000005 14 H -0.000332 -0.003406 0.001657 -0.000452 0.000112 -0.000205 15 H -0.000096 -0.000090 -0.000006 0.000000 0.000000 0.000004 16 H 0.003027 0.001665 0.000036 -0.000010 -0.000105 -0.001463 17 C -0.212360 -0.058532 0.211483 -0.031964 0.004102 -0.204349 18 C -0.445392 -0.144024 0.380060 -0.064759 -0.219590 -0.155091 19 C 7.038651 -0.171689 0.374656 -0.621596 0.291542 -0.471453 20 C -0.171689 7.194122 -1.474606 0.563376 -0.316933 0.402283 21 C 0.374656 -1.474606 7.325768 -0.185243 0.268788 -0.912768 22 C -0.621596 0.563376 -0.185243 5.330516 0.322105 0.419146 23 C 0.291542 -0.316933 0.268788 0.322105 5.411479 0.039872 24 C -0.471453 0.402283 -0.912768 0.419146 0.039872 6.643237 25 H -0.092140 -0.009692 0.003358 0.016273 -0.040320 0.425648 26 H 0.019247 -0.005556 0.017177 -0.064035 0.394395 -0.023649 27 H 0.004273 0.006811 -0.047370 0.422976 -0.067262 0.014928 28 H 0.035757 -0.096768 0.464977 -0.086385 0.027825 -0.010344 29 H -0.022974 0.448971 -0.089626 0.020024 -0.006316 0.000580 30 H -0.102191 -0.015432 -0.004426 0.000399 0.023157 0.026891 31 H 0.002562 -0.012673 -0.001056 -0.000067 0.001945 0.012616 32 O -0.070098 -0.085064 0.057012 -0.008303 0.008464 -0.020575 25 26 27 28 29 30 1 C -0.001715 -0.000088 0.000076 0.001118 -0.001481 0.003942 2 C 0.000004 -0.000003 0.000036 0.000477 -0.006271 -0.012192 3 C 0.000006 0.000001 0.000000 0.000005 0.001709 -0.000549 4 C 0.000009 -0.000000 0.000001 -0.000016 -0.000332 -0.000096 5 C -0.000009 0.000000 -0.000000 0.000003 -0.003406 -0.000090 6 C -0.000001 0.000000 -0.000000 0.000031 0.001657 -0.000006 7 C 0.000000 -0.000000 0.000000 0.000002 -0.000452 0.000000 8 C -0.000000 -0.000000 -0.000000 0.000001 0.000112 0.000000 9 C -0.000000 0.000000 0.000000 -0.000005 -0.000205 0.000004 10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 -0.000006 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000006 0.000443 -0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 0.000000 -0.000000 -0.000000 0.000063 -0.000026 17 C 0.002697 -0.000337 0.000284 0.000354 -0.000186 -0.019376 18 C 0.020938 0.000667 0.000790 0.000843 -0.017911 0.411760 19 C -0.092140 0.019247 0.004273 0.035757 -0.022974 -0.102191 20 C -0.009692 -0.005556 0.006811 -0.096768 0.448971 -0.015432 21 C 0.003358 0.017177 -0.047370 0.464977 -0.089626 -0.004426 22 C 0.016273 -0.064035 0.422976 -0.086385 0.020024 0.000399 23 C -0.040320 0.394395 -0.067262 0.027825 -0.006316 0.023157 24 C 0.425648 -0.023649 0.014928 -0.010344 0.000580 0.026891 25 H 0.588576 -0.006555 -0.000411 0.000099 -0.000438 0.008470 26 H -0.006555 0.589857 -0.005573 -0.000431 0.000107 -0.000093 27 H -0.000411 -0.005573 0.588868 -0.005640 -0.000350 -0.000005 28 H 0.000099 -0.000431 -0.005640 0.585490 -0.004256 0.000032 29 H -0.000438 0.000107 -0.000350 -0.004256 0.517272 -0.000056 30 H 0.008470 -0.000093 -0.000005 0.000032 -0.000056 0.614888 31 H -0.000112 -0.000001 0.000000 -0.000001 -0.000338 -0.019284 32 O 0.000085 -0.000003 0.000018 -0.000155 -0.004523 -0.001570 31 32 1 C -0.049371 0.234488 2 C 0.135549 0.067734 3 C 0.008155 -0.043489 4 C 0.003027 -0.070098 5 C 0.001665 -0.085064 6 C 0.000036 0.057012 7 C -0.000010 -0.008303 8 C -0.000105 0.008464 9 C -0.001463 -0.020575 10 H -0.000000 0.000085 11 H 0.000000 -0.000003 12 H -0.000000 0.000018 13 H -0.000000 -0.000155 14 H 0.000063 -0.004523 15 H -0.000026 -0.001570 16 H -0.002177 0.009049 17 C 0.283418 0.067734 18 C -0.080960 -0.043489 19 C 0.002562 -0.070098 20 C -0.012673 -0.085064 21 C -0.001056 0.057012 22 C -0.000067 -0.008303 23 C 0.001945 0.008464 24 C 0.012616 -0.020575 25 H -0.000112 0.000085 26 H -0.000001 -0.000003 27 H 0.000000 0.000018 28 H -0.000001 -0.000155 29 H -0.000338 -0.004523 30 H -0.019284 -0.001570 31 H 0.627525 0.009049 32 O 0.009049 8.433832 Mulliken charges: 1 1 C 0.601108 2 C -0.401612 3 C -0.398904 4 C 1.183095 5 C -0.449398 6 C -0.254515 7 C -0.058643 8 C -0.143923 9 C -0.214631 10 H 0.085232 11 H 0.084875 12 H 0.087550 13 H 0.086993 14 H 0.168187 15 H 0.085849 16 H 0.082033 17 C -0.401612 18 C -0.398904 19 C 1.183095 20 C -0.449398 21 C -0.254515 22 C -0.058643 23 C -0.143923 24 C -0.214631 25 H 0.085232 26 H 0.084875 27 H 0.087550 28 H 0.086993 29 H 0.168187 30 H 0.085849 31 H 0.082033 32 O -0.485485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.601108 2 C -0.319579 3 C -0.313055 4 C 1.183095 5 C -0.281211 6 C -0.167522 7 C 0.028907 8 C -0.059048 9 C -0.129399 17 C -0.319579 18 C -0.313055 19 C 1.183095 20 C -0.281211 21 C -0.167522 22 C 0.028907 23 C -0.059048 24 C -0.129399 32 O -0.485485 APT charges: 1 1 C 1.201149 2 C -0.671426 3 C 0.526101 4 C -0.189917 5 C -0.081014 6 C -0.101967 7 C -0.021739 8 C -0.063866 9 C 0.077696 10 H 0.034942 11 H 0.022837 12 H 0.029068 13 H 0.031048 14 H 0.145212 15 H 0.003950 16 H 0.008364 17 C -0.671426 18 C 0.526101 19 C -0.189917 20 C -0.081014 21 C -0.101967 22 C -0.021739 23 C -0.063866 24 C 0.077696 25 H 0.034942 26 H 0.022837 27 H 0.029068 28 H 0.031048 29 H 0.145212 30 H 0.003950 31 H 0.008364 32 O -0.699732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.201149 2 C -0.663061 3 C 0.530051 4 C -0.189917 5 C 0.064198 6 C -0.070918 7 C 0.007329 8 C -0.041028 9 C 0.112638 17 C -0.663061 18 C 0.530051 19 C -0.189917 20 C 0.064198 21 C -0.070918 22 C 0.007329 23 C -0.041028 24 C 0.112638 32 O -0.699732 Electronic spatial extent (au): = 7260.3339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.1527 Tot= 1.1527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.0235 YY= -83.5287 ZZ= -91.4045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7046 YY= 12.7902 ZZ= 4.9144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.9029 XYY= 0.0000 XXY= -0.0000 XXZ= -0.4338 XZZ= 0.0000 YZZ= -0.0000 YYZ= 6.4815 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.6600 YYYY= -7737.6267 ZZZZ= -1287.1637 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1656.4744 XXZZ= -287.0428 YYZZ= -1505.0407 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.093635641248D+03 E-N=-3.887790046857D+03 KE= 7.285234831889D+02 Symmetry A1 KE= 4.016635379522D+02 Symmetry A2 KE= 8.566783163891D+00 Symmetry B1 KE= 1.225123090198D+01 Symmetry B2 KE= 3.060419311709D+02 Exact polarizability: 108.905 0.000 404.456 -0.000 0.000 229.075 Approx polarizability: 177.552 0.000 550.867 -0.000 -0.000 397.017 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3088 -2.2638 -1.7901 -0.0008 0.0004 0.0020 Low frequencies --- 9.1291 17.3607 30.2251 Diagonal vibrational polarizability: 457.7513335 35.5239910 3.7176945 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 B1 A2 A2 Frequencies -- 8.8502 17.3566 30.2249 Red. masses -- 4.9416 3.8712 4.1477 Frc consts -- 0.0002 0.0007 0.0022 IR Inten -- 1.1966 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.07 0.00 -0.00 -0.11 0.00 -0.00 0.15 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.15 0.00 -0.00 0.18 -0.00 0.00 4 6 -0.01 0.00 0.00 -0.06 -0.00 0.00 0.10 -0.00 -0.00 5 6 0.12 0.00 0.00 0.11 -0.00 -0.00 0.18 0.00 0.00 6 6 0.09 0.00 -0.00 0.21 -0.00 0.00 0.09 0.00 -0.00 7 6 -0.09 0.00 -0.00 0.12 -0.00 0.00 -0.09 0.00 -0.00 8 6 -0.22 0.00 -0.00 -0.05 -0.00 0.00 -0.17 0.00 -0.00 9 6 -0.18 0.00 -0.00 -0.14 -0.00 0.00 -0.07 -0.00 -0.00 10 1 -0.29 0.00 -0.00 -0.27 0.00 0.00 -0.12 -0.00 -0.00 11 1 -0.36 0.00 -0.00 -0.12 -0.00 0.00 -0.30 0.00 -0.00 12 1 -0.11 0.00 -0.00 0.19 -0.00 0.00 -0.16 0.00 -0.00 13 1 0.20 0.00 0.00 0.34 -0.00 0.00 0.16 0.00 -0.00 14 1 0.26 0.00 0.00 0.17 -0.00 -0.00 0.30 0.00 0.00 15 1 -0.07 0.00 0.00 -0.26 0.00 -0.00 0.26 -0.00 -0.00 16 1 0.04 0.00 -0.00 -0.19 0.00 -0.00 0.22 -0.00 0.00 17 6 0.07 0.00 0.00 0.11 -0.00 -0.00 -0.15 0.00 0.00 18 6 0.00 0.00 0.00 0.15 -0.00 -0.00 -0.18 0.00 0.00 19 6 -0.01 -0.00 0.00 0.06 0.00 -0.00 -0.10 -0.00 -0.00 20 6 0.12 -0.00 0.00 -0.11 0.00 -0.00 -0.18 -0.00 -0.00 21 6 0.09 -0.00 0.00 -0.21 0.00 0.00 -0.09 -0.00 -0.00 22 6 -0.09 -0.00 -0.00 -0.12 0.00 0.00 0.09 -0.00 -0.00 23 6 -0.22 -0.00 -0.00 0.05 0.00 0.00 0.17 -0.00 -0.00 24 6 -0.18 -0.00 -0.00 0.14 0.00 0.00 0.07 0.00 -0.00 25 1 -0.29 -0.00 -0.00 0.27 -0.00 0.00 0.12 0.00 -0.00 26 1 -0.36 -0.00 -0.00 0.12 0.00 0.00 0.30 0.00 -0.00 27 1 -0.11 -0.00 -0.00 -0.19 0.00 0.00 0.16 -0.00 -0.00 28 1 0.20 -0.00 0.00 -0.34 0.00 -0.00 -0.16 -0.00 -0.00 29 1 0.26 -0.00 0.00 -0.17 0.00 -0.00 -0.30 -0.00 0.00 30 1 -0.07 0.00 0.00 0.26 -0.00 -0.00 -0.26 0.00 -0.00 31 1 0.04 -0.00 0.00 0.19 -0.00 -0.00 -0.22 0.00 0.00 32 8 0.27 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 5 6 B1 A1 B1 Frequencies -- 55.6604 59.5859 150.3538 Red. masses -- 6.7875 5.8599 4.2565 Frc consts -- 0.0124 0.0123 0.0567 IR Inten -- 3.6779 0.0744 2.7039 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 -0.00 0.00 0.15 0.13 0.00 -0.00 2 6 -0.09 0.00 -0.00 -0.00 -0.01 0.12 0.19 0.00 -0.00 3 6 -0.12 0.00 -0.00 -0.00 0.00 0.05 -0.03 0.00 -0.00 4 6 -0.06 0.00 -0.00 -0.00 0.08 0.00 -0.17 0.00 -0.00 5 6 -0.16 -0.00 -0.00 -0.00 0.15 0.03 -0.15 -0.00 -0.00 6 6 -0.14 -0.00 -0.00 0.00 0.22 -0.03 0.03 -0.00 -0.00 7 6 0.01 -0.00 0.00 0.00 0.21 -0.11 0.16 -0.00 0.00 8 6 0.12 -0.00 0.00 0.00 0.13 -0.14 0.04 -0.00 0.00 9 6 0.07 0.00 -0.00 -0.00 0.07 -0.08 -0.14 0.00 -0.00 10 1 0.14 0.00 0.00 -0.00 0.00 -0.11 -0.20 0.00 0.00 11 1 0.24 -0.00 0.00 0.00 0.12 -0.20 0.10 -0.00 0.00 12 1 0.04 -0.00 0.00 0.00 0.25 -0.15 0.35 -0.00 0.00 13 1 -0.22 -0.00 -0.00 0.00 0.28 -0.00 0.09 -0.00 -0.00 14 1 -0.22 -0.00 -0.00 -0.00 0.15 0.09 -0.21 -0.00 -0.00 15 1 -0.24 0.00 -0.00 -0.00 -0.05 0.01 0.00 0.00 -0.00 16 1 -0.22 0.00 -0.00 -0.00 -0.05 0.13 0.36 0.00 -0.00 17 6 -0.09 0.00 0.00 0.00 0.01 0.12 0.19 0.00 0.00 18 6 -0.12 -0.00 0.00 0.00 -0.00 0.05 -0.03 0.00 0.00 19 6 -0.06 -0.00 -0.00 0.00 -0.08 0.00 -0.17 0.00 0.00 20 6 -0.16 -0.00 -0.00 0.00 -0.15 0.03 -0.15 -0.00 0.00 21 6 -0.14 -0.00 -0.00 -0.00 -0.22 -0.03 0.03 -0.00 0.00 22 6 0.01 -0.00 -0.00 -0.00 -0.21 -0.11 0.16 -0.00 -0.00 23 6 0.12 -0.00 -0.00 0.00 -0.13 -0.14 0.04 -0.00 -0.00 24 6 0.07 -0.00 -0.00 0.00 -0.07 -0.08 -0.14 0.00 0.00 25 1 0.14 -0.00 -0.00 0.00 -0.00 -0.11 -0.20 0.00 -0.00 26 1 0.24 0.00 0.00 0.00 -0.12 -0.20 0.10 -0.00 -0.00 27 1 0.04 0.00 -0.00 -0.00 -0.25 -0.15 0.35 -0.00 -0.00 28 1 -0.22 -0.00 -0.00 -0.00 -0.28 -0.00 0.09 -0.00 0.00 29 1 -0.22 -0.00 -0.00 0.00 -0.15 0.09 -0.21 -0.00 0.00 30 1 -0.24 0.00 -0.00 0.00 0.05 0.01 0.00 0.00 0.00 31 1 -0.22 0.00 0.00 0.00 0.05 0.13 0.36 0.00 0.00 32 8 0.49 0.00 0.00 -0.00 0.00 0.15 -0.05 0.00 -0.00 7 8 9 B2 A2 A1 Frequencies -- 150.4887 179.3598 216.5426 Red. masses -- 4.8075 3.6114 5.6483 Frc consts -- 0.0641 0.0685 0.1560 IR Inten -- 1.7026 0.0000 0.8508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.00 0.00 -0.00 -0.00 0.26 2 6 0.00 -0.07 0.05 0.18 -0.00 0.00 -0.00 -0.04 0.17 3 6 -0.00 -0.09 0.14 0.07 -0.00 -0.00 -0.00 0.01 -0.05 4 6 -0.00 -0.07 0.13 -0.14 -0.00 -0.00 -0.00 0.07 -0.12 5 6 -0.00 0.05 0.18 -0.14 -0.00 -0.00 0.00 -0.03 -0.17 6 6 0.00 0.16 0.10 0.02 -0.00 -0.00 0.00 -0.13 -0.10 7 6 0.00 0.15 -0.03 0.15 -0.00 -0.00 -0.00 -0.12 -0.01 8 6 0.00 0.03 -0.07 0.02 -0.00 -0.00 0.00 -0.02 0.03 9 6 -0.00 -0.08 0.02 -0.14 -0.00 -0.00 0.00 0.08 -0.05 10 1 -0.00 -0.18 -0.02 -0.19 -0.00 -0.00 0.00 0.15 -0.02 11 1 0.00 0.01 -0.18 0.07 -0.00 -0.00 0.00 -0.00 0.13 12 1 0.00 0.22 -0.09 0.33 -0.00 -0.00 -0.00 -0.18 0.04 13 1 0.00 0.26 0.14 0.08 -0.00 -0.00 0.00 -0.21 -0.13 14 1 -0.00 0.06 0.28 -0.17 -0.00 0.00 -0.00 -0.04 -0.26 15 1 0.00 -0.07 0.16 0.21 -0.00 -0.00 -0.00 -0.10 -0.13 16 1 0.00 -0.00 0.04 0.39 -0.00 0.00 -0.00 -0.18 0.20 17 6 0.00 -0.07 -0.05 -0.18 0.00 0.00 0.00 0.04 0.17 18 6 -0.00 -0.09 -0.14 -0.07 0.00 -0.00 0.00 -0.01 -0.05 19 6 -0.00 -0.07 -0.13 0.14 0.00 -0.00 -0.00 -0.07 -0.12 20 6 -0.00 0.05 -0.18 0.14 0.00 -0.00 -0.00 0.03 -0.17 21 6 0.00 0.16 -0.10 -0.02 0.00 -0.00 0.00 0.13 -0.10 22 6 0.00 0.15 0.03 -0.15 0.00 -0.00 0.00 0.12 -0.01 23 6 0.00 0.03 0.07 -0.02 0.00 -0.00 -0.00 0.02 0.03 24 6 -0.00 -0.08 -0.02 0.14 0.00 -0.00 -0.00 -0.08 -0.05 25 1 -0.00 -0.18 0.02 0.19 0.00 -0.00 -0.00 -0.15 -0.02 26 1 0.00 0.01 0.18 -0.07 0.00 -0.00 -0.00 0.00 0.13 27 1 0.00 0.22 0.09 -0.33 0.00 -0.00 0.00 0.18 0.04 28 1 0.00 0.26 -0.14 -0.08 0.00 -0.00 0.00 0.21 -0.13 29 1 -0.00 0.06 -0.28 0.17 0.00 0.00 -0.00 0.04 -0.26 30 1 0.00 -0.07 -0.16 -0.21 0.00 -0.00 0.00 0.10 -0.13 31 1 0.00 -0.00 -0.04 -0.39 0.00 0.00 0.00 0.18 0.20 32 8 -0.00 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 0.26 10 11 12 A1 B2 B1 Frequencies -- 232.9257 282.3400 331.6891 Red. masses -- 5.6479 9.6481 3.4020 Frc consts -- 0.1805 0.4531 0.2205 IR Inten -- 0.2735 7.4755 0.3638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.11 0.00 0.21 -0.00 -0.17 0.00 -0.00 2 6 0.00 0.09 -0.06 0.00 0.05 -0.20 -0.12 0.00 -0.00 3 6 0.00 0.12 -0.04 -0.00 -0.01 -0.06 0.21 0.00 -0.00 4 6 -0.00 0.19 -0.05 0.00 -0.15 0.05 0.03 -0.00 0.00 5 6 -0.00 0.12 -0.08 0.00 -0.07 0.09 -0.10 -0.00 0.00 6 6 0.00 0.03 -0.00 0.00 -0.01 0.05 -0.01 0.00 0.00 7 6 0.00 0.04 0.12 -0.00 -0.02 -0.02 0.10 -0.00 -0.00 8 6 -0.00 0.13 0.15 0.00 -0.11 -0.05 -0.07 -0.00 -0.00 9 6 -0.00 0.22 0.07 0.00 -0.16 0.01 -0.06 -0.00 0.00 10 1 -0.00 0.31 0.10 0.00 -0.21 -0.01 -0.10 -0.00 -0.00 11 1 -0.00 0.15 0.23 0.00 -0.12 -0.12 -0.12 -0.00 -0.00 12 1 0.00 -0.02 0.17 -0.00 0.03 -0.06 0.24 0.00 -0.00 13 1 0.00 -0.07 -0.04 -0.00 0.04 0.07 0.01 0.00 0.00 14 1 -0.00 0.11 -0.15 0.00 -0.04 0.18 -0.15 -0.00 0.00 15 1 0.00 0.10 -0.06 -0.00 0.12 0.03 0.53 0.00 0.00 16 1 0.00 0.13 -0.07 -0.00 0.04 -0.20 -0.05 0.00 -0.00 17 6 -0.00 -0.09 -0.06 0.00 0.05 0.20 -0.12 0.00 0.00 18 6 -0.00 -0.12 -0.04 -0.00 -0.01 0.06 0.21 0.00 0.00 19 6 0.00 -0.19 -0.05 -0.00 -0.15 -0.05 0.03 -0.00 -0.00 20 6 0.00 -0.12 -0.08 0.00 -0.07 -0.09 -0.10 -0.00 -0.00 21 6 -0.00 -0.03 -0.00 -0.00 -0.01 -0.05 -0.01 -0.00 -0.00 22 6 -0.00 -0.04 0.12 -0.00 -0.02 0.02 0.10 -0.00 0.00 23 6 0.00 -0.13 0.15 0.00 -0.11 0.05 -0.07 -0.00 0.00 24 6 0.00 -0.22 0.07 0.00 -0.16 -0.01 -0.06 -0.00 0.00 25 1 0.00 -0.31 0.10 0.00 -0.21 0.01 -0.10 -0.00 0.00 26 1 0.00 -0.15 0.23 0.00 -0.12 0.12 -0.12 -0.00 0.00 27 1 -0.00 0.02 0.17 -0.00 0.03 0.06 0.24 0.00 0.00 28 1 -0.00 0.07 -0.04 -0.00 0.04 -0.07 0.01 -0.00 -0.00 29 1 0.00 -0.11 -0.15 0.00 -0.04 -0.18 -0.15 -0.00 -0.00 30 1 -0.00 -0.10 -0.06 -0.00 0.12 -0.03 0.53 0.00 0.00 31 1 -0.00 -0.13 -0.07 0.00 0.04 0.20 -0.05 0.00 0.00 32 8 -0.00 -0.00 -0.11 -0.00 0.59 -0.00 0.10 0.00 -0.00 13 14 15 A2 B1 A2 Frequencies -- 393.0246 415.6002 419.3298 Red. masses -- 3.3065 2.9187 3.0081 Frc consts -- 0.3009 0.2970 0.3116 IR Inten -- 0.0000 0.0838 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.16 0.00 -0.00 0.01 0.00 -0.00 0.08 -0.00 -0.00 3 6 -0.14 0.00 -0.00 -0.03 0.00 0.00 -0.08 -0.00 0.00 4 6 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.00 -0.00 5 6 0.14 0.00 0.00 -0.14 0.00 0.00 -0.09 -0.00 -0.00 6 6 -0.04 0.00 0.00 0.16 0.00 0.00 0.16 -0.00 -0.00 7 6 -0.09 0.00 0.00 -0.03 0.00 -0.00 -0.08 -0.00 0.00 8 6 0.14 0.00 0.00 -0.13 0.00 0.00 -0.07 -0.00 -0.00 9 6 -0.03 0.00 0.00 0.16 0.00 0.00 0.16 -0.00 -0.00 10 1 -0.05 0.00 0.00 0.37 -0.00 0.00 0.39 -0.00 -0.00 11 1 0.31 0.00 0.00 -0.27 0.00 0.00 -0.14 -0.00 -0.00 12 1 -0.20 0.00 0.00 -0.06 0.00 -0.00 -0.17 -0.00 0.00 13 1 -0.08 0.00 -0.00 0.34 0.00 0.00 0.37 0.00 -0.00 14 1 0.32 0.00 0.00 -0.29 -0.00 0.00 -0.17 -0.00 -0.00 15 1 -0.30 0.00 -0.00 -0.02 0.00 0.00 -0.08 -0.00 -0.00 16 1 0.24 -0.00 -0.00 0.04 0.00 -0.00 0.19 -0.00 0.00 17 6 -0.16 0.00 0.00 0.01 -0.00 0.00 -0.08 0.00 -0.00 18 6 0.14 0.00 0.00 -0.03 -0.00 0.00 0.08 0.00 -0.00 19 6 0.09 -0.00 0.00 -0.03 -0.00 0.00 0.09 0.00 -0.00 20 6 -0.14 -0.00 0.00 -0.14 0.00 0.00 0.09 -0.00 0.00 21 6 0.04 -0.00 -0.00 0.16 0.00 -0.00 -0.16 -0.00 0.00 22 6 0.09 -0.00 0.00 -0.03 -0.00 -0.00 0.08 0.00 0.00 23 6 -0.14 -0.00 0.00 -0.13 -0.00 -0.00 0.07 0.00 0.00 24 6 0.03 -0.00 0.00 0.16 -0.00 0.00 -0.16 -0.00 -0.00 25 1 0.05 -0.00 0.00 0.37 0.00 0.00 -0.39 0.00 -0.00 26 1 -0.31 -0.00 0.00 -0.27 -0.00 -0.00 0.14 0.00 0.00 27 1 0.20 0.00 0.00 -0.06 0.00 0.00 0.17 -0.00 -0.00 28 1 0.08 -0.00 0.00 0.34 -0.00 0.00 -0.37 0.00 -0.00 29 1 -0.32 -0.00 -0.00 -0.29 -0.00 -0.00 0.17 0.00 0.00 30 1 0.30 0.00 0.00 -0.02 -0.00 0.00 0.08 0.00 -0.00 31 1 -0.24 0.00 0.00 0.04 -0.00 -0.00 -0.19 0.00 0.00 32 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 17 18 B2 B1 A2 Frequencies -- 445.9641 481.3196 523.5809 Red. masses -- 6.0655 2.5607 2.6519 Frc consts -- 0.7108 0.3495 0.4283 IR Inten -- 29.4388 20.4368 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.16 0.00 0.11 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.23 0.09 0.01 0.00 0.00 0.14 -0.00 0.00 3 6 -0.00 0.19 0.08 -0.03 0.00 0.00 -0.11 -0.00 -0.00 4 6 -0.00 -0.02 0.10 0.18 0.00 0.00 0.15 -0.00 -0.00 5 6 0.00 -0.13 0.05 -0.03 -0.00 -0.00 -0.01 0.00 -0.00 6 6 0.00 -0.07 -0.02 -0.07 -0.00 -0.00 -0.06 0.00 0.00 7 6 -0.00 -0.07 -0.16 0.12 -0.00 -0.00 0.10 0.00 0.00 8 6 0.00 -0.04 -0.14 -0.09 0.00 -0.00 -0.09 -0.00 0.00 9 6 0.00 -0.08 -0.05 0.00 -0.00 -0.00 0.04 0.00 0.00 10 1 0.00 -0.21 -0.10 -0.14 -0.00 -0.00 -0.08 0.00 0.00 11 1 0.00 -0.04 -0.14 -0.28 0.00 -0.00 -0.28 -0.00 0.00 12 1 -0.00 -0.05 -0.18 0.21 -0.00 -0.00 0.15 0.00 0.00 13 1 0.00 0.06 0.03 -0.23 0.00 -0.00 -0.21 -0.00 -0.00 14 1 0.00 -0.14 0.02 -0.21 -0.00 -0.00 -0.18 0.00 0.00 15 1 0.00 0.24 0.12 -0.35 0.00 0.00 -0.48 -0.00 -0.00 16 1 0.00 0.24 0.09 -0.26 0.00 0.00 -0.06 -0.00 0.00 17 6 0.00 0.23 -0.09 0.01 0.00 0.00 -0.14 0.00 -0.00 18 6 -0.00 0.19 -0.08 -0.03 0.00 0.00 0.11 0.00 -0.00 19 6 -0.00 -0.02 -0.10 0.18 -0.00 0.00 -0.15 0.00 -0.00 20 6 0.00 -0.13 -0.05 -0.03 0.00 0.00 0.01 -0.00 -0.00 21 6 0.00 -0.07 0.02 -0.07 0.00 0.00 0.06 -0.00 0.00 22 6 -0.00 -0.07 0.16 0.12 0.00 -0.00 -0.10 -0.00 0.00 23 6 0.00 -0.04 0.14 -0.09 -0.00 -0.00 0.09 0.00 0.00 24 6 0.00 -0.08 0.05 0.00 -0.00 -0.00 -0.04 0.00 0.00 25 1 0.00 -0.21 0.10 -0.14 0.00 -0.00 0.08 -0.00 0.00 26 1 0.00 -0.04 0.14 -0.28 -0.00 0.00 0.28 0.00 -0.00 27 1 -0.00 -0.05 0.18 0.21 0.00 -0.00 -0.15 -0.00 0.00 28 1 0.00 0.06 -0.03 -0.23 -0.00 -0.00 0.21 0.00 -0.00 29 1 -0.00 -0.14 -0.02 -0.21 -0.00 0.00 0.18 -0.00 0.00 30 1 -0.00 0.24 -0.12 -0.35 0.00 -0.00 0.48 0.00 -0.00 31 1 0.00 0.24 -0.09 -0.26 0.00 0.00 0.06 0.00 -0.00 32 8 0.00 -0.16 0.00 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 19 20 21 A1 B2 A1 Frequencies -- 550.5050 555.7492 632.8283 Red. masses -- 5.9676 7.0634 6.3417 Frc consts -- 1.0655 1.2854 1.4963 IR Inten -- 4.7948 1.3232 0.5774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 0.00 -0.07 -0.00 0.00 -0.00 -0.04 2 6 0.00 0.13 0.10 0.00 -0.08 0.18 -0.00 -0.05 -0.00 3 6 -0.00 0.11 0.23 -0.00 -0.10 0.28 0.00 -0.08 0.06 4 6 0.00 0.11 0.13 -0.00 0.13 0.06 0.00 0.10 -0.05 5 6 0.00 -0.10 0.02 -0.00 0.00 -0.03 -0.00 0.21 0.03 6 6 -0.00 -0.11 -0.02 0.00 -0.11 0.00 0.00 -0.03 0.23 7 6 0.00 -0.13 -0.17 -0.00 -0.13 -0.09 -0.00 -0.09 0.05 8 6 -0.00 0.06 -0.10 0.00 0.03 -0.05 0.00 -0.21 -0.04 9 6 0.00 0.09 -0.07 -0.00 0.13 -0.11 -0.00 0.05 -0.23 10 1 -0.00 -0.06 -0.13 -0.00 0.07 -0.14 -0.00 0.15 -0.19 11 1 -0.00 0.08 0.04 0.00 0.06 0.13 0.00 -0.18 0.12 12 1 0.00 -0.15 -0.15 -0.00 -0.14 -0.08 -0.00 0.12 -0.12 13 1 -0.00 0.01 0.03 -0.00 -0.08 0.01 0.00 -0.14 0.19 14 1 -0.00 -0.13 -0.15 -0.00 -0.02 -0.21 -0.00 0.19 -0.12 15 1 -0.00 0.12 0.24 -0.00 -0.20 0.21 -0.00 -0.13 0.03 16 1 0.00 0.30 0.06 -0.00 0.11 0.15 -0.00 -0.00 -0.01 17 6 -0.00 -0.13 0.10 0.00 -0.08 -0.18 -0.00 0.05 -0.00 18 6 0.00 -0.11 0.23 -0.00 -0.10 -0.28 0.00 0.08 0.06 19 6 -0.00 -0.11 0.13 0.00 0.13 -0.06 -0.00 -0.10 -0.05 20 6 0.00 0.10 0.02 -0.00 0.00 0.03 -0.00 -0.21 0.03 21 6 0.00 0.11 -0.02 -0.00 -0.11 -0.00 -0.00 0.03 0.23 22 6 -0.00 0.13 -0.17 0.00 -0.13 0.09 0.00 0.09 0.05 23 6 0.00 -0.06 -0.10 -0.00 0.03 0.05 -0.00 0.21 -0.04 24 6 -0.00 -0.09 -0.07 0.00 0.13 0.11 0.00 -0.05 -0.23 25 1 -0.00 0.06 -0.13 -0.00 0.07 0.14 0.00 -0.15 -0.19 26 1 0.00 -0.08 0.04 -0.00 0.06 -0.13 -0.00 0.18 0.12 27 1 -0.00 0.15 -0.15 0.00 -0.14 0.08 0.00 -0.12 -0.12 28 1 0.00 -0.01 0.03 -0.00 -0.08 -0.01 0.00 0.14 0.19 29 1 0.00 0.13 -0.15 -0.00 -0.02 0.21 0.00 -0.19 -0.12 30 1 0.00 -0.12 0.24 -0.00 -0.20 -0.21 -0.00 0.13 0.03 31 1 0.00 -0.30 0.06 -0.00 0.11 -0.15 -0.00 0.00 -0.01 32 8 0.00 -0.00 -0.09 0.00 0.28 -0.00 -0.00 -0.00 -0.05 22 23 24 B2 A1 B1 Frequencies -- 638.4391 678.6637 689.6978 Red. masses -- 6.4861 6.3952 2.6720 Frc consts -- 1.5577 1.7354 0.7489 IR Inten -- 0.8317 0.4468 10.2616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.00 0.00 -0.00 0.11 0.16 0.00 -0.00 2 6 0.00 0.03 -0.01 -0.00 0.23 0.00 -0.03 -0.00 -0.00 3 6 -0.00 0.03 -0.04 0.00 0.31 -0.21 0.10 -0.00 0.00 4 6 0.00 0.07 -0.06 0.00 -0.00 -0.00 0.05 0.00 0.00 5 6 0.00 0.21 0.05 -0.00 0.01 0.07 -0.10 -0.00 -0.00 6 6 0.00 -0.01 0.25 0.00 0.01 0.11 0.10 -0.00 -0.00 7 6 -0.00 -0.07 0.06 -0.00 -0.01 -0.01 -0.10 0.00 0.00 8 6 0.00 -0.25 -0.04 0.00 -0.12 -0.04 0.10 0.00 0.00 9 6 -0.00 -0.00 -0.22 -0.00 -0.08 -0.03 -0.09 0.00 0.00 10 1 -0.00 0.10 -0.17 -0.00 -0.08 -0.03 -0.20 0.00 0.00 11 1 -0.00 -0.24 0.06 0.00 -0.13 -0.08 0.15 0.00 0.00 12 1 -0.00 0.18 -0.13 -0.00 0.11 -0.11 -0.25 -0.00 0.00 13 1 -0.00 -0.12 0.21 0.00 0.04 0.12 0.16 -0.00 -0.00 14 1 -0.00 0.20 -0.05 -0.00 0.02 0.11 -0.18 -0.00 -0.00 15 1 -0.00 0.02 -0.05 -0.00 0.37 -0.16 -0.16 -0.00 0.00 16 1 -0.00 0.01 -0.00 -0.00 0.09 0.02 -0.47 -0.00 -0.00 17 6 -0.00 0.03 0.01 -0.00 -0.23 0.00 -0.03 0.00 0.00 18 6 -0.00 0.03 0.04 0.00 -0.31 -0.21 0.10 0.00 0.00 19 6 -0.00 0.07 0.06 0.00 0.00 -0.00 0.05 0.00 0.00 20 6 0.00 0.21 -0.05 -0.00 -0.01 0.07 -0.10 0.00 -0.00 21 6 -0.00 -0.01 -0.25 0.00 -0.01 0.11 0.10 0.00 -0.00 22 6 0.00 -0.07 -0.06 -0.00 0.01 -0.01 -0.10 -0.00 0.00 23 6 0.00 -0.25 0.04 0.00 0.12 -0.04 0.10 -0.00 0.00 24 6 0.00 -0.00 0.22 -0.00 0.08 -0.03 -0.09 -0.00 0.00 25 1 -0.00 0.10 0.17 -0.00 0.08 -0.03 -0.20 -0.00 0.00 26 1 -0.00 -0.24 -0.06 0.00 0.13 -0.08 0.15 -0.00 0.00 27 1 -0.00 0.18 0.13 -0.00 -0.11 -0.11 -0.25 0.00 0.00 28 1 -0.00 -0.12 -0.21 0.00 -0.04 0.12 0.16 0.00 -0.00 29 1 -0.00 0.20 0.05 -0.00 -0.02 0.11 -0.18 0.00 -0.00 30 1 0.00 0.02 0.05 -0.00 -0.37 -0.16 -0.16 0.00 0.00 31 1 0.00 0.01 0.00 -0.00 -0.09 0.02 -0.47 0.00 -0.00 32 8 -0.00 -0.06 -0.00 -0.00 0.00 0.11 -0.05 -0.00 -0.00 25 26 27 A2 B1 A2 Frequencies -- 700.8873 711.6607 729.6023 Red. masses -- 1.9947 1.3452 1.2560 Frc consts -- 0.5773 0.4014 0.3939 IR Inten -- 0.0000 82.7561 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.09 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.04 -0.00 -0.00 3 6 -0.02 -0.00 0.00 0.05 -0.00 0.00 -0.05 -0.00 0.00 4 6 -0.08 0.00 -0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 5 6 0.08 0.00 -0.00 0.01 0.00 0.00 0.04 -0.00 -0.00 6 6 -0.11 -0.00 0.00 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 8 6 -0.11 0.00 0.00 -0.06 0.00 -0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.00 0.00 0.00 -0.00 0.04 0.00 -0.00 10 1 0.38 0.00 -0.00 0.33 0.00 -0.00 -0.17 0.00 -0.00 11 1 0.09 0.00 0.00 0.26 0.00 0.00 -0.29 0.00 0.00 12 1 0.42 -0.00 0.00 0.36 -0.00 -0.00 -0.22 -0.00 0.00 13 1 0.06 -0.00 -0.00 0.22 0.00 0.00 -0.27 -0.00 0.00 14 1 0.31 0.00 -0.00 0.24 0.00 -0.00 -0.10 -0.00 -0.00 15 1 0.10 -0.00 0.00 -0.10 -0.00 0.00 0.28 -0.00 0.00 16 1 0.13 -0.00 -0.00 -0.25 -0.00 -0.00 0.40 0.00 -0.00 17 6 0.02 0.00 -0.00 -0.02 0.00 0.00 0.04 0.00 -0.00 18 6 0.02 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 19 6 0.08 -0.00 -0.00 -0.04 0.00 -0.00 0.02 0.00 0.00 20 6 -0.08 -0.00 -0.00 0.01 0.00 -0.00 -0.04 0.00 -0.00 21 6 0.11 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.00 -0.00 23 6 0.11 -0.00 0.00 -0.06 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.00 0.00 25 1 -0.38 -0.00 -0.00 0.33 -0.00 0.00 0.17 -0.00 0.00 26 1 -0.09 -0.00 0.00 0.26 0.00 -0.00 0.29 -0.00 0.00 27 1 -0.42 -0.00 0.00 0.36 0.00 0.00 0.22 0.00 -0.00 28 1 -0.06 0.00 -0.00 0.22 -0.00 -0.00 0.27 -0.00 -0.00 29 1 -0.31 -0.00 -0.00 0.24 0.00 0.00 0.10 0.00 -0.00 30 1 -0.10 0.00 0.00 -0.10 0.00 -0.00 -0.28 0.00 0.00 31 1 -0.13 0.00 -0.00 -0.25 0.00 0.00 -0.40 0.00 -0.00 32 8 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 28 29 30 B2 A1 B1 Frequencies -- 748.5291 790.1330 794.4332 Red. masses -- 6.0474 5.4333 2.4280 Frc consts -- 1.9963 1.9985 0.9029 IR Inten -- 4.6092 0.3187 32.7898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 -0.00 0.00 0.07 0.17 0.00 0.00 2 6 0.00 0.05 0.27 0.00 -0.09 -0.15 -0.06 -0.00 -0.00 3 6 0.00 0.04 0.05 -0.00 -0.05 -0.15 0.07 -0.00 -0.00 4 6 0.00 -0.06 -0.08 0.00 0.03 0.04 -0.16 0.00 0.00 5 6 -0.00 0.07 -0.13 -0.00 -0.09 0.14 0.05 -0.00 0.00 6 6 0.00 0.08 -0.14 0.00 -0.07 0.16 -0.01 -0.00 0.00 7 6 -0.00 0.09 0.12 -0.00 -0.08 -0.10 0.09 -0.00 -0.00 8 6 -0.00 -0.17 0.04 0.00 0.18 -0.03 -0.00 0.00 -0.00 9 6 -0.00 -0.16 0.05 -0.00 0.14 -0.03 0.06 0.00 -0.00 10 1 0.00 -0.06 0.09 0.00 0.06 -0.06 -0.01 0.00 -0.00 11 1 0.00 -0.21 -0.19 0.00 0.22 0.18 -0.39 0.00 0.00 12 1 0.00 0.10 0.11 0.00 -0.08 -0.10 -0.34 -0.00 -0.00 13 1 0.00 -0.12 -0.23 0.00 0.15 0.25 -0.34 0.00 0.00 14 1 0.00 0.10 -0.00 -0.00 -0.10 0.07 0.04 -0.00 0.00 15 1 -0.00 -0.07 -0.02 -0.00 -0.02 -0.13 0.07 -0.00 -0.00 16 1 -0.00 0.08 0.27 0.00 -0.24 -0.12 -0.21 -0.00 -0.00 17 6 0.00 0.05 -0.27 0.00 0.09 -0.15 -0.06 0.00 -0.00 18 6 0.00 0.04 -0.05 -0.00 0.05 -0.15 0.07 0.00 -0.00 19 6 0.00 -0.06 0.08 0.00 -0.03 0.04 -0.16 -0.00 0.00 20 6 -0.00 0.07 0.13 -0.00 0.09 0.14 0.05 0.00 0.00 21 6 0.00 0.08 0.14 0.00 0.07 0.16 -0.01 0.00 0.00 22 6 -0.00 0.09 -0.12 -0.00 0.08 -0.10 0.09 0.00 -0.00 23 6 0.00 -0.17 -0.04 0.00 -0.18 -0.03 -0.00 -0.00 -0.00 24 6 -0.00 -0.16 -0.05 -0.00 -0.14 -0.03 0.06 -0.00 -0.00 25 1 0.00 -0.06 -0.09 0.00 -0.06 -0.06 -0.01 -0.00 -0.00 26 1 0.00 -0.21 0.19 0.00 -0.22 0.18 -0.39 -0.00 0.00 27 1 0.00 0.10 -0.11 0.00 0.08 -0.10 -0.34 0.00 -0.00 28 1 0.00 -0.12 0.23 0.00 -0.15 0.25 -0.34 -0.00 0.00 29 1 0.00 0.10 0.00 -0.00 0.10 0.07 0.04 0.00 0.00 30 1 -0.00 -0.07 0.02 -0.00 0.02 -0.13 0.07 0.00 -0.00 31 1 -0.00 0.08 -0.27 0.00 0.24 -0.12 -0.21 0.00 -0.00 32 8 0.00 0.10 0.00 0.00 -0.00 0.11 -0.04 -0.00 0.00 31 32 33 A2 B1 A2 Frequencies -- 812.0828 858.6902 859.5040 Red. masses -- 1.7121 1.4517 1.2506 Frc consts -- 0.6653 0.6307 0.5443 IR Inten -- 0.0000 22.0694 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 -0.00 2 6 -0.04 0.00 -0.00 -0.06 0.00 -0.00 0.00 0.00 0.00 3 6 -0.08 -0.00 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.13 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 5 6 -0.03 0.00 -0.00 -0.03 0.00 -0.00 -0.04 0.00 0.00 6 6 0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.06 0.00 -0.00 7 6 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.04 -0.00 0.00 0.05 -0.00 0.00 9 6 -0.04 -0.00 0.00 0.05 -0.00 -0.00 0.06 0.00 0.00 10 1 -0.05 0.00 0.00 -0.37 -0.00 -0.00 -0.38 0.00 0.00 11 1 0.28 -0.00 -0.00 -0.22 -0.00 -0.00 -0.32 -0.00 0.00 12 1 0.29 0.00 0.00 0.16 -0.00 0.00 0.09 -0.00 0.00 13 1 0.24 -0.00 -0.00 0.38 -0.00 -0.00 0.40 -0.00 -0.00 14 1 -0.05 0.00 -0.00 0.21 0.00 -0.00 0.28 0.00 0.00 15 1 0.18 0.00 0.00 0.20 0.00 0.00 0.01 -0.00 -0.00 16 1 0.46 0.00 -0.00 0.20 0.00 -0.00 -0.04 -0.00 0.00 17 6 0.04 0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.08 0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.13 -0.00 0.00 0.02 0.00 -0.00 0.01 -0.00 0.00 20 6 0.03 -0.00 -0.00 -0.03 0.00 0.00 0.04 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.05 0.00 0.00 0.06 0.00 0.00 22 6 0.07 -0.00 0.00 -0.03 0.00 -0.00 0.01 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.05 -0.00 -0.00 24 6 0.04 -0.00 -0.00 0.05 -0.00 0.00 -0.06 -0.00 -0.00 25 1 0.05 -0.00 -0.00 -0.37 -0.00 -0.00 0.38 -0.00 0.00 26 1 -0.28 -0.00 -0.00 -0.22 -0.00 0.00 0.32 0.00 0.00 27 1 -0.29 -0.00 0.00 0.16 -0.00 -0.00 -0.09 0.00 0.00 28 1 -0.24 0.00 -0.00 0.38 -0.00 0.00 -0.40 0.00 -0.00 29 1 0.05 0.00 -0.00 0.21 0.00 0.00 -0.28 -0.00 -0.00 30 1 -0.18 -0.00 0.00 0.20 0.00 -0.00 -0.01 -0.00 0.00 31 1 -0.46 -0.00 -0.00 0.20 0.00 0.00 0.04 -0.00 -0.00 32 8 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 34 35 36 B1 B2 A2 Frequencies -- 865.1586 867.2161 949.5959 Red. masses -- 1.7730 4.5015 1.4022 Frc consts -- 0.7819 1.9946 0.7450 IR Inten -- 39.9529 19.2786 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.00 0.00 2 6 -0.10 0.00 -0.00 -0.00 -0.05 0.23 -0.01 0.00 -0.00 3 6 -0.04 -0.00 0.00 -0.00 0.08 -0.22 -0.01 -0.00 0.00 4 6 0.04 0.00 0.00 0.00 -0.01 -0.04 0.05 0.00 0.00 5 6 0.03 0.00 -0.00 0.00 -0.08 0.09 -0.04 0.00 -0.00 6 6 0.04 0.00 -0.00 0.00 -0.03 0.12 -0.04 0.00 -0.00 7 6 -0.01 0.00 0.00 -0.00 -0.01 -0.05 0.06 -0.00 0.00 8 6 -0.04 -0.00 0.00 -0.00 0.07 -0.01 0.04 -0.00 0.00 9 6 -0.04 -0.00 -0.00 -0.00 0.02 0.01 -0.08 0.00 -0.00 10 1 0.20 -0.00 -0.00 0.00 0.00 0.00 0.43 -0.00 -0.00 11 1 0.30 -0.00 -0.00 0.00 0.08 0.04 -0.19 -0.00 0.00 12 1 0.04 -0.00 0.00 0.00 0.02 -0.07 -0.36 -0.00 0.00 13 1 -0.24 -0.00 -0.00 -0.00 0.12 0.18 0.21 -0.00 -0.00 14 1 -0.23 0.00 -0.00 -0.00 -0.07 0.12 0.25 0.00 -0.00 15 1 0.29 0.00 0.00 0.00 -0.10 -0.34 -0.06 0.00 0.00 16 1 0.38 0.00 -0.00 0.00 -0.25 0.26 0.13 0.00 -0.00 17 6 -0.10 0.00 0.00 -0.00 -0.05 -0.23 0.01 -0.00 -0.00 18 6 -0.04 -0.00 -0.00 -0.00 0.08 0.22 0.01 0.00 0.00 19 6 0.04 0.00 -0.00 0.00 -0.01 0.04 -0.05 -0.00 0.00 20 6 0.03 0.00 0.00 0.00 -0.08 -0.09 0.04 -0.00 -0.00 21 6 0.04 0.00 0.00 0.00 -0.03 -0.12 0.04 -0.00 -0.00 22 6 -0.01 0.00 -0.00 -0.00 -0.01 0.05 -0.06 0.00 0.00 23 6 -0.04 -0.00 -0.00 -0.00 0.07 0.01 -0.04 0.00 0.00 24 6 -0.04 -0.00 0.00 -0.00 0.02 -0.01 0.08 0.00 0.00 25 1 0.20 -0.00 0.00 0.00 0.00 -0.00 -0.43 0.00 -0.00 26 1 0.30 -0.00 0.00 0.00 0.08 -0.04 0.19 0.00 0.00 27 1 0.04 -0.00 -0.00 0.00 0.02 0.07 0.36 0.00 0.00 28 1 -0.24 -0.00 0.00 -0.00 0.12 -0.18 -0.21 0.00 -0.00 29 1 -0.23 0.00 0.00 -0.00 -0.07 -0.12 -0.25 -0.00 -0.00 30 1 0.29 0.00 -0.00 0.00 -0.10 0.34 0.06 -0.00 0.00 31 1 0.38 0.00 0.00 0.00 -0.25 -0.26 -0.13 -0.00 -0.00 32 8 -0.03 -0.00 0.00 -0.00 0.10 0.00 -0.00 0.00 0.00 37 38 39 B1 A1 A2 Frequencies -- 950.9895 956.8530 988.8436 Red. masses -- 1.4134 4.9327 1.3428 Frc consts -- 0.7531 2.6609 0.7736 IR Inten -- 10.2903 0.0326 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.00 -0.00 -0.13 0.00 0.00 0.00 2 6 -0.02 0.00 -0.00 -0.00 -0.06 0.29 0.01 0.00 -0.00 3 6 -0.01 0.00 0.00 -0.00 0.02 -0.13 -0.01 -0.00 0.00 4 6 0.05 0.00 0.00 0.00 -0.02 -0.07 0.01 -0.00 0.00 5 6 -0.04 0.00 -0.00 -0.00 -0.08 0.05 -0.04 0.00 -0.00 6 6 -0.04 -0.00 -0.00 -0.00 -0.02 0.09 -0.01 0.00 -0.00 7 6 0.06 -0.00 -0.00 0.00 0.03 0.00 0.07 -0.00 0.00 8 6 0.04 -0.00 0.00 0.00 0.05 -0.00 -0.08 -0.00 0.00 9 6 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 -0.00 10 1 0.43 -0.00 0.00 0.00 0.02 -0.00 -0.26 -0.00 -0.00 11 1 -0.19 -0.00 -0.00 -0.00 0.05 -0.01 0.46 -0.00 0.00 12 1 -0.36 -0.00 -0.00 -0.00 0.07 -0.03 -0.39 -0.00 0.00 13 1 0.22 -0.00 -0.00 0.00 0.08 0.13 0.06 -0.00 -0.00 14 1 0.24 0.00 0.00 0.00 -0.08 0.05 0.21 0.00 0.00 15 1 -0.03 0.00 0.00 0.00 -0.25 -0.32 0.07 0.00 0.00 16 1 0.14 0.00 -0.00 0.00 -0.16 0.32 -0.04 -0.00 -0.00 17 6 -0.02 -0.00 -0.00 0.00 0.06 0.29 -0.01 -0.00 -0.00 18 6 -0.01 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.00 0.00 19 6 0.05 0.00 0.00 -0.00 0.02 -0.07 -0.01 0.00 0.00 20 6 -0.04 -0.00 -0.00 0.00 0.08 0.05 0.04 -0.00 -0.00 21 6 -0.04 -0.00 -0.00 0.00 0.02 0.09 0.01 0.00 -0.00 22 6 0.06 0.00 0.00 -0.00 -0.03 0.00 -0.07 0.00 -0.00 23 6 0.04 0.00 0.00 -0.00 -0.05 -0.00 0.08 -0.00 -0.00 24 6 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.00 0.00 25 1 0.43 -0.00 0.00 -0.00 -0.02 -0.00 0.26 0.00 0.00 26 1 -0.19 0.00 -0.00 0.00 -0.05 -0.01 -0.46 -0.00 -0.00 27 1 -0.36 0.00 0.00 0.00 -0.07 -0.03 0.39 0.00 -0.00 28 1 0.22 -0.00 -0.00 -0.00 -0.08 0.13 -0.06 0.00 -0.00 29 1 0.24 0.00 -0.00 -0.00 0.08 0.05 -0.21 -0.00 -0.00 30 1 -0.03 -0.00 0.00 -0.00 0.25 -0.32 -0.07 -0.00 0.00 31 1 0.14 -0.00 -0.00 -0.00 0.16 0.32 0.04 -0.00 -0.00 32 8 -0.00 0.00 0.00 0.00 0.00 -0.24 -0.00 0.00 0.00 40 41 42 B1 A2 B2 Frequencies -- 989.3273 1015.8370 1017.3969 Red. masses -- 1.3417 1.2974 6.2542 Frc consts -- 0.7737 0.7888 3.8142 IR Inten -- 0.4218 0.0000 16.5928 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 -0.10 0.00 2 6 0.01 0.00 0.00 0.06 0.00 -0.00 0.00 -0.01 -0.01 3 6 -0.01 0.00 -0.00 -0.08 0.00 0.00 -0.00 0.02 -0.03 4 6 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.03 0.02 5 6 -0.04 0.00 0.00 0.04 0.00 -0.00 0.00 0.27 -0.04 6 6 -0.01 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 0.02 7 6 0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.17 -0.22 8 6 -0.08 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 9 6 0.04 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.11 0.26 10 1 -0.27 0.00 0.00 0.09 -0.00 0.00 0.00 -0.16 0.25 11 1 0.46 -0.00 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.01 12 1 -0.39 0.00 -0.00 -0.05 -0.00 0.00 -0.00 -0.18 -0.23 13 1 0.07 0.00 0.00 0.17 -0.00 -0.00 0.00 0.02 0.01 14 1 0.20 0.00 0.00 -0.20 0.00 0.00 -0.00 0.29 -0.05 15 1 0.05 0.00 -0.00 0.51 0.00 0.00 0.00 0.07 0.00 16 1 -0.04 0.00 0.00 -0.38 -0.00 -0.00 -0.00 0.02 -0.02 17 6 0.01 0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.01 0.01 18 6 -0.01 0.00 0.00 0.08 -0.00 0.00 -0.00 0.02 0.03 19 6 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.03 -0.02 20 6 -0.04 0.00 0.00 -0.04 -0.00 -0.00 -0.00 0.27 0.04 21 6 -0.01 -0.00 0.00 0.03 -0.00 -0.00 0.00 -0.01 -0.02 22 6 0.07 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.17 0.22 23 6 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 24 6 0.04 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.11 -0.26 25 1 -0.27 -0.00 -0.00 -0.09 0.00 0.00 0.00 -0.16 -0.25 26 1 0.46 0.00 0.00 0.03 0.00 0.00 -0.00 0.00 -0.01 27 1 -0.39 -0.00 0.00 0.05 0.00 -0.00 0.00 -0.18 0.23 28 1 0.07 -0.00 0.00 -0.17 0.00 -0.00 -0.00 0.02 -0.01 29 1 0.20 0.00 0.00 0.20 -0.00 0.00 0.00 0.29 0.05 30 1 0.05 0.00 -0.00 -0.51 -0.00 0.00 0.00 0.07 -0.00 31 1 -0.04 0.00 0.00 0.38 -0.00 -0.00 -0.00 0.02 0.02 32 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 43 44 45 A1 A2 B1 Frequencies -- 1020.5521 1021.1750 1021.6561 Red. masses -- 6.2418 1.3231 1.3008 Frc consts -- 3.8303 0.8129 0.7999 IR Inten -- 0.0081 0.0000 1.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.02 0.03 0.02 -0.00 -0.00 -0.02 -0.00 0.00 3 6 0.00 -0.01 -0.03 -0.04 0.00 -0.00 0.03 -0.00 -0.00 4 6 -0.00 0.01 -0.01 0.02 0.00 0.00 0.01 -0.00 0.00 5 6 0.00 0.27 -0.04 -0.08 0.00 -0.00 -0.08 -0.00 0.00 6 6 -0.00 -0.02 0.04 0.07 0.00 0.00 0.07 -0.00 -0.00 7 6 0.00 -0.17 -0.22 -0.03 -0.00 -0.00 -0.02 0.00 0.00 8 6 -0.00 0.04 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.11 0.26 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 1 -0.00 -0.16 0.25 0.05 -0.00 0.00 -0.03 0.00 -0.00 11 1 0.00 0.03 0.01 -0.08 -0.00 0.00 -0.04 0.00 -0.00 12 1 -0.00 -0.18 -0.22 0.16 -0.00 -0.00 0.14 0.00 0.00 13 1 0.00 0.00 0.04 -0.39 0.00 0.00 -0.38 -0.00 -0.00 14 1 -0.00 0.29 -0.04 0.49 0.00 -0.00 0.50 -0.00 0.00 15 1 -0.00 -0.03 -0.04 0.22 0.00 -0.00 -0.21 0.00 -0.00 16 1 0.00 -0.05 0.04 -0.13 -0.00 -0.00 0.18 -0.00 0.00 17 6 0.00 0.02 0.03 -0.02 -0.00 -0.00 -0.02 0.00 0.00 18 6 -0.00 0.01 -0.03 0.04 0.00 0.00 0.03 -0.00 -0.00 19 6 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 20 6 -0.00 -0.27 -0.04 0.08 0.00 -0.00 -0.08 -0.00 -0.00 21 6 0.00 0.02 0.04 -0.07 -0.00 0.00 0.07 0.00 0.00 22 6 -0.00 0.17 -0.22 0.03 -0.00 0.00 -0.02 0.00 -0.00 23 6 0.00 -0.04 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 0.11 0.26 0.00 -0.00 -0.00 0.01 0.00 0.00 25 1 0.00 0.16 0.25 -0.05 0.00 -0.00 -0.03 0.00 0.00 26 1 -0.00 -0.03 0.01 0.08 0.00 -0.00 -0.04 -0.00 -0.00 27 1 0.00 0.18 -0.22 -0.16 0.00 0.00 0.14 0.00 -0.00 28 1 -0.00 -0.00 0.04 0.39 -0.00 0.00 -0.38 0.00 -0.00 29 1 0.00 -0.29 -0.04 -0.49 -0.00 -0.00 0.50 -0.00 -0.00 30 1 0.00 0.03 -0.04 -0.22 0.00 -0.00 -0.21 0.00 -0.00 31 1 -0.00 0.05 0.04 0.13 0.00 -0.00 0.18 -0.00 -0.00 32 8 -0.00 -0.00 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 46 47 48 B1 B2 A1 Frequencies -- 1025.5134 1051.3987 1053.0648 Red. masses -- 1.2818 2.4276 2.2545 Frc consts -- 0.7943 1.5811 1.4730 IR Inten -- 0.7729 0.1009 3.0524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.00 0.00 2 6 0.06 0.00 -0.00 0.00 0.01 0.01 0.00 0.01 -0.01 3 6 -0.08 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 0.02 4 6 0.02 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 5 6 -0.03 -0.00 0.00 -0.00 0.03 -0.06 0.00 0.02 -0.06 6 6 0.02 -0.00 -0.00 0.00 -0.10 0.11 -0.00 -0.10 0.10 7 6 -0.01 0.00 0.00 0.00 0.05 0.07 -0.00 0.06 0.07 8 6 0.01 0.00 -0.00 -0.00 0.13 -0.07 0.00 0.12 -0.07 9 6 -0.01 0.00 -0.00 0.00 -0.06 0.02 -0.00 -0.06 0.01 10 1 0.08 0.00 -0.00 -0.00 -0.28 -0.07 0.00 -0.27 -0.08 11 1 -0.06 0.00 -0.00 0.00 0.10 -0.35 -0.00 0.08 -0.37 12 1 0.07 0.00 0.00 -0.00 0.06 0.07 0.00 0.07 0.08 13 1 -0.15 -0.00 -0.00 -0.00 -0.36 0.01 0.00 -0.36 0.00 14 1 0.20 -0.00 0.00 0.00 0.00 -0.28 -0.00 -0.01 -0.28 15 1 0.52 -0.00 0.00 -0.00 -0.03 0.01 0.00 0.02 0.03 16 1 -0.38 -0.00 0.00 0.00 0.00 0.01 -0.00 0.04 -0.02 17 6 0.06 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 18 6 -0.08 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.02 19 6 0.02 -0.00 0.00 -0.00 -0.02 0.02 0.00 0.01 -0.01 20 6 -0.03 -0.00 -0.00 0.00 0.03 0.06 0.00 -0.02 -0.06 21 6 0.02 -0.00 0.00 0.00 -0.10 -0.11 -0.00 0.10 0.10 22 6 -0.01 0.00 -0.00 -0.00 0.05 -0.07 0.00 -0.06 0.07 23 6 0.01 0.00 0.00 -0.00 0.13 0.07 -0.00 -0.12 -0.07 24 6 -0.01 0.00 0.00 0.00 -0.06 -0.02 -0.00 0.06 0.01 25 1 0.08 0.00 0.00 -0.00 -0.28 0.07 -0.00 0.27 -0.08 26 1 -0.06 0.00 0.00 -0.00 0.10 0.35 0.00 -0.08 -0.37 27 1 0.07 0.00 -0.00 0.00 0.06 -0.07 -0.00 -0.07 0.08 28 1 -0.15 -0.00 -0.00 0.00 -0.36 -0.01 0.00 0.36 0.00 29 1 0.20 -0.00 0.00 -0.00 0.00 0.28 -0.00 0.01 -0.28 30 1 0.52 -0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.02 0.03 31 1 -0.38 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 32 8 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 49 50 51 B2 A1 B2 Frequencies -- 1080.4196 1109.6160 1113.4909 Red. masses -- 3.8626 1.6651 1.7781 Frc consts -- 2.6565 1.2079 1.2989 IR Inten -- 391.8084 8.2628 87.7971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.41 -0.00 -0.00 0.00 0.00 -0.00 0.12 0.00 2 6 0.00 -0.01 0.06 -0.00 0.02 0.02 0.00 -0.02 0.00 3 6 -0.00 -0.11 0.02 0.00 0.01 -0.01 -0.00 -0.04 0.02 4 6 0.00 -0.09 -0.05 0.00 -0.06 0.00 0.00 0.04 -0.02 5 6 0.00 0.07 0.03 0.00 0.07 0.04 -0.00 -0.06 -0.04 6 6 -0.00 0.02 -0.01 0.00 0.01 -0.04 0.00 -0.00 0.05 7 6 -0.00 -0.07 -0.02 -0.00 -0.05 0.04 0.00 0.04 -0.05 8 6 -0.00 0.06 0.03 0.00 0.07 0.00 0.00 -0.06 0.00 9 6 0.00 0.01 -0.03 -0.00 -0.02 -0.08 -0.00 0.02 0.08 10 1 0.00 0.00 -0.03 0.00 -0.24 -0.18 0.00 0.27 0.19 11 1 0.00 0.10 0.25 -0.00 0.10 0.17 -0.00 -0.08 -0.13 12 1 -0.00 -0.23 0.10 0.00 -0.33 0.26 0.00 0.32 -0.26 13 1 0.00 0.03 -0.01 -0.00 -0.14 -0.11 -0.00 0.16 0.12 14 1 0.00 0.11 0.28 -0.00 0.12 0.33 0.00 -0.11 -0.31 15 1 -0.00 -0.19 -0.03 -0.00 0.03 0.00 0.00 -0.09 -0.01 16 1 -0.00 -0.30 0.13 0.00 0.02 0.02 -0.00 -0.11 0.02 17 6 0.00 -0.01 -0.06 0.00 -0.02 0.02 0.00 -0.02 -0.00 18 6 -0.00 -0.11 -0.02 0.00 -0.01 -0.01 -0.00 -0.04 -0.02 19 6 0.00 -0.09 0.05 -0.00 0.06 0.00 0.00 0.04 0.02 20 6 -0.00 0.07 -0.03 0.00 -0.07 0.04 -0.00 -0.06 0.04 21 6 0.00 0.02 0.01 -0.00 -0.01 -0.04 0.00 -0.00 -0.05 22 6 0.00 -0.07 0.02 0.00 0.05 0.04 -0.00 0.04 0.05 23 6 -0.00 0.06 -0.03 -0.00 -0.07 0.00 0.00 -0.06 -0.00 24 6 0.00 0.01 0.03 0.00 0.02 -0.08 -0.00 0.02 -0.08 25 1 -0.00 0.00 0.03 -0.00 0.24 -0.18 0.00 0.27 -0.19 26 1 0.00 0.10 -0.25 0.00 -0.10 0.17 0.00 -0.08 0.13 27 1 -0.00 -0.23 -0.10 -0.00 0.33 0.26 0.00 0.32 0.26 28 1 -0.00 0.03 0.01 0.00 0.14 -0.11 -0.00 0.16 -0.12 29 1 0.00 0.11 -0.28 -0.00 -0.12 0.33 0.00 -0.11 0.31 30 1 0.00 -0.19 0.03 -0.00 -0.03 0.00 0.00 -0.09 0.01 31 1 -0.00 -0.30 -0.13 -0.00 -0.02 0.02 -0.00 -0.11 -0.02 32 8 0.00 -0.06 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 52 53 54 B2 A1 B2 Frequencies -- 1185.2640 1185.5485 1198.9176 Red. masses -- 1.1378 1.1304 2.3109 Frc consts -- 0.9418 0.9361 1.9570 IR Inten -- 0.1315 0.0007 2.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.08 -0.00 2 6 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.06 -0.01 3 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.05 4 6 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.14 0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.03 6 6 -0.00 -0.03 -0.01 0.00 -0.03 -0.01 -0.00 -0.01 -0.07 7 6 0.00 0.04 -0.03 -0.00 0.04 -0.03 -0.00 0.02 0.01 8 6 0.00 0.01 0.04 0.00 0.01 0.04 0.00 -0.05 0.01 9 6 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 10 1 -0.00 -0.10 -0.04 0.00 -0.12 -0.05 0.00 -0.38 -0.14 11 1 -0.00 0.07 0.38 -0.00 0.06 0.38 0.00 -0.05 -0.01 12 1 0.00 0.37 -0.29 0.00 0.37 -0.29 -0.00 0.02 0.01 13 1 0.00 -0.30 -0.11 0.00 -0.30 -0.12 0.00 -0.13 -0.12 14 1 -0.00 0.02 0.12 -0.00 0.02 0.11 -0.00 -0.01 -0.15 15 1 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.06 -0.10 16 1 0.00 0.05 -0.01 -0.00 0.02 -0.00 -0.00 -0.45 0.06 17 6 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.06 0.01 18 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.05 19 6 -0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.14 -0.14 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.03 21 6 0.00 -0.03 0.01 -0.00 0.03 -0.01 -0.00 -0.01 0.07 22 6 -0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 0.02 -0.01 23 6 0.00 0.01 -0.04 0.00 -0.01 0.04 -0.00 -0.05 -0.01 24 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.00 25 1 -0.00 -0.10 0.04 0.00 0.12 -0.05 -0.00 -0.38 0.14 26 1 -0.00 0.07 -0.38 0.00 -0.06 0.38 0.00 -0.05 0.01 27 1 0.00 0.37 0.29 -0.00 -0.37 -0.29 -0.00 0.02 -0.01 28 1 -0.00 -0.30 0.11 0.00 0.30 -0.12 0.00 -0.13 0.12 29 1 0.00 0.02 -0.12 -0.00 -0.02 0.11 -0.00 -0.01 0.15 30 1 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.06 0.10 31 1 0.00 0.05 0.01 0.00 -0.02 -0.00 -0.00 -0.45 -0.06 32 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 55 56 57 A1 B2 A1 Frequencies -- 1204.5240 1213.7033 1217.1726 Red. masses -- 2.4732 1.1776 1.2578 Frc consts -- 2.1142 1.0220 1.0979 IR Inten -- 9.3209 54.4697 0.0635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.06 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.01 -0.06 0.00 -0.01 0.00 0.00 -0.00 0.01 4 6 0.00 0.16 0.14 0.00 -0.01 -0.01 -0.00 -0.03 -0.03 5 6 -0.00 0.01 0.03 -0.00 -0.01 -0.04 -0.00 -0.01 -0.05 6 6 -0.00 0.00 -0.07 0.00 0.03 0.02 0.00 0.04 0.04 7 6 0.00 0.02 0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 8 6 -0.00 -0.05 0.02 0.00 0.01 0.03 -0.00 0.02 0.03 9 6 0.00 -0.04 -0.00 -0.00 -0.04 -0.02 0.00 -0.04 -0.02 10 1 -0.00 -0.48 -0.17 0.00 -0.31 -0.13 -0.00 -0.27 -0.11 11 1 0.00 -0.05 0.02 -0.00 0.06 0.33 -0.00 0.07 0.34 12 1 -0.00 -0.02 0.05 0.00 -0.03 0.03 0.00 -0.02 0.02 13 1 0.00 -0.02 -0.08 -0.00 0.35 0.15 -0.00 0.37 0.17 14 1 -0.00 -0.03 -0.22 0.00 -0.05 -0.33 0.00 -0.05 -0.32 15 1 -0.00 -0.09 -0.14 -0.00 -0.03 -0.01 -0.00 -0.00 0.02 16 1 0.00 -0.28 0.03 0.00 0.08 -0.01 -0.00 0.08 -0.01 17 6 0.00 0.06 -0.01 0.00 0.01 -0.00 -0.00 -0.02 0.00 18 6 -0.00 -0.01 -0.06 0.00 -0.01 -0.00 -0.00 0.00 0.01 19 6 -0.00 -0.16 0.14 -0.00 -0.01 0.01 0.00 0.03 -0.03 20 6 0.00 -0.01 0.03 0.00 -0.01 0.04 -0.00 0.01 -0.05 21 6 -0.00 -0.00 -0.07 -0.00 0.03 -0.02 0.00 -0.04 0.04 22 6 0.00 -0.02 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.01 23 6 -0.00 0.05 0.02 -0.00 0.01 -0.03 0.00 -0.02 0.03 24 6 -0.00 0.04 -0.00 0.00 -0.04 0.02 -0.00 0.04 -0.02 25 1 0.00 0.48 -0.17 -0.00 -0.31 0.13 0.00 0.27 -0.11 26 1 -0.00 0.05 0.02 0.00 0.06 -0.33 0.00 -0.07 0.34 27 1 -0.00 0.02 0.05 -0.00 -0.03 -0.03 0.00 0.02 0.02 28 1 0.00 0.02 -0.08 0.00 0.35 -0.15 -0.00 -0.37 0.17 29 1 -0.00 0.03 -0.22 -0.00 -0.05 0.33 0.00 0.05 -0.32 30 1 0.00 0.09 -0.14 -0.00 -0.03 0.01 0.00 0.00 0.02 31 1 -0.00 0.28 0.03 0.00 0.08 0.01 0.00 -0.08 -0.01 32 8 -0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.01 58 59 60 B2 A1 B2 Frequencies -- 1294.3292 1305.3585 1358.2486 Red. masses -- 1.9074 2.3099 2.1270 Frc consts -- 1.8827 2.3191 2.3119 IR Inten -- 0.6833 1.3406 10.4510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 2 6 -0.00 0.03 -0.01 -0.00 -0.04 0.02 -0.00 0.02 0.00 3 6 0.00 -0.04 0.01 0.00 0.03 -0.03 0.00 -0.03 -0.02 4 6 -0.00 0.11 -0.08 0.00 -0.11 0.12 -0.00 -0.01 0.05 5 6 0.00 -0.01 0.07 0.00 0.01 -0.08 0.00 -0.03 -0.09 6 6 0.00 -0.06 -0.02 -0.00 0.07 0.02 0.00 0.07 0.02 7 6 -0.00 0.04 -0.03 -0.00 -0.05 0.04 0.00 -0.09 0.06 8 6 -0.00 0.00 0.06 0.00 -0.01 -0.08 -0.00 -0.03 -0.07 9 6 -0.00 -0.06 0.00 -0.00 0.07 0.01 -0.00 0.10 0.06 10 1 -0.00 -0.13 -0.03 0.00 0.12 0.02 0.00 -0.32 -0.11 11 1 -0.00 -0.04 -0.18 0.00 0.03 0.18 -0.00 -0.03 -0.09 12 1 0.00 -0.06 0.04 -0.00 0.07 -0.05 0.00 0.17 -0.14 13 1 -0.00 0.10 0.04 0.00 -0.15 -0.08 -0.00 -0.01 -0.01 14 1 -0.00 0.01 0.20 -0.00 -0.01 -0.23 -0.00 0.02 0.28 15 1 -0.00 -0.38 -0.24 -0.00 0.34 0.20 0.00 -0.29 -0.22 16 1 0.00 0.37 -0.07 0.00 -0.37 0.08 0.00 0.25 -0.04 17 6 -0.00 0.03 0.01 0.00 0.04 0.02 -0.00 0.02 -0.00 18 6 0.00 -0.04 -0.01 0.00 -0.03 -0.03 0.00 -0.03 0.02 19 6 -0.00 0.11 0.08 -0.00 0.11 0.12 0.00 -0.01 -0.05 20 6 -0.00 -0.01 -0.07 -0.00 -0.01 -0.08 0.00 -0.03 0.09 21 6 0.00 -0.06 0.02 0.00 -0.07 0.02 -0.00 0.07 -0.02 22 6 -0.00 0.04 0.03 0.00 0.05 0.04 0.00 -0.09 -0.06 23 6 -0.00 0.00 -0.06 -0.00 0.01 -0.08 0.00 -0.03 0.07 24 6 0.00 -0.06 -0.00 0.00 -0.07 0.01 -0.00 0.10 -0.06 25 1 -0.00 -0.13 0.03 -0.00 -0.12 0.02 -0.00 -0.32 0.11 26 1 0.00 -0.04 0.18 0.00 -0.03 0.18 0.00 -0.03 0.09 27 1 0.00 -0.06 -0.04 -0.00 -0.07 -0.05 -0.00 0.17 0.14 28 1 -0.00 0.10 -0.04 0.00 0.15 -0.08 0.00 -0.01 0.01 29 1 0.00 0.01 -0.20 0.00 0.01 -0.23 -0.00 0.02 -0.28 30 1 -0.00 -0.38 0.24 -0.00 -0.34 0.20 -0.00 -0.29 0.22 31 1 0.00 0.37 0.07 0.00 0.37 0.08 0.00 0.25 0.04 32 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.00 61 62 63 A1 B2 A1 Frequencies -- 1361.7300 1379.9824 1392.9401 Red. masses -- 1.8024 1.3336 1.2537 Frc consts -- 1.9692 1.4963 1.4332 IR Inten -- 0.1074 78.2724 27.9020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.02 2 6 -0.00 0.02 -0.00 -0.00 -0.02 -0.01 0.00 0.03 0.01 3 6 0.00 -0.01 -0.00 0.00 0.03 0.05 -0.00 -0.02 -0.03 4 6 -0.00 0.00 0.02 -0.00 0.03 -0.08 0.00 -0.02 0.06 5 6 0.00 -0.03 -0.08 0.00 -0.01 -0.04 -0.00 0.00 0.02 6 6 -0.00 0.05 0.02 -0.00 -0.04 0.00 -0.00 0.04 0.01 7 6 -0.00 -0.08 0.06 -0.00 -0.02 0.02 -0.00 0.01 -0.01 8 6 -0.00 -0.02 -0.05 0.00 0.01 0.03 -0.00 -0.01 -0.04 9 6 -0.00 0.09 0.06 0.00 0.01 0.01 -0.00 -0.00 0.00 10 1 -0.00 -0.35 -0.12 0.00 -0.23 -0.09 -0.00 0.16 0.07 11 1 0.00 -0.03 -0.12 0.00 -0.02 -0.16 -0.00 0.02 0.16 12 1 0.00 0.18 -0.15 -0.00 0.13 -0.09 -0.00 -0.11 0.08 13 1 -0.00 0.06 0.03 0.00 0.25 0.12 -0.00 -0.22 -0.10 14 1 0.00 0.03 0.36 -0.00 0.05 0.35 0.00 -0.04 -0.26 15 1 -0.00 -0.24 -0.17 -0.00 0.23 0.18 0.00 -0.32 -0.24 16 1 0.00 0.19 -0.04 0.00 -0.30 0.03 -0.00 0.35 -0.05 17 6 0.00 -0.02 -0.00 0.00 -0.02 0.01 -0.00 -0.03 0.01 18 6 -0.00 0.01 -0.00 0.00 0.03 -0.05 -0.00 0.02 -0.03 19 6 -0.00 -0.00 0.02 -0.00 0.03 0.08 -0.00 0.02 0.06 20 6 -0.00 0.03 -0.08 0.00 -0.01 0.04 -0.00 -0.00 0.02 21 6 0.00 -0.05 0.02 -0.00 -0.04 -0.00 0.00 -0.04 0.01 22 6 -0.00 0.08 0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.01 23 6 -0.00 0.02 -0.05 -0.00 0.01 -0.03 0.00 0.01 -0.04 24 6 0.00 -0.09 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 25 1 0.00 0.35 -0.12 -0.00 -0.23 0.09 -0.00 -0.16 0.07 26 1 -0.00 0.03 -0.12 0.00 -0.02 0.16 0.00 -0.02 0.16 27 1 0.00 -0.18 -0.15 -0.00 0.13 0.09 0.00 0.11 0.08 28 1 -0.00 -0.06 0.03 0.00 0.25 -0.12 -0.00 0.22 -0.10 29 1 -0.00 -0.03 0.36 -0.00 0.05 -0.35 0.00 0.04 -0.26 30 1 0.00 0.24 -0.17 0.00 0.23 -0.18 0.00 0.32 -0.24 31 1 -0.00 -0.19 -0.04 -0.00 -0.30 -0.03 -0.00 -0.35 -0.05 32 8 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.03 64 65 66 B2 A1 A1 Frequencies -- 1470.0217 1475.6747 1492.0923 Red. masses -- 1.8863 1.7447 1.6710 Frc consts -- 2.4016 2.2385 2.1919 IR Inten -- 0.0450 25.7244 2.3621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.03 2 6 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.10 0.03 3 6 -0.00 -0.05 -0.07 -0.00 -0.03 -0.07 -0.00 0.00 -0.03 4 6 0.00 -0.04 0.06 0.00 -0.04 0.06 0.00 0.06 -0.05 5 6 -0.00 0.05 0.03 -0.00 0.05 0.03 -0.00 -0.04 -0.00 6 6 0.00 -0.05 -0.06 -0.00 -0.04 -0.06 -0.00 0.03 0.04 7 6 0.00 -0.04 0.02 -0.00 -0.04 0.02 -0.00 0.03 -0.03 8 6 -0.00 0.03 0.08 -0.00 0.03 0.07 -0.00 -0.04 -0.04 9 6 0.00 0.02 -0.05 -0.00 0.02 -0.04 0.00 0.01 0.04 10 1 -0.00 -0.02 -0.07 0.00 -0.01 -0.06 0.00 -0.14 -0.01 11 1 0.00 -0.03 -0.32 -0.00 -0.02 -0.28 -0.00 -0.02 0.14 12 1 0.00 0.24 -0.20 -0.00 0.22 -0.18 0.00 -0.18 0.14 13 1 -0.00 0.20 0.03 0.00 0.17 0.02 -0.00 -0.16 -0.04 14 1 -0.00 0.03 -0.15 0.00 0.03 -0.16 0.00 -0.03 0.09 15 1 0.00 0.25 0.14 0.00 0.21 0.10 0.00 0.38 0.24 16 1 -0.00 0.33 -0.02 -0.00 0.44 -0.04 -0.00 0.38 -0.06 17 6 0.00 -0.03 -0.04 -0.00 0.04 0.04 -0.00 0.10 0.03 18 6 -0.00 -0.05 0.07 0.00 0.03 -0.07 0.00 -0.00 -0.03 19 6 0.00 -0.04 -0.06 -0.00 0.04 0.06 0.00 -0.06 -0.05 20 6 -0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 0.04 -0.00 21 6 0.00 -0.05 0.06 0.00 0.04 -0.06 -0.00 -0.03 0.04 22 6 -0.00 -0.04 -0.02 0.00 0.04 0.02 -0.00 -0.03 -0.03 23 6 -0.00 0.03 -0.08 0.00 -0.03 0.07 -0.00 0.04 -0.04 24 6 -0.00 0.02 0.05 0.00 -0.02 -0.04 -0.00 -0.01 0.04 25 1 -0.00 -0.02 0.07 -0.00 0.01 -0.06 0.00 0.14 -0.01 26 1 0.00 -0.03 0.32 0.00 0.02 -0.28 -0.00 0.02 0.14 27 1 0.00 0.24 0.20 -0.00 -0.22 -0.18 0.00 0.18 0.14 28 1 -0.00 0.20 -0.03 -0.00 -0.17 0.02 0.00 0.16 -0.04 29 1 0.00 0.03 0.15 -0.00 -0.03 -0.16 0.00 0.03 0.09 30 1 0.00 0.25 -0.14 -0.00 -0.21 0.10 -0.00 -0.38 0.24 31 1 -0.00 0.33 0.02 0.00 -0.44 -0.04 0.00 -0.38 -0.06 32 8 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.00 0.00 0.02 67 68 69 B2 A1 B2 Frequencies -- 1497.6724 1527.2433 1528.5931 Red. masses -- 1.6873 2.1063 2.1230 Frc consts -- 2.2298 2.8946 2.9226 IR Inten -- 80.2679 2.0815 11.7996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 -0.00 -0.00 -0.03 -0.00 -0.03 -0.00 2 6 0.00 -0.09 0.03 0.00 0.02 -0.01 -0.00 0.03 -0.01 3 6 -0.00 -0.02 -0.04 0.00 0.02 0.03 0.00 0.01 0.03 4 6 0.00 0.06 -0.04 -0.00 -0.05 -0.09 0.00 -0.05 -0.09 5 6 0.00 -0.04 -0.00 -0.00 -0.02 0.08 -0.00 -0.02 0.08 6 6 -0.00 0.03 0.04 -0.00 0.10 0.02 0.00 0.10 0.02 7 6 0.00 0.03 -0.03 -0.00 -0.04 -0.06 0.00 -0.04 -0.06 8 6 -0.00 -0.04 -0.03 0.00 -0.02 0.10 0.00 -0.02 0.10 9 6 -0.00 0.02 0.04 0.00 0.08 0.01 -0.00 0.08 0.00 10 1 0.00 -0.16 -0.02 -0.00 -0.30 -0.16 0.00 -0.29 -0.15 11 1 -0.00 -0.03 0.12 -0.00 -0.08 -0.29 0.00 -0.08 -0.30 12 1 0.00 -0.17 0.13 -0.00 -0.07 -0.05 0.00 -0.07 -0.05 13 1 -0.00 -0.16 -0.04 0.00 -0.30 -0.15 0.00 -0.30 -0.15 14 1 -0.00 -0.04 0.07 -0.00 -0.09 -0.31 0.00 -0.09 -0.31 15 1 0.00 0.39 0.26 -0.00 -0.01 0.01 -0.00 -0.03 0.00 16 1 -0.00 0.35 -0.04 -0.00 -0.14 0.02 0.00 -0.12 0.02 17 6 0.00 -0.09 -0.03 -0.00 -0.02 -0.01 0.00 0.03 0.01 18 6 -0.00 -0.02 0.04 0.00 -0.02 0.03 0.00 0.01 -0.03 19 6 -0.00 0.06 0.04 -0.00 0.05 -0.09 0.00 -0.05 0.09 20 6 -0.00 -0.04 0.00 0.00 0.02 0.08 0.00 -0.02 -0.08 21 6 0.00 0.03 -0.04 0.00 -0.10 0.02 0.00 0.10 -0.02 22 6 0.00 0.03 0.03 0.00 0.04 -0.06 -0.00 -0.04 0.06 23 6 0.00 -0.04 0.03 -0.00 0.02 0.10 0.00 -0.02 -0.10 24 6 0.00 0.02 -0.04 -0.00 -0.08 0.01 0.00 0.08 -0.00 25 1 -0.00 -0.16 0.02 0.00 0.30 -0.16 -0.00 -0.29 0.15 26 1 0.00 -0.03 -0.12 0.00 0.08 -0.29 -0.00 -0.08 0.30 27 1 -0.00 -0.17 -0.13 -0.00 0.07 -0.05 0.00 -0.07 0.05 28 1 -0.00 -0.16 0.04 0.00 0.30 -0.15 -0.00 -0.30 0.15 29 1 0.00 -0.04 -0.07 0.00 0.09 -0.31 -0.00 -0.09 0.31 30 1 0.00 0.39 -0.26 0.00 0.01 0.01 -0.00 -0.03 -0.00 31 1 -0.00 0.35 0.04 0.00 0.14 0.02 0.00 -0.12 -0.02 32 8 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 70 71 72 A1 B2 A1 Frequencies -- 1580.5263 1598.1217 1616.6942 Red. masses -- 6.2529 4.9596 4.9834 Frc consts -- 9.2031 7.4631 7.6741 IR Inten -- 0.0453 388.4049 0.3097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.29 0.00 -0.07 0.00 -0.00 0.00 -0.14 2 6 0.00 0.20 0.02 -0.00 0.16 0.02 -0.00 -0.08 -0.00 3 6 -0.00 -0.23 -0.10 0.00 -0.16 -0.07 0.00 0.11 0.03 4 6 0.00 0.00 0.09 -0.00 -0.05 0.12 -0.00 -0.16 0.07 5 6 0.00 -0.02 -0.10 0.00 0.01 -0.14 0.00 0.07 -0.07 6 6 -0.00 -0.02 0.07 -0.00 -0.08 0.07 0.00 -0.16 0.02 7 6 -0.00 0.12 -0.13 -0.00 0.16 -0.15 0.00 0.18 -0.11 8 6 -0.00 -0.06 0.10 -0.00 -0.07 0.10 0.00 -0.09 0.05 9 6 -0.00 0.07 -0.01 -0.00 0.10 -0.01 0.00 0.15 0.01 10 1 -0.00 -0.12 -0.09 0.00 -0.14 -0.11 0.00 -0.20 -0.13 11 1 -0.00 -0.10 -0.11 -0.00 -0.12 -0.09 -0.00 -0.11 -0.00 12 1 -0.00 -0.27 0.17 -0.00 -0.30 0.22 0.00 -0.23 0.22 13 1 0.00 -0.12 0.04 0.00 -0.02 0.11 -0.00 0.15 0.15 14 1 -0.00 0.02 0.12 -0.00 0.08 0.25 0.00 0.11 0.12 15 1 -0.00 0.18 0.21 -0.00 0.06 0.10 -0.00 -0.19 -0.20 16 1 -0.00 0.09 0.06 -0.00 -0.16 0.09 0.00 -0.03 -0.02 17 6 -0.00 -0.20 0.02 -0.00 0.16 -0.02 0.00 0.08 -0.00 18 6 0.00 0.23 -0.10 0.00 -0.16 0.07 -0.00 -0.11 0.03 19 6 -0.00 -0.00 0.09 0.00 -0.05 -0.12 -0.00 0.16 0.07 20 6 -0.00 0.02 -0.10 0.00 0.01 0.14 -0.00 -0.07 -0.07 21 6 0.00 0.02 0.07 0.00 -0.08 -0.07 -0.00 0.16 0.02 22 6 0.00 -0.12 -0.13 -0.00 0.16 0.15 0.00 -0.18 -0.11 23 6 0.00 0.06 0.10 -0.00 -0.07 -0.10 -0.00 0.09 0.05 24 6 0.00 -0.07 -0.01 -0.00 0.10 0.01 0.00 -0.15 0.01 25 1 -0.00 0.12 -0.09 0.00 -0.14 0.11 -0.00 0.20 -0.13 26 1 0.00 0.10 -0.11 0.00 -0.12 0.09 0.00 0.11 -0.00 27 1 0.00 0.27 0.17 -0.00 -0.30 -0.22 0.00 0.23 0.22 28 1 0.00 0.12 0.04 0.00 -0.02 -0.11 -0.00 -0.15 0.15 29 1 0.00 -0.02 0.12 -0.00 0.08 -0.25 0.00 -0.11 0.12 30 1 -0.00 -0.18 0.21 -0.00 0.06 -0.10 0.00 0.19 -0.20 31 1 0.00 -0.09 0.06 -0.00 -0.16 -0.09 -0.00 0.03 -0.02 32 8 -0.00 -0.00 -0.18 -0.00 0.01 -0.00 0.00 0.00 0.09 73 74 75 B2 A1 B2 Frequencies -- 1624.4236 1640.0794 1640.7258 Red. masses -- 4.9367 5.2765 5.3120 Frc consts -- 7.6752 8.3623 8.4251 IR Inten -- 521.4071 6.7428 128.7910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 0.00 0.00 -0.00 -0.08 0.00 0.06 -0.00 2 6 0.00 -0.17 -0.03 -0.00 -0.09 -0.01 -0.00 -0.15 -0.01 3 6 0.00 0.20 0.07 -0.00 0.08 0.01 -0.00 0.14 0.03 4 6 -0.00 -0.16 0.01 -0.00 0.04 0.11 0.00 0.01 0.11 5 6 -0.00 0.08 0.01 0.00 -0.07 -0.19 0.00 -0.06 -0.18 6 6 0.00 -0.15 -0.03 -0.00 0.13 0.12 -0.00 0.12 0.11 7 6 -0.00 0.13 -0.05 0.00 -0.04 -0.09 0.00 -0.03 -0.09 8 6 0.00 -0.08 -0.01 -0.00 0.07 0.19 -0.00 0.07 0.19 9 6 -0.00 0.14 0.04 0.00 -0.14 -0.13 0.00 -0.12 -0.13 10 1 0.00 -0.20 -0.10 0.00 0.25 0.02 -0.00 0.23 0.01 11 1 0.00 -0.08 0.05 0.00 0.01 -0.26 0.00 0.00 -0.26 12 1 0.00 -0.11 0.15 0.00 -0.09 -0.07 0.00 -0.09 -0.06 13 1 -0.00 0.18 0.11 -0.00 -0.21 -0.01 -0.00 -0.19 -0.01 14 1 0.00 0.08 -0.07 0.00 0.00 0.32 0.00 0.01 0.26 15 1 0.00 -0.25 -0.26 -0.00 -0.06 -0.09 0.00 -0.11 -0.15 16 1 0.00 0.18 -0.09 0.00 0.04 -0.04 0.00 0.16 -0.08 17 6 0.00 -0.17 0.03 0.00 0.09 -0.01 0.00 -0.15 0.01 18 6 -0.00 0.20 -0.07 -0.00 -0.08 0.01 -0.00 0.14 -0.03 19 6 0.00 -0.16 -0.01 0.00 -0.04 0.11 0.00 0.01 -0.11 20 6 -0.00 0.08 -0.01 -0.00 0.07 -0.19 0.00 -0.06 0.18 21 6 0.00 -0.15 0.03 0.00 -0.13 0.12 0.00 0.12 -0.11 22 6 -0.00 0.13 0.05 -0.00 0.04 -0.09 -0.00 -0.03 0.09 23 6 0.00 -0.08 0.01 0.00 -0.07 0.19 -0.00 0.07 -0.19 24 6 -0.00 0.14 -0.04 -0.00 0.14 -0.13 -0.00 -0.12 0.13 25 1 0.00 -0.20 0.10 -0.00 -0.25 0.02 0.00 0.23 -0.01 26 1 -0.00 -0.08 -0.05 -0.00 -0.01 -0.26 -0.00 0.00 0.26 27 1 -0.00 -0.11 -0.15 0.00 0.09 -0.07 0.00 -0.09 0.06 28 1 -0.00 0.18 -0.11 -0.00 0.21 -0.01 -0.00 -0.19 0.01 29 1 0.00 0.08 0.07 0.00 -0.00 0.32 0.00 0.01 -0.26 30 1 -0.00 -0.25 0.26 0.00 0.06 -0.09 0.00 -0.11 0.15 31 1 0.00 0.18 0.09 -0.00 -0.04 -0.04 -0.00 0.16 0.08 32 8 0.00 -0.01 -0.00 0.00 0.00 0.05 -0.00 -0.01 0.00 76 77 78 A1 B2 A1 Frequencies -- 1700.6801 3109.7240 3111.3356 Red. masses -- 6.8091 1.0844 1.0850 Frc consts -- 11.6033 6.1785 6.1882 IR Inten -- 51.8467 3.8735 12.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.48 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.19 -0.07 -0.00 0.00 0.02 0.00 0.00 0.01 3 6 0.00 0.19 0.09 -0.00 0.03 -0.04 0.00 0.03 -0.05 4 6 0.00 -0.06 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 10 1 -0.00 -0.00 -0.01 -0.00 0.02 -0.05 0.00 0.02 -0.06 11 1 -0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.01 0.00 12 1 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 -0.19 -0.21 0.00 -0.39 0.53 -0.00 -0.40 0.55 16 1 0.00 0.35 -0.17 -0.00 -0.04 -0.23 -0.00 -0.03 -0.15 17 6 -0.00 0.19 -0.07 -0.00 0.00 -0.02 0.00 -0.00 0.01 18 6 -0.00 -0.19 0.09 -0.00 0.03 0.04 0.00 -0.03 -0.05 19 6 -0.00 0.06 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 25 1 -0.00 0.00 -0.01 -0.00 0.02 0.05 0.00 -0.02 -0.06 26 1 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.01 0.00 27 1 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.00 0.00 -0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.00 0.19 -0.21 0.00 -0.39 -0.53 -0.00 0.40 0.55 31 1 0.00 -0.35 -0.17 0.00 -0.04 0.23 0.00 0.03 -0.15 32 8 -0.00 -0.00 -0.29 -0.00 -0.00 0.00 0.00 0.00 -0.00 79 80 81 B2 A1 B2 Frequencies -- 3146.1311 3156.3156 3156.4388 Red. masses -- 1.0891 1.0863 1.0862 Frc consts -- 6.3513 6.3762 6.3763 IR Inten -- 0.4180 6.1908 0.3411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.01 -0.06 0.00 0.00 0.01 -0.00 -0.00 -0.00 3 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 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 -0.01 -0.00 0.00 -0.01 7 6 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.01 0.02 8 6 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.03 0.01 9 6 0.00 -0.00 0.01 0.00 0.02 -0.04 -0.00 0.02 -0.04 10 1 0.00 0.03 -0.07 -0.00 -0.20 0.50 0.00 -0.20 0.50 11 1 0.00 -0.02 0.00 0.00 0.34 -0.05 -0.00 0.34 -0.05 12 1 -0.00 0.01 0.01 0.00 -0.14 -0.18 -0.00 -0.15 -0.19 13 1 -0.00 0.00 -0.00 0.00 -0.06 0.14 -0.00 -0.06 0.15 14 1 0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.02 -0.00 15 1 0.00 -0.14 0.19 0.00 -0.02 0.03 0.00 -0.04 0.06 16 1 -0.00 0.12 0.65 0.00 -0.01 -0.07 -0.00 0.01 0.05 17 6 -0.00 -0.01 0.06 0.00 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 22 6 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.01 -0.02 23 6 -0.00 0.00 0.00 -0.00 0.03 0.01 0.00 -0.03 -0.01 24 6 0.00 -0.00 -0.01 0.00 -0.02 -0.04 -0.00 0.02 0.04 25 1 -0.00 0.03 0.07 -0.00 0.20 0.50 0.00 -0.20 -0.50 26 1 0.00 -0.02 -0.00 0.00 -0.34 -0.05 -0.00 0.34 0.05 27 1 -0.00 0.01 -0.01 -0.00 0.14 -0.18 0.00 -0.15 0.19 28 1 0.00 0.00 0.00 -0.00 0.06 0.14 0.00 -0.06 -0.15 29 1 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 30 1 0.00 -0.14 -0.19 -0.00 0.02 0.03 0.00 -0.04 -0.06 31 1 -0.00 0.12 -0.65 -0.00 0.01 -0.07 -0.00 0.01 -0.05 32 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 83 84 A1 B2 A1 Frequencies -- 3163.7009 3163.8706 3164.4584 Red. masses -- 1.0880 1.0880 1.0878 Frc consts -- 6.4160 6.4166 6.4179 IR Inten -- 1.6585 0.2788 28.0318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.05 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.01 -0.03 -0.00 0.01 -0.03 0.00 -0.01 0.02 7 6 0.00 0.02 0.03 -0.00 0.02 0.03 0.00 -0.01 -0.01 8 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 0.01 -0.02 10 1 -0.00 0.10 -0.25 0.00 0.13 -0.32 0.00 -0.08 0.19 11 1 0.00 0.07 -0.01 -0.00 0.05 -0.01 0.00 0.01 -0.00 12 1 0.00 -0.24 -0.30 -0.00 -0.26 -0.34 -0.00 0.13 0.16 13 1 0.00 -0.14 0.35 -0.00 -0.16 0.40 -0.00 0.08 -0.20 14 1 0.00 0.03 -0.00 0.00 0.04 -0.01 -0.00 -0.03 0.01 15 1 -0.00 -0.03 0.04 0.00 0.02 -0.03 0.00 -0.09 0.12 16 1 -0.00 0.06 0.35 0.00 -0.00 -0.02 -0.00 0.10 0.58 17 6 -0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.05 18 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.01 -0.03 -0.00 0.01 0.03 -0.00 0.01 0.02 22 6 0.00 -0.02 0.03 -0.00 0.02 -0.03 -0.00 0.01 -0.01 23 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.00 0.01 0.02 0.00 -0.01 -0.03 -0.00 -0.01 -0.02 25 1 0.00 -0.10 -0.25 -0.00 0.13 0.32 -0.00 0.08 0.19 26 1 0.00 -0.07 -0.01 -0.00 0.05 0.01 -0.00 -0.01 -0.00 27 1 -0.00 0.24 -0.30 0.00 -0.26 0.34 0.00 -0.13 0.16 28 1 -0.00 0.14 0.35 0.00 -0.16 -0.40 0.00 -0.08 -0.20 29 1 0.00 -0.03 -0.00 -0.00 0.04 0.01 -0.00 0.03 0.01 30 1 -0.00 0.03 0.04 -0.00 0.02 0.03 -0.00 0.09 0.12 31 1 0.00 -0.06 0.35 0.00 -0.00 0.02 0.00 -0.10 0.58 32 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 85 86 87 B2 A1 B2 Frequencies -- 3174.8813 3174.9291 3185.8252 Red. masses -- 1.0922 1.0922 1.0969 Frc consts -- 6.4865 6.4867 6.5594 IR Inten -- 15.1324 33.3126 40.5867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.02 -0.04 -0.00 0.02 -0.04 -0.00 0.01 -0.02 7 6 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.03 8 6 0.00 0.04 -0.00 -0.00 0.04 -0.00 -0.00 -0.04 0.01 9 6 0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.01 10 1 0.00 -0.08 0.21 -0.00 -0.09 0.21 -0.00 0.06 -0.15 11 1 0.00 -0.41 0.06 -0.00 -0.41 0.06 -0.00 0.44 -0.07 12 1 0.00 0.14 0.18 -0.00 0.14 0.18 -0.00 0.28 0.35 13 1 -0.00 -0.17 0.43 -0.00 -0.17 0.43 -0.00 -0.10 0.24 14 1 -0.00 0.04 -0.01 -0.00 0.04 -0.01 0.00 0.02 -0.00 15 1 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 22 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.03 23 6 -0.00 0.04 0.00 0.00 -0.04 -0.00 0.00 -0.04 -0.01 24 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.01 25 1 0.00 -0.08 -0.21 -0.00 0.09 0.21 -0.00 0.06 0.15 26 1 0.00 -0.41 -0.06 -0.00 0.41 0.06 -0.00 0.44 0.07 27 1 -0.00 0.14 -0.18 0.00 -0.14 0.18 -0.00 0.28 -0.35 28 1 0.00 -0.17 -0.43 -0.00 0.17 0.43 0.00 -0.10 -0.24 29 1 -0.00 0.04 0.01 0.00 -0.04 -0.01 -0.00 0.02 0.00 30 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 31 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 32 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 88 89 90 A1 B2 A1 Frequencies -- 3185.9280 3230.1235 3232.5485 Red. masses -- 1.0969 1.0925 1.0921 Frc consts -- 6.5597 6.7160 6.7239 IR Inten -- 7.5938 104.8307 8.1896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.06 0.01 0.00 -0.06 0.01 6 6 0.00 0.01 -0.02 0.00 0.00 0.01 -0.00 0.00 0.01 7 6 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.06 -0.15 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 0.00 0.44 -0.07 0.00 -0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.28 0.35 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.10 0.24 0.00 0.02 -0.06 -0.00 0.02 -0.06 14 1 0.00 0.03 -0.01 -0.00 0.69 -0.11 -0.00 0.69 -0.11 15 1 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.06 -0.01 -0.00 0.06 0.01 21 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.01 22 6 -0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 0.04 0.01 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 -0.06 -0.15 -0.00 0.00 0.00 0.00 -0.00 0.00 26 1 0.00 -0.44 -0.07 0.00 -0.00 -0.00 -0.00 0.01 0.00 27 1 0.00 -0.28 0.35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 0.10 0.24 0.00 0.02 0.06 -0.00 -0.02 -0.06 29 1 0.00 -0.03 -0.01 -0.00 0.69 0.11 0.00 -0.69 -0.11 30 1 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 31 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 32 8 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Molecular mass: 234.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1616.745191 11305.438445 12922.183636 X 0.000000 -0.000000 1.000000 Y 1.000000 -0.000000 -0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05357 0.00766 0.00670 Rotational constants (GHZ): 1.11628 0.15963 0.13966 Zero-point vibrational energy 677625.8 (Joules/Mol) 161.95645 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.73 24.97 43.49 80.08 85.73 (Kelvin) 216.33 216.52 258.06 311.56 335.13 406.22 477.23 565.47 597.96 603.32 641.64 692.51 753.32 792.05 799.60 910.50 918.57 976.45 992.32 1008.42 1023.92 1049.73 1076.97 1136.83 1143.01 1168.41 1235.46 1236.63 1244.77 1247.73 1366.26 1368.26 1376.70 1422.73 1423.42 1461.56 1463.81 1468.35 1469.24 1469.94 1475.49 1512.73 1515.13 1554.48 1596.49 1602.07 1705.33 1705.74 1724.97 1733.04 1746.25 1751.24 1862.25 1878.12 1954.22 1959.23 1985.49 2004.13 2115.03 2123.17 2146.79 2154.82 2197.36 2199.30 2274.02 2299.34 2326.06 2337.18 2359.71 2360.64 2446.90 4474.20 4476.52 4526.58 4541.23 4541.41 4551.86 4552.10 4552.95 4567.95 4568.01 4583.69 4583.84 4647.43 4650.92 Zero-point correction= 0.258094 (Hartree/Particle) Thermal correction to Energy= 0.273188 Thermal correction to Enthalpy= 0.274132 Thermal correction to Gibbs Free Energy= 0.212008 Sum of electronic and zero-point Energies= -731.377887 Sum of electronic and thermal Energies= -731.362793 Sum of electronic and thermal Enthalpies= -731.361849 Sum of electronic and thermal Free Energies= -731.423973 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 171.428 58.359 130.751 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.253 Rotational 0.889 2.981 32.446 Vibrational 169.650 52.398 56.051 Vibration 1 0.593 1.987 8.254 Vibration 2 0.593 1.986 6.916 Vibration 3 0.594 1.984 5.815 Vibration 4 0.596 1.975 4.605 Vibration 5 0.597 1.974 4.471 Vibration 6 0.618 1.902 2.668 Vibration 7 0.618 1.902 2.666 Vibration 8 0.629 1.868 2.335 Vibration 9 0.645 1.816 1.988 Vibration 10 0.654 1.791 1.856 Vibration 11 0.681 1.706 1.519 Vibration 12 0.714 1.612 1.252 Vibration 13 0.760 1.485 0.989 Vibration 14 0.779 1.436 0.907 Vibration 15 0.782 1.428 0.894 Vibration 16 0.805 1.370 0.808 Vibration 17 0.838 1.291 0.707 Vibration 18 0.879 1.198 0.602 Vibration 19 0.906 1.139 0.543 Vibration 20 0.911 1.127 0.532 Q Log10(Q) Ln(Q) Total Bot 0.304187D-97 -97.516859 -224.540867 Total V=0 0.157779D+22 21.198050 48.810313 Vib (Bot) 0.785460-112 -112.104876 -258.131016 Vib (Bot) 1 0.234129D+02 1.369456 3.153288 Vib (Bot) 2 0.119357D+02 1.076849 2.479537 Vib (Bot) 3 0.685001D+01 0.835691 1.924251 Vib (Bot) 4 0.371185D+01 0.569591 1.311531 Vib (Bot) 5 0.346579D+01 0.539803 1.242942 Vib (Bot) 6 0.134847D+01 0.129842 0.298973 Vib (Bot) 7 0.134721D+01 0.129436 0.298037 Vib (Bot) 8 0.112007D+01 0.049244 0.113387 Vib (Bot) 9 0.914777D+00 -0.038685 -0.089075 Vib (Bot) 10 0.844495D+00 -0.073403 -0.169016 Vib (Bot) 11 0.680114D+00 -0.167418 -0.385495 Vib (Bot) 12 0.562731D+00 -0.249700 -0.574954 Vib (Bot) 13 0.455802D+00 -0.341224 -0.785697 Vib (Bot) 14 0.423912D+00 -0.372725 -0.858230 Vib (Bot) 15 0.418952D+00 -0.377836 -0.869999 Vib (Bot) 16 0.385788D+00 -0.413652 -0.952468 Vib (Bot) 17 0.347081D+00 -0.459569 -1.058197 Vib (Bot) 18 0.307274D+00 -0.512474 -1.180015 Vib (Bot) 19 0.284931D+00 -0.545260 -1.255507 Vib (Bot) 20 0.280819D+00 -0.551574 -1.270045 Vib (V=0) 0.407411D+07 6.610033 15.220164 Vib (V=0) 1 0.239183D+02 1.378730 3.174642 Vib (V=0) 2 0.124462D+02 1.095037 2.521415 Vib (V=0) 3 0.736824D+01 0.867364 1.997179 Vib (V=0) 4 0.424538D+01 0.627916 1.445830 Vib (V=0) 5 0.400167D+01 0.602242 1.386713 Vib (V=0) 6 0.193819D+01 0.287395 0.661752 Vib (V=0) 7 0.193700D+01 0.287130 0.661142 Vib (V=0) 8 0.172660D+01 0.237192 0.546154 Vib (V=0) 9 0.154250D+01 0.188227 0.433408 Vib (V=0) 10 0.148141D+01 0.170676 0.392997 Vib (V=0) 11 0.134413D+01 0.128441 0.295747 Vib (V=0) 12 0.125277D+01 0.097872 0.225359 Vib (V=0) 13 0.117658D+01 0.070620 0.162609 Vib (V=0) 14 0.115552D+01 0.062776 0.144547 Vib (V=0) 15 0.115232D+01 0.061573 0.141777 Vib (V=0) 16 0.113153D+01 0.053667 0.123572 Vib (V=0) 17 0.110866D+01 0.044798 0.103151 Vib (V=0) 18 0.108687D+01 0.036178 0.083303 Vib (V=0) 19 0.107549D+01 0.031605 0.072774 Vib (V=0) 20 0.107346D+01 0.030787 0.070889 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.140789D+09 8.148568 18.762772 Rotational 0.275073D+07 6.439448 14.827377 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010975 -0.000000000 -0.000007266 2 6 -0.000001871 0.000000000 -0.000000395 3 6 -0.000000493 0.000000000 0.000004701 4 6 0.000000756 -0.000000000 -0.000000110 5 6 -0.000004248 0.000000000 0.000001250 6 6 -0.000000764 -0.000000000 -0.000001915 7 6 -0.000000042 0.000000000 0.000002639 8 6 0.000002264 -0.000000000 -0.000001489 9 6 0.000000267 -0.000000000 -0.000001111 10 1 -0.000000075 -0.000000000 -0.000000058 11 1 -0.000000851 0.000000000 0.000000210 12 1 -0.000000102 -0.000000000 -0.000000406 13 1 -0.000000241 0.000000000 0.000000274 14 1 0.000002942 -0.000000000 -0.000000602 15 1 -0.000000352 -0.000000000 -0.000000953 16 1 0.000000527 -0.000000000 0.000000123 17 6 -0.000000367 0.000000000 0.000001877 18 6 -0.000004521 0.000000000 -0.000001382 19 6 0.000000396 -0.000000000 -0.000000653 20 6 -0.000002810 0.000000000 0.000003422 21 6 0.000001464 0.000000000 0.000001452 22 6 -0.000002446 0.000000000 -0.000000992 23 6 0.000002254 -0.000000000 -0.000001503 24 6 0.000001127 -0.000000000 0.000000188 25 1 0.000000024 0.000000000 0.000000092 26 1 -0.000000525 0.000000000 0.000000701 27 1 0.000000334 0.000000000 0.000000252 28 1 -0.000000346 0.000000000 0.000000115 29 1 0.000001703 -0.000000000 -0.000002473 30 1 0.000000740 0.000000000 0.000000696 31 1 0.000000092 -0.000000000 -0.000000533 32 8 -0.000005812 0.000000000 0.000003848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010975 RMS 0.000001981 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006970 RMS 0.000001125 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 --- 0.00058 0.00110 0.00296 0.00455 0.01094 Eigenvalues --- 0.01139 0.01552 0.01577 0.01713 0.01715 Eigenvalues --- 0.01782 0.01835 0.02199 0.02204 0.02377 Eigenvalues --- 0.02387 0.02407 0.02439 0.02609 0.02614 Eigenvalues --- 0.02622 0.02660 0.02751 0.02753 0.02828 Eigenvalues --- 0.02837 0.02877 0.02963 0.04970 0.10932 Eigenvalues --- 0.10938 0.11500 0.11522 0.11945 0.12103 Eigenvalues --- 0.12222 0.12385 0.12387 0.12858 0.12865 Eigenvalues --- 0.13781 0.13937 0.14181 0.14424 0.15085 Eigenvalues --- 0.17309 0.17321 0.19378 0.19399 0.19582 Eigenvalues --- 0.19609 0.20024 0.20721 0.20732 0.21566 Eigenvalues --- 0.27671 0.27814 0.28455 0.31477 0.31994 Eigenvalues --- 0.33988 0.34447 0.34460 0.35091 0.35296 Eigenvalues --- 0.35300 0.35450 0.35457 0.35604 0.35618 Eigenvalues --- 0.35731 0.35733 0.36190 0.36196 0.36685 Eigenvalues --- 0.40375 0.40397 0.41534 0.41556 0.45015 Eigenvalues --- 0.45034 0.45684 0.45762 0.50229 0.50250 Eigenvalues --- 0.51978 0.52183 0.73762 0.92497 0.94930 Angle between quadratic step and forces= 25.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.21D-08 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79630 0.00000 0.00000 0.00001 0.00001 2.79632 R2 2.79630 0.00000 0.00000 0.00001 0.00001 2.79632 R3 2.32404 -0.00001 0.00000 -0.00001 -0.00001 2.32402 R4 2.56093 0.00000 0.00000 0.00000 0.00000 2.56093 R5 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R6 2.76039 -0.00000 0.00000 -0.00000 -0.00000 2.76039 R7 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R8 2.65703 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R9 2.66289 -0.00000 0.00000 -0.00000 -0.00000 2.66289 R10 2.62324 -0.00000 0.00000 0.00000 0.00000 2.62324 R11 2.03836 -0.00000 0.00000 -0.00000 -0.00000 2.03836 R12 2.63038 0.00000 0.00000 0.00000 0.00000 2.63039 R13 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R14 2.63035 -0.00000 0.00000 -0.00001 -0.00001 2.63034 R15 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R16 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R17 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R18 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R19 2.56093 0.00000 0.00000 0.00000 0.00000 2.56093 R20 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R21 2.76039 -0.00000 0.00000 -0.00000 -0.00000 2.76039 R22 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R23 2.65703 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R24 2.66289 -0.00000 0.00000 -0.00000 -0.00000 2.66289 R25 2.62324 -0.00000 0.00000 0.00000 0.00000 2.62324 R26 2.03836 -0.00000 0.00000 -0.00000 -0.00000 2.03836 R27 2.63038 0.00000 0.00000 0.00000 0.00000 2.63039 R28 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R29 2.63035 -0.00000 0.00000 -0.00001 -0.00001 2.63034 R30 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R31 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R32 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R33 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 A1 1.97198 -0.00001 0.00000 -0.00003 -0.00003 1.97195 A2 2.15560 0.00000 0.00000 0.00001 0.00001 2.15562 A3 2.15560 0.00000 0.00000 0.00001 0.00001 2.15562 A4 2.31545 0.00000 0.00000 0.00001 0.00001 2.31546 A5 1.98032 -0.00000 0.00000 -0.00000 -0.00000 1.98031 A6 1.98741 -0.00000 0.00000 -0.00001 -0.00001 1.98741 A7 2.38786 -0.00000 0.00000 -0.00002 -0.00002 2.38784 A8 1.96085 0.00000 0.00000 0.00001 0.00001 1.96085 A9 1.93448 0.00000 0.00000 0.00001 0.00001 1.93449 A10 2.20273 -0.00000 0.00000 -0.00000 -0.00000 2.20273 A11 2.02370 0.00000 0.00000 0.00001 0.00001 2.02371 A12 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 A13 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A14 2.07485 0.00000 0.00000 0.00003 0.00003 2.07488 A15 2.10705 -0.00000 0.00000 -0.00003 -0.00003 2.10702 A16 2.10956 0.00000 0.00000 0.00000 0.00000 2.10957 A17 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A18 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A19 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A20 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A21 2.09724 0.00000 0.00000 0.00001 0.00001 2.09724 A22 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A23 2.09956 0.00000 0.00000 0.00001 0.00001 2.09957 A24 2.09344 -0.00000 0.00000 -0.00001 -0.00001 2.09343 A25 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A26 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A27 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A28 2.31545 0.00000 0.00000 0.00001 0.00001 2.31546 A29 1.98032 -0.00000 0.00000 -0.00000 -0.00000 1.98031 A30 1.98741 -0.00000 0.00000 -0.00001 -0.00001 1.98741 A31 2.38786 -0.00000 0.00000 -0.00002 -0.00002 2.38784 A32 1.96085 0.00000 0.00000 0.00001 0.00001 1.96085 A33 1.93448 0.00000 0.00000 0.00001 0.00001 1.93449 A34 2.20273 -0.00000 0.00000 -0.00000 -0.00000 2.20273 A35 2.02370 0.00000 0.00000 0.00001 0.00001 2.02371 A36 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05675 A37 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A38 2.07485 0.00000 0.00000 0.00003 0.00003 2.07488 A39 2.10705 -0.00000 0.00000 -0.00003 -0.00003 2.10702 A40 2.10956 0.00000 0.00000 0.00000 0.00000 2.10957 A41 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A42 2.09170 -0.00000 0.00000 -0.00000 -0.00000 2.09170 A43 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08718 A44 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A45 2.09724 0.00000 0.00000 0.00001 0.00001 2.09724 A46 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A47 2.09956 0.00000 0.00000 0.00001 0.00001 2.09957 A48 2.09344 -0.00000 0.00000 -0.00001 -0.00001 2.09343 A49 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A50 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A51 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D45 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D46 -3.14159 0.00000 0.00000 0.00000 -0.00000 -3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D52 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D55 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D57 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D59 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D60 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D61 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D62 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D64 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D65 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D66 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D69 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D70 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D72 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-5.314295D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4797 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4797 -DE/DX = 0.0 ! ! R3 R(1,32) 1.2298 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3552 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4607 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0881 -DE/DX = 0.0 ! ! R8 R(4,5) 1.406 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4091 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3882 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0787 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3919 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3919 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0837 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3856 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0835 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.3552 -DE/DX = 0.0 ! ! R20 R(17,31) 1.0844 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4607 -DE/DX = 0.0 ! ! R22 R(18,30) 1.0881 -DE/DX = 0.0 ! ! R23 R(19,20) 1.406 -DE/DX = 0.0 ! ! R24 R(19,24) 1.4091 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3882 -DE/DX = 0.0 ! ! R26 R(20,29) 1.0787 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3919 -DE/DX = 0.0 ! ! R28 R(21,28) 1.0837 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3919 -DE/DX = 0.0 ! ! R30 R(22,27) 1.0837 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3856 -DE/DX = 0.0 ! ! R32 R(23,26) 1.0835 -DE/DX = 0.0 ! ! R33 R(24,25) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.9859 -DE/DX = 0.0 ! ! A2 A(2,1,32) 123.507 -DE/DX = 0.0 ! ! A3 A(17,1,32) 123.507 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.6657 -DE/DX = 0.0 ! ! A5 A(1,2,16) 113.4639 -DE/DX = 0.0 ! ! A6 A(3,2,16) 113.8705 -DE/DX = 0.0 ! ! A7 A(2,3,4) 136.8143 -DE/DX = 0.0 ! ! A8 A(2,3,15) 112.3481 -DE/DX = 0.0 ! ! A9 A(4,3,15) 110.8375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 126.2072 -DE/DX = 0.0 ! ! A11 A(3,4,9) 115.9495 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.8433 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3949 -DE/DX = 0.0 ! ! A14 A(4,5,14) 118.8803 -DE/DX = 0.0 ! ! A15 A(6,5,14) 120.7248 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.8691 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.2851 -DE/DX = 0.0 ! ! A18 A(7,6,13) 119.8458 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.587 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.2502 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.1628 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.7592 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.2957 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.9451 -DE/DX = 0.0 ! ! A25 A(4,9,8) 121.5465 -DE/DX = 0.0 ! ! A26 A(4,9,10) 119.058 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.3955 -DE/DX = 0.0 ! ! A28 A(1,17,18) 132.6657 -DE/DX = 0.0 ! ! A29 A(1,17,31) 113.4639 -DE/DX = 0.0 ! ! A30 A(18,17,31) 113.8705 -DE/DX = 0.0 ! ! A31 A(17,18,19) 136.8143 -DE/DX = 0.0 ! ! A32 A(17,18,30) 112.3481 -DE/DX = 0.0 ! ! A33 A(19,18,30) 110.8375 -DE/DX = 0.0 ! ! A34 A(18,19,20) 126.2072 -DE/DX = 0.0 ! ! A35 A(18,19,24) 115.9495 -DE/DX = 0.0 ! ! A36 A(20,19,24) 117.8433 -DE/DX = 0.0 ! ! A37 A(19,20,21) 120.3949 -DE/DX = 0.0 ! ! A38 A(19,20,29) 118.8803 -DE/DX = 0.0 ! ! A39 A(21,20,29) 120.7248 -DE/DX = 0.0 ! ! A40 A(20,21,22) 120.8691 -DE/DX = 0.0 ! ! A41 A(20,21,28) 119.2851 -DE/DX = 0.0 ! ! A42 A(22,21,28) 119.8458 -DE/DX = 0.0 ! ! A43 A(21,22,23) 119.587 -DE/DX = 0.0 ! ! A44 A(21,22,27) 120.2502 -DE/DX = 0.0 ! ! A45 A(23,22,27) 120.1628 -DE/DX = 0.0 ! ! A46 A(22,23,24) 119.7592 -DE/DX = 0.0 ! ! A47 A(22,23,26) 120.2957 -DE/DX = 0.0 ! ! A48 A(24,23,26) 119.9451 -DE/DX = 0.0 ! ! A49 A(19,24,23) 121.5465 -DE/DX = 0.0 ! ! A50 A(19,24,25) 119.058 -DE/DX = 0.0 ! ! A51 A(23,24,25) 119.3955 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) -180.0 -DE/DX = 0.0 ! ! D5 D(2,1,17,18) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,17,31) 0.0 -DE/DX = 0.0 ! ! D7 D(32,1,17,18) 0.0 -DE/DX = 0.0 ! ! D8 D(32,1,17,31) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) -180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) -180.0 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) -180.0 -DE/DX = 0.0 ! ! D32 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) -180.0 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) -180.0 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D41 D(1,17,18,19) 0.0 -DE/DX = 0.0 ! ! D42 D(1,17,18,30) 180.0 -DE/DX = 0.0 ! ! D43 D(31,17,18,19) 180.0 -DE/DX = 0.0 ! ! D44 D(31,17,18,30) 0.0 -DE/DX = 0.0 ! ! D45 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D46 D(17,18,19,24) -180.0 -DE/DX = 0.0 ! ! D47 D(30,18,19,20) 180.0 -DE/DX = 0.0 ! ! D48 D(30,18,19,24) 0.0 -DE/DX = 0.0 ! ! D49 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D50 D(18,19,20,29) 0.0 -DE/DX = 0.0 ! ! D51 D(24,19,20,21) 0.0 -DE/DX = 0.0 ! ! D52 D(24,19,20,29) -180.0 -DE/DX = 0.0 ! ! D53 D(18,19,24,23) 180.0 -DE/DX = 0.0 ! ! D54 D(18,19,24,25) 0.0 -DE/DX = 0.0 ! ! D55 D(20,19,24,23) 0.0 -DE/DX = 0.0 ! ! D56 D(20,19,24,25) -180.0 -DE/DX = 0.0 ! ! D57 D(19,20,21,22) 0.0 -DE/DX = 0.0 ! ! D58 D(19,20,21,28) -180.0 -DE/DX = 0.0 ! ! D59 D(29,20,21,22) -180.0 -DE/DX = 0.0 ! ! D60 D(29,20,21,28) 0.0 -DE/DX = 0.0 ! ! D61 D(20,21,22,23) 0.0 -DE/DX = 0.0 ! ! D62 D(20,21,22,27) -180.0 -DE/DX = 0.0 ! ! D63 D(28,21,22,23) 180.0 -DE/DX = 0.0 ! ! D64 D(28,21,22,27) 0.0 -DE/DX = 0.0 ! ! D65 D(21,22,23,24) 0.0 -DE/DX = 0.0 ! ! D66 D(21,22,23,26) 180.0 -DE/DX = 0.0 ! ! D67 D(27,22,23,24) 180.0 -DE/DX = 0.0 ! ! D68 D(27,22,23,26) 0.0 -DE/DX = 0.0 ! ! D69 D(22,23,24,19) 0.0 -DE/DX = 0.0 ! ! D70 D(22,23,24,25) 180.0 -DE/DX = 0.0 ! ! D71 D(26,23,24,19) 180.0 -DE/DX = 0.0 ! ! D72 D(26,23,24,25) 0.0 -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 0.453516D+00 0.115272D+01 0.384507D+01 x -0.378150D+00 -0.961161D+00 -0.320609D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.250359D+00 0.636348D+00 0.212263D+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 0.247478D+03 0.366725D+02 0.408037D+02 aniso 0.257439D+03 0.381485D+02 0.424460D+02 xx 0.282522D+03 0.418654D+02 0.465815D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108905D+03 0.161380D+02 0.179560D+02 zx 0.807281D+02 0.119627D+02 0.133103D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.351009D+03 0.520141D+02 0.578735D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000003 0.00000000 6 2.33160812 -0.00000003 1.54366939 6 4.81832302 -0.00000003 0.93161804 6 6.32121593 -0.00000003 -1.38378173 6 5.37743828 -0.00000003 -3.86754372 6 7.02114697 -0.00000003 -5.91195348 6 9.62637379 -0.00000003 -5.54904640 6 10.59709124 -0.00000003 -3.10437160 6 8.96404629 -0.00000003 -1.05752413 1 9.73243074 -0.00000003 0.84234145 1 12.62128757 -0.00000003 -2.79683335 1 10.89228997 -0.00000003 -7.15886885 1 6.25677441 -0.00000003 -7.81190222 1 3.35928160 -0.00000003 -4.15385470 1 6.03200548 -0.00000003 2.59139803 1 1.97423967 -0.00000003 3.56151264 6 -2.33160812 -0.00000003 1.54366939 6 -4.81832302 -0.00000003 0.93161804 6 -6.32121593 -0.00000003 -1.38378173 6 -5.37743828 -0.00000003 -3.86754372 6 -7.02114697 -0.00000003 -5.91195348 6 -9.62637379 -0.00000003 -5.54904640 6 -10.59709124 -0.00000004 -3.10437160 6 -8.96404629 -0.00000003 -1.05752413 1 -9.73243074 -0.00000003 0.84234145 1 -12.62128757 -0.00000004 -2.79683335 1 -10.89228997 -0.00000004 -7.15886885 1 -6.25677441 -0.00000003 -7.81190222 1 -3.35928160 -0.00000003 -4.15385470 1 -6.03200548 -0.00000003 2.59139803 1 -1.97423967 -0.00000003 3.56151264 8 0.00000000 -0.00000003 -2.32403810 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.453516D+00 0.115272D+01 0.384507D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.453516D+00 0.115272D+01 0.384507D+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 0.247478D+03 0.366725D+02 0.408037D+02 aniso 0.257439D+03 0.381485D+02 0.424460D+02 xx 0.404456D+03 0.599342D+02 0.666858D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108905D+03 0.161380D+02 0.179560D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.229075D+03 0.339453D+02 0.377693D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C17H14O1\BESSELMAN\25-D ec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C17H14O UW-Bootcamp cis,cis-dibenzylacetone\\0,1\C,0.0 000000001,-0.0000000174,0.0000000001\C,0.,0.000000008,1.479739929\C,0. 9964956893,0.0000000148,2.3981753353\C,2.4571719896,0.0000000014,2.384 9181101\C,3.2773983677,-0.0000000256,1.2429149552\C,4.6596397523,-0.00 00000359,1.3709543381\C,5.2605676953,-0.0000000197,2.6264929768\C,4.46 54578875,0.0000000071,3.7689645744\C,3.0852560556,0.0000000174,3.64634 25509\H,2.471429654,0.0000000383,4.5403839491\H,4.9210821449,0.0000000 198,4.7519560502\H,6.3406895961,-0.0000000279,2.7147906632\H,5.2746748 302,-0.0000000567,0.4786588436\H,2.8141721833,-0.0000000382,0.26878944 81\H,0.6186874709,0.0000000357,3.4185635191\H,-0.9947449884,0.00000002 44,1.9115213339\C,-1.3622496955,-0.0000000151,-0.5778460208\C,-1.81862 53535,-0.0000000329,-1.8538744348\C,-1.2360191655,-0.0000000611,-3.193 3971252\C,0.1356124026,-0.0000000788,-3.5025400671\C,0.5575115902,-0.0 000001053,-4.8250325639\C,-0.3636727889,-0.0000001149,-5.8685415508\C, -1.7259274564,-0.0000000977,-5.5827038718\C,-2.1520174133,-0.000000071 3,-4.2642044953\H,-3.2147749531,-0.000000058,-4.0482431916\H,-2.452946 545,-0.000000105,-6.386015113\H,-0.0231665714,-0.0000001357,-6.8973832 868\H,1.619133844,-0.0000001186,-5.0427883602\H,0.8515008823,-0.000000 0714,-2.6956926923\H,-2.9055315301,-0.0000000239,-1.9045307157\H,-2.14 82009956,0.0000000049,0.1693041163\O,1.0254527999,-0.0000000383,-0.678 9134443\\Version=ES64L-G16RevC.01\State=1-A1\HF=-731.6359812\RMSD=4.48 2e-09\RMSF=1.981e-06\ZeroPoint=0.258094\Thermal=0.2731877\ETot=-731.36 27935\HTot=-731.3618493\GTot=-731.4239731\Dipole=-0.37815,0.,0.2503588 \DipoleDeriv=1.2130314,0.,1.117627,0.,0.2292232,0.,1.1176266,0.,2.1611 921,-0.6253604,0.,-0.8226702,0.,-0.1799309,0.,-0.9117915,0.,-1.2089855 ,1.2249432,0.,0.953416,0.,-0.0678339,0.,0.1845176,0.,0.421194,-0.53038 31,0.,-0.3245888,0.,-0.0035978,0.,0.0605571,0.,-0.0357702,0.0579776,0. ,0.1157014,0.,-0.0656141,0.,-0.1996123,0.,-0.2354057,-0.0984616,0.,-0. 2142342,0.,-0.1329928,0.,-0.2278525,0.,-0.0744456,0.0260678,0.,-0.0809 136,0.,-0.1153868,0.,-0.0180819,0.,0.0241008,-0.1985496,0.,0.0361527,0 .,-0.1416705,0.,0.1935487,0.,0.1486234,0.135396,0.,-0.0672266,0.,-0.11 22291,0.,0.1669996,0.,0.2099221,0.0082003,0.,0.1095508,0.,0.1261068,0. ,0.062877,0.,-0.0294808,0.0210573,0.,-0.0768656,0.,0.1352172,0.,-0.083 9901,0.,-0.0877626,-0.1105425,0.,-0.029966,0.,0.1310668,0.,-0.0173162, 0.,0.0666809,-0.008342,0.,0.0486457,0.,0.1289713,0.,0.0972507,0.,-0.02 74843,0.2099244,0.,0.1177958,0.,0.1143911,0.,0.088466,0.,0.11132,0.021 8402,0.,0.0062225,0.,0.0956319,0.,0.0608021,0.,-0.105622,-0.1000464,0. ,0.036974,0.,0.1201782,0.,0.0107341,0.,0.0049617,-0.4964483,0.,-0.8571 087,0.,-0.179931,0.,-0.7679875,0.,-1.3378972,0.1346745,0.,-0.2779579,0 .,-0.0678339,0.,0.4909403,0.,1.5114628,-0.0162765,0.,0.2786333,0.,-0.0 035978,0.,-0.1065124,0.,-0.5498768,-0.1605001,0.,-0.2922873,0.,-0.0656 141,0.,0.0230261,0.,-0.0169277,0.0808221,0.,-0.1518031,0.,-0.1329929,0 .,-0.1381847,0.,-0.2537293,0.0599895,0.,-0.0036927,0.,-0.1153868,0.,-0 .0665245,0.,-0.0098209,0.0131042,0.,0.2833289,0.,-0.1416705,0.,0.12593 31,0.,-0.0630302,0.1626888,0.,0.1785768,0.,-0.1122291,0.,-0.0556493,0. ,0.1826291,-0.0857222,0.,0.0230364,0.,0.1261068,0.,0.0697102,0.,0.0644 418,-0.0133408,0.,-0.0985813,0.,0.1352172,0.,-0.0914567,0.,-0.0533647, 0.0566532,0.,0.0536058,0.,0.1310668,0.,0.0409559,0.,-0.1005148,-0.0770 15,0.,0.0681207,0.,0.1289713,0.,0.0195157,0.,0.0411885,0.0522055,0.,0. 021564,0.,0.1143911,0.,0.0508937,0.,0.2690387,-0.11028,0.,0.0047587,0. ,0.0956319,0.,-0.0498209,0.,0.0264983,-0.0282025,0.,0.0412093,0.,0.120 1782,0.,0.0674491,0.,-0.0668823,-0.819105,0.,-0.1970234,0.,-0.2938376, 0.,-0.1970231,0.,-0.9862535\Polar=282.5215592,-0.0000002,108.9048166,8 0.7280716,0.0000034,351.0088475\Quadrupole=5.4381764,-13.1629271,7.724 7507,-0.0000001,2.6952554,0.0000003\PG=C02V [C2(C1O1),SGV(C16H14)]\NIm ag=0\\0.73125648,0.,0.19426491,-0.16053468,0.,0.59506367,-0.10940072,0 .,0.01164204,0.70842227,0.,-0.07543143,0.,0.,0.11177091,-0.03737299,0. ,-0.17488778,0.07299945,0.,0.62257062,0.01571015,0.,-0.03149163,-0.284 33655,0.,-0.13016421,0.66270486,0.,0.00216321,0.,0.,-0.05354399,0.,0., 0.14298163,-0.02043302,0.,-0.02754552,-0.18042240,0.,-0.26256757,0.092 33067,0.,0.67730198,-0.00341289,0.,0.01206240,-0.03222495,0.,-0.023148 47,-0.21822189,0.,0.02726394,0.62521555,0.,-0.00578590,0.,0.,0.0047833 1,0.,0.,-0.06417432,0.,0.,0.15323602,-0.00141145,0.,0.00186432,-0.0208 4149,0.,0.00960925,-0.00414809,0.,-0.10601892,-0.02501864,0.,0.6417962 8,0.00144699,0.,-0.00357448,0.00492540,0.,0.00517815,-0.03005338,0.,0. 02410504,-0.16985545,0.,0.05219756,0.67602188,0.,0.00005179,0.,0.,-0.0 0055796,0.,0.,0.00216034,0.,0.,-0.06822624,0.,0.,0.14123104,-0.0029609 7,0.,0.00459444,-0.00518469,0.,-0.00594438,0.01470697,0.,0.01093275,0. 09470491,0.,-0.24802835,0.05665909,0.,0.71652860,0.00011309,0.,0.00022 341,-0.00121187,0.,-0.00256474,0.00674701,0.,0.00629907,-0.03869962,0. ,0.06181857,-0.33138865,0.,-0.04944023,0.68007221,0.,0.00016980,0.,0., 0.00062046,0.,0.,0.00669301,0.,0.,0.00756395,0.,0.,-0.06348360,0.,0.,0 .13334999,0.00180332,0.,-0.00023925,-0.00111757,0.,-0.00188391,0.00597 438,0.,-0.00302920,0.02093845,0.,0.03975057,0.01271130,0.,-0.13470445, -0.03695172,0.00000001,0.70893955,0.00052758,0.,0.00120972,0.00001360, 0.,-0.00006789,-0.00140277,0.,-0.00069366,0.00184159,0.,0.00596170,-0. 01862390,0.,-0.03606446,-0.16722799,0.,-0.10755037,0.73571868,0.,-0.00 014455,0.,0.,0.00007453,0.,0.,-0.00128747,0.,0.,-0.00699679,0.,0.,0.00 725182,0.,0.,-0.06308149,0.,0.,0.13519798,-0.00098641,0.,0.00166418,-0 .00091680,0.,-0.00059015,0.00048355,0.,-0.00293253,0.00369797,0.,-0.06 046920,-0.08059378,0.,0.02261190,-0.04123816,0.,-0.28982664,0.00640295 ,0.,0.65017890,-0.00135322,0.,0.00316678,-0.00316891,0.,-0.00371099,0. 00803987,0.,-0.00157605,-0.02402729,0.,-0.07159134,-0.05325624,0.,0.02 276539,0.06487637,0.,0.03278409,-0.19382499,0.,0.05755102,0.67231679,0 .,-0.00019373,0.,0.,-0.00073842,0.,0.,0.00737961,0.,0.,0.00781890,0.,0 .,-0.00551827,0.,0.,0.00808071,0.,0.,-0.06251465,0.,0.,0.13115926,0.00 110038,0.,-0.00279657,0.00074973,0.,0.00373940,-0.00534193,0.,-0.00606 209,-0.02811169,0.,0.02231170,0.02387266,0.,-0.01053258,-0.01200802,0. ,-0.05800112,0.12388755,0.,-0.26268380,0.03420317,0.,0.72176187,0.0010 5738,0.,-0.00176490,0.00074364,0.,0.00610199,-0.04053703,0.,-0.0368755 0,-0.14449382,0.,-0.03409024,0.05876075,0.,-0.00719744,-0.04534692,0., -0.03040793,-0.03777462,0.,0.07310654,-0.33463926,0.,-0.05339887,0.701 95971,0.,-0.00000200,0.,0.,0.00309293,0.,0.,0.00269544,0.,0.,-0.067359 18,0.,0.,0.00857098,0.,0.,-0.00645492,0.,0.,0.00736977,0.,0.,-0.062941 69,0.,0.,0.13704450,0.00120554,0.,-0.00566982,0.00794924,0.,0.00630154 ,-0.02240505,0.,-0.00314928,-0.08467540,0.,-0.26067315,0.02747814,0.,- 0.05463319,-0.02796149,0.,-0.02066452,0.02533500,0.,0.03966721,0.01113 120,0.,-0.13292639,-0.04161253,0.,0.67757295,-0.00007397,0.,-0.0003333 0,0.00046935,0.,0.00021741,0.00017822,0.,-0.00285732,0.00874599,0.,-0. 00992250,-0.00039307,0.,-0.00307579,-0.00053042,0.,-0.00071436,-0.0054 2128,0.,-0.00204021,-0.01345059,0.,0.02798813,-0.14500457,0.,0.1265488 0,0.15505452,0.,0.00025836,0.,0.,0.00035164,0.,0.,-0.00379094,0.,0.,0. 00313484,0.,0.,0.00551350,0.,0.,-0.00087172,0.,0.,0.00749467,0.,0.,0.0 0379309,0.,0.,-0.03601994,0.,0.,0.02461038,0.00042523,0.,-0.00031863,- 0.00054256,0.,0.00087814,0.00329030,0.,-0.00006332,0.01770238,0.,-0.01 912177,-0.00415410,0.,-0.00420742,-0.00090832,0.,0.00005055,-0.0010811 9,0.,0.00161705,-0.00314971,0.,0.00592385,0.12538962,0.,-0.24433896,-0 .13635563,0.,0.25839194,0.00002620,0.,0.00036850,-0.00052942,0.,0.0000 1281,-0.00007312,0.,-0.00155308,-0.00515711,0.,0.00120080,-0.00089012, 0.,0.00069288,-0.00154683,0.,0.00328165,0.01215590,0.,0.01766360,-0.10 858402,0.,-0.10436795,-0.00882001,0.,-0.03074516,0.00103370,0.,0.00038 680,0.11120207,0.,0.00004240,0.,0.,-0.00021589,0.,0.,0.00038982,0.,0., 0.00758732,0.,0.,-0.00092181,0.,0.,0.00704500,0.,0.,0.00283092,0.,0.,- 0.03572216,0.,0.,0.00270988,0.,0.,-0.00410877,0.,0.,0.02508061,0.00010 688,0.,0.00022954,-0.00014740,0.,-0.00015266,0.00028727,0.,-0.00008042 ,-0.00002847,0.,0.00202974,0.00075165,0.,0.00029471,0.00431535,0.,-0.0 0241842,-0.01343208,0.,-0.01893953,-0.10457769,0.,-0.28570720,0.000558 64,0.,0.00123627,-0.00032493,0.,0.00085102,0.11312094,0.,0.30280140,0. 00022215,0.,0.00004598,-0.00005408,0.,-0.00010193,0.00006369,0.,0.0000 3063,0.00065587,0.,0.00010825,0.00090564,0.,-0.00287288,-0.00935395,0. ,0.00132245,-0.33205472,0.,-0.02212873,-0.01361393,0.,-0.00390479,0.00 016632,0.,0.00358025,-0.00076365,0.,-0.00026306,0.00085034,0.,0.000250 30,0.35293708,0.,0.00012028,0.,0.,-0.00005214,0.,0.,-0.00116478,0.,0., -0.00116289,0.,0.,0.00718247,0.,0.,0.00388563,0.,0.,-0.03731140,0.,0., 0.00366954,0.,0.,0.00740251,0.,0.,0.00004259,0.,0.,-0.00373801,0.,0.,0 .02489952,0.00021614,0.,-0.00016798,0.00004488,0.,0.00008714,0.0000754 2,0.,0.00010180,0.00018612,0.,-0.00128192,-0.00199978,0.,-0.00523678,- 0.02957866,0.,0.00313802,-0.02221276,0.,-0.06262007,0.02693637,0.,0.00 707104,0.00275443,0.,-0.00404447,0.00134049,0.,0.00011182,-0.00061848, 0.,0.00099946,0.02398095,0.,0.06047179,-0.00004106,0.,0.00056075,-0.00 026137,0.,-0.00031926,0.00021957,0.,0.00152890,-0.00523392,0.,-0.00183 751,-0.01430607,0.,0.02754637,-0.14740898,0.,0.12764807,0.01175359,0., -0.01278766,-0.00032130,0.,-0.00290296,-0.00069900,0.,-0.00092456,0.00 002468,0.,0.00010683,0.00037908,0.,-0.00069788,0.00080395,0.,0.0005802 4,0.15428180,0.,0.00009704,0.,0.,-0.00004235,0.,0.,0.00022590,0.,0.,0. 00788492,0.,0.,0.00330454,0.,0.,-0.03702332,0.,0.,0.00301568,0.,0.,0.0 0691041,0.,0.,-0.00076372,0.,0.,-0.00106977,0.,0.,0.00022143,0.,0.,-0. 00370297,0.,0.,0.02562317,-0.00009682,0.,-0.00018134,0.00013711,0.,0.0 0015209,-0.00037927,0.,0.00014060,-0.00117782,0.,0.00151477,-0.0028460 0,0.,0.00625404,0.12748615,0.,-0.24587494,0.01849111,0.,-0.01901217,-0 .00379543,0.,-0.00370157,-0.00100993,0.,0.00011382,0.00009102,0.,-0.00 000497,0.00090974,0.,-0.00099950,-0.00028873,0.,0.00101843,-0.13789572 ,0.,0.25973575,-0.00636527,0.,0.00588670,-0.00185334,0.,-0.00279363,0. 00360471,0.,0.00045731,0.01260245,0.,0.01967601,-0.10954255,0.,-0.1111 4599,-0.00812850,0.,-0.02672494,-0.00496888,0.,0.00009018,-0.00103921, 0.,0.00105702,-0.00237177,0.,0.00443509,0.00057202,0.,0.00138807,0.000 06517,0.,-0.00003624,-0.00037433,0.,-0.00110900,0.00124415,0.,0.000226 49,0.11461982,0.,0.00040155,0.,0.,-0.00079570,0.,0.,-0.00355137,0.,0., 0.00441115,0.,0.,-0.04200118,0.,0.,0.00488704,0.,0.,0.00794400,0.,0.,- 0.00090500,0.,0.,0.00644672,0.,0.,0.00044545,0.,0.,-0.00118411,0.,0.,- 0.00012219,0.,0.,-0.00434930,0.,0.,0.02892132,-0.00097311,0.,0.0036194 8,0.00001768,0.,-0.00156173,0.00079744,0.,0.00131705,-0.01179349,0.,-0 .01850796,-0.10598129,0.,-0.29875689,0.00169622,0.,0.00668411,0.001105 41,0.,0.00099779,0.00026353,0.,0.00062172,0.00359688,0.,-0.00149593,-0 .00046662,0.,-0.00073329,-0.00010741,0.,0.00002366,0.00038211,0.,0.000 34113,-0.00021843,0.,0.00070875,0.11576798,0.,0.31462240,-0.00285042,0 .,-0.00157243,0.00511232,0.,-0.02557522,-0.08682469,0.,0.08889044,-0.0 1396704,0.,0.03012051,-0.00539491,0.,-0.00203555,-0.00012366,0.,0.0016 9778,0.00015904,0.,-0.00020167,0.00004859,0.,-0.00064647,-0.00075384,0 .,0.00297824,-0.00037881,0.,-0.00161413,-0.00003839,0.,-0.00000295,0.0 0002702,0.,-0.00011590,-0.00047848,0.,-0.00005147,0.00001849,0.,-0.000 19143,0.10420862,0.,0.01244577,0.,0.,0.00844630,0.,0.,-0.04201519,0.,0 .,0.00548908,0.,0.,0.00332407,0.,0.,-0.00060105,0.,0.,0.00017429,0.,0. ,0.00015131,0.,0.,-0.00154274,0.,0.,0.00022881,0.,0.,-0.00000180,0.,0. ,0.00004162,0.,0.,-0.00029336,0.,0.,0.00014677,0.,0.,0.02573162,-0.003 99663,0.,0.00097908,0.00609186,0.,-0.02435949,0.08925916,0.,-0.2859735 3,0.00142354,0.,-0.00386638,0.00039850,0.,0.00116797,-0.00016446,0.,-0 .00033170,-0.00013086,0.,0.00024738,0.00026917,0.,0.00036664,-0.004124 11,0.,0.00045296,-0.00042227,0.,0.00077268,0.00005306,0.,0.00000120,0. 00001013,0.,0.00005435,0.00010027,0.,0.00002512,-0.00008997,0.,0.00010 917,-0.08831556,0.,0.31016787,-0.00297668,0.,-0.00186624,-0.28180758,0 .,0.10419119,-0.02454071,0.,0.00760171,0.00100955,0.,-0.00313231,0.000 11043,0.,0.00001147,-0.00003524,0.,0.00008904,0.00004671,0.,-0.0000171 3,-0.00009175,0.,-0.00040143,-0.00086589,0.,0.00047540,0.00002326,0.,- 0.00008424,-0.00011637,0.,-0.00001364,-0.00002201,0.,-0.00000347,-0.00 004532,0.,0.00000948,0.00005776,0.,0.00001594,0.00065699,0.,-0.0006687 9,0.30709965,0.,0.00074050,0.,0.,-0.03257848,0.,0.,0.00331710,0.,0.,0. 01058855,0.,0.,-0.00002622,0.,0.,-0.00080475,0.,0.,0.00014430,0.,0.,-0 .00056939,0.,0.,0.00011917,0.,0.,0.00003123,0.,0.,-0.00002878,0.,0.,0. 00007375,0.,0.,-0.00001910,0.,0.,0.00035270,0.,0.,-0.00786200,0.,0.,0. 02398953,0.03029808,0.,-0.00508113,0.10357953,0.,-0.10072706,-0.025093 86,0.,0.00551667,-0.00187656,0.,-0.00165506,-0.00009933,0.,-0.00037876 ,-0.00003069,0.,0.00019934,0.00003483,0.,-0.00004017,-0.00010395,0.,-0 .00019897,-0.00040660,0.,0.00045858,0.00007048,0.,-0.00006523,-0.00008 279,0.,-0.00001388,-0.00000284,0.,0.00000686,-0.00006133,0.,0.00000030 ,-0.00038008,0.,-0.00014401,-0.00241920,0.,0.00115774,-0.10205443,0.,0 .11290990,-0.15565112,0.,-0.05699173,-0.00246708,0.,-0.01377157,0.0012 3630,0.,0.00263827,-0.00062366,0.,-0.00030922,-0.00075286,0.,-0.000106 30,-0.00000267,0.,-0.00059656,-0.00039060,0.,-0.00002079,-0.00012124,0 .,0.00009708,-0.00008591,0.,0.00033330,0.00003621,0.,-0.00003665,-0.00 006403,0.,-0.00006777,-0.00008590,0.,-0.00005605,-0.00006530,0.,0.0000 7015,0.00129105,0.,0.00047355,0.00027426,0.,0.00037366,-0.00147320,0., 0.00058697,0.58317600,0.,-0.07543143,0.,0.,0.01669600,0.,0.,0.00326010 ,0.,0.,-0.00000655,0.,0.,0.00001239,0.,0.,-0.00068013,0.,0.,0.00009985 ,0.,0.,0.00011374,0.,0.,-0.00011098,0.,0.,-0.00016397,0.,0.,0.00000399 ,0.,0.,0.00010260,0.,0.,-0.00001054,0.,0.,0.00089111,0.,0.,-0.00206355 ,0.,0.,-0.00124363,0.,0.,0.11177091,-0.00797669,0.,-0.12863739,-0.0367 8753,0.,-0.02391350,0.00536472,0.,-0.00494274,-0.00046149,0.,-0.000044 90,-0.00010066,0.,-0.00058392,0.00012581,0.,-0.00030997,-0.00060802,0. ,-0.00022577,-0.00037846,0.,0.00039523,-0.00035450,0.,0.00074264,0.000 10424,0.,0.00010818,-0.00013139,0.,-0.00011235,-0.00010592,0.,-0.00001 888,-0.00016372,0.,0.00009380,0.00045655,0.,0.00004197,-0.00089631,0., -0.00127999,-0.00186507,0.,-0.00168242,0.01987185,0.00000001,0.7478168 9,-0.00228240,0.,-0.02806520,-0.00687754,0.,-0.00080350,0.00204738,0., -0.00139650,-0.00027179,0.,0.00006879,0.00008170,0.,-0.00014924,-0.000 02290,0.,-0.00008345,-0.00003173,0.,-0.00004858,-0.00013860,0.,0.00007 648,0.00007833,0.,0.00015375,0.00001107,0.,0.00002001,-0.00001534,0.,- 0.00001266,-0.00001643,0.,-0.00000654,-0.00003065,0.,0.00001342,0.0001 8324,0.,0.00005497,-0.00036134,0.,-0.00049604,0.00083329,0.,-0.0004115 6,-0.15423154,0.,-0.12523380,0.60869038,0.,0.00216321,0.,0.,0.00326010 ,0.,0.,-0.00044338,0.,0.,0.00025499,0.,0.,-0.00016328,0.,0.,0.00014556 ,0.,0.,-0.00008682,0.,0.,0.00008505,0.,0.,-0.00009574,0.,0.,-0.0000112 3,0.,0.,-0.00000222,0.,0.,-0.00001107,0.,0.,0.00000403,0.,0.,-0.000057 35,0.,0.,-0.00020247,0.,0.,0.00007001,0.,0.,-0.05354399,0.,0.,0.142981 63,-0.03912381,0.,-0.00955298,0.00192295,0.,0.00317110,-0.00427815,0., -0.00035973,0.00113983,0.,-0.00010671,0.00023664,0.,0.00061586,-0.0000 6066,0.,0.00057498,0.00053351,0.,0.00017473,0.00038917,0.,-0.00039426, -0.00006901,0.,-0.00077164,-0.00008266,0.,-0.00001479,0.00009503,0.,0. 00009727,0.00010496,0.,0.00004412,0.00013943,0.,-0.00009350,-0.0007986 7,0.,-0.00019738,0.00010188,0.,0.00016635,-0.00034353,0.,0.00080264,-0 .07497560,0.,-0.39267258,0.06941853,0.,0.73131646,-0.00276944,0.,-0.00 113850,0.00014391,0.,0.00001638,-0.00056638,0.,-0.00005617,0.00012481, 0.,-0.00002821,0.00004001,0.,0.00006988,-0.00001213,0.,0.00007575,0.00 007047,0.,0.00002080,0.00004382,0.,-0.00004815,-0.00000874,0.,-0.00008 633,-0.00000986,0.,-0.00000027,0.00001093,0.,0.00001213,0.00001328,0., 0.00000628,0.00001539,0.,-0.00001157,-0.00010756,0.,-0.00002467,0.0000 0678,0.,0.00001368,-0.00020637,0.,0.00007952,0.01904413,0.,0.00090609, -0.13143935,0.,0.03266377,0.65725618,0.,-0.00578590,0.,0.,-0.00000655, 0.,0.,0.00025499,0.,0.,-0.00011393,0.,0.,0.00014711,0.,0.,-0.00013411, 0.,0.,0.00004115,0.,0.,0.00002221,0.,0.,-0.00000996,0.,0.,-0.00000258, 0.,0.,-0.00000386,0.,0.,0.00001113,0.,0.,-0.00000876,0.,0.,0.00007924, 0.,0.,-0.00019457,0.,0.,0.00015163,0.,0.,0.00478331,0.,0.,-0.06417432, 0.,0.,0.15323602,0.01233534,0.,0.00122087,-0.00013590,0.,-0.00081247,0 .00101487,0.,0.00018789,-0.00031336,0.,-0.00002008,-0.00003330,0.,-0.0 0019124,0.00002144,0.,-0.00015465,-0.00018797,0.,-0.00005081,-0.000099 35,0.,0.00012492,-0.00002943,0.,0.00022944,0.00002901,0.,0.00000391,-0 .00003284,0.,-0.00003485,-0.00003332,0.,-0.00001187,-0.00003407,0.,0.0 0003362,0.00013235,0.,0.00008778,0.00000945,0.,-0.00000068,0.00000320, 0.,0.00004214,-0.00140089,0.,-0.04165984,0.06407580,0.,-0.19280145,-0. 01142748,0.,0.60975565,0.00646395,0.,-0.00083286,-0.00053528,0.,-0.000 01400,0.00050298,0.,0.00002946,-0.00016912,0.,-0.00001883,-0.00000119, 0.,-0.00014294,0.00002516,0.,-0.00003619,-0.00008303,0.,-0.00005061,-0 .00007200,0.,0.00007866,0.00000529,0.,0.00013276,0.00001452,0.,0.00000 740,-0.00001583,0.,-0.00001476,-0.00001228,0.,-0.00000055,-0.00002212, 0.,0.00001303,0.00002769,0.,0.00000538,-0.00000931,0.,-0.00001776,0.00 004553,0.,0.00017099,-0.00428445,0.,-0.00909137,-0.00927029,0.,0.02352 285,-0.28891877,0.,0.04420003,0.66961376,0.,0.00005179,0.,0.,0.0000123 9,0.,0.,-0.00016328,0.,0.,0.00014711,0.,0.,-0.00007776,0.,0.,0.0000370 7,0.,0.,-0.00001916,0.,0.,-0.00000737,0.,0.,0.00001225,0.,0.,-0.000004 06,0.,0.,-0.00000031,0.,0.,0.00000001,0.,0.,-0.00000222,0.,0.,-0.00005 795,0.,0.,-0.00001108,0.,0.,-0.00003341,0.,0.,-0.00055796,0.,0.,0.0021 6034,0.,0.,-0.06822624,0.,0.,0.14123104,-0.00144636,0.,-0.00042252,-0. 00000837,0.,-0.00080150,0.00041534,0.,0.00019458,-0.00012201,0.,0.0000 1789,-0.00008654,0.,-0.00009853,-0.00000764,0.,-0.00005784,-0.00003994 ,0.,-0.00001812,-0.00005226,0.,0.00005081,0.00002903,0.,0.00009455,0.0 0000388,0.,0.00001100,-0.00000574,0.,0.00000118,-0.00000073,0.,-0.0000 0048,-0.00003938,0.,-0.00000181,0.00006835,0.,-0.00013019,-0.00000972, 0.,-0.00000726,0.00001910,0.,-0.00007740,0.00127147,0.,0.00326547,0.03 292092,0.,-0.00985034,0.00169268,0.,-0.12896503,0.05394086,0.,0.722936 73,-0.00091413,0.,0.00136759,-0.00009387,0.,-0.00063525,0.00053561,0., 0.00015346,-0.00016785,0.,0.00000969,-0.00002942,0.,-0.00005935,0.0000 0641,0.,-0.00013702,-0.00007615,0.,-0.00000755,-0.00005900,0.,0.000049 94,0.00001244,0.,0.00011566,0.00000994,0.,0.00000152,-0.00001364,0.,-0 .00001138,-0.00001762,0.,-0.00001256,-0.00003182,0.,0.00001221,0.00017 504,0.,0.00003293,-0.00001103,0.,-0.00002029,0.00004671,0.,-0.00013982 ,-0.00045764,0.,-0.00079764,-0.00595068,0.,0.00058820,-0.00196372,0.,0 .03652127,-0.15149363,0.,0.08902008,0.73110569,0.,0.00016980,0.,0.,-0. 00068013,0.,0.,0.00014556,0.,0.,-0.00013411,0.,0.,0.00003707,0.,0.,0.0 0007193,0.,0.,-0.00000452,0.,0.,0.00001846,0.,0.,-0.00001600,0.,0.,0.0 0000431,0.,0.,-0.00000227,0.,0.,-0.00001585,0.,0.,-0.00001220,0.,0.,-0 .00007022,0.,0.,0.00009548,0.,0.,0.00001834,0.,0.,0.00062046,0.,0.,0.0 0669301,0.,0.,0.00756395,0.,0.,-0.06348360,0.,0.,0.13334999,-0.0002123 2,0.,0.00078798,0.00008712,0.,-0.00021876,0.00017625,0.,0.00001647,-0. 00004462,0.,0.00000108,-0.00003080,0.,-0.00000325,-0.00002475,0.,-0.00 006221,-0.00003442,0.,0.00000087,-0.00001446,0.,0.00000865,-0.00001306 ,0.,0.00003167,0.00000912,0.,-0.00000567,-0.00000897,0.,-0.00001362,-0 .00001413,0.,-0.00000587,0.00000447,0.,0.00001313,0.00013310,0.,0.0000 6523,-0.00001231,0.,-0.00002867,0.00002889,0.,-0.00008487,-0.00224480, 0.,-0.00263814,0.00091289,0.,0.00966849,0.07740139,0.,0.00301467,0.026 86856,0.,-0.31459947,-0.01530409,0.,0.65790608,0.00141057,0.,-0.000611 85,-0.00002485,0.,0.00013435,-0.00003109,0.,-0.00004831,0.00002778,0., 0.00000269,0.00000453,0.,-0.00001347,0.00000421,0.,0.00002654,-0.00000 221,0.,-0.00000324,0.00000766,0.,0.00000598,-0.00000772,0.,-0.00000774 ,-0.00000084,0.,0.00000278,0.00000151,0.,0.00000174,0.00000392,0.,0.00 000331,-0.00000035,0.,-0.00000176,-0.00006632,0.,-0.00002950,0.0000051 3,0.,0.00001299,-0.00000557,0.,0.00003370,-0.00014409,0.,-0.00098369,- 0.00262372,0.,-0.00003436,-0.05443981,0.,-0.02017576,0.05826223,0.,-0. 04797983,-0.21764168,0.,-0.06262290,0.65861951,0.,-0.00014455,0.,0.,0. 00009985,0.,0.,-0.00008682,0.,0.,0.00004115,0.,0.,-0.00001916,0.,0.,-0 .00000452,0.,0.,0.00001303,0.,0.,-0.00001744,0.,0.,0.00002409,0.,0.,-0 .00000150,0.,0.,-0.00000075,0.,0.,-0.00000035,0.,0.,-0.00000269,0.,0., 0.00000630,0.,0.,-0.00000657,0.,0.,0.00000169,0.,0.,0.00007453,0.,0.,- 0.00128747,0.,0.,-0.00699679,0.,0.,0.00725182,0.,0.,-0.06308149,0.,0., 0.13519798,0.00158427,0.,0.00078118,-0.00045288,0.,-0.00059152,0.00053 378,0.,0.00017409,-0.00020608,0.,-0.00000812,-0.00000279,0.,-0.0001056 9,-0.00000033,0.,-0.00007949,-0.00005713,0.,-0.00002781,-0.00007423,0. ,0.00006057,0.00003515,0.,0.00012508,0.00000883,0.,0.00000455,-0.00001 133,0.,-0.00000731,-0.00000967,0.,-0.00000531,-0.00003054,0.,0.0000079 8,0.00008339,0.,-0.00000678,-0.00000847,0.,-0.00001757,0.00000085,0.,0 .00001122,-0.00013478,0.,-0.00043247,-0.00121157,0.,-0.00171158,-0.017 91203,0.,-0.00418780,-0.00345051,0.,-0.05427423,-0.12893511,0.,-0.2394 1295,-0.02630136,0.00000001,0.72727807,-0.00411050,0.,-0.00006922,0.00 041763,0.,0.00032566,-0.00052267,0.,-0.00008644,0.00016558,0.,0.000003 50,0.00002259,0.,0.00011878,-0.00001442,0.,0.00006885,0.00007704,0.,0. 00003541,0.00006733,0.,-0.00007066,-0.00001432,0.,-0.00012606,-0.00001 127,0.,-0.00000727,0.00001322,0.,0.00001038,0.00001129,0.,0.00000396,0 .00003008,0.,-0.00001027,-0.00005739,0.,0.00001738,0.00000814,0.,0.000 01166,-0.00001158,0.,-0.00003595,0.00375050,0.,0.00368484,-0.00142461, 0.,-0.00935662,0.05108844,0.,0.00375128,-0.03381404,0.,0.03211976,-0.0 4673199,0.,-0.05935063,-0.31741027,0.,0.07146451,0.68962975,0.,-0.0001 9373,0.,0.,0.00011374,0.,0.,0.00008505,0.,0.,0.00002221,0.,0.,-0.00000 737,0.,0.,0.00001846,0.,0.,-0.00001744,0.,0.,0.00003312,0.,0.,-0.00006 168,0.,0.,-0.00000135,0.,0.,-0.00000063,0.,0.,-0.00000226,0.,0.,-0.000 00176,0.,0.,-0.00001540,0.,0.,-0.00001580,0.,0.,-0.00001671,0.,0.,-0.0 0073842,0.,0.,0.00737961,0.,0.,0.00781890,0.,0.,-0.00551827,0.,0.,0.00 808071,0.,0.,-0.06251465,0.,0.,0.13115926,0.00199718,0.,-0.00003928,-0 .00014988,0.,-0.00014364,0.00022625,0.,-0.00001019,-0.00004770,0.,0.00 000316,-0.00001214,0.,-0.00004378,0.00000445,0.,-0.00003593,-0.0000448 0,0.,-0.00000881,-0.00001996,0.,0.00002889,-0.00001071,0.,0.00004670,0 .00000561,0.,0.00000308,-0.00000679,0.,-0.00000609,-0.00000643,0.,-0.0 0000240,-0.00001224,0.,0.00000641,0.00002146,0.,-0.00000161,-0.0000048 9,0.,-0.00000559,0.00000730,0.,0.00000423,-0.00077588,0.,-0.00318001,- 0.00559074,0.,0.00340239,-0.03972837,0.,-0.05280402,0.03101248,0.,-0.0 2997478,-0.01455851,0.,0.05360724,0.00512799,0.,-0.13909852,0.04154706 ,0.,0.70444891,-0.00444287,0.,-0.00112758,0.00062391,0.,0.00063439,-0. 00067249,0.,-0.00016473,0.00023473,0.,0.00001695,0.00002278,0.,0.00014 018,-0.00000815,0.,0.00010693,0.00009498,0.,0.00003582,0.00008656,0.,- 0.00008327,-0.00001261,0.,-0.00016434,-0.00001671,0.,-0.00000533,0.000 01907,0.,0.00001761,0.00001811,0.,0.00000707,0.00003397,0.,-0.00001613 ,-0.00012022,0.,-0.00000081,0.00001380,0.,0.00003080,0.00001902,0.,-0. 00008479,0.00040258,0.,0.00780457,0.01246062,0.,0.00007577,-0.20026030 ,0.,-0.10833071,-0.04463217,0.,-0.01637959,-0.00344468,0.,-0.01018719, -0.00753188,0.,0.03816352,-0.14849125,0.,0.09009241,0.71121114,0.,-0.0 0000200,0.,0.,-0.00011098,0.,0.,-0.00009574,0.,0.,-0.00000996,0.,0.,0. 00001225,0.,0.,-0.00001600,0.,0.,0.00002409,0.,0.,-0.00006168,0.,0.,0. 00011735,0.,0.,-0.00000383,0.,0.,-0.00000053,0.,0.,0.00000075,0.,0.,0. 00000045,0.,0.,0.00001306,0.,0.,0.00000570,0.,0.,-0.00001832,0.,0.,0.0 0309293,0.,0.,0.00269544,0.,0.,-0.06735918,0.,0.,0.00857098,0.,0.,-0.0 0645492,0.,0.,0.00736977,0.,0.,-0.06294169,0.,0.,0.13704450,-0.0040980 2,0.,-0.00016957,-0.00005341,0.,0.00003282,-0.00038749,0.,-0.00002082, 0.00007385,0.,-0.00001404,0.00003645,0.,0.00007706,-0.00002179,0.,0.00 005226,0.00007871,0.,0.00002238,0.00003208,0.,-0.00005419,0.00001135,0 .,-0.00007751,-0.00000899,0.,-0.00000452,0.00001005,0.,0.00000984,0.00 000951,0.,0.00000346,0.00002118,0.,-0.00000974,-0.00003699,0.,0.000004 70,-0.00000240,0.,-0.00000878,-0.00006307,0.,0.00003992,0.00595732,0., 0.00664260,-0.01439469,0.,-0.05614693,-0.05774555,0.,-0.20490667,-0.05 105517,0.,0.04875973,-0.01263362,0.,-0.06256676,0.08593506,0.,0.009424 48,0.02556234,0.,-0.31907441,-0.03768821,0.,0.66832151,-0.00031438,0., 0.00032326,0.00007290,0.,-0.00002108,0.00001167,0.,0.00002027,-0.00000 852,0.,0.00000030,0.00000749,0.,0.00000442,-0.00000712,0.,-0.00000571, -0.00000045,0.,0.00000295,0.00000149,0.,-0.00000186,-0.00000123,0.,0.0 0000124,0.00000113,0.,-0.00000286,-0.00000083,0.,-0.00000206,-0.000001 40,0.,-0.00000025,0.00000432,0.,0.00000134,0.00000648,0.,0.00001330,0. 00000333,0.,0.00000111,0.00001035,0.,-0.00002149,0.00093269,0.,-0.0003 4602,-0.00018214,0.,0.00313744,-0.01766896,0.,0.00649756,-0.00102661,0 .,-0.00442284,0.00054531,0.,-0.00045201,0.00166588,0.,0.00192508,-0.00 596004,0.,0.00002767,-0.31976273,0.,0.05125981,0.34067309,0.,0.0002583 6,0.,0.,-0.00016397,0.,0.,-0.00001123,0.,0.,-0.00000258,0.,0.,-0.00000 406,0.,0.,0.00000431,0.,0.,-0.00000150,0.,0.,-0.00000135,0.,0.,-0.0000 0383,0.,0.,0.00000314,0.,0.,0.00000090,0.,0.,0.,0.,0.,0.00000224,0.,0. ,-0.00000447,0.,0.,0.00002712,0.,0.,0.00001587,0.,0.,0.00035164,0.,0., -0.00379094,0.,0.,0.00313484,0.,0.,0.00551350,0.,0.,-0.00087172,0.,0., 0.00749467,0.,0.,0.00379309,0.,0.,-0.03601994,0.,0.,0.02461038,-0.0004 3527,0.,-0.00007823,0.00011981,0.,0.00007148,-0.00008240,0.,-0.0000154 0,0.00002958,0.,0.00000258,0.00000089,0.,0.00001804,0.00000188,0.,0.00 001139,0.00000900,0.,0.00000415,0.00001103,0.,-0.00000968,-0.00000242, 0.,-0.00002000,-0.00000216,0.,-0.00000100,0.00000242,0.,0.00000230,0.0 0000235,0.,0.00000052,0.00000363,0.,-0.00000188,-0.00001371,0.,0.00000 015,0.00000341,0.,0.00000652,0.00000478,0.,-0.00002075,0.00041395,0.,0 .00041480,-0.00301019,0.,0.00029704,-0.02112733,0.,0.00729318,-0.00334 453,0.,-0.00357388,-0.00025805,0.,-0.00102518,0.00096606,0.,-0.0054701 2,0.03116551,0.,-0.00156671,0.05241900,0.,-0.06958080,-0.05761900,0.,0 .07277337,0.00002763,0.,0.00010749,-0.00003339,0.,-0.00005477,0.000050 49,0.,0.00001527,-0.00002043,0.,-0.00000117,0.00000595,0.,-0.00000552, -0.00000631,0.,-0.00000827,-0.00000251,0.,0.00000003,-0.00000443,0.,0. 00000289,0.00000130,0.,0.00001007,0.00000169,0.,-0.00000099,-0.0000014 7,0.,-0.00000255,-0.00000232,0.,-0.00000048,0.00000191,0.,0.00000222,0 .00000876,0.,0.00000857,-0.00000073,0.,-0.00000370,0.00000363,0.,-0.00 000530,-0.00016173,0.,0.00000857,0.00037575,0.,0.00047767,0.00051233,0 .,0.00237642,-0.00040527,0.,0.00095732,-0.00501662,0.,0.00284352,-0.01 571888,0.,-0.02525614,-0.18358112,0.,-0.13639034,0.01055478,0.,0.00877 714,0.00085664,0.,-0.00040004,0.19224981,0.,0.00004240,0.,0.,0.0000039 9,0.,0.,-0.00000222,0.,0.,-0.00000386,0.,0.,-0.00000031,0.,0.,-0.00000 227,0.,0.,-0.00000075,0.,0.,-0.00000063,0.,0.,-0.00000053,0.,0.,0.0000 0090,0.,0.,0.00000068,0.,0.,0.00000078,0.,0.,0.00000170,0.,0.,0.000005 34,0.,0.,0.00000266,0.,0.,0.00000333,0.,0.,-0.00021589,0.,0.,0.0003898 2,0.,0.,0.00758732,0.,0.,-0.00092181,0.,0.,0.00704500,0.,0.,0.00283092 ,0.,0.,-0.03572216,0.,0.,0.00270988,0.,0.,-0.00410877,0.,0.,0.02508061 ,0.00036910,0.,0.00022811,-0.00011839,0.,-0.00014300,0.00012295,0.,0.0 0003145,-0.00004614,0.,-0.00000350,0.00000350,0.,-0.00002061,-0.000005 86,0.,-0.00002095,-0.00001304,0.,-0.00000328,-0.00001428,0.,0.00001157 ,0.00000252,0.,0.00002760,0.00000349,0.,-0.00000022,-0.00000366,0.,-0. 00000411,-0.00000413,0.,-0.00000128,-0.00000287,0.,0.00000349,0.000024 24,0.,0.00000878,-0.00000373,0.,-0.00000908,-0.00000314,0.,0.00000664, 0.00016878,0.,-0.00052035,-0.00136267,0.,-0.00052929,0.00360569,0.,-0. 00363971,0.00089854,0.,-0.00019013,0.00180982,0.,0.00105137,0.00583953 ,0.,0.00893525,-0.13618061,0.,-0.21071010,-0.02252667,0.,-0.01813852,0 .00031169,0.,0.00102808,0.14750018,0.,0.22175366,-0.00020272,0.,0.0000 3592,0.00002913,0.,-0.00000726,-0.00000050,0.,0.00000022,0.00000168,0. ,0.00000136,-0.00000182,0.,0.00000389,0.00000193,0.,-0.00000427,-0.000 00162,0.,0.00000096,0.00000058,0.,-0.00000058,-0.00000027,0.,-0.000000 73,-0.00000053,0.,0.00000012,0.00000022,0.,0.00000060,0.,0.,-0.0000007 0,-0.00000115,0.,-0.00000002,0.00000437,0.,0.00000082,0.00000026,0.,0. 00000124,0.00000325,0.,-0.00001202,0.00008611,0.,0.00010435,0.00005786 ,0.,0.00007295,-0.00109225,0.,-0.00055540,-0.00254838,0.,-0.00346492,0 .01139115,0.,-0.02077890,-0.08776657,0.,0.08141064,-0.00436314,0.,0.03 086042,-0.00567966,0.,0.00027465,-0.00040902,0.,0.00149092,0.00110909, 0.,-0.00050873,0.08782880,0.,0.00012028,0.,0.,0.00010260,0.,0.,-0.0000 1107,0.,0.,0.00001113,0.,0.,0.00000001,0.,0.,-0.00001585,0.,0.,-0.0000 0035,0.,0.,-0.00000226,0.,0.,0.00000075,0.,0.,0.,0.,0.,0.00000078,0.,0 .,0.00000374,0.,0.,0.00000291,0.,0.,0.00001666,0.,0.,-0.00001422,0.,0. ,-0.00000137,0.,0.,-0.00005214,0.,0.,-0.00116478,0.,0.,-0.00116289,0., 0.,0.00718247,0.,0.,0.00388563,0.,0.,-0.03731140,0.,0.,0.00366954,0.,0 .,0.00740251,0.,0.,0.00004259,0.,0.,-0.00373801,0.,0.,0.02489952,-0.00 013425,0.,0.00025689,-0.00005713,0.,-0.00013391,0.00011172,0.,0.000028 19,-0.00003824,0.,-0.00000027,0.00000371,0.,-0.00001094,-0.00000583,0. ,-0.00002543,-0.00001201,0.,0.00000022,-0.00001098,0.,0.00000831,0.000 00171,0.,0.00002184,0.00000272,0.,-0.00000035,-0.00000306,0.,-0.000003 82,-0.00000469,0.,-0.00000230,-0.00000208,0.,0.00000409,0.00002947,0., 0.00001372,-0.00000285,0.,-0.00000685,0.00000556,0.,-0.00001646,-0.000 04246,0.,-0.00005306,0.00002816,0.,0.00010763,-0.00063327,0.,0.0004661 9,-0.00433803,0.,-0.00178276,0.01012222,0.,-0.01760709,0.08149466,0.,- 0.30690822,0.00001926,0.,-0.00217975,0.00110047,0.,0.00180151,-0.00011 263,0.,-0.00024281,0.00036006,0.,0.00074072,-0.08847404,0.,0.32558007, -0.00032673,0.,-0.00021800,0.00010318,0.,0.00014161,-0.00013886,0.,-0. 00003249,0.00004725,0.,0.00000194,0.00000457,0.,0.00002435,0.00000028, 0.,0.00002583,0.00001832,0.,0.00000616,0.00001811,0.,-0.00001535,-0.00 000489,0.,-0.00003261,-0.00000272,0.,-0.00000165,0.00000348,0.,0.00000 289,0.00000404,0.,0.00000218,0.00000790,0.,-0.00000394,-0.00003187,0., -0.00000284,0.00000378,0.,0.00000644,-0.00000010,0.,-0.00000070,0.0001 5452,0.,0.00031353,-0.00026065,0.,-0.00058297,0.00156964,0.,0.00170815 ,-0.00576103,0.,0.00077868,-0.32258002,0.,0.05318120,-0.01637096,0.,0. 00656110,-0.00077803,0.,-0.00398917,0.00068532,0.,-0.00042273,-0.00007 158,0.,0.00005019,-0.00086544,0.,0.00038183,0.00088093,0.,-0.00025608, 0.34280146,0.,0.00009704,0.,0.,-0.00001054,0.,0.,0.00000403,0.,0.,-0.0 0000876,0.,0.,-0.00000222,0.,0.,-0.00001220,0.,0.,-0.00000269,0.,0.,-0 .00000176,0.,0.,0.00000045,0.,0.,0.00000224,0.,0.,0.00000170,0.,0.,0.0 0000291,0.,0.,0.00001141,0.,0.,0.00001742,0.,0.,0.00000242,0.,0.,0.000 00074,0.,0.,-0.00004235,0.,0.,0.00022590,0.,0.,0.00788492,0.,0.,0.0033 0454,0.,0.,-0.03702332,0.,0.,0.00301568,0.,0.,0.00691041,0.,0.,-0.0007 6372,0.,0.,-0.00106977,0.,0.,0.00022143,0.,0.,-0.00370297,0.,0.,0.0256 2317,0.00043957,0.,0.00010433,-0.00009225,0.,-0.00007467,0.00009353,0. ,0.00001472,-0.00002056,0.,0.00000176,-0.00002806,0.,-0.00002849,0.000 01809,0.,-0.00001897,-0.00002262,0.,-0.00001069,-0.00001732,0.,0.00001 838,0.00000470,0.,0.00002912,0.00000065,0.,0.00000516,-0.00000220,0.,0 .00000192,0.00000012,0.,-0.00000110,-0.00002022,0.,-0.00000235,0.00003 356,0.,-0.00002329,-0.00000457,0.,-0.00000183,-0.00000588,0.,0.0000157 3,-0.00014285,0.,-0.00026380,0.00132520,0.,0.00062082,0.00104845,0.,-0 .00528879,0.03117105,0.,-0.00229100,0.05334312,0.,-0.07070390,-0.02471 767,0.,0.00911237,-0.00309670,0.,-0.00324484,-0.00033735,0.,-0.0012704 9,0.00006600,0.,0.00009128,-0.00122579,0.,0.00024501,0.00061289,0.,0.0 0094145,-0.05792849,0.,0.07121609,0.00033044,0.,0.00186711,-0.00010193 ,0.,-0.00011733,0.00012802,0.,0.00003155,0.00001928,0.,0.00002913,-0.0 0013262,0.,-0.00006262,0.00002229,0.,-0.00003187,-0.00003523,0.,-0.000 01631,-0.00002408,0.,0.00003151,-0.00000076,0.,0.00004987,0.00000126,0 .,0.00001109,-0.00000302,0.,0.00000357,0.00000140,0.,-0.00000044,-0.00 003564,0.,-0.00000444,0.00005807,0.,-0.00017804,-0.00000768,0.,0.00000 147,0.00000430,0.,-0.00001229,-0.00060825,0.,0.00054583,0.00121483,0., -0.00021632,-0.01659756,0.,-0.02417970,-0.19184568,0.,-0.14089305,0.01 342308,0.,0.01083808,-0.00034190,0.,0.00306810,-0.00010630,0.,0.000659 26,-0.00451698,0.,0.00268691,-0.00086550,0.,-0.00107639,0.00008163,0., -0.00010043,0.00049334,0.,0.00075017,0.00078750,0.,-0.00041214,0.20088 613,0.,0.00040155,0.,0.,0.00089111,0.,0.,-0.00005735,0.,0.,0.00007924, 0.,0.,-0.00005795,0.,0.,-0.00007022,0.,0.,0.00000630,0.,0.,-0.00001540 ,0.,0.,0.00001306,0.,0.,-0.00000447,0.,0.,0.00000534,0.,0.,0.00001666, 0.,0.,0.00001742,0.,0.,0.00016826,0.,0.,-0.00011079,0.,0.,0.00001586,0 .,0.,-0.00079570,0.,0.,-0.00355137,0.,0.,0.00441115,0.,0.,-0.04200118, 0.,0.,0.00488704,0.,0.,0.00794400,0.,0.,-0.00090500,0.,0.,0.00644672,0 .,0.,0.00044545,0.,0.,-0.00118411,0.,0.,-0.00012219,0.,0.,-0.00434930, 0.,0.,0.02892132,0.00872692,0.,-0.00307622,-0.00013433,0.,0.00143494,- 0.00082209,0.,-0.00014216,0.00018616,0.,-0.00003906,0.00000034,0.,0.00 003012,0.00006830,0.,0.00021798,0.00009658,0.,-0.00003787,0.00003559,0 .,-0.00003493,0.00001368,0.,-0.00011476,-0.00001592,0.,0.00000536,0.00 001924,0.,0.00002056,0.00002821,0.,0.00001668,0.00003196,0.,-0.0000195 2,-0.00039235,0.,-0.00018388,0.00003689,0.,0.00005931,-0.00012639,0.,0 .00040662,-0.00226549,0.,-0.00280683,-0.00055644,0.,0.00370694,0.00728 980,0.,0.01069205,-0.14605776,0.,-0.21645375,-0.01758308,0.,-0.0148674 7,0.00205288,0.,-0.00362919,0.00145274,0.,-0.00031119,0.00352513,0.,0. 00064927,0.00077829,0.,0.00070423,-0.00002926,0.,0.00000720,-0.0007409 5,0.,-0.00052654,0.00003278,0.,0.00116541,0.15236087,0.,0.22835608,0.0 0239717,0.,-0.00177069,-0.00085508,0.,-0.00010539,0.00022758,0.,-0.000 24623,-0.00000785,0.,0.00000747,0.00000231,0.,-0.00001284,-0.00001426, 0.,-0.00002166,-0.00001574,0.,0.00000414,-0.00000593,0.,0.00000569,-0. 00001554,0.,0.00001835,0.00000441,0.,0.00000157,-0.00000514,0.,-0.0000 0557,-0.00000519,0.,-0.00000107,-0.00000164,0.,0.00000414,0.00003531,0 .,0.00001970,-0.00005827,0.,-0.00006035,-0.00000220,0.,-0.00006434,-0. 01286096,0.,-0.00153213,-0.31964913,0.,-0.00950150,-0.01674673,0.,0.00 024443,0.00075569,0.,0.00300750,-0.00085120,0.,-0.00047307,0.00035345, 0.,-0.00004840,0.00045377,0.,0.00044105,0.00068087,0.,-0.00351553,0.00 132917,0.,0.00030223,-0.00002285,0.,0.00005965,0.00008821,0.,0.0000360 9,-0.00006922,0.,0.00027387,0.00019651,0.,-0.00001445,0.34225903,0.,0. 01244577,0.,0.,-0.00206355,0.,0.,-0.00020247,0.,0.,-0.00019457,0.,0.,- 0.00001108,0.,0.,0.00009548,0.,0.,-0.00000657,0.,0.,-0.00001580,0.,0., 0.00000570,0.,0.,0.00002712,0.,0.,0.00000266,0.,0.,-0.00001422,0.,0.,0 .00000242,0.,0.,-0.00011079,0.,0.,0.00046594,0.,0.,0.00000687,0.,0.,0. 00844630,0.,0.,-0.04201519,0.,0.,0.00548908,0.,0.,0.00332407,0.,0.,-0. 00060105,0.,0.,0.00017429,0.,0.,0.00015131,0.,0.,-0.00154274,0.,0.,0.0 0022881,0.,0.,-0.00000180,0.,0.,0.00004162,0.,0.,-0.00029336,0.,0.,0.0 0014677,0.,0.,0.02573162,0.00065352,0.,-0.00426852,-0.00137536,0.,-0.0 0015065,0.00035169,0.,-0.00042257,0.00000324,0.,0.00001396,-0.00000479 ,0.,-0.00001888,-0.00001368,0.,-0.00002544,-0.00001732,0.,0.00000330,- 0.00001085,0.,0.00000848,-0.00001485,0.,0.00002056,0.00000387,0.,0.000 00544,-0.00000560,0.,-0.00000468,-0.00000516,0.,-0.00000140,-0.0000068 7,0.,0.00000360,0.00005513,0.,0.00001633,-0.00010127,0.,-0.00012682,0. 00005516,0.,-0.00007227,-0.03319921,0.,-0.00638622,-0.00987022,0.,-0.0 5314909,0.02894141,0.,-0.00108668,0.00057344,0.,-0.00498263,0.00138917 ,0.,0.00039584,-0.00011921,0.,0.00005297,-0.00047459,0.,-0.00003855,0. 00358682,0.,-0.00098175,-0.00088963,0.,-0.00093529,0.00000364,0.,-0.00 001433,-0.00008995,0.,-0.00000683,0.00012214,0.,-0.00038414,-0.0001159 2,0.,-0.00006884,0.01266188,0.,0.07211745,-0.01498144,0.,0.02520584,-0 .00119103,0.,0.00070665,0.00107877,0.,-0.00030743,-0.00002549,0.,0.000 15624,-0.00012700,0.,0.00009781,-0.00002493,0.,-0.00017021,-0.00000376 ,0.,0.00003447,0.00001212,0.,-0.00002590,0.00008989,0.,-0.00005473,-0. 00001000,0.,-0.00003012,0.00000921,0.,-0.00000293,-0.00001113,0.,-0.00 001812,0.00001568,0.,0.00000600,0.00039512,0.,0.00015349,-0.00005828,0 .,-0.00008813,0.00064227,0.,-0.00206090,-0.20303423,0.,0.13699401,0.00 722150,0.,-0.01162080,0.00055197,0.,-0.00207066,-0.00027257,0.,-0.0002 6180,0.00014259,0.,0.00004474,-0.00003329,0.,0.00000090,-0.00000093,0. ,-0.00006543,0.00023187,0.,0.00005905,-0.00004679,0.,0.00004076,0.0000 0516,0.,-0.00003123,0.00000473,0.,0.00000851,0.00001198,0.,-0.00003703 ,0.00001766,0.,-0.00039709,0.00219151,0.,-0.00176828,0.21589971,0.,0.0 0074050,0.,0.,-0.00124363,0.,0.,0.00007001,0.,0.,0.00015163,0.,0.,-0.0 0003341,0.,0.,0.00001834,0.,0.,0.00000169,0.,0.,-0.00001671,0.,0.,-0.0 0001832,0.,0.,0.00001587,0.,0.,0.00000333,0.,0.,-0.00000137,0.,0.,0.00 000074,0.,0.,0.00001586,0.,0.,0.00000687,0.,0.,0.00053323,0.,0.,-0.032 57848,0.,0.,0.00331710,0.,0.,0.01058855,0.,0.,-0.00002622,0.,0.,-0.000 80475,0.,0.,0.00014430,0.,0.,-0.00056939,0.,0.,0.00011917,0.,0.,0.0000 3123,0.,0.,-0.00002878,0.,0.,0.00007375,0.,0.,-0.00001910,0.,0.,0.0003 5270,0.,0.,-0.00786200,0.,0.,0.02398953,-0.00695849,0.,0.00692363,-0.0 0174538,0.,-0.00196458,-0.00023940,0.,0.00055716,0.00007992,0.,-0.0001 3873,-0.00005408,0.,0.00009512,-0.00000150,0.,-0.00001323,0.00000162,0 .,0.00000941,0.00001735,0.,-0.00001947,-0.00003301,0.,-0.00003095,-0.0 0000385,0.,-0.00000040,-0.00000077,0.,0.00000106,-0.00000055,0.,-0.000 00208,0.00000082,0.,-0.00000005,0.00003939,0.,0.00001579,0.00003137,0. ,-0.00001618,-0.00273201,0.,-0.00139081,0.13760567,0.,-0.17950041,0.02 107477,0.,-0.02624555,-0.00332641,0.,-0.00119747,-0.00015100,0.,0.0000 0425,0.00016447,0.,0.00002151,-0.00005107,0.,0.00003982,-0.00036290,0. ,-0.00028979,0.00094105,0.,-0.00063918,-0.00011396,0.,0.00000482,0.000 03791,0.,-0.00013541,0.00000787,0.,-0.00001988,0.00003379,0.,-0.000057 01,-0.00000106,0.,-0.00010392,-0.00001788,0.,-0.00037678,-0.14074008,0 .,0.20410983,-0.44851988,0.,0.22788982,0.00595161,0.,0.05068947,-0.015 16474,0.,-0.00464684,0.00589658,0.,0.00096952,-0.00761377,0.,0.0029839 0,-0.00075346,0.,-0.00399231,-0.00053529,0.,0.00192109,0.00227670,0.,- 0.00187698,-0.00141632,0.,-0.00313518,-0.00011368,0.,-0.00049566,0.000 10459,0.,-0.00005900,-0.00029515,0.,-0.00040303,0.00016809,0.,0.000115 72,0.00005752,0.,-0.00445564,0.00077032,0.,0.00054018,0.00158789,0.,0. 00060674,-0.07281792,0.,0.01152944,0.00182487,0.,0.01642407,0.00231583 ,0.,-0.00388045,-0.00052375,0.,-0.00102425,0.00015244,0.,-0.00070594,- 0.00020439,0.,-0.00073678,0.00166853,0.,-0.00061661,0.00219862,0.,0.00 134221,0.00020537,0.,0.00033410,-0.00000306,0.,-0.00017592,0.00008598, 0.,0.00005316,0.00015984,0.,-0.00031911,-0.00244260,0.,-0.00760077,0.0 0021195,0.,-0.00031833,-0.00870088,0.,-0.00350263,0.53346818,0.,-0.064 13109,0.,0.,0.01791586,0.,0.,-0.00122418,0.,0.,0.00097414,0.,0.,0.0023 1250,0.,0.,0.00056942,0.,0.,-0.00020789,0.,0.,0.00000828,0.,0.,-0.0002 2431,0.,0.,0.00009598,0.,0.,0.00000511,0.,0.,-0.00015699,0.,0.,-0.0000 2435,0.,0.,-0.00194491,0.,0.,-0.00185065,0.,0.,0.00302777,0.,0.,0.0179 1587,0.,0.,-0.00122417,0.,0.,0.00097414,0.,0.,0.00231250,0.,0.,0.00056 941,0.,0.,-0.00020789,0.,0.,0.00000828,0.,0.,-0.00022431,0.,0.,0.00009 598,0.,0.,0.00000511,0.,0.,-0.00015699,0.,0.,-0.00002435,0.,0.,-0.0019 4490,0.,0.,-0.00185065,0.,0.,0.00302777,0.,0.,0.02557949,0.22788981,0. ,-0.25518493,0.04494232,0.,-0.04642560,0.00921734,0.,0.00682059,-0.002 36156,0.,0.00108106,-0.00403174,0.,0.00030751,-0.00109021,0.,-0.001840 48,-0.00087714,0.,0.00029798,-0.00035863,0.,0.00061079,-0.00019119,0., 0.00143806,0.00019876,0.,0.00013683,-0.00013026,0.,-0.00010271,-0.0001 0851,0.,-0.00006243,-0.00031561,0.,0.00007356,-0.00654026,0.,-0.007556 76,-0.00008148,0.,0.00030605,0.00086172,0.,-0.00992927,0.01727660,0.,0 .03234395,0.00255989,0.,-0.01016903,-0.00054938,0.,0.00466181,0.005991 37,0.,-0.00678251,-0.00360803,0.,-0.00274639,0.00206145,0.,-0.00003293 ,-0.00213495,0.,0.00121895,-0.00160177,0.,-0.00217687,-0.00036033,0.,- 0.00018222,-0.00010467,0.,0.00000494,-0.00024136,0.,-0.00044356,0.0001 1221,0.,0.00008182,-0.00551616,0.,-0.00505663,0.00030332,0.,0.00086442 ,-0.00375760,0.,0.00035949,-0.27745397,0.,0.29808448\\-0.00001098,0.,0 .00000727,0.00000187,0.,0.00000039,0.00000049,0.,-0.00000470,-0.000000 76,0.,0.00000011,0.00000425,0.,-0.00000125,0.00000076,0.,0.00000192,0. 00000004,0.,-0.00000264,-0.00000226,0.,0.00000149,-0.00000027,0.,0.000 00111,0.00000008,0.,0.00000006,0.00000085,0.,-0.00000021,0.00000010,0. ,0.00000041,0.00000024,0.,-0.00000027,-0.00000294,0.,0.00000060,0.0000 0035,0.,0.00000095,-0.00000053,0.,-0.00000012,0.00000037,0.,-0.0000018 8,0.00000452,0.,0.00000138,-0.00000040,0.,0.00000065,0.00000281,0.,-0. 00000342,-0.00000146,0.,-0.00000145,0.00000245,0.,0.00000099,-0.000002 25,0.,0.00000150,-0.00000113,0.,-0.00000019,-0.00000002,0.,-0.00000009 ,0.00000053,0.,-0.00000070,-0.00000033,0.,-0.00000025,0.00000035,0.,-0 .00000011,-0.00000170,0.,0.00000247,-0.00000074,0.,-0.00000070,-0.0000 0009,0.,0.00000053,0.00000581,0.,-0.00000385\\\@ The archive entry for this job was punched. IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 6 hours 13 minutes 18.5 seconds. Elapsed time: 0 days 0 hours 31 minutes 8.7 seconds. File lengths (MBytes): RWF= 529 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 17:04:45 2021.