Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/rds/general/user/rzepa/home/run/10060447/Gau-18016.inp" -scrdir="/rds/general/user/rzepa/home/run/10060447/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 18017. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 13-Nov-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.720582.pbs/rwf -------------------------------------------------------------- # opt freq=vcd wb97xd scrf=(cpcm,solvent=aceticacid) def2tzvpp -------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=1,72=81,74=-58/1,2,3; 4//1; 5/5=2,38=5,53=81/2; 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=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=81,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=81/2; 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; ------ TETXHB ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 3.18625 0.1294 0.69526 C -0.73001 -1.28093 -1.17267 C -3.29507 0.9287 -0.34385 C 0.7878 -0.42547 0.58117 C -0.33024 -0.70382 1.59906 C -1.68218 -0.6234 0.87707 C -1.92452 0.79552 0.32394 C -0.78963 1.03094 -0.68141 C 0.55571 0.98728 0.03521 C 1.70665 1.48407 -0.82037 C 0.64693 -1.48303 -0.5313 N 2.95997 1.18398 -0.1593 N 2.06882 -0.46273 1.2333 N 4.34373 -0.27969 1.07313 O -1.7263 -1.54016 -0.21322 O -0.86985 0.01931 -1.68704 O -0.87465 -2.16165 -2.20485 O -0.11027 -1.97775 2.16767 O -1.82715 1.75836 1.34793 O 1.55631 2.88043 -0.95216 O 1.68759 -1.34893 -1.46095 O -4.31651 0.98426 0.63817 H -3.4663 0.12306 -1.05514 H -3.3254 1.87931 -0.87732 H -0.29232 0.07021 2.36596 H -2.47673 -0.92318 1.56052 H -0.91837 1.98276 -1.19269 H 0.50155 1.66777 0.88586 H 1.67923 1.02249 -1.80867 H 0.65438 -2.47682 -0.07789 H 5.16847 0.18123 0.74547 H -0.52138 -2.01084 3.03047 H -2.70327 1.82389 1.74145 H 1.91284 3.15698 -1.79541 H 1.54042 -1.98062 -2.1664 H -4.60332 0.09645 0.85028 H -1.66688 -1.93056 -2.69703 H 2.2765 -1.30142 1.7498 H 3.77787 1.48173 -0.6626 H 4.42012 -1.0591 1.69497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3761 estimate D2E/DX2 ! ! R2 R(1,13) 1.3743 estimate D2E/DX2 ! ! R3 R(1,14) 1.2845 estimate D2E/DX2 ! ! R4 R(2,11) 1.5324 estimate D2E/DX2 ! ! R5 R(2,15) 1.4072 estimate D2E/DX2 ! ! R6 R(2,16) 1.4053 estimate D2E/DX2 ! ! R7 R(2,17) 1.3645 estimate D2E/DX2 ! ! R8 R(3,7) 1.5304 estimate D2E/DX2 ! ! R9 R(3,22) 1.418 estimate D2E/DX2 ! ! R10 R(3,23) 1.0883 estimate D2E/DX2 ! ! R11 R(3,24) 1.0905 estimate D2E/DX2 ! ! R12 R(4,5) 1.5374 estimate D2E/DX2 ! ! R13 R(4,9) 1.5323 estimate D2E/DX2 ! ! R14 R(4,11) 1.5414 estimate D2E/DX2 ! ! R15 R(4,13) 1.4379 estimate D2E/DX2 ! ! R16 R(5,6) 1.5348 estimate D2E/DX2 ! ! R17 R(5,18) 1.4123 estimate D2E/DX2 ! ! R18 R(5,25) 1.0903 estimate D2E/DX2 ! ! R19 R(6,7) 1.5421 estimate D2E/DX2 ! ! R20 R(6,15) 1.4252 estimate D2E/DX2 ! ! R21 R(6,26) 1.0901 estimate D2E/DX2 ! ! R22 R(7,8) 1.5343 estimate D2E/DX2 ! ! R23 R(7,19) 1.4089 estimate D2E/DX2 ! ! R24 R(8,9) 1.5249 estimate D2E/DX2 ! ! R25 R(8,16) 1.4287 estimate D2E/DX2 ! ! R26 R(8,27) 1.0881 estimate D2E/DX2 ! ! R27 R(9,10) 1.5177 estimate D2E/DX2 ! ! R28 R(9,28) 1.0907 estimate D2E/DX2 ! ! R29 R(10,12) 1.4484 estimate D2E/DX2 ! ! R30 R(10,20) 1.4106 estimate D2E/DX2 ! ! R31 R(10,29) 1.0911 estimate D2E/DX2 ! ! R32 R(11,21) 1.4019 estimate D2E/DX2 ! ! R33 R(11,30) 1.0924 estimate D2E/DX2 ! ! R34 R(12,39) 1.0054 estimate D2E/DX2 ! ! R35 R(13,38) 1.0066 estimate D2E/DX2 ! ! R36 R(14,31) 1.0 estimate D2E/DX2 ! ! R37 R(14,40) 1.0 estimate D2E/DX2 ! ! R38 R(17,37) 0.9609 estimate D2E/DX2 ! ! R39 R(18,32) 0.9563 estimate D2E/DX2 ! ! R40 R(19,33) 0.9627 estimate D2E/DX2 ! ! R41 R(20,34) 0.9564 estimate D2E/DX2 ! ! R42 R(21,35) 0.9583 estimate D2E/DX2 ! ! R43 R(22,36) 0.9568 estimate D2E/DX2 ! ! A1 A(12,1,13) 116.0791 estimate D2E/DX2 ! ! A2 A(12,1,14) 125.0954 estimate D2E/DX2 ! ! A3 A(13,1,14) 118.7047 estimate D2E/DX2 ! ! A4 A(11,2,15) 109.057 estimate D2E/DX2 ! ! A5 A(11,2,16) 111.3861 estimate D2E/DX2 ! ! A6 A(11,2,17) 109.0703 estimate D2E/DX2 ! ! A7 A(15,2,16) 110.4596 estimate D2E/DX2 ! ! A8 A(15,2,17) 108.7706 estimate D2E/DX2 ! ! A9 A(16,2,17) 108.0455 estimate D2E/DX2 ! ! A10 A(7,3,22) 110.2623 estimate D2E/DX2 ! ! A11 A(7,3,23) 111.2039 estimate D2E/DX2 ! ! A12 A(7,3,24) 108.3147 estimate D2E/DX2 ! ! A13 A(22,3,23) 111.6112 estimate D2E/DX2 ! ! A14 A(22,3,24) 106.5343 estimate D2E/DX2 ! ! A15 A(23,3,24) 108.7369 estimate D2E/DX2 ! ! A16 A(5,4,9) 107.0191 estimate D2E/DX2 ! ! A17 A(5,4,11) 106.6889 estimate D2E/DX2 ! ! A18 A(5,4,13) 110.0542 estimate D2E/DX2 ! ! A19 A(9,4,11) 111.1978 estimate D2E/DX2 ! ! A20 A(9,4,13) 108.6884 estimate D2E/DX2 ! ! A21 A(11,4,13) 113.0141 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.6418 estimate D2E/DX2 ! ! A23 A(4,5,18) 108.4579 estimate D2E/DX2 ! ! A24 A(4,5,25) 108.1729 estimate D2E/DX2 ! ! A25 A(6,5,18) 111.9542 estimate D2E/DX2 ! ! A26 A(6,5,25) 108.9252 estimate D2E/DX2 ! ! A27 A(18,5,25) 110.5955 estimate D2E/DX2 ! ! A28 A(5,6,7) 110.8169 estimate D2E/DX2 ! ! A29 A(5,6,15) 110.6982 estimate D2E/DX2 ! ! A30 A(5,6,26) 109.4332 estimate D2E/DX2 ! ! A31 A(7,6,15) 108.2171 estimate D2E/DX2 ! ! A32 A(7,6,26) 111.3088 estimate D2E/DX2 ! ! A33 A(15,6,26) 106.2706 estimate D2E/DX2 ! ! A34 A(3,7,6) 112.1681 estimate D2E/DX2 ! ! A35 A(3,7,8) 111.2936 estimate D2E/DX2 ! ! A36 A(3,7,19) 108.636 estimate D2E/DX2 ! ! A37 A(6,7,8) 105.0685 estimate D2E/DX2 ! ! A38 A(6,7,19) 110.9316 estimate D2E/DX2 ! ! A39 A(8,7,19) 108.6778 estimate D2E/DX2 ! ! A40 A(7,8,9) 109.892 estimate D2E/DX2 ! ! A41 A(7,8,16) 108.1219 estimate D2E/DX2 ! ! A42 A(7,8,27) 110.7688 estimate D2E/DX2 ! ! A43 A(9,8,16) 111.1031 estimate D2E/DX2 ! ! A44 A(9,8,27) 110.5026 estimate D2E/DX2 ! ! A45 A(16,8,27) 106.3803 estimate D2E/DX2 ! ! A46 A(4,9,8) 109.1155 estimate D2E/DX2 ! ! A47 A(4,9,10) 112.8178 estimate D2E/DX2 ! ! A48 A(4,9,28) 107.7509 estimate D2E/DX2 ! ! A49 A(8,9,10) 113.2497 estimate D2E/DX2 ! ! A50 A(8,9,28) 107.748 estimate D2E/DX2 ! ! A51 A(10,9,28) 105.8486 estimate D2E/DX2 ! ! A52 A(9,10,12) 109.3344 estimate D2E/DX2 ! ! A53 A(9,10,20) 107.21 estimate D2E/DX2 ! ! A54 A(9,10,29) 110.6755 estimate D2E/DX2 ! ! A55 A(12,10,20) 109.8743 estimate D2E/DX2 ! ! A56 A(12,10,29) 110.3349 estimate D2E/DX2 ! ! A57 A(20,10,29) 109.3572 estimate D2E/DX2 ! ! A58 A(2,11,4) 107.0804 estimate D2E/DX2 ! ! A59 A(2,11,21) 112.14 estimate D2E/DX2 ! ! A60 A(2,11,30) 107.4477 estimate D2E/DX2 ! ! A61 A(4,11,21) 110.1911 estimate D2E/DX2 ! ! A62 A(4,11,30) 108.9049 estimate D2E/DX2 ! ! A63 A(21,11,30) 110.9296 estimate D2E/DX2 ! ! A64 A(1,12,10) 125.768 estimate D2E/DX2 ! ! A65 A(1,12,39) 113.8312 estimate D2E/DX2 ! ! A66 A(10,12,39) 114.4611 estimate D2E/DX2 ! ! A67 A(1,13,4) 122.3871 estimate D2E/DX2 ! ! A68 A(1,13,38) 113.085 estimate D2E/DX2 ! ! A69 A(4,13,38) 115.9821 estimate D2E/DX2 ! ! A70 A(1,14,31) 120.0 estimate D2E/DX2 ! ! A71 A(1,14,40) 120.0 estimate D2E/DX2 ! ! A72 A(31,14,40) 120.0 estimate D2E/DX2 ! ! A73 A(2,15,6) 112.4061 estimate D2E/DX2 ! ! A74 A(2,16,8) 113.0749 estimate D2E/DX2 ! ! A75 A(2,17,37) 108.6404 estimate D2E/DX2 ! ! A76 A(5,18,32) 109.1168 estimate D2E/DX2 ! ! A77 A(7,19,33) 106.3033 estimate D2E/DX2 ! ! A78 A(10,20,34) 109.2016 estimate D2E/DX2 ! ! A79 A(11,21,35) 108.1264 estimate D2E/DX2 ! ! A80 A(3,22,36) 109.4561 estimate D2E/DX2 ! ! D1 D(13,1,12,10) -18.1377 estimate D2E/DX2 ! ! D2 D(13,1,12,39) -169.3116 estimate D2E/DX2 ! ! D3 D(14,1,12,10) 165.9263 estimate D2E/DX2 ! ! D4 D(14,1,12,39) 14.7524 estimate D2E/DX2 ! ! D5 D(12,1,13,4) 25.6974 estimate D2E/DX2 ! ! D6 D(12,1,13,38) 172.2409 estimate D2E/DX2 ! ! D7 D(14,1,13,4) -158.0932 estimate D2E/DX2 ! ! D8 D(14,1,13,38) -11.5497 estimate D2E/DX2 ! ! D9 D(12,1,14,31) 0.2994 estimate D2E/DX2 ! ! D10 D(12,1,14,40) -179.7006 estimate D2E/DX2 ! ! D11 D(13,1,14,31) -175.5388 estimate D2E/DX2 ! ! D12 D(13,1,14,40) 4.4612 estimate D2E/DX2 ! ! D13 D(15,2,11,4) -63.9426 estimate D2E/DX2 ! ! D14 D(15,2,11,21) 175.0706 estimate D2E/DX2 ! ! D15 D(15,2,11,30) 52.9209 estimate D2E/DX2 ! ! D16 D(16,2,11,4) 58.228 estimate D2E/DX2 ! ! D17 D(16,2,11,21) -62.7587 estimate D2E/DX2 ! ! D18 D(16,2,11,30) 175.0916 estimate D2E/DX2 ! ! D19 D(17,2,11,4) 177.3965 estimate D2E/DX2 ! ! D20 D(17,2,11,21) 56.4097 estimate D2E/DX2 ! ! D21 D(17,2,11,30) -65.74 estimate D2E/DX2 ! ! D22 D(11,2,15,6) 63.6664 estimate D2E/DX2 ! ! D23 D(16,2,15,6) -59.0614 estimate D2E/DX2 ! ! D24 D(17,2,15,6) -177.4855 estimate D2E/DX2 ! ! D25 D(11,2,16,8) -62.572 estimate D2E/DX2 ! ! D26 D(15,2,16,8) 58.7848 estimate D2E/DX2 ! ! D27 D(17,2,16,8) 177.6508 estimate D2E/DX2 ! ! D28 D(11,2,17,37) -170.2247 estimate D2E/DX2 ! ! D29 D(15,2,17,37) 70.9356 estimate D2E/DX2 ! ! D30 D(16,2,17,37) -48.9987 estimate D2E/DX2 ! ! D31 D(22,3,7,6) 74.6606 estimate D2E/DX2 ! ! D32 D(22,3,7,8) -167.9461 estimate D2E/DX2 ! ! D33 D(22,3,7,19) -48.3312 estimate D2E/DX2 ! ! D34 D(23,3,7,6) -49.6951 estimate D2E/DX2 ! ! D35 D(23,3,7,8) 67.6981 estimate D2E/DX2 ! ! D36 D(23,3,7,19) -172.6869 estimate D2E/DX2 ! ! D37 D(24,3,7,6) -169.1243 estimate D2E/DX2 ! ! D38 D(24,3,7,8) -51.731 estimate D2E/DX2 ! ! D39 D(24,3,7,19) 67.8839 estimate D2E/DX2 ! ! D40 D(7,3,22,36) -88.4199 estimate D2E/DX2 ! ! D41 D(23,3,22,36) 35.7012 estimate D2E/DX2 ! ! D42 D(24,3,22,36) 154.2572 estimate D2E/DX2 ! ! D43 D(9,4,5,6) 60.7351 estimate D2E/DX2 ! ! D44 D(9,4,5,18) -177.3563 estimate D2E/DX2 ! ! D45 D(9,4,5,25) -57.3642 estimate D2E/DX2 ! ! D46 D(11,4,5,6) -58.3786 estimate D2E/DX2 ! ! D47 D(11,4,5,18) 63.5299 estimate D2E/DX2 ! ! D48 D(11,4,5,25) -176.4779 estimate D2E/DX2 ! ! D49 D(13,4,5,6) 178.6696 estimate D2E/DX2 ! ! D50 D(13,4,5,18) -59.4219 estimate D2E/DX2 ! ! D51 D(13,4,5,25) 60.5703 estimate D2E/DX2 ! ! D52 D(5,4,9,8) -62.2187 estimate D2E/DX2 ! ! D53 D(5,4,9,10) 170.9784 estimate D2E/DX2 ! ! D54 D(5,4,9,28) 54.5054 estimate D2E/DX2 ! ! D55 D(11,4,9,8) 53.9384 estimate D2E/DX2 ! ! D56 D(11,4,9,10) -72.8644 estimate D2E/DX2 ! ! D57 D(11,4,9,28) 170.6626 estimate D2E/DX2 ! ! D58 D(13,4,9,8) 178.9579 estimate D2E/DX2 ! ! D59 D(13,4,9,10) 52.1551 estimate D2E/DX2 ! ! D60 D(13,4,9,28) -64.318 estimate D2E/DX2 ! ! D61 D(5,4,11,2) 61.5059 estimate D2E/DX2 ! ! D62 D(5,4,11,21) -176.2807 estimate D2E/DX2 ! ! D63 D(5,4,11,30) -54.393 estimate D2E/DX2 ! ! D64 D(9,4,11,2) -54.854 estimate D2E/DX2 ! ! D65 D(9,4,11,21) 67.3593 estimate D2E/DX2 ! ! D66 D(9,4,11,30) -170.7529 estimate D2E/DX2 ! ! D67 D(13,4,11,2) -177.4104 estimate D2E/DX2 ! ! D68 D(13,4,11,21) -55.197 estimate D2E/DX2 ! ! D69 D(13,4,11,30) 66.6907 estimate D2E/DX2 ! ! D70 D(5,4,13,1) -159.8774 estimate D2E/DX2 ! ! D71 D(5,4,13,38) 54.4679 estimate D2E/DX2 ! ! D72 D(9,4,13,1) -42.9796 estimate D2E/DX2 ! ! D73 D(9,4,13,38) 171.3657 estimate D2E/DX2 ! ! D74 D(11,4,13,1) 80.9657 estimate D2E/DX2 ! ! D75 D(11,4,13,38) -64.689 estimate D2E/DX2 ! ! D76 D(4,5,6,7) -62.9056 estimate D2E/DX2 ! ! D77 D(4,5,6,15) 57.1726 estimate D2E/DX2 ! ! D78 D(4,5,6,26) 173.9741 estimate D2E/DX2 ! ! D79 D(18,5,6,7) 177.3423 estimate D2E/DX2 ! ! D80 D(18,5,6,15) -62.5795 estimate D2E/DX2 ! ! D81 D(18,5,6,26) 54.2221 estimate D2E/DX2 ! ! D82 D(25,5,6,7) 54.7161 estimate D2E/DX2 ! ! D83 D(25,5,6,15) 174.7943 estimate D2E/DX2 ! ! D84 D(25,5,6,26) -68.4042 estimate D2E/DX2 ! ! D85 D(4,5,18,32) 155.0426 estimate D2E/DX2 ! ! D86 D(6,5,18,32) -85.0976 estimate D2E/DX2 ! ! D87 D(25,5,18,32) 36.5738 estimate D2E/DX2 ! ! D88 D(5,6,7,3) -177.2327 estimate D2E/DX2 ! ! D89 D(5,6,7,8) 61.7168 estimate D2E/DX2 ! ! D90 D(5,6,7,19) -55.5452 estimate D2E/DX2 ! ! D91 D(15,6,7,3) 61.2193 estimate D2E/DX2 ! ! D92 D(15,6,7,8) -59.8312 estimate D2E/DX2 ! ! D93 D(15,6,7,19) -177.0932 estimate D2E/DX2 ! ! D94 D(26,6,7,3) -55.2026 estimate D2E/DX2 ! ! D95 D(26,6,7,8) -176.253 estimate D2E/DX2 ! ! D96 D(26,6,7,19) 66.4849 estimate D2E/DX2 ! ! D97 D(5,6,15,2) -60.3388 estimate D2E/DX2 ! ! D98 D(7,6,15,2) 61.2824 estimate D2E/DX2 ! ! D99 D(26,6,15,2) -179.0751 estimate D2E/DX2 ! ! D100 D(3,7,8,9) 176.072 estimate D2E/DX2 ! ! D101 D(3,7,8,16) -62.5089 estimate D2E/DX2 ! ! D102 D(3,7,8,27) 53.6886 estimate D2E/DX2 ! ! D103 D(6,7,8,9) -62.3051 estimate D2E/DX2 ! ! D104 D(6,7,8,16) 59.114 estimate D2E/DX2 ! ! D105 D(6,7,8,27) 175.3115 estimate D2E/DX2 ! ! D106 D(19,7,8,9) 56.4819 estimate D2E/DX2 ! ! D107 D(19,7,8,16) 177.901 estimate D2E/DX2 ! ! D108 D(19,7,8,27) -65.9015 estimate D2E/DX2 ! ! D109 D(3,7,19,33) 36.3715 estimate D2E/DX2 ! ! D110 D(6,7,19,33) -87.3619 estimate D2E/DX2 ! ! D111 D(8,7,19,33) 157.6065 estimate D2E/DX2 ! ! D112 D(7,8,9,4) 65.0826 estimate D2E/DX2 ! ! D113 D(7,8,9,10) -168.3611 estimate D2E/DX2 ! ! D114 D(7,8,9,28) -51.6434 estimate D2E/DX2 ! ! D115 D(16,8,9,4) -54.5342 estimate D2E/DX2 ! ! D116 D(16,8,9,10) 72.0221 estimate D2E/DX2 ! ! D117 D(16,8,9,28) -171.2602 estimate D2E/DX2 ! ! D118 D(27,8,9,4) -172.3765 estimate D2E/DX2 ! ! D119 D(27,8,9,10) -45.8202 estimate D2E/DX2 ! ! D120 D(27,8,9,28) 70.8975 estimate D2E/DX2 ! ! D121 D(7,8,16,2) -60.5336 estimate D2E/DX2 ! ! D122 D(9,8,16,2) 60.1333 estimate D2E/DX2 ! ! D123 D(27,8,16,2) -179.5519 estimate D2E/DX2 ! ! D124 D(4,9,10,12) -45.1767 estimate D2E/DX2 ! ! D125 D(4,9,10,20) -164.2444 estimate D2E/DX2 ! ! D126 D(4,9,10,29) 76.5615 estimate D2E/DX2 ! ! D127 D(8,9,10,12) -169.7482 estimate D2E/DX2 ! ! D128 D(8,9,10,20) 71.1841 estimate D2E/DX2 ! ! D129 D(8,9,10,29) -48.01 estimate D2E/DX2 ! ! D130 D(28,9,10,12) 72.4218 estimate D2E/DX2 ! ! D131 D(28,9,10,20) -46.6459 estimate D2E/DX2 ! ! D132 D(28,9,10,29) -165.8399 estimate D2E/DX2 ! ! D133 D(9,10,12,1) 28.9821 estimate D2E/DX2 ! ! D134 D(9,10,12,39) -180.0 estimate D2E/DX2 ! ! D135 D(20,10,12,1) 146.3854 estimate D2E/DX2 ! ! D136 D(20,10,12,39) -62.5966 estimate D2E/DX2 ! ! D137 D(29,10,12,1) -92.9613 estimate D2E/DX2 ! ! D138 D(29,10,12,39) 58.0567 estimate D2E/DX2 ! ! D139 D(9,10,20,34) -149.4773 estimate D2E/DX2 ! ! D140 D(12,10,20,34) 91.8034 estimate D2E/DX2 ! ! D141 D(29,10,20,34) -29.4384 estimate D2E/DX2 ! ! D142 D(2,11,21,35) -57.2338 estimate D2E/DX2 ! ! D143 D(4,11,21,35) -176.4092 estimate D2E/DX2 ! ! D144 D(30,11,21,35) 62.9105 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= 240 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.186247 0.129402 0.695263 2 6 0 -0.730005 -1.280930 -1.172672 3 6 0 -3.295068 0.928698 -0.343850 4 6 0 0.787798 -0.425474 0.581172 5 6 0 -0.330236 -0.703819 1.599061 6 6 0 -1.682184 -0.623395 0.877067 7 6 0 -1.924519 0.795518 0.323941 8 6 0 -0.789629 1.030939 -0.681409 9 6 0 0.555714 0.987275 0.035210 10 6 0 1.706650 1.484070 -0.820368 11 6 0 0.646933 -1.483026 -0.531303 12 7 0 2.959967 1.183982 -0.159295 13 7 0 2.068817 -0.462733 1.233299 14 7 0 4.343732 -0.279690 1.073129 15 8 0 -1.726303 -1.540162 -0.213224 16 8 0 -0.869850 0.019310 -1.687043 17 8 0 -0.874650 -2.161653 -2.204850 18 8 0 -0.110266 -1.977748 2.167669 19 8 0 -1.827150 1.758355 1.347927 20 8 0 1.556314 2.880426 -0.952160 21 8 0 1.687592 -1.348933 -1.460948 22 8 0 -4.316515 0.984264 0.638171 23 1 0 -3.466298 0.123059 -1.055137 24 1 0 -3.325400 1.879305 -0.877317 25 1 0 -0.292316 0.070206 2.365957 26 1 0 -2.476729 -0.923183 1.560516 27 1 0 -0.918368 1.982755 -1.192691 28 1 0 0.501545 1.667773 0.885862 29 1 0 1.679227 1.022493 -1.808667 30 1 0 0.654377 -2.476820 -0.077893 31 1 0 5.168466 0.181233 0.745465 32 1 0 -0.521384 -2.010839 3.030470 33 1 0 -2.703271 1.823886 1.741454 34 1 0 1.912841 3.156977 -1.795410 35 1 0 1.540415 -1.980620 -2.166397 36 1 0 -4.603319 0.096445 0.850281 37 1 0 -1.666882 -1.930559 -2.697033 38 1 0 2.276502 -1.301420 1.749802 39 1 0 3.777866 1.481733 -0.662596 40 1 0 4.420123 -1.059099 1.694969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.562373 0.000000 3 C 6.612569 3.485534 0.000000 4 C 2.464439 2.472145 4.399914 0.000000 5 C 3.725152 2.859261 3.902594 1.537392 0.000000 6 C 4.929643 2.353811 2.549711 2.495503 1.534766 7 C 5.167351 2.824597 1.530388 2.985574 2.532919 8 C 4.302974 2.364240 2.530143 2.490688 2.901891 9 C 2.844525 2.873466 3.869837 1.532252 2.467861 10 C 2.514253 3.702247 5.054967 2.540662 3.845699 11 C 3.248462 1.532369 4.625032 1.541382 2.469914 12 N 1.376085 4.551771 6.262962 2.803027 4.181034 13 N 1.374320 3.780416 5.761488 1.437939 2.438721 14 N 1.284488 5.638166 7.862525 3.592762 4.722549 15 O 5.267442 1.407250 2.928029 2.862568 2.435744 16 O 4.705255 1.405261 2.917677 2.844368 3.407723 17 O 5.490945 1.364546 4.344193 3.679670 4.109916 18 O 4.180318 3.468070 4.989802 2.394378 1.412302 19 O 5.311648 4.098097 2.388561 3.492130 2.892425 20 O 3.597057 4.753185 5.264522 3.724339 4.786921 21 O 3.013418 2.435673 5.591280 2.415090 3.721755 22 O 7.551522 4.612300 1.418029 5.295717 4.434338 23 H 6.878975 3.077710 1.088257 4.590831 4.190869 24 H 6.923635 4.100048 1.090486 4.935341 4.666475 25 H 3.859420 3.813009 4.134801 2.144249 1.090267 26 H 5.824594 3.263333 2.779524 3.444411 2.158017 27 H 4.883355 3.269177 2.735008 3.443423 3.918859 28 H 3.100087 3.801201 4.058657 2.134587 2.612463 29 H 3.055877 3.393324 5.186338 2.933016 4.316330 30 H 3.714906 2.131949 5.221724 2.158747 2.631572 31 H 1.983532 6.372529 8.566021 4.425533 5.634507 32 H 4.876510 4.271147 5.265001 3.197874 1.947760 33 H 6.217090 4.693164 2.345225 4.312011 3.469995 34 H 4.122041 5.202639 5.847612 4.443852 5.608883 35 H 3.917914 2.575240 5.930236 3.245620 4.394113 36 H 7.791178 4.581710 1.957068 5.423003 4.411387 37 H 6.269288 1.903532 4.045221 4.363183 4.663468 38 H 1.996732 4.192894 6.356036 2.085478 2.678607 39 H 2.005640 5.311627 7.101679 3.758311 5.173802 40 H 1.983532 5.898847 8.223886 3.851729 4.764592 6 7 8 9 10 6 C 0.000000 7 C 1.542073 0.000000 8 C 2.441787 1.534316 0.000000 9 C 2.882910 2.504335 1.524925 0.000000 10 C 4.336691 3.868971 2.540875 1.517720 0.000000 11 C 2.854340 3.540561 2.899355 2.536069 3.163893 12 N 5.088244 4.923680 3.788865 2.420115 1.448404 13 N 3.771302 4.284491 3.750717 2.414005 2.852850 14 N 6.038894 6.403774 5.580999 4.126931 3.694642 15 O 1.425182 2.404836 2.776169 3.414273 4.615167 16 O 2.765432 2.399767 1.428681 2.436256 3.087879 17 O 3.537875 4.030120 3.538466 4.120626 4.676665 18 O 2.443533 3.792341 4.198926 3.712448 4.920745 19 O 2.432171 1.408930 2.392444 2.827690 4.155055 20 O 5.109863 4.253407 2.999559 2.357991 1.410596 21 O 4.165106 4.564192 3.522513 2.996248 2.904585 22 O 3.095374 2.419920 3.765952 4.909398 6.217368 23 H 2.733801 2.175118 2.851048 4.255856 5.354144 24 H 3.470091 2.140113 2.681089 4.085519 5.047869 25 H 2.151653 2.712931 3.233693 2.644343 4.018401 26 H 1.090081 2.188147 3.419229 3.895140 5.381834 27 H 3.414576 2.173026 1.088089 2.161397 2.697783 28 H 3.165154 2.638630 2.128151 1.090697 2.096961 29 H 4.606647 4.193628 2.714043 2.159492 1.091119 30 H 3.131557 4.185734 3.841062 3.467345 4.164997 31 H 6.898996 7.132003 6.185213 4.736206 4.016639 32 H 2.812401 4.143637 4.806497 4.372689 5.657515 33 H 2.789080 1.916596 3.187641 3.772555 5.111341 34 H 5.861531 4.979304 3.614468 3.146517 1.947265 35 H 4.635718 5.090628 4.087026 3.824279 3.720686 36 H 3.008640 2.818103 4.214687 5.298447 6.673251 37 H 3.805667 4.077273 3.688195 4.573712 5.153861 38 H 4.110058 4.907016 4.555419 3.337523 3.832683 39 H 6.050973 5.827636 4.589725 3.333719 2.077218 40 H 6.172273 6.750838 6.095650 4.677190 4.489718 11 12 13 14 15 11 C 0.000000 12 N 3.549852 0.000000 13 N 2.485271 2.333482 0.000000 14 N 4.205775 2.361358 2.287881 0.000000 15 O 2.395138 5.420793 4.201930 6.331573 0.000000 16 O 2.427628 4.284621 4.170914 5.906724 2.310326 17 O 2.361463 5.484693 4.834376 6.443481 2.253472 18 O 2.846498 4.983736 2.813667 4.890758 2.910620 19 O 4.489893 5.051545 4.486082 6.504531 3.650695 20 O 4.477031 2.340256 4.026860 4.675236 5.555466 21 O 1.401853 3.119118 2.861756 3.823599 3.639789 22 O 5.664892 7.322775 6.574226 8.762799 3.715750 23 H 4.446637 6.574570 6.018105 8.104831 2.550040 24 H 5.215786 6.364343 6.247993 8.202505 3.832869 25 H 3.418894 4.265529 2.672431 4.825637 3.361812 26 H 3.800841 6.079108 4.580510 6.868065 2.022364 27 H 3.859953 4.092362 4.559508 6.159732 3.744737 28 H 3.457894 2.714820 2.667604 4.311622 4.057357 29 H 2.995816 2.094469 3.407526 4.135217 4.550854 30 H 1.092366 4.327106 2.788622 4.445624 2.561890 31 H 4.984391 2.588738 3.203201 1.000000 7.170783 32 H 3.785469 5.700990 3.512207 5.522446 3.492122 33 H 5.227328 6.007877 5.315983 7.384575 4.011490 34 H 4.972939 2.768764 4.722257 5.093960 6.148967 35 H 1.928586 4.007280 3.760468 4.609368 3.831492 36 H 5.654083 7.707482 6.706473 8.957726 3.476600 37 H 3.200689 6.127660 5.617604 7.284708 2.515005 38 H 2.809255 3.207647 1.006630 2.403177 4.464630 39 H 4.313905 1.005448 3.208771 2.536840 6.295209 40 H 4.401473 3.256035 2.469298 1.000000 6.453772 16 17 18 19 20 16 O 0.000000 17 O 2.241595 0.000000 18 O 4.407268 4.442637 0.000000 19 O 3.626533 5.375495 4.192628 0.000000 20 O 3.822605 5.735972 6.009382 4.242319 0.000000 21 O 2.909247 2.789084 4.098117 5.467946 4.261875 22 O 4.268168 5.461318 5.367067 2.701834 6.372967 23 H 2.674250 3.641207 5.105176 3.337022 5.730646 24 H 3.185116 4.908957 5.872468 2.685348 4.983872 25 H 4.094258 5.119823 2.065569 2.498389 4.724899 26 H 3.743927 4.275330 2.660994 2.767272 6.086577 27 H 2.025303 4.266438 5.256485 2.707578 2.643429 28 H 3.349327 5.109884 3.912437 2.375822 2.441596 29 H 2.742073 4.100980 5.292918 4.774962 2.049543 30 H 3.338158 2.638409 2.424108 5.111521 5.502537 31 H 6.511879 7.121287 5.877829 7.196452 4.818217 32 H 5.147607 5.249392 0.956315 4.329295 6.640982 33 H 4.286318 5.899296 4.621445 0.962676 5.149359 34 H 4.195243 6.018768 6.794436 5.081756 0.956380 35 H 3.168419 2.422146 4.637767 6.137663 5.010428 36 H 4.514726 5.323139 5.121066 3.273639 6.995743 37 H 2.336093 0.960875 5.107896 5.476812 6.048070 38 H 4.843115 5.129233 2.515690 5.134558 5.030617 39 H 4.978899 6.107267 5.924186 5.961118 2.641114 40 H 6.370619 6.667746 4.646696 6.861990 5.543335 21 22 23 24 25 21 O 0.000000 22 O 6.774910 0.000000 23 H 5.375316 2.081306 0.000000 24 H 5.991013 2.019929 1.770839 0.000000 25 H 4.536430 4.473804 4.666995 4.794921 0.000000 26 H 5.162565 2.806045 2.985885 3.810146 2.531248 27 H 4.238294 3.987034 3.157426 2.429808 4.088247 28 H 4.001842 4.872601 4.679465 4.218893 2.317998 29 H 2.396798 6.475909 5.277615 5.162154 4.713949 30 H 2.062160 6.099313 4.969340 5.954287 3.654582 31 H 4.396152 9.519519 8.820697 8.812640 5.697233 32 H 5.048815 5.394141 5.469755 6.185994 2.196542 33 H 6.292999 2.127147 3.360944 2.692225 3.045998 34 H 4.523917 7.031918 6.219952 5.469416 5.630972 35 H 0.958305 7.138611 5.543243 6.343257 5.301606 36 H 6.856126 0.956802 2.219041 2.792179 4.569760 37 H 3.621973 5.161428 3.186074 4.536200 5.614834 38 H 3.264657 7.065971 6.548021 6.957016 2.976547 39 H 3.608224 8.213311 7.380921 7.117623 5.266016 40 H 4.184560 9.034434 8.435415 8.674330 4.892100 26 27 28 29 30 26 H 0.000000 27 H 4.295709 0.000000 28 H 4.004788 2.536878 0.000000 29 H 5.692892 2.837081 3.010616 0.000000 30 H 3.860310 4.858406 4.257914 4.036222 0.000000 31 H 7.767435 6.637129 4.899966 4.405235 5.302845 32 H 2.677150 5.825932 4.379259 6.120542 3.355812 33 H 2.762327 3.438070 3.320731 5.696655 5.751512 34 H 6.868644 3.123750 3.376197 2.147271 6.022729 35 H 5.580815 4.764668 4.868912 3.027528 2.322311 36 H 2.463018 4.616358 5.341346 6.884617 5.926767 37 H 4.449425 4.258796 5.521522 4.550402 3.542109 38 H 4.772012 5.445297 3.565525 4.291854 2.711701 39 H 7.060156 4.752540 3.628583 2.434885 5.076239 40 H 6.899502 6.789032 4.842081 4.911314 4.397024 31 32 33 34 35 31 H 0.000000 32 H 6.511591 0.000000 33 H 8.102749 4.596445 0.000000 34 H 5.090205 7.478027 5.966157 0.000000 35 H 5.129844 5.591007 6.910458 5.164420 0.000000 36 H 9.772715 5.084886 2.718166 7.669868 7.152623 37 H 7.939297 5.841481 5.905093 6.285727 3.251282 38 H 3.401530 3.157776 5.879264 5.707721 4.042246 39 H 2.368059 6.657353 6.921103 2.751005 4.388108 40 H 1.732051 5.206521 7.684823 6.020342 4.904291 36 37 38 39 40 36 H 0.000000 37 H 5.031386 0.000000 38 H 7.077789 5.976657 0.000000 39 H 8.628562 6.740026 3.977398 0.000000 40 H 9.136262 7.556504 2.157971 3.525115 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167374 0.153990 -0.643693 2 6 0 0.759900 -1.252839 1.203629 3 6 0 3.336185 0.907554 0.284713 4 6 0 -0.773561 -0.424143 -0.549443 5 6 0 0.326857 -0.739623 -1.575662 6 6 0 1.689722 -0.656300 -0.874832 7 6 0 1.954934 0.773029 -0.360373 8 6 0 0.837029 1.045478 0.654609 9 6 0 -0.518765 0.998961 -0.041849 10 6 0 -1.652075 1.529187 0.817187 11 6 0 -0.628093 -1.455536 0.586747 12 7 0 -2.917786 1.226696 0.181303 13 7 0 -2.064056 -0.463377 -1.182491 14 7 0 -4.334392 -0.251560 -0.995130 15 8 0 1.739636 -1.546446 0.237055 16 8 0 0.920829 0.058031 1.683713 17 8 0 0.909878 -2.109481 2.255132 18 8 0 0.085323 -2.024646 -2.109492 19 8 0 1.853211 1.711439 -1.406376 20 8 0 -1.485084 2.926629 0.912324 21 8 0 -1.653934 -1.287270 1.527241 22 8 0 4.344081 0.927802 -0.712554 23 1 0 3.508972 0.117798 1.013228 24 1 0 3.384183 1.870586 0.794054 25 1 0 0.286232 0.015705 -2.360844 26 1 0 2.471235 -0.981462 -1.561697 27 1 0 0.983116 2.008095 1.140369 28 1 0 -0.469500 1.657732 -0.909729 29 1 0 -1.615481 1.091746 1.816109 30 1 0 -0.652525 -2.460024 0.158178 31 1 0 -5.149446 0.226272 -0.667466 32 1 0 0.483744 -2.083413 -2.976870 33 1 0 2.724287 1.757691 -1.813602 34 1 0 -1.826620 3.227690 1.753382 35 1 0 -1.503434 -1.903017 2.245958 36 1 0 4.618409 0.031956 -0.906648 37 1 0 1.711441 -1.875058 2.730340 38 1 0 -2.287951 -1.312170 -1.675163 39 1 0 -3.725235 1.545653 0.688470 40 1 0 -4.427885 -1.045122 -1.596395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4767571 0.2595387 0.2415592 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2277.5515516503 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2277.5117145825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55352 LenP2D= 114259. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.76D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18036912. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2452. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2286 1340. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2452. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2044 762. Error on total polarization charges = 0.00743 SCF Done: E(RwB97XD) = -1196.06561300 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30322 -19.30179 -19.29952 -19.29499 -19.29200 Alpha occ. eigenvalues -- -19.29119 -19.28487 -19.28253 -14.52999 -14.52051 Alpha occ. eigenvalues -- -14.51938 -10.49141 -10.47394 -10.41915 -10.38941 Alpha occ. eigenvalues -- -10.37999 -10.37977 -10.37642 -10.37548 -10.37370 Alpha occ. eigenvalues -- -10.35443 -10.33812 -1.26369 -1.19850 -1.18456 Alpha occ. eigenvalues -- -1.17945 -1.17538 -1.17023 -1.16367 -1.15577 Alpha occ. eigenvalues -- -1.14871 -1.08440 -1.06489 -0.97358 -0.92531 Alpha occ. eigenvalues -- -0.89671 -0.85785 -0.83514 -0.81533 -0.79621 Alpha occ. eigenvalues -- -0.78164 -0.76518 -0.72891 -0.72476 -0.71647 Alpha occ. eigenvalues -- -0.68653 -0.67850 -0.67324 -0.66533 -0.64999 Alpha occ. eigenvalues -- -0.64068 -0.63707 -0.62646 -0.62255 -0.61982 Alpha occ. eigenvalues -- -0.60693 -0.60549 -0.59307 -0.58478 -0.58026 Alpha occ. eigenvalues -- -0.55778 -0.54660 -0.53561 -0.53088 -0.52249 Alpha occ. eigenvalues -- -0.51100 -0.50422 -0.50036 -0.48152 -0.47798 Alpha occ. eigenvalues -- -0.47437 -0.45928 -0.45828 -0.44861 -0.44196 Alpha occ. eigenvalues -- -0.44024 -0.43297 -0.42619 -0.40924 -0.40672 Alpha occ. eigenvalues -- -0.39542 -0.39352 -0.38083 -0.36454 Alpha virt. eigenvalues -- 0.03121 0.06937 0.08224 0.08978 0.09208 Alpha virt. eigenvalues -- 0.09609 0.10980 0.11866 0.12462 0.13222 Alpha virt. eigenvalues -- 0.13558 0.14273 0.15284 0.15585 0.15831 Alpha virt. eigenvalues -- 0.17046 0.17466 0.18273 0.19222 0.19395 Alpha virt. eigenvalues -- 0.19702 0.20191 0.20839 0.21149 0.22313 Alpha virt. eigenvalues -- 0.22706 0.22994 0.23145 0.24331 0.24462 Alpha virt. eigenvalues -- 0.25632 0.26255 0.26741 0.27496 0.28102 Alpha virt. eigenvalues -- 0.28293 0.28677 0.28987 0.30257 0.30597 Alpha virt. eigenvalues -- 0.31406 0.31931 0.32377 0.33074 0.33275 Alpha virt. eigenvalues -- 0.33659 0.34814 0.34860 0.35265 0.35394 Alpha virt. eigenvalues -- 0.36030 0.36151 0.36727 0.37211 0.38117 Alpha virt. eigenvalues -- 0.38251 0.38705 0.39278 0.39440 0.40034 Alpha virt. eigenvalues -- 0.40779 0.41100 0.41539 0.42201 0.42884 Alpha virt. eigenvalues -- 0.43093 0.43571 0.44367 0.44830 0.45000 Alpha virt. eigenvalues -- 0.45725 0.46278 0.46465 0.46611 0.46993 Alpha virt. eigenvalues -- 0.47392 0.47434 0.47805 0.48550 0.48967 Alpha virt. eigenvalues -- 0.49465 0.50050 0.50479 0.51117 0.51837 Alpha virt. eigenvalues -- 0.51850 0.52695 0.53512 0.53525 0.54244 Alpha virt. eigenvalues -- 0.54784 0.54807 0.55832 0.56103 0.56742 Alpha virt. eigenvalues -- 0.57014 0.58000 0.58421 0.59180 0.60457 Alpha virt. eigenvalues -- 0.60595 0.60893 0.61239 0.62785 0.63221 Alpha virt. eigenvalues -- 0.64187 0.64716 0.64930 0.65583 0.66073 Alpha virt. eigenvalues -- 0.66423 0.67478 0.68156 0.68951 0.69412 Alpha virt. eigenvalues -- 0.70112 0.70594 0.70961 0.72058 0.72518 Alpha virt. eigenvalues -- 0.72934 0.73456 0.73747 0.74518 0.75853 Alpha virt. eigenvalues -- 0.76475 0.76581 0.77205 0.78269 0.78943 Alpha virt. eigenvalues -- 0.79879 0.80572 0.80924 0.81828 0.82510 Alpha virt. eigenvalues -- 0.83497 0.84177 0.84517 0.84830 0.86191 Alpha virt. eigenvalues -- 0.86886 0.87347 0.87767 0.88374 0.88852 Alpha virt. eigenvalues -- 0.89400 0.90095 0.90395 0.91176 0.92486 Alpha virt. eigenvalues -- 0.93257 0.93972 0.94222 0.94953 0.96013 Alpha virt. eigenvalues -- 0.96401 0.97195 0.97662 0.98090 0.99359 Alpha virt. eigenvalues -- 0.99676 1.00573 1.00937 1.01517 1.02388 Alpha virt. eigenvalues -- 1.03036 1.03410 1.04664 1.04986 1.05233 Alpha virt. eigenvalues -- 1.06878 1.07479 1.08856 1.09155 1.09719 Alpha virt. eigenvalues -- 1.10042 1.11123 1.11380 1.12663 1.12959 Alpha virt. eigenvalues -- 1.13748 1.14106 1.15086 1.15610 1.16093 Alpha virt. eigenvalues -- 1.16799 1.17883 1.18409 1.19238 1.19857 Alpha virt. eigenvalues -- 1.20718 1.20896 1.22373 1.22996 1.23656 Alpha virt. eigenvalues -- 1.23829 1.24535 1.25765 1.26141 1.26737 Alpha virt. eigenvalues -- 1.27417 1.28165 1.28602 1.29843 1.30575 Alpha virt. eigenvalues -- 1.31071 1.32049 1.32855 1.33321 1.33837 Alpha virt. eigenvalues -- 1.34305 1.35397 1.35985 1.36162 1.37145 Alpha virt. eigenvalues -- 1.37486 1.38294 1.38559 1.38787 1.40267 Alpha virt. eigenvalues -- 1.40447 1.41295 1.42075 1.42350 1.42782 Alpha virt. eigenvalues -- 1.43095 1.43739 1.44044 1.44771 1.46232 Alpha virt. eigenvalues -- 1.46950 1.47044 1.48037 1.49009 1.50109 Alpha virt. eigenvalues -- 1.50775 1.51809 1.52280 1.52778 1.53437 Alpha virt. eigenvalues -- 1.53852 1.53888 1.56031 1.56481 1.58420 Alpha virt. eigenvalues -- 1.59527 1.60358 1.60912 1.61604 1.62204 Alpha virt. eigenvalues -- 1.62563 1.63331 1.63508 1.65371 1.65961 Alpha virt. eigenvalues -- 1.66567 1.67559 1.68454 1.68807 1.70673 Alpha virt. eigenvalues -- 1.71429 1.72146 1.72926 1.74126 1.74348 Alpha virt. eigenvalues -- 1.75874 1.77687 1.78423 1.79563 1.80219 Alpha virt. eigenvalues -- 1.81210 1.81813 1.82839 1.83658 1.84631 Alpha virt. eigenvalues -- 1.86773 1.87407 1.88969 1.89883 1.90529 Alpha virt. eigenvalues -- 1.91724 1.92666 1.93413 1.95059 1.95504 Alpha virt. eigenvalues -- 1.95575 1.96449 1.97984 1.98450 2.00408 Alpha virt. eigenvalues -- 2.01083 2.02105 2.02949 2.03238 2.04213 Alpha virt. eigenvalues -- 2.05024 2.05679 2.06108 2.06962 2.08263 Alpha virt. eigenvalues -- 2.08883 2.09164 2.09419 2.10408 2.12278 Alpha virt. eigenvalues -- 2.12572 2.13326 2.13845 2.15381 2.15763 Alpha virt. eigenvalues -- 2.16970 2.17398 2.17874 2.18494 2.19646 Alpha virt. eigenvalues -- 2.20346 2.21992 2.22556 2.23118 2.23703 Alpha virt. eigenvalues -- 2.24677 2.24822 2.25974 2.27527 2.27882 Alpha virt. eigenvalues -- 2.29452 2.31002 2.31208 2.32558 2.32773 Alpha virt. eigenvalues -- 2.33100 2.34414 2.34910 2.36029 2.36619 Alpha virt. eigenvalues -- 2.36947 2.38541 2.40055 2.41266 2.42031 Alpha virt. eigenvalues -- 2.42949 2.44416 2.45672 2.47352 2.49059 Alpha virt. eigenvalues -- 2.49792 2.51497 2.51925 2.52258 2.53035 Alpha virt. eigenvalues -- 2.54550 2.55747 2.57123 2.59183 2.60116 Alpha virt. eigenvalues -- 2.60298 2.61346 2.62768 2.62945 2.64647 Alpha virt. eigenvalues -- 2.66437 2.67330 2.69765 2.70744 2.71176 Alpha virt. eigenvalues -- 2.72388 2.72865 2.73906 2.74856 2.76779 Alpha virt. eigenvalues -- 2.77889 2.78302 2.79107 2.80176 2.80641 Alpha virt. eigenvalues -- 2.82543 2.83187 2.83605 2.84123 2.85117 Alpha virt. eigenvalues -- 2.85187 2.86853 2.88055 2.88243 2.89202 Alpha virt. eigenvalues -- 2.90139 2.91048 2.91174 2.92236 2.93888 Alpha virt. eigenvalues -- 2.94312 2.94872 2.95529 2.96746 2.97272 Alpha virt. eigenvalues -- 2.98698 2.99209 3.00393 3.01547 3.01942 Alpha virt. eigenvalues -- 3.03144 3.03445 3.04376 3.04979 3.06149 Alpha virt. eigenvalues -- 3.06418 3.08131 3.08778 3.08930 3.09924 Alpha virt. eigenvalues -- 3.10542 3.11166 3.11670 3.12761 3.12817 Alpha virt. eigenvalues -- 3.13552 3.14615 3.15529 3.15800 3.16326 Alpha virt. eigenvalues -- 3.16802 3.17474 3.18159 3.18889 3.19476 Alpha virt. eigenvalues -- 3.19702 3.21036 3.21504 3.22068 3.22647 Alpha virt. eigenvalues -- 3.23254 3.24151 3.25064 3.25404 3.26320 Alpha virt. eigenvalues -- 3.27301 3.28222 3.28979 3.29470 3.30607 Alpha virt. eigenvalues -- 3.30839 3.31878 3.32379 3.33193 3.33799 Alpha virt. eigenvalues -- 3.34524 3.35101 3.35701 3.36335 3.36670 Alpha virt. eigenvalues -- 3.37359 3.38328 3.38613 3.39378 3.40807 Alpha virt. eigenvalues -- 3.41030 3.41425 3.41476 3.42271 3.43083 Alpha virt. eigenvalues -- 3.43358 3.43626 3.43888 3.44684 3.45537 Alpha virt. eigenvalues -- 3.45883 3.46385 3.47038 3.47950 3.49255 Alpha virt. eigenvalues -- 3.49862 3.50046 3.50656 3.50805 3.51526 Alpha virt. eigenvalues -- 3.52392 3.53199 3.54205 3.55135 3.55629 Alpha virt. eigenvalues -- 3.56190 3.56548 3.57215 3.57819 3.58780 Alpha virt. eigenvalues -- 3.59240 3.59510 3.60090 3.60855 3.61680 Alpha virt. eigenvalues -- 3.62376 3.63341 3.63803 3.64860 3.66013 Alpha virt. eigenvalues -- 3.66874 3.67927 3.68368 3.69320 3.70382 Alpha virt. eigenvalues -- 3.70667 3.71702 3.71849 3.72674 3.73062 Alpha virt. eigenvalues -- 3.73913 3.74153 3.74935 3.75668 3.77008 Alpha virt. eigenvalues -- 3.78345 3.79153 3.79467 3.80028 3.80452 Alpha virt. eigenvalues -- 3.80940 3.81950 3.82479 3.83024 3.84108 Alpha virt. eigenvalues -- 3.85190 3.85901 3.86507 3.87784 3.88324 Alpha virt. eigenvalues -- 3.89189 3.89459 3.89748 3.90401 3.91430 Alpha virt. eigenvalues -- 3.92612 3.93265 3.93378 3.94783 3.95439 Alpha virt. eigenvalues -- 3.96100 3.97499 3.98080 3.98456 3.99530 Alpha virt. eigenvalues -- 3.99840 4.01033 4.01326 4.02844 4.03240 Alpha virt. eigenvalues -- 4.03329 4.04400 4.05468 4.06470 4.06800 Alpha virt. eigenvalues -- 4.07932 4.08749 4.09308 4.10231 4.10692 Alpha virt. eigenvalues -- 4.11569 4.11940 4.12227 4.12862 4.13775 Alpha virt. eigenvalues -- 4.14307 4.14793 4.15278 4.15626 4.16409 Alpha virt. eigenvalues -- 4.16599 4.17734 4.18613 4.20084 4.20477 Alpha virt. eigenvalues -- 4.20890 4.21390 4.22135 4.22626 4.23785 Alpha virt. eigenvalues -- 4.24102 4.25467 4.26249 4.26612 4.27190 Alpha virt. eigenvalues -- 4.27638 4.28412 4.28610 4.30453 4.31687 Alpha virt. eigenvalues -- 4.32354 4.33468 4.33713 4.34909 4.35380 Alpha virt. eigenvalues -- 4.36330 4.36936 4.37593 4.38795 4.39612 Alpha virt. eigenvalues -- 4.41235 4.41710 4.42155 4.43840 4.44623 Alpha virt. eigenvalues -- 4.45017 4.46440 4.46727 4.48608 4.48985 Alpha virt. eigenvalues -- 4.49762 4.51279 4.52589 4.53328 4.54276 Alpha virt. eigenvalues -- 4.55140 4.55902 4.56516 4.57666 4.57795 Alpha virt. eigenvalues -- 4.59128 4.60094 4.60932 4.61582 4.61968 Alpha virt. eigenvalues -- 4.63794 4.64472 4.65064 4.66110 4.67991 Alpha virt. eigenvalues -- 4.69439 4.70362 4.72244 4.72435 4.73514 Alpha virt. eigenvalues -- 4.75118 4.75131 4.77015 4.77284 4.79428 Alpha virt. eigenvalues -- 4.81647 4.82015 4.83253 4.83745 4.86101 Alpha virt. eigenvalues -- 4.86390 4.87554 4.88534 4.89284 4.89930 Alpha virt. eigenvalues -- 4.91102 4.91811 4.92624 4.93452 4.94337 Alpha virt. eigenvalues -- 4.96347 4.96935 4.98080 4.98999 4.99740 Alpha virt. eigenvalues -- 5.01113 5.01506 5.02565 5.03525 5.04797 Alpha virt. eigenvalues -- 5.05266 5.06789 5.07292 5.07902 5.08364 Alpha virt. eigenvalues -- 5.09623 5.10132 5.12142 5.12397 5.13411 Alpha virt. eigenvalues -- 5.13837 5.13972 5.16274 5.16516 5.17912 Alpha virt. eigenvalues -- 5.18300 5.20841 5.22275 5.22713 5.23138 Alpha virt. eigenvalues -- 5.25064 5.25400 5.26096 5.26377 5.26995 Alpha virt. eigenvalues -- 5.28128 5.28579 5.29053 5.30504 5.32889 Alpha virt. eigenvalues -- 5.34110 5.36380 5.36771 5.38325 5.38762 Alpha virt. eigenvalues -- 5.39859 5.41314 5.42839 5.44374 5.47860 Alpha virt. eigenvalues -- 5.48815 5.49905 5.51911 5.54165 5.55101 Alpha virt. eigenvalues -- 5.56553 5.58259 5.59033 5.60630 5.61609 Alpha virt. eigenvalues -- 5.62945 5.63299 5.65299 5.66360 5.66837 Alpha virt. eigenvalues -- 5.67365 5.67737 5.69452 5.70587 5.71437 Alpha virt. eigenvalues -- 5.72420 5.73776 5.74725 5.75320 5.77357 Alpha virt. eigenvalues -- 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H -0.000001 -0.001107 0.000001 0.000000 -0.003252 -0.000001 31 H 0.460587 0.000000 0.000000 0.000001 -0.000002 -0.000000 32 H 0.000000 0.498891 0.000012 0.000000 -0.000003 -0.000003 33 H 0.000000 0.000012 0.480974 0.000001 0.000000 -0.002594 34 H 0.000001 0.000000 0.000001 0.500303 -0.000003 -0.000000 35 H -0.000002 -0.000003 0.000000 -0.000003 0.512280 -0.000000 36 H -0.000000 -0.000003 -0.002594 -0.000000 -0.000000 0.506027 37 H -0.000000 -0.000002 -0.000000 0.000000 -0.000872 0.000003 38 H 0.000018 -0.001150 -0.000000 -0.000006 0.000001 0.000000 39 H 0.002615 0.000000 0.000000 0.001952 0.000000 -0.000000 40 H -0.026824 0.000001 0.000000 0.000000 0.000004 -0.000000 37 38 39 40 1 C 0.000010 -0.040432 -0.034430 -0.024813 2 C -0.021897 0.001351 -0.000109 0.000004 3 C -0.000231 -0.000005 -0.000002 -0.000000 4 C -0.000768 -0.038151 0.000889 0.000153 5 C 0.001016 0.004739 -0.000060 -0.000190 6 C -0.003375 0.001187 0.000077 -0.000001 7 C 0.000297 -0.000736 -0.000033 0.000004 8 C -0.001506 -0.000887 -0.000481 -0.000024 9 C 0.000160 0.006391 0.003695 0.000188 10 C 0.000081 0.002127 -0.023823 0.000056 11 C 0.004527 -0.008043 0.000291 -0.000193 12 N -0.000004 0.003045 0.377713 0.003826 13 N 0.000031 0.387640 0.003631 -0.006914 14 N -0.000000 -0.006963 -0.006778 0.403405 15 O -0.000237 -0.000139 -0.000000 0.000000 16 O -0.000294 0.000036 0.000045 0.000000 17 O 0.334680 0.000003 -0.000000 -0.000000 18 O 0.000007 0.021564 -0.000001 -0.000126 19 O -0.000000 0.000019 0.000001 -0.000000 20 O -0.000001 0.000003 0.006123 0.000011 21 O -0.001029 0.000082 0.000099 -0.000116 22 O 0.000007 -0.000000 0.000000 0.000000 23 H 0.001004 0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000000 0.000000 0.000000 25 H -0.000004 -0.000710 0.000007 0.000001 26 H -0.000107 -0.000127 0.000000 0.000000 27 H -0.000121 0.000016 -0.000121 -0.000000 28 H -0.000006 0.000287 -0.000043 0.000020 29 H -0.000085 0.000060 -0.003166 0.000010 30 H -0.000590 0.002280 -0.000001 0.000003 31 H -0.000000 0.000018 0.002615 -0.026824 32 H -0.000002 -0.001150 0.000000 0.000001 33 H -0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 -0.000006 0.001952 0.000000 35 H -0.000872 0.000001 0.000000 0.000004 36 H 0.000003 0.000000 -0.000000 -0.000000 37 H 0.478927 0.000001 -0.000000 -0.000000 38 H 0.000001 0.532540 -0.000343 0.003131 39 H -0.000000 -0.000343 0.538502 0.000040 40 H -0.000000 0.003131 0.000040 0.458037 Mulliken charges: 1 1 C 0.339772 2 C 0.321572 3 C -0.006243 4 C 0.531431 5 C -0.077558 6 C 0.282386 7 C 0.020333 8 C 0.274658 9 C -0.114638 10 C 0.001567 11 C -0.064342 12 N -0.091883 13 N -0.220547 14 N -0.118323 15 O -0.356070 16 O -0.370358 17 O -0.317745 18 O -0.358344 19 O -0.375939 20 O -0.324522 21 O -0.343759 22 O -0.376584 23 H 0.108040 24 H 0.095957 25 H 0.112954 26 H 0.114944 27 H 0.123137 28 H 0.095453 29 H 0.130808 30 H 0.128682 31 H 0.190299 32 H 0.195077 33 H 0.199680 34 H 0.202363 35 H 0.179387 36 H 0.202779 37 H 0.210386 38 H 0.131172 39 H 0.133711 40 H 0.190307 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339772 2 C 0.321572 3 C 0.197754 4 C 0.531431 5 C 0.035397 6 C 0.397330 7 C 0.020333 8 C 0.397794 9 C -0.019185 10 C 0.132375 11 C 0.064340 12 N 0.041828 13 N -0.089375 14 N 0.262283 15 O -0.356070 16 O -0.370358 17 O -0.107359 18 O -0.163267 19 O -0.176259 20 O -0.122159 21 O -0.164372 22 O -0.173805 Electronic spatial extent (au): = 5174.4933 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4876 Y= -1.3551 Z= -2.0463 Tot= 11.7469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3153 YY= -123.5540 ZZ= -100.4954 XY= -6.2536 XZ= 3.2716 YZ= 14.0426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.1396 YY= -32.0991 ZZ= -9.0405 XY= -6.2536 XZ= 3.2716 YZ= 14.0426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -266.7905 YYY= 0.3065 ZZZ= -12.0299 XYY= -32.2575 XXY= -22.9336 XXZ= -34.6968 XZZ= -3.0449 YZZ= -21.4318 YYZ= 24.7425 XYZ= -24.0836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2108.1391 YYYY= -1504.8177 ZZZZ= -938.9901 XXXY= -191.1883 XXXZ= 165.4383 YYYX= 8.1649 YYYZ= 82.8381 ZZZX= -32.3715 ZZZY= 55.6666 XXYY= -762.1129 XXZZ= -609.4326 YYZZ= -321.3768 XXYZ= 116.2093 YYXZ= -41.1359 ZZXY= -33.6440 N-N= 2.277511714582D+03 E-N=-7.337913577194D+03 KE= 1.190751463386D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55352 LenP2D= 114259. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.088485925 0.024210170 -0.019357572 2 6 -0.004464220 -0.000229042 -0.001223491 3 6 -0.001233974 -0.000097848 -0.000261233 4 6 -0.009803590 0.002276809 -0.005215332 5 6 -0.000150732 -0.001052276 0.003251343 6 6 -0.000384557 0.000309997 -0.001406128 7 6 -0.000260278 0.000943939 0.001172826 8 6 -0.001822746 -0.000666915 -0.001577734 9 6 0.001425894 0.000821992 0.002106439 10 6 -0.014586309 0.007639529 -0.004739121 11 6 0.003069175 -0.002029204 0.000535006 12 7 0.030954420 -0.029359329 0.019730496 13 7 0.033784586 0.001912540 -0.007947846 14 7 0.027162876 0.001578170 -0.000094004 15 8 0.001757486 0.000214577 0.000430874 16 8 0.002002593 0.000843751 0.001114889 17 8 0.002076084 0.001146948 0.002350139 18 8 0.002021421 0.001470769 -0.001548489 19 8 0.001280891 -0.000946497 -0.000570972 20 8 0.003484085 -0.008122704 0.003588786 21 8 0.000574154 0.001193557 0.002130703 22 8 0.001648671 0.000085377 -0.000411089 23 1 -0.000057856 0.000099832 -0.000027855 24 1 0.000103167 -0.000109605 0.000020965 25 1 -0.000445975 0.000128721 0.000056138 26 1 0.000838628 0.000149443 0.000145609 27 1 0.000339737 -0.000132250 0.000325719 28 1 -0.000466866 0.000398907 0.000000139 29 1 0.002977237 -0.001217222 0.001902653 30 1 -0.000116388 0.000036728 -0.000168082 31 1 0.006950356 -0.000694658 0.001587219 32 1 -0.000311318 -0.000224849 0.000524062 33 1 -0.000409991 0.000222759 0.000207292 34 1 0.000164275 0.000757210 -0.001035825 35 1 0.000321573 -0.000201746 -0.000731303 36 1 -0.000469949 -0.000112433 0.000021637 37 1 -0.000288876 -0.000078376 -0.000278481 38 1 -0.005912155 -0.002253365 0.003521264 39 1 0.001879132 0.003560697 -0.000778409 40 1 0.004855264 -0.002474103 0.002648767 ------------------------------------------------------------------- Cartesian Forces: Max 0.088485925 RMS 0.010702682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036840071 RMS 0.004135029 Search for a local minimum. Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00968 0.01165 0.01263 0.01284 Eigenvalues --- 0.01444 0.01453 0.01529 0.01552 0.01574 Eigenvalues --- 0.01652 0.01667 0.01835 0.02018 0.02161 Eigenvalues --- 0.02356 0.03036 0.03120 0.03220 0.03220 Eigenvalues --- 0.03707 0.04123 0.04363 0.04461 0.04713 Eigenvalues --- 0.04935 0.05003 0.05004 0.05133 0.05270 Eigenvalues --- 0.05420 0.05596 0.05802 0.05927 0.06034 Eigenvalues --- 0.06122 0.06156 0.06484 0.06627 0.06930 Eigenvalues --- 0.07064 0.07614 0.07745 0.08051 0.08628 Eigenvalues --- 0.09021 0.09934 0.10414 0.10925 0.11398 Eigenvalues --- 0.11433 0.12059 0.12438 0.13487 0.13734 Eigenvalues --- 0.13821 0.15077 0.15361 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16741 0.18055 0.21891 0.22055 Eigenvalues --- 0.22585 0.24933 0.25042 0.25981 0.26251 Eigenvalues --- 0.26505 0.27019 0.27552 0.29388 0.29397 Eigenvalues --- 0.29653 0.34541 0.34684 0.34732 0.34756 Eigenvalues --- 0.34782 0.34803 0.35015 0.35034 0.35259 Eigenvalues --- 0.35982 0.39009 0.39237 0.40215 0.41144 Eigenvalues --- 0.42759 0.43641 0.43909 0.44172 0.45315 Eigenvalues --- 0.46541 0.46604 0.46743 0.47688 0.47688 Eigenvalues --- 0.48995 0.52039 0.54902 0.55286 0.55840 Eigenvalues --- 0.56167 0.56259 0.56274 0.71692 RFO step: Lambda=-1.20222432D-02 EMin= 3.63977458D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02345255 RMS(Int)= 0.00052605 Iteration 2 RMS(Cart)= 0.00086276 RMS(Int)= 0.00011957 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00011957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60042 -0.03447 0.00000 -0.07202 -0.07176 2.52866 R2 2.59709 -0.02168 0.00000 -0.04539 -0.04511 2.55198 R3 2.42733 0.03684 0.00000 0.05054 0.05054 2.47787 R4 2.89576 0.00071 0.00000 0.00064 0.00066 2.89642 R5 2.65932 -0.00077 0.00000 -0.00140 -0.00144 2.65788 R6 2.65556 0.00016 0.00000 0.00026 0.00030 2.65585 R7 2.57862 -0.00245 0.00000 -0.00459 -0.00459 2.57403 R8 2.89201 0.00029 0.00000 0.00093 0.00093 2.89295 R9 2.67969 -0.00112 0.00000 -0.00255 -0.00255 2.67714 R10 2.05651 -0.00005 0.00000 -0.00013 -0.00013 2.05638 R11 2.06072 -0.00011 0.00000 -0.00030 -0.00030 2.06042 R12 2.90525 -0.00079 0.00000 -0.00428 -0.00421 2.90104 R13 2.89554 -0.00294 0.00000 -0.00109 -0.00133 2.89421 R14 2.91279 -0.00269 0.00000 -0.01027 -0.01026 2.90253 R15 2.71731 0.00302 0.00000 0.00823 0.00826 2.72557 R16 2.90029 -0.00038 0.00000 -0.00029 -0.00032 2.89997 R17 2.66886 -0.00127 0.00000 -0.00283 -0.00283 2.66604 R18 2.06031 0.00011 0.00000 0.00032 0.00032 2.06062 R19 2.91410 0.00089 0.00000 0.00193 0.00189 2.91599 R20 2.69320 -0.00001 0.00000 0.00025 0.00023 2.69343 R21 2.05996 -0.00056 0.00000 -0.00156 -0.00156 2.05840 R22 2.89944 -0.00044 0.00000 -0.00019 -0.00021 2.89922 R23 2.66249 -0.00070 0.00000 -0.00154 -0.00154 2.66095 R24 2.88169 -0.00061 0.00000 -0.00123 -0.00121 2.88048 R25 2.69982 -0.00130 0.00000 -0.00250 -0.00249 2.69733 R26 2.05619 -0.00031 0.00000 -0.00085 -0.00085 2.05534 R27 2.86807 -0.00121 0.00000 0.00134 0.00107 2.86914 R28 2.06112 0.00027 0.00000 0.00076 0.00076 2.06188 R29 2.73709 0.00680 0.00000 0.01530 0.01532 2.75240 R30 2.66564 -0.00792 0.00000 -0.01755 -0.01755 2.64809 R31 2.06192 -0.00129 0.00000 -0.00358 -0.00358 2.05833 R32 2.64912 -0.00017 0.00000 -0.00035 -0.00035 2.64876 R33 2.06427 -0.00010 0.00000 -0.00029 -0.00029 2.06398 R34 1.90002 0.00297 0.00000 0.00620 0.00620 1.90622 R35 1.90226 0.00246 0.00000 0.00516 0.00516 1.90742 R36 1.88973 0.00489 0.00000 0.01001 0.01001 1.89973 R37 1.88973 0.00395 0.00000 0.00807 0.00807 1.89780 R38 1.81579 0.00036 0.00000 0.00064 0.00064 1.81643 R39 1.80717 0.00061 0.00000 0.00107 0.00107 1.80824 R40 1.81919 0.00047 0.00000 0.00085 0.00085 1.82004 R41 1.80730 0.00119 0.00000 0.00207 0.00207 1.80937 R42 1.81093 0.00062 0.00000 0.00109 0.00109 1.81202 R43 1.80809 0.00025 0.00000 0.00044 0.00044 1.80853 A1 2.02596 0.01759 0.00000 0.06014 0.06064 2.08660 A2 2.18333 -0.02440 0.00000 -0.09014 -0.09040 2.09293 A3 2.07179 0.00674 0.00000 0.02918 0.02888 2.10067 A4 1.90340 0.00011 0.00000 -0.00363 -0.00361 1.89979 A5 1.94405 -0.00041 0.00000 -0.00025 -0.00028 1.94378 A6 1.90364 -0.00148 0.00000 -0.01018 -0.01016 1.89348 A7 1.92788 0.00020 0.00000 0.00315 0.00315 1.93104 A8 1.89841 0.00092 0.00000 0.00649 0.00645 1.90485 A9 1.88575 0.00068 0.00000 0.00448 0.00446 1.89021 A10 1.92444 -0.00087 0.00000 -0.00382 -0.00382 1.92062 A11 1.94087 0.00047 0.00000 0.00321 0.00322 1.94409 A12 1.89045 -0.00008 0.00000 -0.00173 -0.00174 1.88871 A13 1.94798 0.00032 0.00000 0.00231 0.00231 1.95029 A14 1.85937 0.00026 0.00000 -0.00015 -0.00016 1.85921 A15 1.89782 -0.00011 0.00000 -0.00004 -0.00004 1.89778 A16 1.86784 0.00024 0.00000 0.00709 0.00698 1.87481 A17 1.86207 0.00101 0.00000 0.00984 0.00975 1.87182 A18 1.92081 0.00026 0.00000 -0.00062 -0.00052 1.92029 A19 1.94077 0.00098 0.00000 0.00654 0.00653 1.94730 A20 1.89697 -0.00109 0.00000 0.00109 0.00094 1.89791 A21 1.97247 -0.00129 0.00000 -0.02234 -0.02230 1.95017 A22 1.89616 -0.00065 0.00000 -0.01056 -0.01049 1.88567 A23 1.89295 -0.00148 0.00000 -0.01119 -0.01116 1.88179 A24 1.88797 0.00072 0.00000 0.00668 0.00667 1.89464 A25 1.95397 0.00180 0.00000 0.01053 0.01041 1.96438 A26 1.90110 -0.00044 0.00000 0.00069 0.00067 1.90177 A27 1.93026 0.00001 0.00000 0.00349 0.00348 1.93374 A28 1.93412 -0.00015 0.00000 -0.00207 -0.00213 1.93199 A29 1.93205 -0.00038 0.00000 0.00006 0.00006 1.93211 A30 1.90997 -0.00042 0.00000 -0.00564 -0.00561 1.90436 A31 1.88874 0.00044 0.00000 0.00260 0.00265 1.89139 A32 1.94271 0.00035 0.00000 0.00229 0.00229 1.94499 A33 1.85477 0.00018 0.00000 0.00308 0.00305 1.85782 A34 1.95770 0.00036 0.00000 0.00275 0.00276 1.96047 A35 1.94244 -0.00011 0.00000 -0.00054 -0.00052 1.94192 A36 1.89606 0.00022 0.00000 0.00340 0.00339 1.89945 A37 1.83379 -0.00040 0.00000 0.00129 0.00126 1.83505 A38 1.93612 -0.00010 0.00000 -0.00275 -0.00276 1.93336 A39 1.89679 -0.00000 0.00000 -0.00457 -0.00457 1.89222 A40 1.91798 -0.00037 0.00000 -0.00361 -0.00361 1.91437 A41 1.88708 0.00056 0.00000 0.00568 0.00567 1.89275 A42 1.93328 0.00055 0.00000 0.00312 0.00309 1.93637 A43 1.93911 -0.00103 0.00000 -0.00524 -0.00526 1.93385 A44 1.92863 0.00018 0.00000 -0.00219 -0.00217 1.92647 A45 1.85669 0.00013 0.00000 0.00261 0.00261 1.85929 A46 1.90443 0.00060 0.00000 -0.00568 -0.00561 1.89881 A47 1.96904 -0.00334 0.00000 -0.00277 -0.00297 1.96607 A48 1.88061 0.00049 0.00000 0.00379 0.00378 1.88439 A49 1.97658 0.00184 0.00000 -0.00101 -0.00086 1.97572 A50 1.88056 -0.00039 0.00000 0.00143 0.00142 1.88198 A51 1.84741 0.00086 0.00000 0.00515 0.00509 1.85249 A52 1.90825 -0.00108 0.00000 0.00023 -0.00006 1.90819 A53 1.87117 0.00191 0.00000 0.00708 0.00690 1.87807 A54 1.93165 0.00077 0.00000 0.01184 0.01191 1.94356 A55 1.91767 -0.00122 0.00000 -0.01796 -0.01774 1.89993 A56 1.92571 -0.00152 0.00000 -0.02014 -0.02007 1.90563 A57 1.90864 0.00121 0.00000 0.01953 0.01917 1.92781 A58 1.86891 -0.00105 0.00000 -0.00803 -0.00802 1.86089 A59 1.95721 0.00150 0.00000 0.01076 0.01063 1.96784 A60 1.87532 0.00027 0.00000 0.00183 0.00185 1.87717 A61 1.92320 -0.00133 0.00000 -0.01303 -0.01297 1.91023 A62 1.90075 0.00064 0.00000 0.00486 0.00487 1.90562 A63 1.93609 -0.00003 0.00000 0.00354 0.00351 1.93959 A64 2.19507 -0.00550 0.00000 -0.02198 -0.02212 2.17295 A65 1.98673 0.00413 0.00000 0.02753 0.02721 2.01393 A66 1.99772 0.00142 0.00000 0.01368 0.01343 2.01116 A67 2.13606 -0.00640 0.00000 -0.02255 -0.02266 2.11339 A68 1.97371 0.00868 0.00000 0.05612 0.05593 2.02963 A69 2.02427 -0.00198 0.00000 -0.01029 -0.01060 2.01367 A70 2.09440 0.00367 0.00000 0.02131 0.02127 2.11567 A71 2.09440 0.00250 0.00000 0.01452 0.01448 2.10887 A72 2.09440 -0.00616 0.00000 -0.03583 -0.03587 2.05852 A73 1.96186 -0.00011 0.00000 0.00170 0.00167 1.96353 A74 1.97353 0.00047 0.00000 0.00184 0.00181 1.97534 A75 1.89613 0.00034 0.00000 0.00197 0.00197 1.89810 A76 1.90445 0.00032 0.00000 0.00185 0.00185 1.90629 A77 1.85534 0.00027 0.00000 0.00155 0.00155 1.85689 A78 1.90593 0.00084 0.00000 0.00488 0.00488 1.91081 A79 1.88716 0.00098 0.00000 0.00568 0.00568 1.89284 A80 1.91037 0.00051 0.00000 0.00295 0.00295 1.91332 D1 -0.31656 -0.00036 0.00000 0.02766 0.02792 -0.28864 D2 -2.95505 -0.00122 0.00000 -0.02148 -0.02129 -2.97633 D3 2.89596 0.00026 0.00000 0.03970 0.03968 2.93564 D4 0.25748 -0.00060 0.00000 -0.00944 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-0.00588 -0.00588 0.61722 D42 2.69230 0.00003 0.00000 -0.00475 -0.00475 2.68755 D43 1.06003 0.00059 0.00000 0.00892 0.00899 1.06901 D44 -3.09545 0.00149 0.00000 0.00858 0.00872 -3.08673 D45 -1.00119 0.00107 0.00000 0.01021 0.01031 -0.99088 D46 -1.01890 -0.00120 0.00000 -0.00744 -0.00751 -1.02641 D47 1.10881 -0.00030 0.00000 -0.00778 -0.00777 1.10104 D48 -3.08012 -0.00072 0.00000 -0.00615 -0.00619 -3.08631 D49 3.11837 -0.00042 0.00000 0.01396 0.01387 3.13224 D50 -1.03711 0.00048 0.00000 0.01362 0.01361 -1.02350 D51 1.05715 0.00006 0.00000 0.01525 0.01519 1.07234 D52 -1.08592 -0.00081 0.00000 -0.00829 -0.00831 -1.09424 D53 2.98414 -0.00121 0.00000 -0.00042 -0.00064 2.98350 D54 0.95130 -0.00068 0.00000 -0.00754 -0.00756 0.94374 D55 0.94140 0.00107 0.00000 0.01110 0.01112 0.95252 D56 -1.27172 0.00066 0.00000 0.01897 0.01880 -1.25292 D57 2.97862 0.00119 0.00000 0.01185 0.01188 2.99050 D58 3.12340 -0.00067 0.00000 -0.01207 -0.01210 3.11130 D59 0.91028 -0.00107 0.00000 -0.00420 -0.00443 0.90585 D60 -1.12256 -0.00054 0.00000 -0.01132 -0.01135 -1.13391 D61 1.07348 0.00076 0.00000 0.01069 0.01072 1.08420 D62 -3.07668 0.00113 0.00000 0.01103 0.01108 -3.06559 D63 -0.94934 0.00067 0.00000 0.01033 0.01035 -0.93898 D64 -0.95738 -0.00064 0.00000 -0.00696 -0.00698 -0.96436 D65 1.17564 -0.00026 0.00000 -0.00662 -0.00662 1.16902 D66 -2.98020 -0.00073 0.00000 -0.00732 -0.00735 -2.98755 D67 -3.09640 0.00099 0.00000 0.00304 0.00312 -3.09328 D68 -0.96337 0.00136 0.00000 0.00338 0.00348 -0.95989 D69 1.16397 0.00090 0.00000 0.00268 0.00275 1.16672 D70 -2.79039 0.00241 0.00000 0.01794 0.01763 -2.77276 D71 0.95064 -0.00113 0.00000 -0.04327 -0.04314 0.90750 D72 -0.75014 0.00222 0.00000 0.02677 0.02630 -0.72383 D73 2.99090 -0.00133 0.00000 -0.03444 -0.03447 2.95642 D74 1.41312 0.00179 0.00000 0.02051 0.02011 1.43323 D75 -1.12904 -0.00175 0.00000 -0.04070 -0.04066 -1.16970 D76 -1.09791 -0.00029 0.00000 -0.00434 -0.00435 -1.10226 D77 0.99785 -0.00009 0.00000 -0.00239 -0.00239 0.99546 D78 3.03642 -0.00034 0.00000 -0.00199 -0.00200 3.03442 D79 3.09521 0.00086 0.00000 0.00999 0.01002 3.10522 D80 -1.09222 0.00106 0.00000 0.01194 0.01198 -1.08024 D81 0.94635 0.00081 0.00000 0.01234 0.01236 0.95872 D82 0.95498 -0.00004 0.00000 -0.00192 -0.00192 0.95306 D83 3.05074 0.00016 0.00000 0.00003 0.00005 3.05078 D84 -1.19388 -0.00009 0.00000 0.00043 0.00043 -1.19345 D85 2.70600 0.00029 0.00000 0.00831 0.00830 2.71431 D86 -1.48523 -0.00038 0.00000 -0.00566 -0.00568 -1.49091 D87 0.63833 0.00030 0.00000 0.00495 0.00497 0.64331 D88 -3.09329 0.00009 0.00000 0.00967 0.00967 -3.08363 D89 1.07716 0.00028 0.00000 0.00797 0.00795 1.08511 D90 -0.96945 0.00056 0.00000 0.01401 0.01400 -0.95545 D91 1.06848 0.00037 0.00000 0.00919 0.00920 1.07768 D92 -1.04425 0.00056 0.00000 0.00749 0.00748 -1.03677 D93 -3.09086 0.00084 0.00000 0.01353 0.01354 -3.07732 D94 -0.96347 -0.00031 0.00000 0.00261 0.00260 -0.96086 D95 -3.07620 -0.00012 0.00000 0.00091 0.00088 -3.07531 D96 1.16038 0.00016 0.00000 0.00695 0.00694 1.16732 D97 -1.05311 -0.00017 0.00000 -0.00377 -0.00373 -1.05684 D98 1.06958 -0.00031 0.00000 -0.00460 -0.00461 1.06497 D99 -3.12545 0.00043 0.00000 0.00113 0.00115 -3.12429 D100 3.07304 0.00037 0.00000 -0.00691 -0.00689 3.06615 D101 -1.09099 -0.00077 0.00000 -0.01197 -0.01199 -1.10298 D102 0.93704 0.00002 0.00000 -0.00378 -0.00377 0.93327 D103 -1.08743 0.00049 0.00000 -0.00309 -0.00305 -1.09048 D104 1.03173 -0.00064 0.00000 -0.00814 -0.00815 1.02358 D105 3.05976 0.00014 0.00000 0.00004 0.00006 3.05982 D106 0.98579 0.00016 0.00000 -0.00786 -0.00784 0.97796 D107 3.10496 -0.00097 0.00000 -0.01291 -0.01294 3.09202 D108 -1.15020 -0.00019 0.00000 -0.00473 -0.00472 -1.15492 D109 0.63480 0.00011 0.00000 -0.00077 -0.00077 0.63404 D110 -1.52475 -0.00043 0.00000 -0.00473 -0.00475 -1.52950 D111 2.75075 0.00011 0.00000 -0.00212 -0.00211 2.74864 D112 1.13591 0.00024 0.00000 -0.00177 -0.00174 1.13417 D113 -2.93846 -0.00232 0.00000 -0.01070 -0.01069 -2.94915 D114 -0.90135 -0.00045 0.00000 -0.00402 -0.00401 -0.90535 D115 -0.95180 0.00043 0.00000 -0.00317 -0.00313 -0.95493 D116 1.25702 -0.00212 0.00000 -0.01209 -0.01208 1.24494 D117 -2.98905 -0.00025 0.00000 -0.00542 -0.00539 -2.99445 D118 -3.00854 0.00080 0.00000 -0.00174 -0.00171 -3.01025 D119 -0.79971 -0.00175 0.00000 -0.01066 -0.01067 -0.81038 D120 1.23740 0.00012 0.00000 -0.00399 -0.00398 1.23342 D121 -1.05651 0.00032 0.00000 0.00847 0.00847 -1.04804 D122 1.04952 -0.00040 0.00000 0.00447 0.00444 1.05396 D123 -3.13377 -0.00068 0.00000 0.00046 0.00045 -3.13332 D124 -0.78848 0.00106 0.00000 0.00407 0.00427 -0.78421 D125 -2.86661 0.00202 0.00000 0.02132 0.02153 -2.84507 D126 1.33625 -0.00105 0.00000 -0.01328 -0.01319 1.32306 D127 -2.96267 0.00147 0.00000 0.01484 0.01493 -2.94774 D128 1.24240 0.00242 0.00000 0.03209 0.03218 1.27458 D129 -0.83793 -0.00064 0.00000 -0.00251 -0.00254 -0.84047 D130 1.26400 0.00039 0.00000 0.01038 0.01042 1.27442 D131 -0.81412 0.00134 0.00000 0.02763 0.02768 -0.78645 D132 -2.89445 -0.00172 0.00000 -0.00697 -0.00704 -2.90149 D133 0.50583 -0.00159 0.00000 -0.02250 -0.02220 0.48363 D134 -3.14159 -0.00008 0.00000 0.03024 0.03037 -3.11122 D135 2.55491 -0.00062 0.00000 -0.02424 -0.02413 2.53077 D136 -1.09252 0.00090 0.00000 0.02850 0.02844 -1.06408 D137 -1.62248 -0.00087 0.00000 -0.02442 -0.02411 -1.64659 D138 1.01328 0.00064 0.00000 0.02831 0.02846 1.04174 D139 -2.60887 -0.00109 0.00000 -0.00773 -0.00801 -2.61689 D140 1.60227 -0.00023 0.00000 -0.00223 -0.00216 1.60011 D141 -0.51380 0.00164 0.00000 0.02157 0.02179 -0.49201 D142 -0.99892 -0.00083 0.00000 -0.00685 -0.00691 -1.00583 D143 -3.07892 0.00042 0.00000 0.00503 0.00507 -3.07386 D144 1.09800 0.00051 0.00000 0.00525 0.00527 1.10327 Item Value Threshold Converged? Maximum Force 0.036840 0.000450 NO RMS Force 0.004135 0.000300 NO Maximum Displacement 0.150516 0.001800 NO RMS Displacement 0.023875 0.001200 NO Predicted change in Energy=-6.382706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.134185 0.118180 0.679856 2 6 0 -0.733125 -1.282479 -1.175095 3 6 0 -3.300901 0.939253 -0.341007 4 6 0 0.767130 -0.431883 0.580147 5 6 0 -0.343982 -0.709131 1.602542 6 6 0 -1.691842 -0.627776 0.873403 7 6 0 -1.929486 0.794341 0.323689 8 6 0 -0.795717 1.029540 -0.682804 9 6 0 0.547341 0.982979 0.036546 10 6 0 1.702816 1.465412 -0.822128 11 6 0 0.640731 -1.488399 -0.527531 12 7 0 2.960906 1.143117 -0.162771 13 7 0 2.056176 -0.485570 1.224918 14 7 0 4.344374 -0.232629 1.042768 15 8 0 -1.730279 -1.543494 -0.218141 16 8 0 -0.867513 0.018976 -1.688275 17 8 0 -0.861408 -2.163947 -2.205590 18 8 0 -0.107656 -1.982376 2.162337 19 8 0 -1.818601 1.751633 1.350372 20 8 0 1.594384 2.857947 -0.935089 21 8 0 1.696572 -1.339368 -1.437287 22 8 0 -4.314661 1.004027 0.646453 23 1 0 -3.483120 0.137483 -1.053832 24 1 0 -3.323547 1.891470 -0.871647 25 1 0 -0.309442 0.063990 2.370748 26 1 0 -2.485435 -0.928451 1.556253 27 1 0 -0.919602 1.982407 -1.192365 28 1 0 0.495126 1.665620 0.886118 29 1 0 1.685801 1.001111 -1.807290 30 1 0 0.646722 -2.483309 -0.076930 31 1 0 5.152931 0.260883 0.706167 32 1 0 -0.516100 -2.027330 3.026496 33 1 0 -2.692394 1.825475 1.748669 34 1 0 1.958141 3.139482 -1.774839 35 1 0 1.570456 -1.964213 -2.153608 36 1 0 -4.615358 0.120161 0.856875 37 1 0 -1.649688 -1.939624 -2.707810 38 1 0 2.235887 -1.319947 1.763741 39 1 0 3.790990 1.450358 -0.646607 40 1 0 4.489973 -0.995917 1.678970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.512070 0.000000 3 C 6.567088 3.496465 0.000000 4 C 2.432172 2.460723 4.390605 0.000000 5 C 3.692349 2.862767 3.903578 1.535164 0.000000 6 C 4.887172 2.354595 2.553319 2.484133 1.534598 7 C 5.121017 2.826803 1.530882 2.973404 2.531742 8 C 4.258115 2.364678 2.530005 2.484611 2.906862 9 C 2.802407 2.870535 3.866966 1.531550 2.471849 10 C 2.473825 3.689079 5.054256 2.538034 3.846693 11 C 3.202529 1.532718 4.633006 1.535953 2.472677 12 N 1.338111 4.533672 6.267659 2.800929 4.179646 13 N 1.350448 3.765014 5.760253 1.442308 2.439947 14 N 1.311233 5.639336 7.857377 3.612534 4.745639 15 O 5.218292 1.406488 2.940404 2.847805 2.435748 16 O 4.650964 1.405418 2.929747 2.832149 3.410821 17 O 5.431267 1.362116 4.365506 3.662309 4.109268 18 O 4.137586 3.466918 4.999946 2.381723 1.410806 19 O 5.258122 4.094152 2.391221 3.470877 2.879835 20 O 3.533462 4.755842 5.291327 3.715276 4.787576 21 O 2.945076 2.444465 5.600775 2.399465 3.715053 22 O 7.501410 4.623154 1.416680 5.281177 4.428918 23 H 6.840670 3.097333 1.088190 4.588975 4.198484 24 H 6.874155 4.108080 1.090325 4.923343 4.665034 25 H 3.836745 3.816476 4.131407 2.147358 1.090435 26 H 5.783047 3.264382 2.784402 3.431988 2.153152 27 H 4.838774 3.270253 2.735611 3.437391 3.922655 28 H 3.066227 3.801117 4.055030 2.137083 2.618551 29 H 3.010528 3.386098 5.198174 2.932113 4.321100 30 H 3.678035 2.133527 5.231386 2.157451 2.636253 31 H 2.023955 6.369205 8.545410 4.441966 5.653359 32 H 4.840921 4.272619 5.281648 3.190102 1.948055 33 H 6.164920 4.695371 2.349982 4.292949 3.458413 34 H 4.066556 5.211176 5.878300 4.440622 5.614116 35 H 3.848393 2.593981 5.953634 3.235241 4.398747 36 H 7.751564 4.600873 1.957965 5.417795 4.414566 37 H 6.212590 1.902929 4.076296 4.350281 4.668845 38 H 2.012450 4.177702 6.339556 2.084898 2.656088 39 H 1.991379 5.311809 7.116849 3.767159 5.178808 40 H 2.019308 5.958907 8.277857 3.922386 4.843058 6 7 8 9 10 6 C 0.000000 7 C 1.543074 0.000000 8 C 2.443669 1.534203 0.000000 9 C 2.882500 2.500542 1.524283 0.000000 10 C 4.333586 3.867409 2.540091 1.518283 0.000000 11 C 2.853802 3.541397 2.903017 2.536654 3.152747 12 N 5.085055 4.926888 3.794147 2.427069 1.456509 13 N 3.767151 4.282043 3.750768 2.417736 2.849841 14 N 6.051507 6.397896 5.566975 4.111891 3.652262 15 O 1.425301 2.408056 2.776656 3.411083 4.604830 16 O 2.767671 2.403535 1.427363 2.430251 3.073918 17 O 3.539723 4.036026 3.538580 4.112772 4.654187 18 O 2.450702 3.796031 4.199987 3.706932 4.906331 19 O 2.430052 1.408113 2.387785 2.813298 4.147536 20 O 5.120566 4.273249 3.019819 2.357091 1.401310 21 O 4.162571 4.560926 3.520294 2.980975 2.871455 22 O 3.097332 2.416031 3.761721 4.900153 6.211251 23 H 2.740170 2.177798 2.855794 4.260095 5.358266 24 H 3.471924 2.139141 2.677407 4.078473 5.044630 25 H 2.152118 2.710795 3.239279 2.650871 4.025869 26 H 1.089256 2.190047 3.420856 3.893688 5.378543 27 H 3.417134 2.174807 1.087637 2.158935 2.698412 28 H 3.169015 2.637081 2.128941 1.091099 2.101596 29 H 4.609540 4.201682 2.724557 2.167061 1.089224 30 H 3.132893 4.188118 3.845494 3.469569 4.154883 31 H 6.904246 7.112770 6.156825 4.709700 3.961045 32 H 2.824347 4.155076 4.814722 4.374091 5.651084 33 H 2.790275 1.917246 3.184801 3.759926 5.104557 34 H 5.876036 5.001715 3.637050 3.149917 1.943028 35 H 4.646660 5.098649 4.089572 3.811756 3.681397 36 H 3.017719 2.820055 4.217492 5.298194 6.674434 37 H 3.814158 4.091801 3.694028 4.571655 5.137056 38 H 4.086424 4.888179 4.549318 3.337343 3.837853 39 H 6.057270 5.839151 4.606113 3.347596 2.095592 40 H 6.244943 6.800829 6.133431 4.707222 4.481282 11 12 13 14 15 11 C 0.000000 12 N 3.527199 0.000000 13 N 2.465812 2.323109 0.000000 14 N 4.214234 2.293466 2.309331 0.000000 15 O 2.391746 5.406308 4.187943 6.341110 0.000000 16 O 2.427819 4.271726 4.158030 5.889454 2.312352 17 O 2.351312 5.451592 4.805999 6.432883 2.256070 18 O 2.835399 4.958922 2.793090 4.912802 2.914138 19 O 4.480250 5.050107 4.476015 6.481834 3.650465 20 O 4.468365 2.324758 4.007242 4.585414 5.562381 21 O 1.401665 3.063603 2.818797 3.792941 3.642979 22 O 5.669774 7.321753 6.568188 8.755871 3.730471 23 H 4.463926 6.582611 6.022018 8.111867 2.568368 24 H 5.220864 6.368428 6.243983 8.183752 3.842466 25 H 3.422391 4.275325 2.685347 4.848661 3.362310 26 H 3.798501 6.075283 4.575168 6.884340 2.024107 27 H 3.863047 4.101562 4.559542 6.132833 3.746770 28 H 3.459399 2.730064 2.679419 4.294718 4.058353 29 H 2.987912 2.085786 3.397306 4.088149 4.546429 30 H 1.092210 4.302764 2.769897 4.471232 2.559947 31 H 4.994191 2.517611 3.227411 1.005295 7.175563 32 H 3.776217 5.684428 3.498473 5.548003 3.497999 33 H 5.222314 6.006581 5.306992 7.365473 4.017954 34 H 4.970778 2.754955 4.706290 5.000416 6.161008 35 H 1.932593 3.943638 3.719778 4.572726 3.849402 36 H 5.668378 7.712710 6.709079 8.968602 3.499583 37 H 3.194251 6.102302 5.595895 7.273888 2.522274 38 H 2.796931 3.209951 1.009362 2.479472 4.439403 39 H 4.309826 1.008729 3.203123 2.447992 6.295327 40 H 4.464063 3.210222 2.527842 1.004271 6.526133 16 17 18 19 20 16 O 0.000000 17 O 2.243391 0.000000 18 O 4.405679 4.436202 0.000000 19 O 3.624920 5.375207 4.186818 0.000000 20 O 3.832490 5.732757 5.993306 4.253907 0.000000 21 O 2.912494 2.795260 4.077498 5.448097 4.228487 22 O 4.278331 5.485906 5.377304 2.699025 6.391800 23 H 2.694061 3.673759 5.121650 3.340105 5.761603 24 H 3.194561 4.928279 5.878239 2.687338 5.012399 25 H 4.097455 5.119690 2.066825 2.483318 4.728563 26 H 3.747299 4.279646 2.670567 2.769460 6.098239 27 H 2.025759 4.268754 5.256690 2.706837 2.674488 28 H 3.346001 5.105333 3.911516 2.361410 2.438608 29 H 2.738278 4.082218 5.279737 4.776499 2.053517 30 H 3.339277 2.628239 2.415437 5.103895 5.492132 31 H 6.483642 7.108473 5.901391 7.158183 4.701247 32 H 5.151692 5.245248 0.956880 4.334335 6.634322 33 H 4.290246 5.907974 4.620792 0.963124 5.161881 34 H 4.210626 6.021774 6.782500 5.094787 0.957477 35 H 3.176990 2.440606 4.630742 6.129526 4.973790 36 H 4.531487 5.356116 5.142399 3.275224 7.019081 37 H 2.342512 0.961214 5.108622 5.488419 6.056668 38 H 4.831171 5.105012 2.467769 5.103366 5.014979 39 H 4.983530 6.094130 5.905359 5.962063 2.624806 40 H 6.408666 6.715012 4.727044 6.888767 5.483613 21 22 23 24 25 21 O 0.000000 22 O 6.780000 0.000000 23 H 5.399753 2.081665 0.000000 24 H 5.996653 2.018537 1.770628 0.000000 25 H 4.527099 4.460790 4.669623 4.789325 0.000000 26 H 5.159391 2.812166 2.990674 3.814326 2.526517 27 H 4.235391 3.983078 3.161418 2.426949 4.092480 28 H 3.983922 4.860987 4.682419 4.209870 2.327375 29 H 2.369570 6.482778 5.294459 5.173174 4.723896 30 H 2.064305 6.107383 4.987834 5.960982 3.659796 31 H 4.370540 9.496901 8.814432 8.774907 5.713765 32 H 5.029370 5.411359 5.489873 6.199538 2.201439 33 H 6.279296 2.126360 3.365795 2.696065 3.027916 34 H 4.499163 7.054848 6.256131 5.501774 5.637950 35 H 0.958881 7.161383 5.582586 6.360894 5.302586 36 H 6.872689 0.957034 2.221050 2.791791 4.564634 37 H 3.629324 5.197907 3.226684 4.566243 5.621607 38 H 3.246200 7.039806 6.539867 6.940156 2.960141 39 H 3.576917 8.220268 7.402847 7.131750 5.276361 40 H 4.199061 9.087764 8.504294 8.711702 4.963501 26 27 28 29 30 26 H 0.000000 27 H 4.298817 0.000000 28 H 4.007746 2.534147 0.000000 29 H 5.695247 2.851174 3.018895 0.000000 30 H 3.859440 4.862117 4.261931 4.026787 0.000000 31 H 7.777005 6.591185 4.868349 4.345848 5.333830 32 H 2.692106 5.834346 4.386533 6.114353 3.345344 33 H 2.768387 3.437601 3.306029 5.700264 5.748750 34 H 6.884013 3.155868 3.375408 2.155888 6.018181 35 H 5.593400 4.764471 4.855096 2.987706 2.331381 36 H 2.474932 4.618004 5.339133 6.897713 5.944707 37 H 4.461297 4.267542 5.523977 4.536997 3.534207 38 H 4.742067 5.440699 3.565681 4.294435 2.695723 39 H 7.064335 4.771855 3.641195 2.445573 5.068006 40 H 6.976814 6.810175 4.865306 4.899542 4.479520 31 32 33 34 35 31 H 0.000000 32 H 6.538941 0.000000 33 H 8.067458 4.605780 0.000000 34 H 4.964717 7.474667 5.980735 0.000000 35 H 5.095438 5.584907 6.910962 5.132394 0.000000 36 H 9.770465 5.111056 2.720512 7.697604 7.188318 37 H 7.922947 5.845937 5.926500 6.299538 3.267579 38 H 3.482332 3.109400 5.846525 5.699580 4.025357 39 H 2.258259 6.643570 6.921872 2.735944 4.342938 40 H 1.722035 5.285869 7.716962 5.953193 4.914248 36 37 38 39 40 36 H 0.000000 37 H 5.073942 0.000000 38 H 7.059453 5.956211 0.000000 39 H 8.642717 6.733610 3.987820 0.000000 40 H 9.210240 7.604595 2.278835 3.446904 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113848 0.151344 -0.641133 2 6 0 0.756876 -1.265956 1.193953 3 6 0 3.339001 0.918376 0.307051 4 6 0 -0.751692 -0.421947 -0.557340 5 6 0 0.346457 -0.723519 -1.586830 6 6 0 1.702154 -0.647001 -0.871832 7 6 0 1.959732 0.779364 -0.342480 8 6 0 0.838340 1.038927 0.671861 9 6 0 -0.512102 0.997273 -0.033836 10 6 0 -1.654110 1.502407 0.829786 11 6 0 -0.625292 -1.465727 0.562347 12 7 0 -2.921832 1.184926 0.186743 13 7 0 -2.047472 -0.470351 -1.188898 14 7 0 -4.331064 -0.191422 -0.987870 15 8 0 1.741887 -1.549293 0.230790 16 8 0 0.909613 0.040376 1.689299 17 8 0 0.886198 -2.135699 2.234232 18 8 0 0.091624 -2.001172 -2.128158 19 8 0 1.848619 1.724789 -1.380076 20 8 0 -1.530310 2.895051 0.924062 21 8 0 -1.670593 -1.294343 1.480300 22 8 0 4.343657 0.960229 -0.690896 23 1 0 3.519962 0.123772 1.028172 24 1 0 3.376599 1.876894 0.825355 25 1 0 0.312325 0.040213 -2.364388 26 1 0 2.485900 -0.964441 -1.558456 27 1 0 0.976967 1.996780 1.168102 28 1 0 -0.461212 1.668615 -0.892443 29 1 0 -1.632212 1.050360 1.820534 30 1 0 -0.645892 -2.466100 0.124451 31 1 0 -5.131186 0.314637 -0.649747 32 1 0 0.491107 -2.061206 -2.995584 33 1 0 2.719182 1.784558 -1.787697 34 1 0 -1.882924 3.190865 1.763657 35 1 0 -1.543883 -1.911420 2.203220 36 1 0 4.633204 0.070720 -0.893010 37 1 0 1.681615 -1.913277 2.725935 38 1 0 -2.240991 -1.309518 -1.715358 39 1 0 -3.743947 1.506811 0.674647 40 1 0 -4.490700 -0.961085 -1.612926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4795791 0.2601823 0.2421310 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2281.1666003741 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2281.1267159225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55363 LenP2D= 114322. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.56D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 -0.005866 0.002160 -0.000880 Ang= -0.72 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17978112. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2436. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1417 51. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2436. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2437 2151. Error on total polarization charges = 0.00747 SCF Done: E(RwB97XD) = -1196.07284734 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55363 LenP2D= 114322. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025933574 0.008184491 -0.000424832 2 6 -0.000744182 -0.000846480 -0.000859298 3 6 -0.000481345 0.000185366 0.000559181 4 6 -0.005609719 0.002526590 -0.000823121 5 6 0.000965869 -0.000499499 0.000826116 6 6 -0.000453577 -0.000190280 -0.000556016 7 6 0.000227905 0.000265144 0.000376737 8 6 -0.000590595 -0.000900258 -0.001088992 9 6 0.002125722 -0.000068462 0.001367272 10 6 -0.005159072 0.007893959 -0.002099586 11 6 0.001317949 -0.000303044 0.000174580 12 7 0.007545147 -0.010441438 0.000262621 13 7 0.017712895 -0.001821646 -0.005185848 14 7 0.011354205 -0.004890590 0.003998164 15 8 0.000753557 0.000499373 0.000094797 16 8 0.000465821 0.000161088 0.000446310 17 8 -0.000411258 0.000983063 0.000551095 18 8 0.000310356 0.000884716 -0.000021859 19 8 0.000005104 -0.000341117 -0.000232579 20 8 0.000356211 -0.002592683 -0.000164489 21 8 -0.000595728 -0.000624676 0.000369794 22 8 0.000459400 -0.000159278 -0.000023597 23 1 0.000160409 -0.000169924 0.000019666 24 1 0.000066971 -0.000047364 -0.000164898 25 1 -0.000270000 -0.000131383 -0.000120485 26 1 -0.000226590 0.000024995 -0.000200188 27 1 -0.000222271 0.000072491 0.000017273 28 1 0.000010180 0.000056018 -0.000398607 29 1 0.000593507 -0.000554006 0.000672181 30 1 -0.000065427 0.000151598 -0.000327222 31 1 -0.000699500 -0.000965131 0.001245326 32 1 -0.000151099 -0.000289240 0.000039299 33 1 -0.000082509 0.000134121 -0.000049952 34 1 -0.000517266 0.000480951 -0.000061069 35 1 0.000101733 0.000065381 -0.000007348 36 1 -0.000231739 0.000072886 -0.000124880 37 1 -0.000151259 -0.000310274 -0.000274664 38 1 -0.001555932 0.000823754 0.001347978 39 1 -0.001573617 0.001936544 0.000873504 40 1 0.001193322 0.000744246 -0.000032363 ------------------------------------------------------------------- Cartesian Forces: Max 0.025933574 RMS 0.003648665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013744860 RMS 0.001303210 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.23D-03 DEPred=-6.38D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 5.0454D-01 7.3662D-01 Trust test= 1.13D+00 RLast= 2.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00962 0.01180 0.01272 0.01301 Eigenvalues --- 0.01448 0.01453 0.01529 0.01550 0.01573 Eigenvalues --- 0.01595 0.01667 0.01818 0.01896 0.02161 Eigenvalues --- 0.02343 0.03034 0.03116 0.03217 0.03220 Eigenvalues --- 0.03712 0.04138 0.04368 0.04468 0.04721 Eigenvalues --- 0.04946 0.05011 0.05014 0.05147 0.05291 Eigenvalues --- 0.05451 0.05584 0.05802 0.05938 0.06057 Eigenvalues --- 0.06086 0.06209 0.06472 0.06608 0.06906 Eigenvalues --- 0.07056 0.07613 0.07819 0.08078 0.08606 Eigenvalues --- 0.09014 0.09904 0.10432 0.10947 0.11323 Eigenvalues --- 0.11412 0.11930 0.12380 0.13578 0.13808 Eigenvalues --- 0.13863 0.14935 0.15313 0.15847 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.16713 0.18027 0.22041 0.22083 Eigenvalues --- 0.22228 0.24960 0.25981 0.26167 0.26451 Eigenvalues --- 0.26902 0.27539 0.27614 0.29387 0.29445 Eigenvalues --- 0.29555 0.34539 0.34665 0.34735 0.34757 Eigenvalues --- 0.34782 0.34804 0.35015 0.35035 0.35303 Eigenvalues --- 0.35885 0.37436 0.39000 0.40214 0.41114 Eigenvalues --- 0.41814 0.42765 0.43648 0.44067 0.44179 Eigenvalues --- 0.45326 0.46551 0.46801 0.47687 0.47806 Eigenvalues --- 0.51587 0.52042 0.54902 0.55285 0.55842 Eigenvalues --- 0.56167 0.56265 0.56273 0.67093 RFO step: Lambda=-1.74893871D-03 EMin= 3.63994082D-03 Quartic linear search produced a step of 0.22638. Iteration 1 RMS(Cart)= 0.02020783 RMS(Int)= 0.00039478 Iteration 2 RMS(Cart)= 0.00053177 RMS(Int)= 0.00020856 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00020856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52866 -0.00310 -0.01625 -0.00093 -0.01704 2.51162 R2 2.55198 -0.01148 -0.01021 -0.02430 -0.03446 2.51752 R3 2.47787 0.01374 0.01144 0.01836 0.02981 2.50768 R4 2.89642 0.00070 0.00015 0.00156 0.00170 2.89812 R5 2.65788 -0.00053 -0.00033 -0.00139 -0.00174 2.65614 R6 2.65585 -0.00018 0.00007 -0.00063 -0.00056 2.65529 R7 2.57403 -0.00059 -0.00104 -0.00092 -0.00196 2.57206 R8 2.89295 -0.00011 0.00021 -0.00056 -0.00035 2.89260 R9 2.67714 -0.00026 -0.00058 -0.00049 -0.00107 2.67607 R10 2.05638 0.00008 -0.00003 0.00030 0.00027 2.05665 R11 2.06042 0.00004 -0.00007 0.00016 0.00009 2.06051 R12 2.90104 -0.00011 -0.00095 0.00019 -0.00075 2.90029 R13 2.89421 0.00002 -0.00030 0.00175 0.00128 2.89549 R14 2.90253 0.00065 -0.00232 0.00467 0.00235 2.90488 R15 2.72557 0.00429 0.00187 0.01173 0.01355 2.73912 R16 2.89997 0.00047 -0.00007 0.00279 0.00270 2.90267 R17 2.66604 -0.00050 -0.00064 -0.00111 -0.00175 2.66428 R18 2.06062 -0.00019 0.00007 -0.00068 -0.00061 2.06001 R19 2.91599 -0.00016 0.00043 -0.00116 -0.00073 2.91526 R20 2.69343 -0.00038 0.00005 -0.00112 -0.00108 2.69235 R21 2.05840 0.00003 -0.00035 0.00028 -0.00007 2.05832 R22 2.89922 0.00013 -0.00005 0.00053 0.00049 2.89972 R23 2.66095 -0.00035 -0.00035 -0.00080 -0.00115 2.65980 R24 2.88048 0.00078 -0.00027 0.00367 0.00341 2.88389 R25 2.69733 -0.00028 -0.00056 -0.00111 -0.00167 2.69565 R26 2.05534 0.00008 -0.00019 0.00037 0.00018 2.05551 R27 2.86914 -0.00061 0.00024 -0.00086 -0.00065 2.86849 R28 2.06188 -0.00028 0.00017 -0.00105 -0.00088 2.06100 R29 2.75240 0.00479 0.00347 0.01391 0.01746 2.76986 R30 2.64809 -0.00207 -0.00397 -0.00393 -0.00790 2.64019 R31 2.05833 -0.00038 -0.00081 -0.00095 -0.00176 2.05657 R32 2.64876 -0.00067 -0.00008 -0.00176 -0.00184 2.64692 R33 2.06398 -0.00027 -0.00007 -0.00093 -0.00100 2.06298 R34 1.90622 -0.00112 0.00140 -0.00356 -0.00216 1.90407 R35 1.90742 -0.00024 0.00117 -0.00115 0.00001 1.90743 R36 1.89973 -0.00145 0.00227 -0.00473 -0.00246 1.89727 R37 1.89780 -0.00041 0.00183 -0.00188 -0.00006 1.89774 R38 1.81643 0.00020 0.00015 0.00037 0.00051 1.81695 R39 1.80824 0.00011 0.00024 0.00014 0.00038 1.80862 R40 1.82004 0.00006 0.00019 0.00006 0.00025 1.82029 R41 1.80937 0.00000 0.00047 -0.00021 0.00026 1.80963 R42 1.81202 -0.00005 0.00025 -0.00022 0.00003 1.81205 R43 1.80853 -0.00002 0.00010 -0.00009 0.00001 1.80854 A1 2.08660 0.00332 0.01373 0.00921 0.02298 2.10957 A2 2.09293 0.00062 -0.02046 0.01371 -0.00684 2.08609 A3 2.10067 -0.00392 0.00654 -0.02154 -0.01508 2.08559 A4 1.89979 -0.00012 -0.00082 -0.00347 -0.00427 1.89552 A5 1.94378 -0.00002 -0.00006 -0.00080 -0.00090 1.94288 A6 1.89348 0.00035 -0.00230 0.00583 0.00354 1.89701 A7 1.93104 -0.00005 0.00071 0.00086 0.00158 1.93261 A8 1.90485 -0.00008 0.00146 -0.00130 0.00015 1.90500 A9 1.89021 -0.00007 0.00101 -0.00099 0.00001 1.89022 A10 1.92062 0.00009 -0.00086 0.00105 0.00018 1.92081 A11 1.94409 -0.00018 0.00073 -0.00241 -0.00168 1.94241 A12 1.88871 -0.00006 -0.00039 -0.00019 -0.00059 1.88812 A13 1.95029 0.00006 0.00052 0.00034 0.00086 1.95116 A14 1.85921 0.00006 -0.00004 0.00153 0.00149 1.86070 A15 1.89778 0.00004 -0.00001 -0.00017 -0.00018 1.89760 A16 1.87481 0.00018 0.00158 -0.00179 -0.00023 1.87458 A17 1.87182 -0.00004 0.00221 -0.00224 -0.00008 1.87174 A18 1.92029 -0.00005 -0.00012 -0.00207 -0.00213 1.91816 A19 1.94730 0.00018 0.00148 0.00498 0.00647 1.95378 A20 1.89791 -0.00011 0.00021 0.00260 0.00273 1.90065 A21 1.95017 -0.00015 -0.00505 -0.00165 -0.00670 1.94346 A22 1.88567 -0.00015 -0.00237 -0.00081 -0.00317 1.88250 A23 1.88179 -0.00015 -0.00253 0.00066 -0.00184 1.87995 A24 1.89464 0.00021 0.00151 0.00194 0.00344 1.89807 A25 1.96438 0.00025 0.00236 0.00180 0.00413 1.96851 A26 1.90177 -0.00010 0.00015 -0.00253 -0.00239 1.89938 A27 1.93374 -0.00006 0.00079 -0.00097 -0.00018 1.93356 A28 1.93199 0.00003 -0.00048 -0.00041 -0.00093 1.93106 A29 1.93211 0.00009 0.00001 0.00195 0.00197 1.93407 A30 1.90436 0.00006 -0.00127 0.00349 0.00223 1.90660 A31 1.89139 -0.00014 0.00060 -0.00204 -0.00142 1.88997 A32 1.94499 -0.00004 0.00052 -0.00137 -0.00085 1.94415 A33 1.85782 -0.00001 0.00069 -0.00167 -0.00100 1.85682 A34 1.96047 -0.00015 0.00063 -0.00237 -0.00174 1.95873 A35 1.94192 0.00005 -0.00012 0.00067 0.00056 1.94248 A36 1.89945 -0.00004 0.00077 -0.00087 -0.00011 1.89934 A37 1.83505 -0.00001 0.00028 0.00004 0.00030 1.83535 A38 1.93336 0.00013 -0.00062 0.00187 0.00124 1.93461 A39 1.89222 0.00002 -0.00103 0.00084 -0.00019 1.89203 A40 1.91437 -0.00009 -0.00082 -0.00077 -0.00159 1.91278 A41 1.89275 -0.00007 0.00128 0.00050 0.00178 1.89453 A42 1.93637 -0.00003 0.00070 -0.00269 -0.00198 1.93439 A43 1.93385 0.00020 -0.00119 0.00244 0.00124 1.93509 A44 1.92647 0.00004 -0.00049 0.00098 0.00049 1.92696 A45 1.85929 -0.00004 0.00059 -0.00044 0.00014 1.85944 A46 1.89881 -0.00030 -0.00127 -0.00351 -0.00476 1.89405 A47 1.96607 0.00002 -0.00067 0.00807 0.00730 1.97337 A48 1.88439 0.00016 0.00086 0.00051 0.00137 1.88576 A49 1.97572 0.00021 -0.00019 -0.00033 -0.00042 1.97530 A50 1.88198 0.00014 0.00032 -0.00080 -0.00049 1.88149 A51 1.85249 -0.00021 0.00115 -0.00422 -0.00310 1.84939 A52 1.90819 -0.00234 -0.00001 -0.00980 -0.00995 1.89824 A53 1.87807 0.00036 0.00156 0.00085 0.00234 1.88041 A54 1.94356 0.00058 0.00270 -0.00251 0.00017 1.94373 A55 1.89993 0.00166 -0.00402 0.01374 0.00982 1.90975 A56 1.90563 -0.00009 -0.00454 -0.00531 -0.00990 1.89573 A57 1.92781 -0.00016 0.00434 0.00341 0.00768 1.93549 A58 1.86089 -0.00022 -0.00182 0.00074 -0.00107 1.85981 A59 1.96784 0.00003 0.00241 0.00029 0.00265 1.97049 A60 1.87717 0.00000 0.00042 -0.00314 -0.00270 1.87447 A61 1.91023 0.00025 -0.00294 0.00557 0.00266 1.91288 A62 1.90562 0.00014 0.00110 0.00033 0.00143 1.90705 A63 1.93959 -0.00020 0.00079 -0.00374 -0.00295 1.93664 A64 2.17295 0.00008 -0.00501 0.01218 0.00589 2.17884 A65 2.01393 0.00143 0.00616 0.01902 0.02380 2.03774 A66 2.01116 -0.00092 0.00304 0.00125 0.00281 2.01397 A67 2.11339 -0.00030 -0.00513 0.00744 0.00103 2.11443 A68 2.02963 0.00146 0.01266 0.01809 0.02989 2.05952 A69 2.01367 -0.00043 -0.00240 0.00931 0.00570 2.01937 A70 2.11567 0.00023 0.00482 -0.00087 0.00387 2.11954 A71 2.10887 0.00110 0.00328 0.00651 0.00971 2.11859 A72 2.05852 -0.00134 -0.00812 -0.00591 -0.01411 2.04442 A73 1.96353 0.00036 0.00038 0.00238 0.00275 1.96628 A74 1.97534 0.00016 0.00041 0.00115 0.00154 1.97688 A75 1.89810 0.00069 0.00045 0.00495 0.00540 1.90350 A76 1.90629 0.00041 0.00042 0.00287 0.00329 1.90959 A77 1.85689 0.00006 0.00035 0.00029 0.00064 1.85753 A78 1.91081 0.00100 0.00111 0.00698 0.00809 1.91890 A79 1.89284 0.00019 0.00129 0.00079 0.00207 1.89492 A80 1.91332 0.00018 0.00067 0.00099 0.00166 1.91498 D1 -0.28864 0.00096 0.00632 0.07044 0.07741 -0.21123 D2 -2.97633 -0.00031 -0.00482 -0.01170 -0.01665 -2.99298 D3 2.93564 0.00091 0.00898 0.05239 0.06179 2.99743 D4 0.24795 -0.00037 -0.00216 -0.02975 -0.03227 0.21568 D5 0.41924 -0.00130 -0.00662 -0.06830 -0.07527 0.34398 D6 3.01753 0.00004 0.00257 0.00331 0.00634 3.02386 D7 -2.80541 -0.00102 -0.01045 -0.04845 -0.05926 -2.86467 D8 -0.20713 0.00032 -0.00126 0.02316 0.02235 -0.18478 D9 0.01027 0.00052 0.00114 0.01904 0.02016 0.03043 D10 3.13475 -0.00010 -0.00273 0.00037 -0.00238 3.13237 D11 -3.04796 0.00012 0.00357 -0.00066 0.00293 -3.04502 D12 0.07652 -0.00051 -0.00030 -0.01932 -0.01960 0.05691 D13 -1.11754 0.00006 -0.00035 -0.00295 -0.00330 -1.12084 D14 3.06900 -0.00012 0.00304 -0.01048 -0.00743 3.06157 D15 0.92463 0.00012 0.00022 -0.00374 -0.00351 0.92111 D16 1.01607 -0.00010 -0.00005 -0.00474 -0.00479 1.01128 D17 -1.08058 -0.00028 0.00334 -0.01228 -0.00892 -1.08950 D18 3.05823 -0.00004 0.00052 -0.00554 -0.00500 3.05323 D19 3.09480 0.00002 -0.00031 -0.00275 -0.00306 3.09174 D20 0.99816 -0.00016 0.00308 -0.01029 -0.00719 0.99096 D21 -1.14621 0.00008 0.00026 -0.00355 -0.00328 -1.14949 D22 1.11473 0.00001 0.00080 -0.00024 0.00055 1.11527 D23 -1.02657 0.00014 0.00096 0.00251 0.00349 -1.02308 D24 -3.10477 0.00031 -0.00160 0.00402 0.00242 -3.10235 D25 -1.09647 -0.00006 -0.00099 -0.00123 -0.00221 -1.09868 D26 1.01900 -0.00026 -0.00158 -0.00558 -0.00716 1.01184 D27 3.10603 -0.00043 0.00123 -0.00728 -0.00603 3.10000 D28 -2.97256 -0.00011 -0.00036 -0.00434 -0.00468 -2.97724 D29 1.24299 -0.00012 0.00112 -0.00279 -0.00167 1.24132 D30 -0.86043 0.00003 -0.00119 -0.00247 -0.00367 -0.86410 D31 1.30751 0.00005 0.00100 0.00373 0.00474 1.31225 D32 -2.92374 -0.00003 0.00169 0.00268 0.00436 -2.91938 D33 -0.83986 0.00000 0.00083 0.00357 0.00441 -0.83545 D34 -0.86541 0.00003 0.00044 0.00425 0.00469 -0.86072 D35 1.18653 -0.00004 0.00113 0.00319 0.00431 1.19084 D36 -3.01277 -0.00001 0.00027 0.00409 0.00435 -3.00842 D37 -2.95062 0.00013 0.00026 0.00602 0.00629 -2.94433 D38 -0.89868 0.00006 0.00095 0.00496 0.00591 -0.89277 D39 1.18521 0.00009 0.00009 0.00586 0.00595 1.19116 D40 -1.55211 -0.00010 -0.00201 -0.00724 -0.00925 -1.56137 D41 0.61722 -0.00022 -0.00133 -0.00934 -0.01067 0.60655 D42 2.68755 -0.00011 -0.00108 -0.00841 -0.00949 2.67806 D43 1.06901 0.00017 0.00203 0.00459 0.00664 1.07565 D44 -3.08673 0.00030 0.00198 0.00666 0.00869 -3.07804 D45 -0.99088 0.00026 0.00233 0.00698 0.00936 -0.98153 D46 -1.02641 -0.00012 -0.00170 0.00089 -0.00083 -1.02724 D47 1.10104 0.00001 -0.00176 0.00297 0.00122 1.10225 D48 -3.08631 -0.00003 -0.00140 0.00329 0.00189 -3.08442 D49 3.13224 0.00012 0.00314 0.00552 0.00861 3.14085 D50 -1.02350 0.00024 0.00308 0.00760 0.01066 -1.01284 D51 1.07234 0.00020 0.00344 0.00791 0.01133 1.08367 D52 -1.09424 -0.00020 -0.00188 -0.00555 -0.00743 -1.10167 D53 2.98350 -0.00025 -0.00014 -0.00830 -0.00853 2.97497 D54 0.94374 -0.00011 -0.00171 -0.00809 -0.00981 0.93393 D55 0.95252 -0.00004 0.00252 -0.00657 -0.00404 0.94848 D56 -1.25292 -0.00010 0.00426 -0.00933 -0.00514 -1.25807 D57 2.99050 0.00005 0.00269 -0.00912 -0.00642 2.98408 D58 3.11130 -0.00018 -0.00274 -0.00350 -0.00626 3.10504 D59 0.90585 -0.00024 -0.00100 -0.00625 -0.00736 0.89849 D60 -1.13391 -0.00009 -0.00257 -0.00604 -0.00864 -1.14255 D61 1.08420 0.00020 0.00243 0.00434 0.00679 1.09099 D62 -3.06559 0.00025 0.00251 0.00835 0.01086 -3.05473 D63 -0.93898 0.00024 0.00234 0.00746 0.00980 -0.92918 D64 -0.96436 -0.00009 -0.00158 0.00511 0.00351 -0.96086 D65 1.16902 -0.00004 -0.00150 0.00911 0.00758 1.17660 D66 -2.98755 -0.00005 -0.00166 0.00822 0.00652 -2.98103 D67 -3.09328 0.00002 0.00071 -0.00064 0.00015 -3.09313 D68 -0.95989 0.00007 0.00079 0.00336 0.00423 -0.95566 D69 1.16672 0.00007 0.00062 0.00247 0.00317 1.16989 D70 -2.77276 0.00092 0.00399 0.03977 0.04360 -2.72916 D71 0.90750 -0.00096 -0.00977 -0.03379 -0.04335 0.86414 D72 -0.72383 0.00104 0.00595 0.03795 0.04370 -0.68014 D73 2.95642 -0.00083 -0.00780 -0.03561 -0.04325 2.91317 D74 1.43323 0.00110 0.00455 0.04499 0.04932 1.48255 D75 -1.16970 -0.00078 -0.00920 -0.02857 -0.03763 -1.20733 D76 -1.10226 -0.00001 -0.00099 -0.00100 -0.00197 -1.10423 D77 0.99546 -0.00010 -0.00054 -0.00255 -0.00307 0.99239 D78 3.03442 -0.00003 -0.00045 -0.00136 -0.00181 3.03261 D79 3.10522 0.00012 0.00227 -0.00237 -0.00009 3.10513 D80 -1.08024 0.00004 0.00271 -0.00392 -0.00120 -1.08143 D81 0.95872 0.00011 0.00280 -0.00274 0.00007 0.95879 D82 0.95306 0.00011 -0.00043 -0.00053 -0.00096 0.95210 D83 3.05078 0.00002 0.00001 -0.00208 -0.00206 3.04872 D84 -1.19345 0.00009 0.00010 -0.00089 -0.00079 -1.19424 D85 2.71431 0.00021 0.00188 0.00810 0.00998 2.72429 D86 -1.49091 0.00007 -0.00129 0.00861 0.00732 -1.48360 D87 0.64331 0.00007 0.00113 0.00590 0.00703 0.65034 D88 -3.08363 0.00010 0.00219 -0.00118 0.00101 -3.08262 D89 1.08511 0.00013 0.00180 -0.00069 0.00111 1.08621 D90 -0.95545 0.00004 0.00317 -0.00263 0.00054 -0.95490 D91 1.07768 0.00005 0.00208 -0.00202 0.00007 1.07775 D92 -1.03677 0.00008 0.00169 -0.00152 0.00017 -1.03660 D93 -3.07732 -0.00000 0.00306 -0.00346 -0.00040 -3.07772 D94 -0.96086 0.00017 0.00059 0.00204 0.00263 -0.95823 D95 -3.07531 0.00020 0.00020 0.00254 0.00273 -3.07258 D96 1.16732 0.00011 0.00157 0.00060 0.00217 1.16949 D97 -1.05684 0.00001 -0.00084 0.00135 0.00053 -1.05631 D98 1.06497 0.00002 -0.00104 0.00074 -0.00032 1.06465 D99 -3.12429 -0.00010 0.00026 -0.00290 -0.00262 -3.12692 D100 3.06615 -0.00001 -0.00156 0.00067 -0.00088 3.06527 D101 -1.10298 0.00013 -0.00271 0.00350 0.00078 -1.10220 D102 0.93327 0.00002 -0.00085 0.00174 0.00089 0.93416 D103 -1.09048 -0.00017 -0.00069 -0.00180 -0.00248 -1.09297 D104 1.02358 -0.00003 -0.00185 0.00103 -0.00083 1.02275 D105 3.05982 -0.00013 0.00001 -0.00073 -0.00072 3.05911 D106 0.97796 -0.00001 -0.00177 0.00080 -0.00097 0.97699 D107 3.09202 0.00013 -0.00293 0.00363 0.00069 3.09271 D108 -1.15492 0.00003 -0.00107 0.00187 0.00080 -1.15412 D109 0.63404 -0.00014 -0.00017 -0.00618 -0.00635 0.62768 D110 -1.52950 -0.00002 -0.00107 -0.00384 -0.00492 -1.53441 D111 2.74864 -0.00009 -0.00048 -0.00537 -0.00585 2.74279 D112 1.13417 0.00007 -0.00039 0.00412 0.00372 1.13789 D113 -2.94915 0.00001 -0.00242 0.01173 0.00928 -2.93986 D114 -0.90535 -0.00004 -0.00091 0.00582 0.00490 -0.90045 D115 -0.95493 0.00009 -0.00071 0.00245 0.00176 -0.95317 D116 1.24494 0.00003 -0.00273 0.01006 0.00732 1.25226 D117 -2.99445 -0.00001 -0.00122 0.00415 0.00293 -2.99151 D118 -3.01025 -0.00001 -0.00039 0.00088 0.00050 -3.00975 D119 -0.81038 -0.00007 -0.00241 0.00849 0.00606 -0.80432 D120 1.23342 -0.00012 -0.00090 0.00258 0.00168 1.23509 D121 -1.04804 0.00013 0.00192 0.00328 0.00520 -1.04284 D122 1.05396 0.00009 0.00100 0.00414 0.00513 1.05909 D123 -3.13332 0.00023 0.00010 0.00643 0.00652 -3.12681 D124 -0.78421 0.00074 0.00097 0.01167 0.01270 -0.77151 D125 -2.84507 -0.00016 0.00487 0.00016 0.00513 -2.83995 D126 1.32306 -0.00055 -0.00299 -0.00308 -0.00601 1.31705 D127 -2.94774 0.00097 0.00338 0.01022 0.01361 -2.93413 D128 1.27458 0.00006 0.00729 -0.00129 0.00604 1.28062 D129 -0.84047 -0.00032 -0.00057 -0.00453 -0.00509 -0.84556 D130 1.27442 0.00082 0.00236 0.01408 0.01643 1.29084 D131 -0.78645 -0.00008 0.00627 0.00258 0.00885 -0.77759 D132 -2.90149 -0.00047 -0.00159 -0.00066 -0.00228 -2.90378 D133 0.48363 -0.00124 -0.00503 -0.04377 -0.04846 0.43517 D134 -3.11122 0.00057 0.00688 0.04235 0.04930 -3.06192 D135 2.53077 -0.00119 -0.00546 -0.04044 -0.04574 2.48504 D136 -1.06408 0.00063 0.00644 0.04567 0.05203 -1.01205 D137 -1.64659 -0.00043 -0.00546 -0.03115 -0.03644 -1.68303 D138 1.04174 0.00139 0.00644 0.05497 0.06133 1.10307 D139 -2.61689 -0.00059 -0.00181 0.01541 0.01350 -2.60338 D140 1.60011 0.00109 -0.00049 0.01910 0.01866 1.61877 D141 -0.49201 0.00025 0.00493 0.01494 0.01991 -0.47210 D142 -1.00583 0.00001 -0.00156 0.00326 0.00168 -1.00414 D143 -3.07386 0.00010 0.00115 -0.00158 -0.00043 -3.07428 D144 1.10327 -0.00011 0.00119 -0.00328 -0.00207 1.10119 Item Value Threshold Converged? Maximum Force 0.013745 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.141416 0.001800 NO RMS Displacement 0.020280 0.001200 NO Predicted change in Energy=-1.245584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.123326 0.119831 0.681311 2 6 0 -0.745896 -1.285665 -1.185641 3 6 0 -3.298354 0.941477 -0.331093 4 6 0 0.768684 -0.441088 0.561214 5 6 0 -0.333739 -0.713667 1.593629 6 6 0 -1.686782 -0.628881 0.871500 7 6 0 -1.922878 0.793988 0.324150 8 6 0 -0.794782 1.026143 -0.689794 9 6 0 0.553092 0.977675 0.024228 10 6 0 1.702995 1.469000 -0.836273 11 6 0 0.630236 -1.500720 -0.543769 12 7 0 2.965966 1.120554 -0.179082 13 7 0 2.068958 -0.509493 1.198079 14 7 0 4.343354 -0.206684 1.088573 15 8 0 -1.735614 -1.541978 -0.221080 16 8 0 -0.873799 0.017478 -1.695372 17 8 0 -0.888614 -2.163535 -2.215935 18 8 0 -0.092293 -1.984887 2.153502 19 8 0 -1.803099 1.751165 1.349107 20 8 0 1.598076 2.858760 -0.933885 21 8 0 1.684223 -1.368056 -1.456701 22 8 0 -4.304387 1.014697 0.662849 23 1 0 -3.487349 0.136512 -1.038753 24 1 0 -3.319914 1.890857 -0.866936 25 1 0 -0.295035 0.060358 2.360265 26 1 0 -2.478834 -0.927320 1.557054 27 1 0 -0.921047 1.979887 -1.197326 28 1 0 0.503963 1.657375 0.875744 29 1 0 1.685611 1.008234 -1.822058 30 1 0 0.627886 -2.494394 -0.091688 31 1 0 5.151980 0.302747 0.781001 32 1 0 -0.499351 -2.034097 3.018306 33 1 0 -2.675282 1.831691 1.749942 34 1 0 1.944629 3.154139 -1.776309 35 1 0 1.550734 -1.994414 -2.170382 36 1 0 -4.613961 0.134184 0.874465 37 1 0 -1.679946 -1.938010 -2.713317 38 1 0 2.236357 -1.327884 1.764683 39 1 0 3.797832 1.464646 -0.631667 40 1 0 4.493838 -0.952623 1.743882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.520156 0.000000 3 C 6.552713 3.493631 0.000000 4 C 2.423508 2.461457 4.387312 0.000000 5 C 3.671286 2.867298 3.902947 1.534769 0.000000 6 C 4.871743 2.355517 2.551356 2.482108 1.536029 7 C 5.103551 2.826608 1.530696 2.970879 2.531790 8 C 4.248871 2.364891 2.530555 2.482381 2.907493 9 C 2.788146 2.876433 3.867972 1.532229 2.471867 10 C 2.478035 3.702338 5.054403 2.544473 3.849252 11 C 3.215977 1.533619 4.630699 1.537198 2.473291 12 N 1.329092 4.536626 6.268723 2.795499 4.170722 13 N 1.332213 3.769346 5.766430 1.449478 2.443583 14 N 1.327005 5.677739 7.856808 3.620955 4.731523 15 O 5.213945 1.405566 2.936291 2.845251 2.438139 16 O 4.651463 1.405121 2.931468 2.828465 3.412296 17 O 5.450088 1.361077 4.358965 3.664154 4.113731 18 O 4.115506 3.473613 5.001565 2.379071 1.409878 19 O 5.232290 4.094504 2.390493 3.469988 2.879966 20 O 3.526610 4.768002 5.292860 3.716478 4.783562 21 O 2.975890 2.446577 5.605980 2.401970 3.715495 22 O 7.481446 4.622925 1.416115 5.278796 4.429405 23 H 6.830806 3.091880 1.088333 4.583376 4.194936 24 H 6.859223 4.100906 1.090374 4.918762 4.664243 25 H 3.808887 3.819490 4.127918 2.149309 1.090111 26 H 5.766077 3.264025 2.780128 3.431398 2.156019 27 H 4.831773 3.270266 2.735004 3.436389 3.922956 28 H 3.043502 3.804332 4.052972 2.138353 2.615137 29 H 3.020454 3.402826 5.202629 2.936201 4.325464 30 H 3.695798 2.131909 5.222823 2.159206 2.633630 31 H 2.039322 6.416828 8.547098 4.451391 5.637959 32 H 4.819205 4.277162 5.282702 3.191064 1.949531 33 H 6.139731 4.696604 2.347639 4.294125 3.462095 34 H 4.078756 5.224909 5.871405 4.446631 5.613142 35 H 3.882683 2.597413 5.959539 3.238216 4.399924 36 H 7.739710 4.606726 1.958548 5.422355 4.422255 37 H 6.231342 1.905727 4.072552 4.354207 4.675582 38 H 2.014023 4.195239 6.338399 2.094948 2.648002 39 H 1.996847 5.340091 7.121792 3.772337 5.173671 40 H 2.038999 6.012308 8.283200 3.941718 4.835822 6 7 8 9 10 6 C 0.000000 7 C 1.542689 0.000000 8 C 2.443850 1.534464 0.000000 9 C 2.883735 2.500825 1.526087 0.000000 10 C 4.336840 3.866417 2.540958 1.517939 0.000000 11 C 2.851607 3.540813 2.904658 2.543819 3.171058 12 N 5.080582 4.925514 3.796442 2.425636 1.465746 13 N 3.771802 4.289239 3.758091 2.426406 2.861285 14 N 6.048794 6.391506 5.575203 4.111158 3.672117 15 O 1.424732 2.406051 2.774906 3.412771 4.611777 16 O 2.769035 2.404581 1.426477 2.432082 3.079746 17 O 3.538996 4.033445 3.537225 4.118744 4.670676 18 O 2.454522 3.797331 4.200491 3.705011 4.908274 19 O 2.430279 1.407505 2.387357 2.811624 4.141038 20 O 5.119897 4.271189 3.023878 2.355515 1.397129 21 O 4.163000 4.566951 3.530694 2.995840 2.904164 22 O 3.097860 2.415577 3.761263 4.899419 6.208252 23 H 2.734398 2.176545 2.857119 4.261765 5.362480 24 H 3.469634 2.138578 2.674958 4.077775 5.040686 25 H 2.151379 2.708108 3.238108 2.649125 4.024209 26 H 1.089218 2.189073 3.420580 3.895015 5.381269 27 H 3.416439 2.173686 1.087731 2.160950 2.697584 28 H 3.166441 2.634246 2.129813 1.090635 2.098611 29 H 4.616106 4.203963 2.726664 2.166173 1.088292 30 H 3.124989 4.182436 3.843943 3.474809 4.173579 31 H 6.902521 7.106592 6.168511 4.709353 3.983870 32 H 2.827261 4.157280 4.816882 4.375262 5.655068 33 H 2.793422 1.917243 3.183944 3.758968 5.097977 34 H 5.874460 4.993982 3.635005 3.148857 1.944672 35 H 4.647498 5.105278 4.100897 3.826867 3.714602 36 H 3.025004 2.824909 4.222395 5.304038 6.679243 37 H 3.816383 4.092559 3.696534 4.580592 5.155123 38 H 4.083797 4.886380 4.555623 3.343377 3.856425 39 H 6.059980 5.838655 4.613867 3.345994 2.104810 40 H 6.250274 6.800039 6.148804 4.713039 4.506691 11 12 13 14 15 11 C 0.000000 12 N 3.529832 0.000000 13 N 2.467080 2.314790 0.000000 14 N 4.257501 2.294713 2.297077 0.000000 15 O 2.388112 5.403305 4.189845 6.360193 0.000000 16 O 2.427598 4.273138 4.160477 5.917709 2.312610 17 O 2.354223 5.458187 4.810258 6.490188 2.254593 18 O 2.834033 4.943446 2.785790 4.896023 2.921526 19 O 4.480943 5.047476 4.486224 6.456000 3.648949 20 O 4.482630 2.337137 4.013991 4.585175 5.566693 21 O 1.400690 3.077070 2.816559 3.859817 3.640370 22 O 5.668664 7.319705 6.574887 8.743937 3.730483 23 H 4.458704 6.584273 6.024390 8.121773 2.560174 24 H 5.216408 6.370149 6.250272 8.182259 3.835556 25 H 3.424399 4.266899 2.695157 4.816967 3.362453 26 H 3.795861 6.070733 4.581031 6.876121 2.022854 27 H 3.866295 4.109032 4.568928 6.141689 3.744343 28 H 3.464755 2.731720 2.692290 4.273281 4.056425 29 H 3.007106 2.085976 3.401717 4.124488 4.557576 30 H 1.091682 4.306055 2.771285 4.520104 2.551465 31 H 5.045165 2.523732 3.215388 1.003991 7.200426 32 H 3.774763 5.673054 3.497692 5.524047 3.502021 33 H 5.224225 6.004210 5.319164 7.338504 4.018649 34 H 4.991443 2.780240 4.720662 5.025591 6.165748 35 H 1.933111 3.958685 3.717536 4.649246 3.847670 36 H 5.673261 7.716099 6.721640 8.966355 3.506367 37 H 3.199234 6.112418 5.603031 7.330211 2.524121 38 H 2.817526 3.210203 1.009370 2.480656 4.445857 39 H 4.339907 1.007588 3.199094 2.459708 6.310895 40 H 4.523404 3.214070 2.524740 1.004241 6.558544 16 17 18 19 20 16 O 0.000000 17 O 2.242325 0.000000 18 O 4.408407 4.445000 0.000000 19 O 3.624655 5.373145 4.187123 0.000000 20 O 3.842253 5.748976 5.987505 4.243443 0.000000 21 O 2.918928 2.797984 4.070634 5.455594 4.259897 22 O 4.280723 5.482340 5.381569 2.696252 6.386642 23 H 2.697399 3.664614 5.120276 3.338514 5.769157 24 H 3.190507 4.916209 5.878944 2.689068 5.012778 25 H 4.096950 5.122465 2.065643 2.481033 4.718723 26 H 3.747940 4.276970 2.677644 2.770224 6.095931 27 H 2.025174 4.266915 5.256835 2.704560 2.681007 28 H 3.346361 5.108533 3.905670 2.356990 2.432111 29 H 2.747403 4.103888 5.284392 4.772770 2.054498 30 H 3.337118 2.630906 2.412289 5.100034 5.505163 31 H 6.521029 7.180039 5.883828 7.126976 4.701517 32 H 5.154410 5.250292 0.957081 4.337534 6.630163 33 H 4.290327 5.906115 4.626117 0.963254 5.149699 34 H 4.217669 6.041374 6.782482 5.077600 0.957615 35 H 3.186174 2.445629 4.625538 6.137129 5.008439 36 H 4.539438 5.358012 5.154792 3.277325 7.020174 37 H 2.347342 0.961486 5.119450 5.488940 6.076249 38 H 4.843042 5.129238 2.450600 5.096121 5.021719 39 H 5.004987 6.134850 5.898264 5.947771 2.621796 40 H 6.448340 6.790969 4.718682 6.864236 5.484752 21 22 23 24 25 21 O 0.000000 22 O 6.784795 0.000000 23 H 5.402180 2.081876 0.000000 24 H 6.000810 2.019180 1.770673 0.000000 25 H 4.530680 4.457228 4.663688 4.787008 0.000000 26 H 5.158295 2.811347 2.981116 3.811203 2.527772 27 H 4.250108 3.979803 3.163713 2.423148 4.090591 28 H 3.998317 4.855779 4.680693 4.208739 2.322211 29 H 2.404213 6.484974 5.304053 5.171708 4.723691 30 H 2.061006 6.100029 4.975314 5.951181 3.659319 31 H 4.452442 9.483866 8.830467 8.775579 5.676514 32 H 5.023673 5.414944 5.486292 6.201286 2.204882 33 H 6.286989 2.122082 3.363020 2.695757 3.029140 34 H 4.540948 7.041087 6.257511 5.489832 5.630171 35 H 0.958897 7.166895 5.586028 6.365337 5.306196 36 H 6.881727 0.957037 2.220284 2.791583 4.567950 37 H 3.636146 5.196601 3.220949 4.556187 5.626072 38 H 3.268606 7.034419 6.539458 6.939586 2.947860 39 H 3.629356 8.217309 7.416436 7.134376 5.260727 40 H 4.279049 9.080074 8.522242 8.715301 4.933494 26 27 28 29 30 26 H 0.000000 27 H 4.297110 0.000000 28 H 4.005235 2.536195 0.000000 29 H 5.701524 2.851152 3.015927 0.000000 30 H 3.850426 4.862182 4.264794 4.047390 0.000000 31 H 7.768182 6.603653 4.842319 4.391964 5.390085 32 H 2.697882 5.836218 4.384538 6.120373 3.339851 33 H 2.772713 3.433030 3.301850 5.696900 5.746088 34 H 6.880163 3.150585 3.368859 2.161965 6.039676 35 H 5.591948 4.780335 4.869309 3.025791 2.328647 36 H 2.480219 4.619150 5.339780 6.907952 5.943048 37 H 4.460469 4.268966 5.529702 4.560884 3.536748 38 H 4.736727 5.448306 3.564151 4.315725 2.719198 39 H 7.064597 4.780508 3.627534 2.467149 5.100406 40 H 6.975220 6.824316 4.846117 4.944394 4.548842 31 32 33 34 35 31 H 0.000000 32 H 6.511829 0.000000 33 H 8.033838 4.613864 0.000000 34 H 4.995736 7.475237 5.960445 0.000000 35 H 5.191973 5.579149 6.918615 5.178614 0.000000 36 H 9.767843 5.121280 2.721482 7.691673 7.197603 37 H 7.994152 5.852738 5.926384 6.320245 3.276470 38 H 3.482449 3.091019 5.840148 5.719464 4.049577 39 H 2.275820 6.635457 6.907097 2.756620 4.402521 40 H 1.713548 5.265518 7.690821 5.979608 5.006860 36 37 38 39 40 36 H 0.000000 37 H 5.076870 0.000000 38 H 7.060947 5.980148 0.000000 39 H 8.648515 6.776237 3.997365 0.000000 40 H 9.213524 7.678100 2.288553 3.459891 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105206 0.162096 -0.632448 2 6 0 0.776026 -1.286244 1.175911 3 6 0 3.336446 0.922447 0.297621 4 6 0 -0.754226 -0.420055 -0.546534 5 6 0 0.331851 -0.697371 -1.594890 6 6 0 1.695119 -0.627927 -0.890572 7 6 0 1.951087 0.790181 -0.339809 8 6 0 0.838737 1.027389 0.690233 9 6 0 -0.518933 0.994177 -0.005878 10 6 0 -1.652844 1.491467 0.872237 11 6 0 -0.610408 -1.486131 0.551544 12 7 0 -2.927517 1.157275 0.230414 13 7 0 -2.063446 -0.473990 -1.166227 14 7 0 -4.333408 -0.151738 -1.024840 15 8 0 1.750462 -1.546629 0.196987 16 8 0 0.922253 0.013274 1.689950 17 8 0 0.924723 -2.170248 2.200096 18 8 0 0.071708 -1.963731 -2.157397 19 8 0 1.826098 1.753260 -1.358596 20 8 0 -1.534338 2.879769 0.974911 21 8 0 -1.650888 -1.348577 1.479127 22 8 0 4.329717 0.991575 -0.709362 23 1 0 3.527748 0.112480 0.998925 24 1 0 3.373562 1.869029 0.837547 25 1 0 0.289759 0.080618 -2.357322 26 1 0 2.475269 -0.930033 -1.588063 27 1 0 0.980205 1.977550 1.200467 28 1 0 -0.475173 1.677480 -0.854799 29 1 0 -1.626369 1.025860 1.855543 30 1 0 -0.622890 -2.477616 0.094845 31 1 0 -5.133313 0.363301 -0.704087 32 1 0 0.466724 -2.012382 -3.027798 33 1 0 2.693527 1.828035 -1.770705 34 1 0 -1.866977 3.174152 1.823272 35 1 0 -1.513425 -1.979488 2.188027 36 1 0 4.628633 0.109398 -0.929210 37 1 0 1.724593 -1.954063 2.687874 38 1 0 -2.245635 -1.288162 -1.734346 39 1 0 -3.750185 1.506494 0.695706 40 1 0 -4.499228 -0.893186 -1.681543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4773883 0.2601320 0.2420949 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2280.0662729712 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2280.0264402117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55322 LenP2D= 114261. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.50D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999960 -0.008412 -0.002532 -0.001383 Ang= -1.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18095808. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2453 2169. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1969 880. Error on total polarization charges = 0.00746 SCF Done: E(RwB97XD) = -1196.07423740 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55322 LenP2D= 114261. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354629 0.002508805 0.004102804 2 6 -0.000068170 -0.000286231 -0.000268157 3 6 -0.000239609 0.000076007 0.000030815 4 6 -0.001521618 0.001232808 0.001215405 5 6 0.000084985 -0.000386923 0.000212562 6 6 -0.000250432 -0.000277779 -0.000134698 7 6 0.000139514 0.000150103 0.000271735 8 6 -0.000379508 -0.000431594 -0.000431549 9 6 0.000806381 -0.000610229 0.000510052 10 6 -0.001405592 0.002709276 0.000173526 11 6 0.000940221 -0.000239443 -0.000405794 12 7 -0.000016691 -0.001784711 -0.004767260 13 7 -0.000324703 -0.004047773 -0.003658305 14 7 0.003034468 -0.001567519 0.000593842 15 8 -0.000012366 0.000141377 0.000281581 16 8 0.000216202 0.000435939 0.000223900 17 8 0.000026943 0.000203581 0.000059484 18 8 0.000120896 0.000264511 0.000122718 19 8 0.000017399 -0.000064809 0.000082051 20 8 0.001004032 -0.001722664 0.000371354 21 8 -0.000161094 0.000837308 0.000010610 22 8 0.000212283 -0.000048980 0.000123936 23 1 0.000035311 -0.000043706 0.000056391 24 1 -0.000083836 -0.000027930 -0.000115728 25 1 -0.000054879 0.000086244 -0.000040692 26 1 -0.000082588 0.000020478 -0.000014002 27 1 -0.000066622 0.000059834 0.000007841 28 1 -0.000136407 0.000039824 -0.000012634 29 1 0.000370339 -0.000409997 -0.000296216 30 1 -0.000111788 0.000050622 0.000231465 31 1 -0.000934760 0.000204686 0.000058289 32 1 -0.000153577 -0.000022120 -0.000212736 33 1 0.000007000 0.000028063 -0.000088686 34 1 -0.000269115 -0.000207758 0.000042366 35 1 -0.000104049 0.000099268 0.000121954 36 1 -0.000097715 0.000066359 -0.000177033 37 1 0.000104425 -0.000003017 0.000246660 38 1 -0.000575334 0.001372852 0.000672045 39 1 -0.000576526 0.000905158 0.001225837 40 1 -0.000848050 0.000690082 -0.000425734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004767260 RMS 0.001020525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011732 RMS 0.000346304 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.39D-03 DEPred=-1.25D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2857D-01 Trust test= 1.12D+00 RLast= 2.43D-01 DXMaxT set to 7.29D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00957 0.01083 0.01188 0.01273 Eigenvalues --- 0.01365 0.01453 0.01455 0.01530 0.01552 Eigenvalues --- 0.01574 0.01667 0.01685 0.01773 0.02161 Eigenvalues --- 0.02322 0.03017 0.03104 0.03211 0.03220 Eigenvalues --- 0.03707 0.04139 0.04365 0.04467 0.04733 Eigenvalues --- 0.04943 0.05016 0.05018 0.05149 0.05323 Eigenvalues --- 0.05468 0.05597 0.05798 0.05946 0.06057 Eigenvalues --- 0.06079 0.06221 0.06470 0.06599 0.06904 Eigenvalues --- 0.07050 0.07616 0.07736 0.08080 0.08607 Eigenvalues --- 0.09015 0.09911 0.10450 0.10957 0.11326 Eigenvalues --- 0.11406 0.11946 0.12399 0.13807 0.13921 Eigenvalues --- 0.14264 0.15080 0.15579 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16281 0.16724 0.18243 0.22053 0.22199 Eigenvalues --- 0.23419 0.25119 0.26018 0.26393 0.26464 Eigenvalues --- 0.26912 0.27538 0.27747 0.29374 0.29440 Eigenvalues --- 0.29607 0.34543 0.34700 0.34736 0.34756 Eigenvalues --- 0.34783 0.34805 0.35015 0.35035 0.35283 Eigenvalues --- 0.35883 0.38549 0.39010 0.40223 0.41177 Eigenvalues --- 0.42312 0.42779 0.43649 0.44173 0.45305 Eigenvalues --- 0.46207 0.46676 0.47280 0.47710 0.49203 Eigenvalues --- 0.51545 0.52058 0.54903 0.55298 0.55846 Eigenvalues --- 0.56168 0.56269 0.56285 0.66331 RFO step: Lambda=-6.98696064D-04 EMin= 3.63836930D-03 Quartic linear search produced a step of 0.28133. Iteration 1 RMS(Cart)= 0.02369765 RMS(Int)= 0.00044072 Iteration 2 RMS(Cart)= 0.00063033 RMS(Int)= 0.00027218 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00027218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51162 0.00163 -0.00479 0.00060 -0.00415 2.50747 R2 2.51752 0.00133 -0.00969 0.00226 -0.00748 2.51004 R3 2.50768 0.00139 0.00839 0.00437 0.01275 2.52043 R4 2.89812 -0.00005 0.00048 0.00032 0.00081 2.89893 R5 2.65614 0.00028 -0.00049 0.00055 0.00005 2.65618 R6 2.65529 -0.00007 -0.00016 0.00001 -0.00019 2.65510 R7 2.57206 -0.00038 -0.00055 -0.00110 -0.00166 2.57040 R8 2.89260 0.00019 -0.00010 0.00088 0.00078 2.89338 R9 2.67607 -0.00012 -0.00030 -0.00045 -0.00075 2.67532 R10 2.05665 -0.00001 0.00008 -0.00006 0.00002 2.05667 R11 2.06051 0.00004 0.00003 0.00010 0.00013 2.06064 R12 2.90029 0.00018 -0.00021 0.00058 0.00036 2.90065 R13 2.89549 -0.00054 0.00036 -0.00361 -0.00337 2.89213 R14 2.90488 -0.00062 0.00066 -0.00310 -0.00242 2.90247 R15 2.73912 0.00004 0.00381 0.00015 0.00391 2.74303 R16 2.90267 0.00016 0.00076 -0.00128 -0.00052 2.90216 R17 2.66428 -0.00027 -0.00049 -0.00086 -0.00135 2.66293 R18 2.06001 0.00003 -0.00017 0.00017 -0.00000 2.06001 R19 2.91526 0.00006 -0.00020 0.00067 0.00054 2.91580 R20 2.69235 -0.00006 -0.00030 -0.00063 -0.00094 2.69142 R21 2.05832 0.00005 -0.00002 0.00007 0.00005 2.05837 R22 2.89972 0.00007 0.00014 0.00053 0.00069 2.90041 R23 2.65980 -0.00002 -0.00032 -0.00012 -0.00044 2.65936 R24 2.88389 0.00027 0.00096 0.00213 0.00308 2.88696 R25 2.69565 -0.00060 -0.00047 -0.00165 -0.00214 2.69351 R26 2.05551 0.00006 0.00005 0.00014 0.00019 2.05570 R27 2.86849 0.00036 -0.00018 0.00096 0.00086 2.86935 R28 2.06100 0.00002 -0.00025 0.00015 -0.00009 2.06091 R29 2.76986 0.00015 0.00491 0.00074 0.00572 2.77558 R30 2.64019 -0.00201 -0.00222 -0.00645 -0.00867 2.63152 R31 2.05657 0.00044 -0.00050 0.00142 0.00092 2.05750 R32 2.64692 -0.00021 -0.00052 -0.00050 -0.00102 2.64590 R33 2.06298 0.00005 -0.00028 0.00021 -0.00007 2.06291 R34 1.90407 -0.00072 -0.00061 -0.00141 -0.00201 1.90205 R35 1.90743 -0.00083 0.00000 -0.00188 -0.00188 1.90555 R36 1.89727 -0.00067 -0.00069 -0.00098 -0.00168 1.89559 R37 1.89774 -0.00092 -0.00002 -0.00186 -0.00188 1.89586 R38 1.81695 -0.00022 0.00014 -0.00046 -0.00032 1.81663 R39 1.80862 -0.00012 0.00011 -0.00022 -0.00011 1.80851 R40 1.82029 -0.00004 0.00007 -0.00005 0.00002 1.82030 R41 1.80963 -0.00019 0.00007 -0.00030 -0.00023 1.80940 R42 1.81205 -0.00014 0.00001 -0.00024 -0.00023 1.81182 R43 1.80854 -0.00007 0.00000 -0.00013 -0.00013 1.80841 A1 2.10957 -0.00139 0.00646 -0.00285 0.00333 2.11290 A2 2.08609 0.00094 -0.00192 -0.00067 -0.00265 2.08344 A3 2.08559 0.00048 -0.00424 0.00492 0.00062 2.08622 A4 1.89552 0.00007 -0.00120 0.00359 0.00241 1.89793 A5 1.94288 -0.00012 -0.00025 -0.00273 -0.00301 1.93987 A6 1.89701 0.00002 0.00100 -0.00100 0.00001 1.89702 A7 1.93261 0.00000 0.00044 -0.00019 0.00026 1.93288 A8 1.90500 0.00004 0.00004 0.00022 0.00025 1.90525 A9 1.89022 -0.00001 0.00000 0.00010 0.00010 1.89033 A10 1.92081 -0.00000 0.00005 -0.00023 -0.00018 1.92063 A11 1.94241 -0.00003 -0.00047 -0.00014 -0.00061 1.94180 A12 1.88812 0.00008 -0.00017 0.00079 0.00062 1.88875 A13 1.95116 0.00001 0.00024 -0.00001 0.00023 1.95139 A14 1.86070 -0.00002 0.00042 -0.00004 0.00038 1.86108 A15 1.89760 -0.00003 -0.00005 -0.00034 -0.00039 1.89721 A16 1.87458 0.00009 -0.00007 0.00503 0.00503 1.87961 A17 1.87174 0.00016 -0.00002 0.00768 0.00766 1.87940 A18 1.91816 0.00007 -0.00060 0.00114 0.00054 1.91870 A19 1.95378 -0.00015 0.00182 -0.00780 -0.00606 1.94771 A20 1.90065 0.00010 0.00077 0.00042 0.00109 1.90174 A21 1.94346 -0.00025 -0.00189 -0.00588 -0.00772 1.93574 A22 1.88250 -0.00003 -0.00089 -0.00085 -0.00176 1.88074 A23 1.87995 0.00007 -0.00052 0.00036 -0.00014 1.87981 A24 1.89807 0.00002 0.00097 0.00047 0.00143 1.89950 A25 1.96851 -0.00008 0.00116 0.00062 0.00181 1.97032 A26 1.89938 0.00002 -0.00067 -0.00134 -0.00203 1.89736 A27 1.93356 0.00001 -0.00005 0.00073 0.00068 1.93424 A28 1.93106 -0.00005 -0.00026 -0.00232 -0.00259 1.92847 A29 1.93407 -0.00006 0.00055 -0.00193 -0.00138 1.93270 A30 1.90660 0.00003 0.00063 0.00063 0.00125 1.90785 A31 1.88997 0.00003 -0.00040 0.00248 0.00207 1.89204 A32 1.94415 -0.00000 -0.00024 0.00036 0.00014 1.94428 A33 1.85682 0.00004 -0.00028 0.00090 0.00062 1.85744 A34 1.95873 0.00004 -0.00049 0.00016 -0.00032 1.95840 A35 1.94248 -0.00003 0.00016 -0.00034 -0.00017 1.94231 A36 1.89934 -0.00002 -0.00003 0.00014 0.00010 1.89945 A37 1.83535 -0.00005 0.00008 0.00040 0.00046 1.83581 A38 1.93461 0.00001 0.00035 -0.00003 0.00033 1.93494 A39 1.89203 0.00005 -0.00005 -0.00036 -0.00040 1.89163 A40 1.91278 0.00003 -0.00045 0.00167 0.00122 1.91400 A41 1.89453 0.00016 0.00050 0.00034 0.00084 1.89536 A42 1.93439 -0.00006 -0.00056 -0.00045 -0.00097 1.93342 A43 1.93509 -0.00015 0.00035 -0.00126 -0.00094 1.93416 A44 1.92696 0.00006 0.00014 -0.00003 0.00012 1.92708 A45 1.85944 -0.00004 0.00004 -0.00035 -0.00032 1.85911 A46 1.89405 0.00006 -0.00134 -0.00121 -0.00253 1.89152 A47 1.97337 0.00002 0.00205 -0.00420 -0.00228 1.97109 A48 1.88576 -0.00002 0.00038 0.00272 0.00312 1.88887 A49 1.97530 -0.00008 -0.00012 -0.00098 -0.00108 1.97422 A50 1.88149 -0.00010 -0.00014 0.00006 -0.00009 1.88139 A51 1.84939 0.00012 -0.00087 0.00414 0.00336 1.85274 A52 1.89824 0.00023 -0.00280 -0.00054 -0.00332 1.89492 A53 1.88041 0.00019 0.00066 0.00251 0.00321 1.88362 A54 1.94373 0.00009 0.00005 0.00388 0.00380 1.94753 A55 1.90975 -0.00059 0.00276 -0.00694 -0.00418 1.90558 A56 1.89573 -0.00009 -0.00279 -0.00269 -0.00550 1.89023 A57 1.93549 0.00015 0.00216 0.00355 0.00569 1.94118 A58 1.85981 0.00010 -0.00030 -0.00130 -0.00164 1.85818 A59 1.97049 -0.00001 0.00074 -0.00350 -0.00278 1.96771 A60 1.87447 -0.00009 -0.00076 0.00320 0.00245 1.87692 A61 1.91288 -0.00030 0.00075 -0.00729 -0.00655 1.90634 A62 1.90705 -0.00009 0.00040 0.00126 0.00167 1.90872 A63 1.93664 0.00039 -0.00083 0.00759 0.00676 1.94341 A64 2.17884 0.00034 0.00166 0.00506 0.00491 2.18375 A65 2.03774 -0.00008 0.00670 0.00874 0.01365 2.05139 A66 2.01397 0.00006 0.00079 0.00835 0.00724 2.02121 A67 2.11443 0.00097 0.00029 0.01025 0.00880 2.12322 A68 2.05952 -0.00026 0.00841 0.01132 0.01832 2.07784 A69 2.01937 -0.00022 0.00160 0.00647 0.00632 2.02569 A70 2.11954 -0.00037 0.00109 -0.00180 -0.00079 2.11875 A71 2.11859 -0.00049 0.00273 -0.00345 -0.00079 2.11779 A72 2.04442 0.00085 -0.00397 0.00477 0.00072 2.04514 A73 1.96628 -0.00008 0.00077 0.00109 0.00185 1.96813 A74 1.97688 0.00003 0.00043 -0.00110 -0.00066 1.97622 A75 1.90350 -0.00024 0.00152 -0.00197 -0.00045 1.90304 A76 1.90959 -0.00010 0.00093 -0.00083 0.00010 1.90968 A77 1.85753 -0.00006 0.00018 -0.00038 -0.00020 1.85734 A78 1.91890 -0.00025 0.00227 -0.00195 0.00033 1.91922 A79 1.89492 -0.00021 0.00058 -0.00134 -0.00076 1.89416 A80 1.91498 -0.00005 0.00047 -0.00026 0.00021 1.91518 D1 -0.21123 0.00115 0.02178 0.06397 0.08599 -0.12524 D2 -2.99298 0.00008 -0.00469 -0.01086 -0.01588 -3.00887 D3 2.99743 0.00053 0.01738 0.03945 0.05716 3.05459 D4 0.21568 -0.00053 -0.00908 -0.03538 -0.04472 0.17096 D5 0.34398 -0.00128 -0.02117 -0.06648 -0.08785 0.25612 D6 3.02386 -0.00017 0.00178 0.00297 0.00532 3.02918 D7 -2.86467 -0.00065 -0.01667 -0.04219 -0.05910 -2.92376 D8 -0.18478 0.00047 0.00629 0.02726 0.03407 -0.15071 D9 0.03043 0.00049 0.00567 0.02029 0.02584 0.05627 D10 3.13237 0.00010 -0.00067 0.00569 0.00491 3.13728 D11 -3.04502 -0.00005 0.00083 -0.00359 -0.00265 -3.04768 D12 0.05691 -0.00044 -0.00552 -0.01819 -0.02359 0.03333 D13 -1.12084 0.00009 -0.00093 0.00911 0.00821 -1.11263 D14 3.06157 0.00041 -0.00209 0.02107 0.01899 3.08056 D15 0.92111 -0.00000 -0.00099 0.01150 0.01052 0.93164 D16 1.01128 0.00007 -0.00135 0.00954 0.00822 1.01949 D17 -1.08950 0.00039 -0.00251 0.02150 0.01900 -1.07050 D18 3.05323 -0.00003 -0.00141 0.01193 0.01053 3.06376 D19 3.09174 -0.00000 -0.00086 0.00738 0.00653 3.09827 D20 0.99096 0.00031 -0.00202 0.01933 0.01731 1.00827 D21 -1.14949 -0.00010 -0.00092 0.00976 0.00884 -1.14065 D22 1.11527 -0.00004 0.00015 0.00040 0.00053 1.11580 D23 -1.02308 0.00006 0.00098 0.00153 0.00252 -1.02056 D24 -3.10235 0.00005 0.00068 0.00139 0.00207 -3.10028 D25 -1.09868 0.00003 -0.00062 0.00067 0.00006 -1.09862 D26 1.01184 0.00004 -0.00201 0.00326 0.00126 1.01310 D27 3.10000 0.00008 -0.00170 0.00347 0.00179 3.10179 D28 -2.97724 0.00003 -0.00132 -0.00043 -0.00173 -2.97897 D29 1.24132 -0.00009 -0.00047 -0.00430 -0.00478 1.23654 D30 -0.86410 -0.00011 -0.00103 -0.00426 -0.00531 -0.86941 D31 1.31225 0.00004 0.00133 0.00532 0.00667 1.31892 D32 -2.91938 -0.00002 0.00123 0.00571 0.00692 -2.91246 D33 -0.83545 0.00001 0.00124 0.00515 0.00639 -0.82906 D34 -0.86072 0.00005 0.00132 0.00559 0.00693 -0.85379 D35 1.19084 -0.00001 0.00121 0.00598 0.00718 1.19802 D36 -3.00842 0.00003 0.00123 0.00542 0.00665 -3.00177 D37 -2.94433 0.00006 0.00177 0.00559 0.00737 -2.93696 D38 -0.89277 -0.00000 0.00166 0.00598 0.00763 -0.88515 D39 1.19116 0.00003 0.00167 0.00542 0.00709 1.19825 D40 -1.56137 -0.00007 -0.00260 -0.00851 -0.01112 -1.57248 D41 0.60655 -0.00011 -0.00300 -0.00886 -0.01187 0.59468 D42 2.67806 -0.00015 -0.00267 -0.00930 -0.01197 2.66609 D43 1.07565 0.00002 0.00187 0.00016 0.00201 1.07766 D44 -3.07804 -0.00006 0.00245 0.00062 0.00307 -3.07496 D45 -0.98153 0.00001 0.00263 0.00197 0.00462 -0.97691 D46 -1.02724 0.00006 -0.00023 0.00244 0.00219 -1.02506 D47 1.10225 -0.00002 0.00034 0.00289 0.00325 1.10550 D48 -3.08442 0.00005 0.00053 0.00424 0.00479 -3.07963 D49 3.14085 0.00023 0.00242 0.00421 0.00656 -3.13578 D50 -1.01284 0.00015 0.00300 0.00467 0.00762 -1.00522 D51 1.08367 0.00022 0.00319 0.00602 0.00916 1.09283 D52 -1.10167 0.00007 -0.00209 0.00519 0.00311 -1.09855 D53 2.97497 0.00011 -0.00240 0.01048 0.00814 2.98311 D54 0.93393 -0.00003 -0.00276 0.00607 0.00333 0.93726 D55 0.94848 0.00023 -0.00114 0.01324 0.01211 0.96059 D56 -1.25807 0.00027 -0.00145 0.01853 0.01713 -1.24094 D57 2.98408 0.00013 -0.00181 0.01412 0.01232 2.99640 D58 3.10504 -0.00013 -0.00176 0.00076 -0.00099 3.10404 D59 0.89849 -0.00008 -0.00207 0.00605 0.00403 0.90251 D60 -1.14255 -0.00022 -0.00243 0.00164 -0.00078 -1.14333 D61 1.09099 -0.00011 0.00191 -0.00870 -0.00680 1.08420 D62 -3.05473 -0.00025 0.00306 -0.01796 -0.01489 -3.06962 D63 -0.92918 -0.00001 0.00276 -0.01239 -0.00962 -0.93880 D64 -0.96086 -0.00024 0.00099 -0.01518 -0.01421 -0.97507 D65 1.17660 -0.00037 0.00213 -0.02443 -0.02230 1.15430 D66 -2.98103 -0.00014 0.00183 -0.01886 -0.01704 -2.99807 D67 -3.09313 -0.00007 0.00004 -0.00590 -0.00585 -3.09898 D68 -0.95566 -0.00021 0.00119 -0.01515 -0.01395 -0.96961 D69 1.16989 0.00002 0.00089 -0.00958 -0.00868 1.16121 D70 -2.72916 0.00028 0.01227 0.02245 0.03487 -2.69429 D71 0.86414 -0.00079 -0.01220 -0.04667 -0.05866 0.80548 D72 -0.68014 0.00049 0.01229 0.02943 0.04191 -0.63823 D73 2.91317 -0.00058 -0.01217 -0.03970 -0.05162 2.86155 D74 1.48255 0.00019 0.01387 0.01586 0.02985 1.51240 D75 -1.20733 -0.00087 -0.01059 -0.05327 -0.06368 -1.27101 D76 -1.10423 0.00000 -0.00055 -0.00092 -0.00144 -1.10567 D77 0.99239 -0.00003 -0.00086 -0.00061 -0.00144 0.99094 D78 3.03261 0.00001 -0.00051 -0.00026 -0.00074 3.03187 D79 3.10513 -0.00001 -0.00003 -0.00117 -0.00119 3.10394 D80 -1.08143 -0.00004 -0.00034 -0.00086 -0.00119 -1.08263 D81 0.95879 -0.00000 0.00002 -0.00051 -0.00049 0.95830 D82 0.95210 0.00002 -0.00027 -0.00156 -0.00182 0.95028 D83 3.04872 -0.00001 -0.00058 -0.00125 -0.00182 3.04690 D84 -1.19424 0.00003 -0.00022 -0.00090 -0.00112 -1.19536 D85 2.72429 0.00017 0.00281 0.01000 0.01281 2.73710 D86 -1.48360 0.00012 0.00206 0.00955 0.01161 -1.47198 D87 0.65034 0.00009 0.00198 0.00879 0.01077 0.66111 D88 -3.08262 -0.00000 0.00028 0.00311 0.00339 -3.07923 D89 1.08621 0.00005 0.00031 0.00317 0.00349 1.08971 D90 -0.95490 0.00001 0.00015 0.00338 0.00354 -0.95137 D91 1.07775 0.00008 0.00002 0.00534 0.00537 1.08312 D92 -1.03660 0.00013 0.00005 0.00540 0.00547 -1.03113 D93 -3.07772 0.00009 -0.00011 0.00561 0.00551 -3.07221 D94 -0.95823 0.00001 0.00074 0.00254 0.00328 -0.95495 D95 -3.07258 0.00006 0.00077 0.00260 0.00338 -3.06920 D96 1.16949 0.00002 0.00061 0.00282 0.00343 1.17291 D97 -1.05631 -0.00002 0.00015 -0.00302 -0.00288 -1.05919 D98 1.06465 -0.00009 -0.00009 -0.00549 -0.00560 1.05905 D99 -3.12692 -0.00005 -0.00074 -0.00326 -0.00400 -3.13092 D100 3.06527 0.00005 -0.00025 -0.00097 -0.00120 3.06407 D101 -1.10220 -0.00002 0.00022 -0.00129 -0.00108 -1.10328 D102 0.93416 -0.00001 0.00025 -0.00176 -0.00153 0.93263 D103 -1.09297 0.00005 -0.00070 -0.00072 -0.00140 -1.09436 D104 1.02275 -0.00002 -0.00023 -0.00103 -0.00128 1.02147 D105 3.05911 -0.00001 -0.00020 -0.00151 -0.00173 3.05738 D106 0.97699 0.00006 -0.00027 -0.00072 -0.00097 0.97602 D107 3.09271 -0.00001 0.00019 -0.00103 -0.00085 3.09185 D108 -1.15412 -0.00000 0.00022 -0.00151 -0.00130 -1.15542 D109 0.62768 -0.00003 -0.00179 -0.00313 -0.00491 0.62277 D110 -1.53441 -0.00007 -0.00138 -0.00341 -0.00480 -1.53921 D111 2.74279 -0.00004 -0.00164 -0.00367 -0.00530 2.73749 D112 1.13789 -0.00005 0.00105 -0.00579 -0.00477 1.13312 D113 -2.93986 -0.00004 0.00261 -0.01296 -0.01050 -2.95037 D114 -0.90045 -0.00000 0.00138 -0.00839 -0.00706 -0.90751 D115 -0.95317 -0.00016 0.00049 -0.00649 -0.00600 -0.95918 D116 1.25226 -0.00015 0.00206 -0.01366 -0.01174 1.24052 D117 -2.99151 -0.00012 0.00083 -0.00909 -0.00829 -2.99980 D118 -3.00975 -0.00006 0.00014 -0.00526 -0.00510 -3.01485 D119 -0.80432 -0.00005 0.00171 -0.01242 -0.01083 -0.81515 D120 1.23509 -0.00002 0.00047 -0.00786 -0.00738 1.22771 D121 -1.04284 -0.00007 0.00146 -0.00361 -0.00216 -1.04500 D122 1.05909 -0.00003 0.00144 -0.00211 -0.00069 1.05840 D123 -3.12681 -0.00006 0.00183 -0.00307 -0.00128 -3.12809 D124 -0.77151 -0.00024 0.00357 -0.01029 -0.00671 -0.77822 D125 -2.83995 0.00023 0.00144 -0.00314 -0.00171 -2.84166 D126 1.31705 -0.00014 -0.00169 -0.01159 -0.01332 1.30374 D127 -2.93413 -0.00026 0.00383 -0.00450 -0.00061 -2.93474 D128 1.28062 0.00020 0.00170 0.00265 0.00438 1.28500 D129 -0.84556 -0.00017 -0.00143 -0.00581 -0.00722 -0.85278 D130 1.29084 -0.00018 0.00462 -0.00666 -0.00203 1.28881 D131 -0.77759 0.00029 0.00249 0.00049 0.00296 -0.77463 D132 -2.90378 -0.00008 -0.00064 -0.00797 -0.00865 -2.91242 D133 0.43517 -0.00028 -0.01363 -0.02291 -0.03664 0.39853 D134 -3.06192 0.00075 0.01387 0.05110 0.06486 -2.99706 D135 2.48504 -0.00025 -0.01287 -0.02413 -0.03702 2.44802 D136 -1.01205 0.00078 0.01464 0.04988 0.06447 -0.94758 D137 -1.68303 -0.00047 -0.01025 -0.02567 -0.03597 -1.71900 D138 1.10307 0.00055 0.01725 0.04834 0.06553 1.16859 D139 -2.60338 0.00005 0.00380 0.00633 0.01015 -2.59323 D140 1.61877 -0.00001 0.00525 0.00937 0.01459 1.63336 D141 -0.47210 0.00038 0.00560 0.01495 0.02055 -0.45155 D142 -1.00414 -0.00005 0.00047 -0.00294 -0.00246 -1.00660 D143 -3.07428 0.00004 -0.00012 0.00585 0.00572 -3.06857 D144 1.10119 0.00010 -0.00058 0.00420 0.00362 1.10482 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.139722 0.001800 NO RMS Displacement 0.023739 0.001200 NO Predicted change in Energy=-4.256842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.121594 0.120769 0.690610 2 6 0 -0.754291 -1.285467 -1.193497 3 6 0 -3.298309 0.947739 -0.316030 4 6 0 0.766144 -0.450919 0.550015 5 6 0 -0.331410 -0.723948 1.587767 6 6 0 -1.686585 -0.634937 0.870746 7 6 0 -1.919223 0.791522 0.330506 8 6 0 -0.796127 1.023167 -0.689639 9 6 0 0.558111 0.967898 0.015272 10 6 0 1.704728 1.445033 -0.858298 11 6 0 0.627482 -1.500441 -0.562786 12 7 0 2.970684 1.088765 -0.204296 13 7 0 2.072234 -0.531421 1.178217 14 7 0 4.343422 -0.171258 1.138663 15 8 0 -1.738530 -1.544463 -0.224021 16 8 0 -0.883760 0.019490 -1.697886 17 8 0 -0.903154 -2.159100 -2.225363 18 8 0 -0.088224 -1.995504 2.144311 19 8 0 -1.788783 1.744112 1.358111 20 8 0 1.617096 2.830998 -0.961208 21 8 0 1.672403 -1.339829 -1.480806 22 8 0 -4.296661 1.030230 0.684342 23 1 0 -3.497383 0.142335 -1.020432 24 1 0 -3.316950 1.895773 -0.854498 25 1 0 -0.290347 0.049233 2.355129 26 1 0 -2.477668 -0.933840 1.557257 27 1 0 -0.923145 1.979146 -1.192972 28 1 0 0.519669 1.650426 0.865011 29 1 0 1.682876 0.974775 -1.840044 30 1 0 0.636012 -2.498947 -0.121646 31 1 0 5.145959 0.356661 0.849783 32 1 0 -0.500554 -2.049679 3.006251 33 1 0 -2.659242 1.830326 1.761523 34 1 0 1.950813 3.117405 -1.811736 35 1 0 1.539812 -1.955137 -2.204038 36 1 0 -4.618289 0.153392 0.892904 37 1 0 -1.699451 -1.933823 -2.714539 38 1 0 2.225792 -1.325101 1.780971 39 1 0 3.802975 1.467376 -0.625049 40 1 0 4.491061 -0.894758 1.817820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.533193 0.000000 3 C 6.550752 3.497025 0.000000 4 C 2.427908 2.459274 4.384753 0.000000 5 C 3.666288 2.868722 3.901470 1.534959 0.000000 6 C 4.870536 2.356579 2.551657 2.480446 1.535755 7 C 5.097981 2.827284 1.531108 2.966991 2.529526 8 C 4.250640 2.363348 2.531046 2.479992 2.907739 9 C 2.783011 2.874226 3.870678 1.530447 2.475142 10 C 2.481995 3.689819 5.056851 2.541441 3.851438 11 C 3.227990 1.534049 4.633175 1.535920 2.479374 12 N 1.326894 4.526692 6.271575 2.792778 4.171480 13 N 1.328257 3.766014 5.767445 1.451547 2.445875 14 N 1.333753 5.715515 7.859029 3.636156 4.728764 15 O 5.218271 1.405593 2.941504 2.840486 2.436351 16 O 4.664550 1.405020 2.932784 2.827813 3.413694 17 O 5.468025 1.360200 4.362886 3.661579 4.114185 18 O 4.110327 3.476890 5.002060 2.378543 1.409161 19 O 5.214652 4.093803 2.390738 3.463933 2.875412 20 O 3.512457 4.756334 5.303219 3.711992 4.788693 21 O 2.991413 2.444248 5.594431 2.394932 3.716277 22 O 7.473798 4.630024 1.415717 5.276727 4.429056 23 H 6.836591 3.097277 1.088342 4.582130 4.192438 24 H 6.855132 4.099076 1.090442 4.914394 4.662729 25 H 3.796982 3.819610 4.121922 2.150526 1.090110 26 H 5.763246 3.265015 2.779027 3.430753 2.156713 27 H 4.833358 3.268977 2.733905 3.434663 3.922929 28 H 3.023289 3.805246 4.057781 2.139071 2.623807 29 H 3.033718 3.386222 5.209180 2.930082 4.323528 30 H 3.701458 2.134090 5.234148 2.159278 2.647379 31 H 2.044269 6.456356 8.544833 4.463723 5.631510 32 H 4.815910 4.276247 5.277262 3.192751 1.948916 33 H 6.122703 4.697782 2.345974 4.290117 3.460247 34 H 4.075817 5.204333 5.873489 4.440072 5.614370 35 H 3.897487 2.594718 5.949679 3.232034 4.403985 36 H 7.742594 4.621024 1.958278 5.429077 4.430563 37 H 6.249708 1.904536 4.075855 4.351490 4.673881 38 H 2.020368 4.210692 6.330791 2.100005 2.634007 39 H 2.002146 5.354433 7.126974 3.779282 5.176059 40 H 2.043853 6.060891 8.283863 3.959713 4.830975 6 7 8 9 10 6 C 0.000000 7 C 1.542973 0.000000 8 C 2.444796 1.534829 0.000000 9 C 2.887833 2.503530 1.527715 0.000000 10 C 4.337843 3.869542 2.541789 1.518392 0.000000 11 C 2.856400 3.540730 2.900233 2.536072 3.150175 12 N 5.081046 4.928038 3.798516 2.425557 1.468772 13 N 3.772794 4.289583 3.759404 2.427543 2.861612 14 N 6.053740 6.387549 5.584290 4.109533 3.682792 15 O 1.424236 2.407691 2.774464 3.412298 4.603849 16 O 2.769599 2.404702 1.425346 2.431744 3.072028 17 O 3.538747 4.033737 3.535072 4.115077 4.653998 18 O 2.455172 3.796045 4.200568 3.705713 4.905878 19 O 2.430606 1.407272 2.387133 2.813118 4.148076 20 O 5.126701 4.281767 3.027481 2.355016 1.392540 21 O 4.160466 4.552284 3.507612 2.967407 2.853773 22 O 3.101617 2.415449 3.760534 4.901056 6.210352 23 H 2.731245 2.176481 2.860433 4.266295 5.365191 24 H 3.469733 2.139450 2.672670 4.078424 5.041868 25 H 2.149643 2.702467 3.236506 2.653065 4.031711 26 H 1.089244 2.189441 3.421403 3.900036 5.383901 27 H 3.416900 2.173386 1.087830 2.162543 2.702406 28 H 3.176551 2.640379 2.131128 1.090586 2.101510 29 H 4.614415 4.209511 2.733355 2.169641 1.088781 30 H 3.139081 4.190567 3.844336 3.470422 4.152083 31 H 6.904156 7.097573 6.174337 4.703017 3.993015 32 H 2.822861 4.152669 4.815532 4.378641 5.657829 33 H 2.795902 1.916912 3.182907 3.760922 5.104523 34 H 5.874219 4.997610 3.631888 3.146102 1.940728 35 H 4.648319 5.092443 4.076802 3.799106 3.660515 36 H 3.035925 2.829922 4.227277 5.313076 6.686972 37 H 3.813337 4.092444 3.695944 4.579130 5.143027 38 H 4.075725 4.874945 4.555246 3.340164 3.861463 39 H 6.065674 5.840669 4.620956 3.344941 2.111290 40 H 6.255219 6.793186 6.157933 4.710282 4.516622 11 12 13 14 15 11 C 0.000000 12 N 3.510427 0.000000 13 N 2.461178 2.311613 0.000000 14 N 4.297658 2.296869 2.299908 0.000000 15 O 2.390546 5.395459 4.185026 6.382220 0.000000 16 O 2.425385 4.269766 4.160934 5.950280 2.312760 17 O 2.353899 5.444260 4.804855 6.541770 2.254108 18 O 2.843536 4.938177 2.782886 4.896803 2.921633 19 O 4.478315 5.052041 4.485294 6.428121 3.649711 20 O 4.460878 2.332486 4.011252 4.566821 5.563122 21 O 1.400149 3.035306 2.807809 3.919377 3.640859 22 O 5.675104 7.321708 6.576131 8.735045 3.741417 23 H 4.463481 6.587693 6.025665 8.138689 2.563811 24 H 5.213243 6.372469 6.250320 8.180868 3.837204 25 H 3.429013 4.273828 2.702604 4.795854 3.359928 26 H 3.802312 6.072771 4.583364 6.876338 2.022903 27 H 3.861230 4.114871 4.571408 6.147966 3.744268 28 H 3.460952 2.732463 2.696111 4.244350 4.061129 29 H 2.978579 2.084974 3.395603 4.155068 4.545779 30 H 1.091647 4.281262 2.761075 4.555371 2.561243 31 H 5.085353 2.525645 3.216262 1.003103 7.222432 32 H 3.783141 5.675116 3.502293 5.520911 3.496067 33 H 5.224842 6.009195 5.320241 7.309692 4.022350 34 H 4.963424 2.781973 4.718950 5.024413 6.153463 35 H 1.932046 3.913017 3.708111 4.713396 3.851837 36 H 5.689666 7.724719 6.731528 8.970956 3.524662 37 H 3.198824 6.103074 5.598739 7.380387 2.521073 38 H 2.842277 3.212927 1.008376 2.495650 4.447916 39 H 4.346903 1.006522 3.200378 2.467364 6.319832 40 H 4.578360 3.214788 2.528206 1.003246 6.587794 16 17 18 19 20 16 O 0.000000 17 O 2.241621 0.000000 18 O 4.410845 4.448025 0.000000 19 O 3.623880 5.372215 4.182671 0.000000 20 O 3.834260 5.731564 5.987276 4.261521 0.000000 21 O 2.903247 2.803403 4.083037 5.435987 4.203432 22 O 4.283048 5.491276 5.384935 2.693148 6.397118 23 H 2.702788 3.671307 5.119407 3.338034 5.778435 24 H 3.186244 4.914029 5.878738 2.693312 5.023031 25 H 4.096334 5.121834 2.065490 2.472240 4.730184 26 H 3.747711 4.276515 2.679778 2.772300 6.106043 27 H 2.024041 4.265128 5.256652 2.704181 2.689272 28 H 3.346342 5.107576 3.911387 2.362387 2.435809 29 H 2.742334 4.081323 5.275835 4.782519 2.054810 30 H 3.337179 2.628717 2.431570 5.106158 5.484131 31 H 6.554526 7.237220 5.882614 7.090420 4.674923 32 H 5.153369 5.248224 0.957023 4.332292 6.636729 33 H 4.289403 5.907168 4.625325 0.963262 5.167366 34 H 4.200576 6.013129 6.778629 5.091015 0.957494 35 H 3.166866 2.451559 4.643304 6.119877 4.945471 36 H 4.547178 5.373401 5.167713 3.279163 7.034722 37 H 2.348268 0.961317 5.119402 5.488320 6.064418 38 H 4.855892 5.151366 2.436416 5.071064 5.016295 39 H 5.021239 6.153047 5.899349 5.939467 2.598180 40 H 6.487275 6.858822 4.721026 6.827254 5.464789 21 22 23 24 25 21 O 0.000000 22 O 6.777520 0.000000 23 H 5.397726 2.081696 0.000000 24 H 5.979551 2.019165 1.770489 0.000000 25 H 4.527282 4.450218 4.657055 4.782441 0.000000 26 H 5.159239 2.815721 2.973626 3.811517 2.527332 27 H 4.223188 3.975596 3.167072 2.419053 4.088278 28 H 3.971559 4.859457 4.686783 4.211478 2.332466 29 H 2.342340 6.490798 5.310349 5.178590 4.727548 30 H 2.065182 6.118494 4.986897 5.956218 3.672298 31 H 4.513903 9.468059 8.845960 8.768937 5.649248 32 H 5.035803 5.411796 5.477234 6.197101 2.207619 33 H 6.271024 2.116982 3.360219 2.698227 3.022635 34 H 4.478165 7.043979 6.257799 5.491631 5.639081 35 H 0.958774 7.163769 5.583337 6.343414 5.305939 36 H 6.887453 0.956968 2.217522 2.789765 4.569468 37 H 3.639275 5.204181 3.226917 4.554323 5.623132 38 H 3.308420 7.020867 6.538804 6.931213 2.923937 39 H 3.626576 8.216429 7.430161 7.136491 5.258124 40 H 4.361634 9.067216 8.540871 8.711680 4.903231 26 27 28 29 30 26 H 0.000000 27 H 4.297184 0.000000 28 H 4.017669 2.534770 0.000000 29 H 5.700403 2.866846 3.021072 0.000000 30 H 3.868240 4.861278 4.266652 4.014419 0.000000 31 H 7.764381 6.606007 4.803813 4.428338 5.425661 32 H 2.693262 5.834680 4.395059 6.115657 3.358178 33 H 2.777644 3.430047 3.307805 5.705895 5.757397 34 H 6.882888 3.152481 3.371227 2.159503 6.010700 35 H 5.597369 4.750473 4.843536 2.955900 2.334297 36 H 2.491123 4.619345 5.351682 6.917250 5.972594 37 H 4.455763 4.269560 5.530326 4.545857 3.535087 38 H 4.725005 5.447769 3.550155 4.323880 2.743222 39 H 7.069284 4.787552 3.610247 2.492727 5.100469 40 H 6.973708 6.829188 4.812251 4.976045 4.603950 31 32 33 34 35 31 H 0.000000 32 H 6.505685 0.000000 33 H 7.995256 4.611260 0.000000 34 H 4.991427 7.478031 5.973053 0.000000 35 H 5.260659 5.596352 6.905611 5.104263 0.000000 36 H 9.766459 5.125963 2.721116 7.697633 7.208270 37 H 8.050487 5.846214 5.926647 6.297172 3.279312 38 H 3.496114 3.075596 5.815553 5.720053 4.092409 39 H 2.283073 6.639004 6.898385 2.749786 4.396442 40 H 1.712319 5.259508 7.652194 5.976954 5.099962 36 37 38 39 40 36 H 0.000000 37 H 5.088194 0.000000 38 H 7.058048 5.998973 0.000000 39 H 8.657276 6.797853 4.009285 0.000000 40 H 9.215982 7.742374 2.306078 3.467094 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.103616 0.158975 -0.644329 2 6 0 0.787993 -1.283613 1.178899 3 6 0 3.334502 0.938432 0.280570 4 6 0 -0.750270 -0.428724 -0.538931 5 6 0 0.331426 -0.702521 -1.593003 6 6 0 1.696672 -0.626597 -0.893803 7 6 0 1.945857 0.795030 -0.348232 8 6 0 0.838115 1.027717 0.688332 9 6 0 -0.525811 0.985453 0.001430 10 6 0 -1.657440 1.464661 0.893220 11 6 0 -0.603509 -1.485848 0.565605 12 7 0 -2.934373 1.120532 0.254231 13 7 0 -2.065186 -0.496995 -1.149932 14 7 0 -4.333238 -0.122449 -1.077603 15 8 0 1.757396 -1.543062 0.194707 16 8 0 0.932746 0.017399 1.689288 17 8 0 0.945013 -2.164430 2.203423 18 8 0 0.072485 -1.969085 -2.153808 19 8 0 1.807830 1.754656 -1.368271 20 8 0 -1.559389 2.849382 1.003221 21 8 0 -1.634922 -1.324076 1.498577 22 8 0 4.319829 1.020553 -0.732663 23 1 0 3.537770 0.127505 0.977396 24 1 0 3.366568 1.883042 0.824395 25 1 0 0.285095 0.075548 -2.355106 26 1 0 2.476485 -0.926422 -1.592694 27 1 0 0.978125 1.979787 1.195612 28 1 0 -0.494345 1.672861 -0.844655 29 1 0 -1.625458 0.988326 1.871753 30 1 0 -0.624485 -2.481584 0.118659 31 1 0 -5.128356 0.408870 -0.774776 32 1 0 0.472826 -2.020687 -3.021539 33 1 0 2.673330 1.837704 -1.782863 34 1 0 -1.879764 3.132770 1.859869 35 1 0 -1.496636 -1.944601 2.216264 36 1 0 4.632895 0.142941 -0.950781 37 1 0 1.749268 -1.947260 2.683153 38 1 0 -2.232011 -1.285999 -1.755295 39 1 0 -3.758443 1.501940 0.688425 40 1 0 -4.494714 -0.840849 -1.759020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4773008 0.2594601 0.2427176 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2280.5850271579 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2280.5452091326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55322 LenP2D= 114266. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.43D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000265 -0.000836 -0.001862 Ang= -0.24 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18007500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2442. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1644 1148. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2442. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1707 1251. Error on total polarization charges = 0.00743 SCF Done: E(RwB97XD) = -1196.07468352 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55322 LenP2D= 114266. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008032626 0.000117223 0.003231971 2 6 0.000389036 -0.000205186 0.000140626 3 6 0.000043329 0.000133713 -0.000187173 4 6 0.001279605 0.000316373 0.001799169 5 6 0.000146693 -0.000010909 -0.000251083 6 6 0.000184620 -0.000052179 -0.000053054 7 6 0.000114496 0.000022534 -0.000073183 8 6 0.000050437 0.000075362 -0.000059856 9 6 -0.000507013 -0.000326575 -0.000218283 10 6 0.001162366 0.000349826 0.000771840 11 6 -0.000600667 0.000444838 -0.000026904 12 7 -0.002609624 -0.000221851 -0.003146660 13 7 -0.003748156 -0.002336258 -0.001991565 14 7 -0.002037579 -0.000325132 -0.000740898 15 8 -0.000233414 0.000026930 -0.000012718 16 8 -0.000245318 0.000188970 -0.000009882 17 8 -0.000060321 -0.000215239 -0.000316298 18 8 0.000304502 -0.000032830 0.000030070 19 8 -0.000012592 -0.000025556 0.000119131 20 8 0.000381738 0.001081193 -0.000210381 21 8 -0.000199152 -0.001484183 -0.000393883 22 8 0.000040921 -0.000095351 0.000246785 23 1 0.000039849 -0.000066568 0.000035608 24 1 -0.000040864 -0.000035573 -0.000098222 25 1 0.000196288 0.000124528 -0.000010582 26 1 -0.000082363 0.000022412 -0.000039403 27 1 0.000027724 0.000080536 0.000092539 28 1 0.000035744 0.000102561 -0.000026162 29 1 -0.000242779 0.000376997 0.000369603 30 1 0.000120138 -0.000089897 -0.000078894 31 1 -0.000530035 0.000523010 -0.000308233 32 1 -0.000177813 -0.000054375 -0.000113624 33 1 -0.000015977 0.000014934 -0.000029213 34 1 -0.000298661 -0.000046481 0.000036080 35 1 0.000015012 -0.000089537 -0.000009720 36 1 -0.000061491 0.000006228 -0.000109859 37 1 -0.000048841 -0.000016379 0.000056390 38 1 0.000248501 0.001012574 0.000662902 39 1 -0.000145401 0.000665870 0.000956432 40 1 -0.000915564 0.000043448 -0.000033412 ------------------------------------------------------------------- Cartesian Forces: Max 0.008032626 RMS 0.001071390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003607242 RMS 0.000442146 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.46D-04 DEPred=-4.26D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.2253D+00 7.7343D-01 Trust test= 1.05D+00 RLast= 2.58D-01 DXMaxT set to 7.73D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00363 0.00492 0.00966 0.01192 0.01273 Eigenvalues --- 0.01447 0.01454 0.01528 0.01548 0.01573 Eigenvalues --- 0.01593 0.01614 0.01669 0.02007 0.02160 Eigenvalues --- 0.02344 0.03003 0.03114 0.03210 0.03220 Eigenvalues --- 0.03714 0.04166 0.04367 0.04495 0.04755 Eigenvalues --- 0.04950 0.05019 0.05038 0.05176 0.05410 Eigenvalues --- 0.05597 0.05697 0.05854 0.05944 0.06066 Eigenvalues --- 0.06113 0.06234 0.06470 0.06604 0.06901 Eigenvalues --- 0.07050 0.07610 0.07771 0.08119 0.08642 Eigenvalues --- 0.09052 0.09918 0.10447 0.11042 0.11339 Eigenvalues --- 0.11404 0.11942 0.12620 0.13805 0.14107 Eigenvalues --- 0.14752 0.15169 0.15755 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16042 Eigenvalues --- 0.16374 0.16717 0.18258 0.22054 0.22420 Eigenvalues --- 0.23627 0.25201 0.26056 0.26437 0.26543 Eigenvalues --- 0.26912 0.27572 0.27919 0.29377 0.29427 Eigenvalues --- 0.29669 0.34543 0.34736 0.34743 0.34757 Eigenvalues --- 0.34784 0.34805 0.35015 0.35035 0.35536 Eigenvalues --- 0.35982 0.39001 0.39785 0.40223 0.41194 Eigenvalues --- 0.42759 0.43629 0.44169 0.44283 0.45304 Eigenvalues --- 0.46414 0.46708 0.47620 0.47721 0.50641 Eigenvalues --- 0.51436 0.52078 0.54903 0.55297 0.55847 Eigenvalues --- 0.56168 0.56268 0.56282 0.71455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.92483938D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89600 -0.89600 Iteration 1 RMS(Cart)= 0.02816467 RMS(Int)= 0.00073697 Iteration 2 RMS(Cart)= 0.00084406 RMS(Int)= 0.00050728 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00050728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50747 0.00210 -0.00372 0.00175 -0.00187 2.50560 R2 2.51004 0.00256 -0.00670 0.00296 -0.00371 2.50633 R3 2.52043 -0.00361 0.01143 -0.00461 0.00681 2.52724 R4 2.89893 -0.00005 0.00073 -0.00144 -0.00070 2.89823 R5 2.65618 -0.00020 0.00004 -0.00040 -0.00035 2.65583 R6 2.65510 0.00065 -0.00017 0.00136 0.00110 2.65620 R7 2.57040 0.00036 -0.00148 0.00089 -0.00059 2.56981 R8 2.89338 0.00003 0.00070 -0.00012 0.00057 2.89395 R9 2.67532 0.00010 -0.00067 0.00029 -0.00038 2.67493 R10 2.05667 0.00002 0.00001 0.00008 0.00010 2.05676 R11 2.06064 0.00002 0.00011 0.00003 0.00014 2.06078 R12 2.90065 -0.00036 0.00032 -0.00181 -0.00152 2.89914 R13 2.89213 0.00072 -0.00302 0.00385 0.00066 2.89278 R14 2.90247 0.00138 -0.00216 0.00599 0.00386 2.90632 R15 2.74303 -0.00118 0.00350 -0.00269 0.00076 2.74379 R16 2.90216 0.00001 -0.00046 0.00325 0.00279 2.90495 R17 2.66293 0.00006 -0.00121 0.00026 -0.00095 2.66198 R18 2.06001 0.00009 -0.00000 0.00025 0.00025 2.06026 R19 2.91580 -0.00019 0.00048 -0.00033 0.00026 2.91606 R20 2.69142 -0.00041 -0.00084 -0.00022 -0.00105 2.69037 R21 2.05837 0.00003 0.00004 0.00002 0.00006 2.05844 R22 2.90041 -0.00014 0.00062 -0.00112 -0.00048 2.89993 R23 2.65936 0.00006 -0.00040 0.00010 -0.00030 2.65906 R24 2.88696 0.00009 0.00276 -0.00185 0.00089 2.88785 R25 2.69351 0.00054 -0.00192 0.00114 -0.00082 2.69270 R26 2.05570 0.00002 0.00017 0.00001 0.00018 2.05588 R27 2.86935 0.00027 0.00077 0.00037 0.00115 2.87049 R28 2.06091 0.00004 -0.00008 0.00009 0.00001 2.06092 R29 2.77558 -0.00078 0.00512 -0.00177 0.00343 2.77901 R30 2.63152 0.00103 -0.00777 0.00372 -0.00405 2.62747 R31 2.05750 -0.00049 0.00083 -0.00213 -0.00130 2.05620 R32 2.64590 -0.00006 -0.00092 -0.00006 -0.00098 2.64492 R33 2.06291 0.00006 -0.00006 0.00009 0.00003 2.06294 R34 1.90205 -0.00027 -0.00180 -0.00007 -0.00187 1.90018 R35 1.90555 -0.00036 -0.00168 -0.00015 -0.00183 1.90372 R36 1.89559 -0.00006 -0.00150 0.00043 -0.00107 1.89452 R37 1.89586 -0.00019 -0.00168 0.00037 -0.00131 1.89455 R38 1.81663 0.00000 -0.00029 0.00017 -0.00011 1.81651 R39 1.80851 -0.00002 -0.00010 0.00007 -0.00002 1.80849 R40 1.82030 0.00000 0.00001 0.00005 0.00006 1.82037 R41 1.80940 -0.00014 -0.00021 -0.00012 -0.00033 1.80908 R42 1.81182 0.00006 -0.00021 0.00023 0.00002 1.81185 R43 1.80841 -0.00001 -0.00012 0.00002 -0.00009 1.80831 A1 2.11290 -0.00163 0.00298 -0.00261 0.00049 2.11339 A2 2.08344 0.00159 -0.00237 0.00339 0.00074 2.08418 A3 2.08622 0.00004 0.00056 -0.00111 -0.00082 2.08539 A4 1.89793 0.00002 0.00216 -0.00505 -0.00287 1.89505 A5 1.93987 0.00018 -0.00270 0.00285 0.00010 1.93997 A6 1.89702 -0.00007 0.00001 0.00074 0.00076 1.89778 A7 1.93288 -0.00013 0.00024 0.00099 0.00124 1.93412 A8 1.90525 -0.00018 0.00023 -0.00051 -0.00029 1.90496 A9 1.89033 0.00017 0.00009 0.00098 0.00107 1.89140 A10 1.92063 -0.00010 -0.00016 -0.00060 -0.00076 1.91987 A11 1.94180 -0.00004 -0.00055 -0.00073 -0.00128 1.94052 A12 1.88875 0.00009 0.00056 0.00075 0.00131 1.89005 A13 1.95139 0.00002 0.00021 -0.00047 -0.00026 1.95113 A14 1.86108 0.00007 0.00034 0.00118 0.00152 1.86259 A15 1.89721 -0.00002 -0.00035 0.00000 -0.00034 1.89687 A16 1.87961 -0.00009 0.00451 -0.00928 -0.00469 1.87492 A17 1.87940 -0.00030 0.00686 -0.01151 -0.00462 1.87479 A18 1.91870 -0.00004 0.00049 -0.00144 -0.00102 1.91768 A19 1.94771 0.00032 -0.00543 0.01565 0.01009 1.95781 A20 1.90174 -0.00018 0.00098 0.00070 0.00162 1.90336 A21 1.93574 0.00029 -0.00692 0.00521 -0.00167 1.93406 A22 1.88074 0.00013 -0.00158 0.00071 -0.00090 1.87983 A23 1.87981 -0.00007 -0.00012 -0.00163 -0.00172 1.87810 A24 1.89950 -0.00013 0.00128 -0.00130 -0.00003 1.89947 A25 1.97032 0.00002 0.00162 0.00024 0.00189 1.97221 A26 1.89736 -0.00002 -0.00182 0.00111 -0.00072 1.89664 A27 1.93424 0.00007 0.00061 0.00076 0.00136 1.93560 A28 1.92847 -0.00004 -0.00232 0.00355 0.00121 1.92968 A29 1.93270 0.00009 -0.00124 0.00295 0.00172 1.93441 A30 1.90785 0.00012 0.00112 0.00009 0.00120 1.90905 A31 1.89204 0.00000 0.00186 -0.00401 -0.00215 1.88989 A32 1.94428 -0.00006 0.00012 -0.00149 -0.00135 1.94294 A33 1.85744 -0.00011 0.00055 -0.00126 -0.00072 1.85672 A34 1.95840 -0.00011 -0.00029 -0.00063 -0.00091 1.95750 A35 1.94231 -0.00003 -0.00016 -0.00048 -0.00063 1.94168 A36 1.89945 0.00009 0.00009 0.00077 0.00085 1.90029 A37 1.83581 0.00016 0.00041 -0.00043 -0.00007 1.83574 A38 1.93494 -0.00005 0.00030 0.00002 0.00033 1.93527 A39 1.89163 -0.00007 -0.00036 0.00075 0.00042 1.89205 A40 1.91400 -0.00006 0.00109 -0.00449 -0.00341 1.91059 A41 1.89536 -0.00019 0.00075 -0.00024 0.00051 1.89587 A42 1.93342 -0.00007 -0.00087 -0.00038 -0.00120 1.93222 A43 1.93416 0.00032 -0.00084 0.00327 0.00239 1.93655 A44 1.92708 -0.00011 0.00010 -0.00040 -0.00029 1.92679 A45 1.85911 0.00012 -0.00029 0.00249 0.00217 1.86129 A46 1.89152 -0.00024 -0.00227 0.00086 -0.00141 1.89011 A47 1.97109 0.00060 -0.00205 0.01147 0.00921 1.98030 A48 1.88887 -0.00003 0.00279 -0.00487 -0.00204 1.88683 A49 1.97422 -0.00006 -0.00097 0.00457 0.00354 1.97776 A50 1.88139 0.00018 -0.00008 -0.00392 -0.00404 1.87735 A51 1.85274 -0.00048 0.00301 -0.00946 -0.00625 1.84649 A52 1.89492 -0.00016 -0.00297 -0.00039 -0.00316 1.89176 A53 1.88362 0.00011 0.00288 0.00021 0.00318 1.88680 A54 1.94753 -0.00004 0.00341 -0.00165 0.00150 1.94904 A55 1.90558 0.00003 -0.00374 0.00142 -0.00241 1.90317 A56 1.89023 0.00019 -0.00493 0.00221 -0.00275 1.88749 A57 1.94118 -0.00013 0.00510 -0.00173 0.00336 1.94454 A58 1.85818 -0.00026 -0.00147 0.00104 -0.00047 1.85770 A59 1.96771 -0.00033 -0.00249 0.00347 0.00094 1.96864 A60 1.87692 0.00020 0.00219 -0.00498 -0.00280 1.87412 A61 1.90634 0.00099 -0.00587 0.01573 0.00988 1.91621 A62 1.90872 -0.00004 0.00149 -0.00443 -0.00294 1.90578 A63 1.94341 -0.00055 0.00606 -0.01085 -0.00477 1.93863 A64 2.18375 0.00079 0.00440 0.00505 0.00648 2.19024 A65 2.05139 -0.00051 0.01223 0.00010 0.00888 2.06027 A66 2.02121 -0.00013 0.00649 0.00101 0.00397 2.02518 A67 2.12322 0.00084 0.00788 0.00584 0.01074 2.13396 A68 2.07784 -0.00069 0.01641 0.00026 0.01342 2.09126 A69 2.02569 0.00014 0.00567 0.00467 0.00678 2.03247 A70 2.11875 -0.00044 -0.00071 -0.00176 -0.00261 2.11614 A71 2.11779 -0.00064 -0.00071 -0.00281 -0.00366 2.11413 A72 2.04514 0.00106 0.00065 0.00424 0.00474 2.04988 A73 1.96813 0.00018 0.00166 -0.00166 -0.00002 1.96811 A74 1.97622 -0.00012 -0.00059 0.00228 0.00171 1.97793 A75 1.90304 -0.00005 -0.00041 0.00038 -0.00003 1.90302 A76 1.90968 -0.00005 0.00009 0.00000 0.00009 1.90977 A77 1.85734 -0.00002 -0.00017 0.00002 -0.00016 1.85718 A78 1.91922 0.00002 0.00029 0.00106 0.00135 1.92058 A79 1.89416 -0.00004 -0.00068 0.00039 -0.00029 1.89387 A80 1.91518 -0.00006 0.00018 -0.00017 0.00001 1.91519 D1 -0.12524 0.00034 0.07705 0.00165 0.07878 -0.04646 D2 -3.00887 -0.00036 -0.01423 -0.02749 -0.04226 -3.05112 D3 3.05459 0.00039 0.05122 0.01175 0.06327 3.11786 D4 0.17096 -0.00031 -0.04007 -0.01740 -0.05777 0.11319 D5 0.25612 -0.00025 -0.07872 -0.00298 -0.08186 0.17426 D6 3.02918 0.00066 0.00476 0.03179 0.03738 3.06656 D7 -2.92376 -0.00026 -0.05295 -0.01299 -0.06631 -2.99007 D8 -0.15071 0.00065 0.03053 0.02178 0.05294 -0.09777 D9 0.05627 0.00011 0.02315 -0.00131 0.02171 0.07798 D10 3.13728 -0.00016 0.00440 -0.00770 -0.00343 3.13385 D11 -3.04768 0.00020 -0.00238 0.00866 0.00642 -3.04126 D12 0.03333 -0.00007 -0.02113 0.00228 -0.01872 0.01461 D13 -1.11263 -0.00006 0.00735 -0.01411 -0.00671 -1.11934 D14 3.08056 -0.00091 0.01701 -0.03615 -0.01911 3.06144 D15 0.93164 -0.00014 0.00943 -0.02117 -0.01173 0.91991 D16 1.01949 -0.00009 0.00736 -0.01442 -0.00701 1.01248 D17 -1.07050 -0.00095 0.01702 -0.03646 -0.01942 -1.08993 D18 3.06376 -0.00017 0.00943 -0.02148 -0.01203 3.05173 D19 3.09827 0.00019 0.00585 -0.01103 -0.00515 3.09312 D20 1.00827 -0.00067 0.01551 -0.03306 -0.01756 0.99071 D21 -1.14065 0.00010 0.00792 -0.01809 -0.01017 -1.15082 D22 1.11580 0.00010 0.00047 -0.00014 0.00030 1.11610 D23 -1.02056 -0.00005 0.00225 -0.00098 0.00129 -1.01928 D24 -3.10028 -0.00007 0.00186 -0.00247 -0.00061 -3.10089 D25 -1.09862 -0.00018 0.00006 -0.00349 -0.00341 -1.10203 D26 1.01310 -0.00012 0.00113 -0.00729 -0.00614 1.00696 D27 3.10179 -0.00031 0.00161 -0.00671 -0.00508 3.09671 D28 -2.97897 -0.00018 -0.00155 -0.00497 -0.00649 -2.98546 D29 1.23654 -0.00006 -0.00428 0.00098 -0.00330 1.23324 D30 -0.86941 0.00010 -0.00476 -0.00051 -0.00528 -0.87469 D31 1.31892 -0.00012 0.00597 -0.00283 0.00316 1.32208 D32 -2.91246 -0.00000 0.00620 -0.00411 0.00207 -2.91039 D33 -0.82906 -0.00005 0.00572 -0.00298 0.00275 -0.82631 D34 -0.85379 -0.00004 0.00621 -0.00128 0.00495 -0.84884 D35 1.19802 0.00007 0.00643 -0.00255 0.00386 1.20188 D36 -3.00177 0.00003 0.00596 -0.00142 0.00454 -2.99723 D37 -2.93696 -0.00004 0.00660 -0.00132 0.00531 -2.93165 D38 -0.88515 0.00007 0.00683 -0.00259 0.00422 -0.88093 D39 1.19825 0.00003 0.00636 -0.00146 0.00489 1.20315 D40 -1.57248 -0.00000 -0.00996 -0.00237 -0.01233 -1.58481 D41 0.59468 -0.00011 -0.01063 -0.00409 -0.01472 0.57996 D42 2.66609 -0.00009 -0.01073 -0.00361 -0.01434 2.65175 D43 1.07766 0.00009 0.00180 0.00251 0.00425 1.08192 D44 -3.07496 0.00014 0.00275 0.00227 0.00501 -3.06995 D45 -0.97691 0.00011 0.00414 0.00150 0.00563 -0.97128 D46 -1.02506 -0.00007 0.00196 -0.00449 -0.00255 -1.02761 D47 1.10550 -0.00002 0.00291 -0.00474 -0.00180 1.10371 D48 -3.07963 -0.00005 0.00430 -0.00551 -0.00118 -3.08081 D49 -3.13578 -0.00020 0.00587 -0.00291 0.00289 -3.13289 D50 -1.00522 -0.00015 0.00683 -0.00315 0.00364 -1.00158 D51 1.09283 -0.00018 0.00821 -0.00392 0.00426 1.09709 D52 -1.09855 -0.00011 0.00279 -0.01333 -0.01050 -1.10905 D53 2.98311 -0.00029 0.00729 -0.02820 -0.02075 2.96235 D54 0.93726 -0.00004 0.00298 -0.02012 -0.01711 0.92015 D55 0.96059 -0.00035 0.01085 -0.02413 -0.01329 0.94730 D56 -1.24094 -0.00053 0.01535 -0.03901 -0.02354 -1.26448 D57 2.99640 -0.00028 0.01104 -0.03092 -0.01990 2.97650 D58 3.10404 0.00009 -0.00089 -0.00668 -0.00750 3.09654 D59 0.90251 -0.00009 0.00361 -0.02155 -0.01775 0.88476 D60 -1.14333 0.00017 -0.00070 -0.01347 -0.01411 -1.15744 D61 1.08420 0.00012 -0.00609 0.01421 0.00811 1.09231 D62 -3.06962 0.00012 -0.01334 0.02792 0.01460 -3.05501 D63 -0.93880 0.00004 -0.00862 0.02170 0.01310 -0.92571 D64 -0.97507 0.00023 -0.01273 0.02368 0.01094 -0.96413 D65 1.15430 0.00024 -0.01998 0.03739 0.01744 1.17174 D66 -2.99807 0.00015 -0.01527 0.03117 0.01593 -2.98214 D67 -3.09898 0.00004 -0.00525 0.00830 0.00300 -3.09598 D68 -0.96961 0.00005 -0.01249 0.02200 0.00949 -0.96012 D69 1.16121 -0.00004 -0.00778 0.01578 0.00798 1.16919 D70 -2.69429 0.00051 0.03124 0.02657 0.05812 -2.63617 D71 0.80548 -0.00020 -0.05256 -0.00634 -0.05864 0.74684 D72 -0.63823 0.00027 0.03755 0.01490 0.05281 -0.58542 D73 2.86155 -0.00044 -0.04625 -0.01801 -0.06396 2.79759 D74 1.51240 0.00074 0.02674 0.03850 0.06553 1.57792 D75 -1.27101 0.00003 -0.05706 0.00559 -0.05124 -1.32225 D76 -1.10567 0.00005 -0.00129 0.00196 0.00072 -1.10496 D77 0.99094 0.00008 -0.00129 0.00119 -0.00006 0.99088 D78 3.03187 0.00007 -0.00067 0.00143 0.00080 3.03266 D79 3.10394 0.00004 -0.00107 0.00336 0.00231 3.10625 D80 -1.08263 0.00007 -0.00107 0.00259 0.00153 -1.08110 D81 0.95830 0.00006 -0.00044 0.00283 0.00239 0.96069 D82 0.95028 -0.00005 -0.00163 0.00141 -0.00021 0.95008 D83 3.04690 -0.00002 -0.00163 0.00064 -0.00099 3.04591 D84 -1.19536 -0.00003 -0.00101 0.00088 -0.00013 -1.19549 D85 2.73710 0.00002 0.01148 0.00540 0.01688 2.75398 D86 -1.47198 0.00015 0.01041 0.00536 0.01576 -1.45622 D87 0.66111 0.00019 0.00965 0.00754 0.01719 0.67830 D88 -3.07923 -0.00009 0.00304 -0.00722 -0.00417 -3.08340 D89 1.08971 -0.00010 0.00313 -0.00600 -0.00286 1.08685 D90 -0.95137 -0.00008 0.00317 -0.00666 -0.00348 -0.95485 D91 1.08312 -0.00018 0.00481 -0.01049 -0.00566 1.07745 D92 -1.03113 -0.00018 0.00490 -0.00927 -0.00435 -1.03548 D93 -3.07221 -0.00016 0.00494 -0.00993 -0.00497 -3.07718 D94 -0.95495 -0.00001 0.00294 -0.00567 -0.00273 -0.95768 D95 -3.06920 -0.00001 0.00303 -0.00446 -0.00141 -3.07061 D96 1.17291 0.00001 0.00307 -0.00511 -0.00204 1.17088 D97 -1.05919 0.00015 -0.00258 0.00490 0.00231 -1.05688 D98 1.05905 0.00016 -0.00502 0.00853 0.00348 1.06253 D99 -3.13092 0.00002 -0.00358 0.00394 0.00036 -3.13056 D100 3.06407 -0.00011 -0.00108 0.00189 0.00084 3.06491 D101 -1.10328 0.00012 -0.00097 0.00300 0.00201 -1.10127 D102 0.93263 0.00011 -0.00137 0.00565 0.00426 0.93689 D103 -1.09436 -0.00016 -0.00125 0.00059 -0.00065 -1.09501 D104 1.02147 0.00007 -0.00115 0.00170 0.00052 1.02199 D105 3.05738 0.00007 -0.00155 0.00435 0.00277 3.06016 D106 0.97602 -0.00016 -0.00087 0.00075 -0.00009 0.97593 D107 3.09185 0.00007 -0.00076 0.00186 0.00108 3.09293 D108 -1.15542 0.00006 -0.00116 0.00452 0.00333 -1.15209 D109 0.62277 -0.00005 -0.00440 -0.00124 -0.00564 0.61712 D110 -1.53921 0.00005 -0.00430 -0.00099 -0.00530 -1.54452 D111 2.73749 -0.00008 -0.00475 -0.00091 -0.00565 2.73184 D112 1.13312 0.00007 -0.00427 0.01298 0.00867 1.14179 D113 -2.95037 0.00063 -0.00941 0.03190 0.02222 -2.92815 D114 -0.90751 0.00013 -0.00632 0.02037 0.01396 -0.89355 D115 -0.95918 0.00015 -0.00538 0.01411 0.00873 -0.95045 D116 1.24052 0.00071 -0.01052 0.03303 0.02227 1.26279 D117 -2.99980 0.00021 -0.00743 0.02150 0.01402 -2.98579 D118 -3.01485 -0.00013 -0.00457 0.00924 0.00472 -3.01013 D119 -0.81515 0.00043 -0.00970 0.02816 0.01827 -0.79688 D120 1.22771 -0.00007 -0.00661 0.01663 0.01002 1.23773 D121 -1.04500 0.00011 -0.00194 0.00722 0.00526 -1.03975 D122 1.05840 0.00011 -0.00062 0.00353 0.00285 1.06125 D123 -3.12809 0.00022 -0.00115 0.00642 0.00520 -3.12289 D124 -0.77822 0.00009 -0.00601 0.01916 0.01314 -0.76508 D125 -2.84166 0.00008 -0.00153 0.01757 0.01597 -2.82569 D126 1.30374 0.00019 -0.01193 0.02063 0.00864 1.31238 D127 -2.93474 -0.00003 -0.00055 0.00529 0.00480 -2.92993 D128 1.28500 -0.00004 0.00393 0.00370 0.00764 1.29264 D129 -0.85278 0.00008 -0.00647 0.00677 0.00030 -0.85248 D130 1.28881 0.00008 -0.00182 0.01358 0.01176 1.30057 D131 -0.77463 0.00008 0.00265 0.01199 0.01459 -0.76004 D132 -2.91242 0.00019 -0.00775 0.01505 0.00726 -2.90516 D133 0.39853 -0.00022 -0.03283 -0.01092 -0.04404 0.35449 D134 -2.99706 0.00041 0.05812 0.01764 0.07548 -2.92158 D135 2.44802 -0.00017 -0.03317 -0.01009 -0.04336 2.40465 D136 -0.94758 0.00047 0.05777 0.01847 0.07616 -0.87142 D137 -1.71900 -0.00019 -0.03223 -0.01000 -0.04238 -1.76138 D138 1.16859 0.00044 0.05871 0.01855 0.07714 1.24574 D139 -2.59323 0.00013 0.00910 0.00931 0.01853 -2.57470 D140 1.63336 0.00025 0.01307 0.00888 0.02183 1.65519 D141 -0.45155 0.00008 0.01841 0.00630 0.02471 -0.42684 D142 -1.00660 0.00013 -0.00220 0.00525 0.00307 -1.00354 D143 -3.06857 -0.00000 0.00512 -0.00862 -0.00353 -3.07209 D144 1.10482 -0.00025 0.00325 -0.00659 -0.00332 1.10149 Item Value Threshold Converged? Maximum Force 0.003607 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.144339 0.001800 NO RMS Displacement 0.028074 0.001200 NO Predicted change in Energy=-3.246052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.125745 0.125318 0.690698 2 6 0 -0.773716 -1.295161 -1.202406 3 6 0 -3.291164 0.952995 -0.308760 4 6 0 0.771404 -0.468643 0.524425 5 6 0 -0.315968 -0.732609 1.573988 6 6 0 -1.678973 -0.634569 0.869939 7 6 0 -1.908058 0.792250 0.328737 8 6 0 -0.791900 1.015677 -0.700433 9 6 0 0.565490 0.954298 -0.001095 10 6 0 1.710747 1.451041 -0.866540 11 6 0 0.609755 -1.524975 -0.581627 12 7 0 2.977273 1.079075 -0.218328 13 7 0 2.083597 -0.561743 1.138952 14 7 0 4.343085 -0.129951 1.182072 15 8 0 -1.750758 -1.543775 -0.223252 16 8 0 -0.892772 0.011565 -1.706397 17 8 0 -0.941229 -2.168289 -2.231424 18 8 0 -0.073142 -2.004567 2.128496 19 8 0 -1.765263 1.746222 1.353199 20 8 0 1.628046 2.837092 -0.938823 21 8 0 1.648677 -1.400585 -1.511218 22 8 0 -4.280902 1.045813 0.698951 23 1 0 -3.499254 0.143708 -1.006151 24 1 0 -3.309084 1.897251 -0.854002 25 1 0 -0.261918 0.042070 2.339218 26 1 0 -2.466181 -0.926005 1.564125 27 1 0 -0.917081 1.972934 -1.201998 28 1 0 0.525652 1.629219 0.854641 29 1 0 1.691389 0.999748 -1.856443 30 1 0 0.603645 -2.519006 -0.130417 31 1 0 5.134921 0.429147 0.926164 32 1 0 -0.488499 -2.061232 2.988807 33 1 0 -2.633513 1.841282 1.759454 34 1 0 1.945126 3.140740 -1.789542 35 1 0 1.496155 -2.024094 -2.223431 36 1 0 -4.613506 0.172894 0.906510 37 1 0 -1.741683 -1.937664 -2.711114 38 1 0 2.225419 -1.325213 1.780719 39 1 0 3.805455 1.516468 -0.584250 40 1 0 4.483766 -0.840725 1.874978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.561513 0.000000 3 C 6.546807 3.491469 0.000000 4 C 2.433795 2.460177 4.384028 0.000000 5 C 3.655356 2.869558 3.903562 1.534157 0.000000 6 C 4.867738 2.355947 2.551245 2.480173 1.537231 7 C 5.090676 2.826379 1.531412 2.967770 2.531915 8 C 4.251579 2.364800 2.530544 2.479395 2.907921 9 C 2.778613 2.880398 3.868907 1.530795 2.470529 10 C 2.486916 3.718466 5.057497 2.549968 3.851244 11 C 3.266877 1.533680 4.629467 1.537960 2.476183 12 N 1.325905 4.547013 6.270357 2.795170 4.164137 13 N 1.326295 3.766178 5.768740 1.451951 2.444660 14 N 1.337359 5.764122 7.853478 3.647482 4.714189 15 O 5.234640 1.405405 2.934966 2.841871 2.438582 16 O 4.680543 1.405602 2.931205 2.824296 3.412833 17 O 5.508149 1.359886 4.354450 3.662869 4.115007 18 O 4.103237 3.476919 5.004304 2.375997 1.408659 19 O 5.195016 4.094422 2.391587 3.468020 2.879897 20 O 3.500308 4.786800 5.305227 3.715214 4.778722 21 O 3.059174 2.444273 5.602435 2.404573 3.718134 22 O 7.463631 4.625545 1.415514 5.277293 4.432739 23 H 6.838877 3.088271 1.088393 4.577789 4.190270 24 H 6.850756 4.091573 1.090518 4.914050 4.665838 25 H 3.768396 3.820107 4.125276 2.149896 1.090241 26 H 5.756543 3.264108 2.778297 3.431050 2.158915 27 H 4.831193 3.271239 2.733938 3.434067 3.922678 28 H 3.008168 3.804182 4.047081 2.137864 2.608452 29 H 3.051218 3.430906 5.217599 2.944669 4.335712 30 H 3.745353 2.131684 5.220740 2.158923 2.634748 31 H 2.045616 6.512760 8.532196 4.472997 5.610842 32 H 4.808853 4.270185 5.273941 3.193254 1.948517 33 H 6.103755 4.697738 2.345010 4.295871 3.468477 34 H 4.078997 5.235843 5.864953 4.445190 5.606132 35 H 3.970854 2.593482 5.953776 3.239661 4.401376 36 H 7.742406 4.620249 1.958067 5.436434 4.442330 37 H 6.286499 1.904198 4.065478 4.352280 4.674069 38 H 2.025531 4.230218 6.323673 2.103841 2.617740 39 H 2.005691 5.408899 7.124282 3.791477 5.167444 40 H 2.044500 6.108840 8.272586 3.967880 4.810377 6 7 8 9 10 6 C 0.000000 7 C 1.543111 0.000000 8 C 2.444643 1.534575 0.000000 9 C 2.884582 2.500698 1.528186 0.000000 10 C 4.342273 3.867615 2.545658 1.519000 0.000000 11 C 2.852743 3.540859 2.904077 2.546719 3.185912 12 N 5.079521 4.924227 3.800410 2.424759 1.470588 13 N 3.772877 4.292209 3.760329 2.429555 2.865714 14 N 6.051219 6.376161 5.587877 4.104352 3.691281 15 O 1.423683 2.405504 2.774510 3.413903 4.622203 16 O 2.770038 2.404589 1.424914 2.433790 3.091239 17 O 3.537656 4.031621 3.536081 4.122514 4.689929 18 O 2.457550 3.798451 4.200158 3.701066 4.908536 19 O 2.430875 1.407115 2.387160 2.809566 4.134854 20 O 5.124493 4.276930 3.038178 2.356538 1.390396 21 O 4.162925 4.565559 3.528755 2.999874 2.924249 22 O 3.102089 2.414899 3.759297 4.897546 6.206031 23 H 2.727426 2.175876 2.860691 4.264896 5.373334 24 H 3.469777 2.140741 2.671511 4.077859 5.039639 25 H 2.150503 2.704547 3.235470 2.644584 4.019141 26 H 1.089277 2.188625 3.420755 3.895700 5.385648 27 H 3.416501 2.172373 1.087925 2.162824 2.700071 28 H 3.159960 2.626793 2.128529 1.090591 2.097299 29 H 4.632870 4.215933 2.739222 2.170721 1.088093 30 H 3.124445 4.181374 3.842713 3.475920 4.186744 31 H 6.896652 7.077593 6.173901 4.692045 3.997878 32 H 2.818191 4.151323 4.813514 4.375366 5.660075 33 H 2.798612 1.916691 3.181856 3.757645 5.091241 34 H 5.870255 4.984932 3.632268 3.143639 1.939574 35 H 4.645552 5.102355 4.098161 3.830893 3.736812 36 H 3.043817 2.834938 4.230511 5.315670 6.691304 37 H 3.811290 4.089109 3.696911 4.585924 5.177359 38 H 4.068265 4.865956 4.554129 3.335625 3.870460 39 H 6.067996 5.831147 4.626010 3.339682 2.114656 40 H 6.247556 6.775905 6.157242 4.700494 4.523025 11 12 13 14 15 11 C 0.000000 12 N 3.538108 0.000000 13 N 2.461792 2.309362 0.000000 14 N 4.358266 2.299632 2.300780 0.000000 15 O 2.387637 5.406815 4.185961 6.411611 0.000000 16 O 2.425624 4.281492 4.157339 5.981428 2.314075 17 O 2.353983 5.472896 4.805205 6.612923 2.253466 18 O 2.835687 4.931680 2.777132 4.890088 2.925311 19 O 4.481628 5.040479 4.492919 6.392279 3.648217 20 O 4.493566 2.330268 4.009583 4.546755 5.578563 21 O 1.399633 3.096037 2.813577 4.015987 3.638066 22 O 5.671627 7.315983 6.579109 8.717166 3.736048 23 H 4.455186 6.590977 6.022238 8.146502 2.552992 24 H 5.209906 6.371168 6.252961 8.173790 3.829737 25 H 3.427357 4.255442 2.703085 4.751277 3.361220 26 H 3.797946 6.068663 4.584096 6.866278 2.021926 27 H 3.866712 4.114923 4.572604 6.146159 3.744357 28 H 3.466826 2.732100 2.703394 4.216004 4.051147 29 H 3.028088 2.084037 3.400658 4.188113 4.580961 30 H 1.091661 4.311383 2.762686 4.627485 2.550080 31 H 5.154528 2.527393 3.215232 1.002538 7.254389 32 H 3.773822 5.670875 3.505154 5.508025 3.489754 33 H 5.227920 5.997792 5.330167 7.272693 4.021069 34 H 5.001117 2.790072 4.722672 5.027735 6.169077 35 H 1.931410 3.980428 3.713378 4.825996 3.843679 36 H 5.690323 7.726989 6.741284 8.965946 3.524009 37 H 3.199108 6.130517 5.599012 7.446417 2.518867 38 H 2.868964 3.215910 1.007405 2.504305 4.457987 39 H 4.411676 1.005533 3.202059 2.473790 6.353496 40 H 4.638002 3.215134 2.525941 1.002551 6.615598 16 17 18 19 20 16 O 0.000000 17 O 2.242714 0.000000 18 O 4.409421 4.448514 0.000000 19 O 3.623728 5.371400 4.187216 0.000000 20 O 3.863586 5.772853 5.978641 4.237678 0.000000 21 O 2.913971 2.795654 4.071483 5.455480 4.276210 22 O 4.281915 5.483699 5.390145 2.692035 6.388009 23 H 2.702139 3.659251 5.116576 3.337859 5.792069 24 H 3.181344 4.902310 5.881395 2.697764 5.026505 25 H 4.094619 5.122295 2.066099 2.477178 4.704218 26 H 3.748462 4.274919 2.684855 2.770662 6.098224 27 H 2.025334 4.267321 5.255943 2.701822 2.700686 28 H 3.344794 5.108484 3.896879 2.347454 2.427085 29 H 2.770723 4.136151 5.293318 4.775716 2.054719 30 H 3.335681 2.631325 2.413581 5.099510 5.512776 31 H 6.590739 7.323704 5.873030 7.037726 4.644841 32 H 5.148288 5.240920 0.957010 4.336133 6.625679 33 H 4.288377 5.904879 4.634895 0.963296 5.141326 34 H 4.225200 6.059051 6.774851 5.058507 0.957321 35 H 3.180912 2.441659 4.626266 6.135504 5.029786 36 H 4.549415 5.367810 5.181650 3.284415 7.032794 37 H 2.351510 0.961258 5.119603 5.485455 6.106913 38 H 4.865190 5.180321 2.421951 5.053912 5.007749 39 H 5.059376 6.230701 5.899169 5.902491 2.571163 40 H 6.516119 6.932210 4.710011 6.783429 5.440492 21 22 23 24 25 21 O 0.000000 22 O 6.784513 0.000000 23 H 5.398253 2.081379 0.000000 24 H 5.990580 2.020159 1.770375 0.000000 25 H 4.534036 4.455357 4.656411 4.787856 0.000000 26 H 5.158974 2.815990 2.969485 3.811640 2.529172 27 H 4.249632 3.973468 3.170495 2.418368 4.086280 28 H 4.004771 4.844333 4.676447 4.206721 2.311553 29 H 2.425408 6.496185 5.329031 5.178332 4.726111 30 H 2.061448 6.103653 4.968977 5.944438 3.661612 31 H 4.630621 9.438730 8.852361 8.753601 5.592175 32 H 5.025356 5.411052 5.466818 6.196166 2.212958 33 H 6.288415 2.114551 3.358547 2.699941 3.032780 34 H 4.559493 7.024581 6.263959 5.479801 5.614219 35 H 0.958788 7.165126 5.579897 6.351582 5.308259 36 H 6.894649 0.956919 2.213748 2.788248 4.583240 37 H 3.636309 5.193969 3.213732 4.540065 5.622713 38 H 3.342927 7.008865 6.534237 6.925081 2.892789 39 H 3.744351 8.201054 7.444545 7.129826 5.221498 40 H 4.451685 9.042205 8.543923 8.698986 4.849367 26 27 28 29 30 26 H 0.000000 27 H 4.295927 0.000000 28 H 3.997950 2.535623 0.000000 29 H 5.717883 2.859983 3.017474 0.000000 30 H 3.851357 4.861936 4.264293 4.067430 0.000000 31 H 7.747269 6.598415 4.763470 4.463900 5.508215 32 H 2.688808 5.832755 4.382077 6.131717 3.336449 33 H 2.779214 3.425445 3.293021 5.699796 5.750036 34 H 6.873509 3.146619 3.360254 2.157013 6.048553 35 H 5.590302 4.779464 4.874741 3.052281 2.328566 36 H 2.500209 4.620553 5.341772 6.933202 5.961561 37 H 4.452642 4.272023 5.529745 4.598351 3.535325 38 H 4.713532 5.445152 3.532067 4.349665 2.776280 39 H 7.065027 4.784592 3.583326 2.520863 5.171325 40 H 6.957418 6.823021 4.775812 5.010810 4.679057 31 32 33 34 35 31 H 0.000000 32 H 6.486858 0.000000 33 H 7.939589 4.619742 0.000000 34 H 4.990249 7.470988 5.936995 0.000000 35 H 5.401755 5.577424 6.917996 5.202437 0.000000 36 H 9.751815 5.132541 2.726061 7.687163 7.207721 37 H 8.131376 5.837367 5.921299 6.342874 3.275499 38 H 3.503320 3.060481 5.799687 5.724515 4.129586 39 H 2.287160 6.633605 6.859940 2.748056 4.533802 40 H 1.713717 5.239625 7.606719 5.977078 5.207988 36 37 38 39 40 36 H 0.000000 37 H 5.078290 0.000000 38 H 7.055456 6.024082 0.000000 39 H 8.654852 6.872068 4.020541 0.000000 40 H 9.204658 7.809720 2.311655 3.473366 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110989 0.178415 -0.626213 2 6 0 0.820397 -1.331170 1.126714 3 6 0 3.324875 0.953211 0.290323 4 6 0 -0.755045 -0.424805 -0.531284 5 6 0 0.312155 -0.641375 -1.611941 6 6 0 1.688183 -0.577050 -0.929675 7 6 0 1.929872 0.823212 -0.327975 8 6 0 0.833439 1.000248 0.730993 9 6 0 -0.536822 0.972325 0.055008 10 6 0 -1.664896 1.429930 0.963529 11 6 0 -0.574785 -1.530932 0.521954 12 7 0 -2.943922 1.089313 0.322669 13 7 0 -2.078598 -0.488352 -1.124859 14 7 0 -4.337711 -0.052872 -1.105992 15 8 0 1.778623 -1.535529 0.119141 16 8 0 0.951167 -0.049061 1.687794 17 8 0 1.005422 -2.250756 2.111305 18 8 0 0.056761 -1.886316 -2.219574 19 8 0 1.769793 1.823324 -1.304768 20 8 0 -1.578355 2.811124 1.097745 21 8 0 -1.596026 -1.448333 1.475482 22 8 0 4.295882 1.091222 -0.730352 23 1 0 3.544421 0.112577 0.945864 24 1 0 3.354635 1.871436 0.877866 25 1 0 0.245298 0.167653 -2.339698 26 1 0 2.461825 -0.837079 -1.651054 27 1 0 0.969653 1.933363 1.273509 28 1 0 -0.511670 1.685763 -0.769469 29 1 0 -1.627964 0.933671 1.931160 30 1 0 -0.578862 -2.503216 0.025597 31 1 0 -5.123640 0.494653 -0.809993 32 1 0 0.455956 -1.903843 -3.089174 33 1 0 2.630515 1.936094 -1.722356 34 1 0 -1.879020 3.075720 1.967259 35 1 0 -1.431425 -2.104011 2.155383 36 1 0 4.622989 0.228429 -0.983890 37 1 0 1.815067 -2.043152 2.586058 38 1 0 -2.233704 -1.221434 -1.798208 39 1 0 -3.764367 1.510248 0.723644 40 1 0 -4.492532 -0.730967 -1.828021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4737662 0.2597417 0.2420454 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2278.3687188803 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2278.3289856892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55309 LenP2D= 114170. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.36D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999794 -0.019727 -0.003440 -0.003442 Ang= -2.33 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17978112. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2422 2148. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 997 950. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -1196.07486571 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55309 LenP2D= 114170. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009806939 -0.000790924 0.003925321 2 6 0.000935628 0.000002849 0.000643021 3 6 0.000161570 -0.000055319 -0.000180034 4 6 0.003355017 -0.000465204 0.000528475 5 6 -0.000779435 0.000059189 -0.000445019 6 6 -0.000047962 0.000041637 0.000165718 7 6 -0.000046941 -0.000000030 -0.000073804 8 6 0.000449580 0.000080298 0.000349505 9 6 -0.000921573 0.000016594 -0.000838148 10 6 0.002326544 -0.003127381 0.001938533 11 6 -0.000410687 0.000153966 -0.000250371 12 7 -0.003733732 0.000451229 -0.002366126 13 7 -0.004974308 -0.000781813 -0.001464643 14 7 -0.005068794 0.000437943 -0.002138342 15 8 -0.000418475 -0.000029671 -0.000057709 16 8 -0.000351024 0.000149360 -0.000287504 17 8 -0.000106247 -0.000080174 -0.000414582 18 8 0.000032086 -0.000046562 0.000407033 19 8 -0.000158806 0.000072167 0.000130144 20 8 -0.000119294 0.001634242 -0.000450610 21 8 0.000302022 0.001403328 0.000160309 22 8 -0.000124256 -0.000003884 0.000262569 23 1 -0.000006288 0.000053812 0.000022384 24 1 0.000012468 -0.000013772 0.000022815 25 1 0.000122313 -0.000040302 0.000152730 26 1 0.000038708 0.000058236 0.000081664 27 1 0.000002460 -0.000034320 -0.000128331 28 1 0.000114769 -0.000006228 0.000121202 29 1 -0.000483991 -0.000079049 -0.000545388 30 1 0.000043365 0.000048664 0.000208800 31 1 -0.000000934 0.000480887 -0.000307557 32 1 -0.000195638 -0.000062074 -0.000046105 33 1 0.000000695 -0.000060961 0.000023301 34 1 -0.000188575 0.000002818 -0.000143060 35 1 -0.000136841 0.000102089 0.000019665 36 1 -0.000010442 -0.000016808 -0.000034683 37 1 -0.000071540 -0.000035834 -0.000012754 38 1 0.000727712 0.000459534 0.000465991 39 1 0.000406843 0.000378218 0.000317738 40 1 -0.000482938 -0.000356748 0.000237856 ------------------------------------------------------------------- Cartesian Forces: Max 0.009806939 RMS 0.001395711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005972487 RMS 0.000524129 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.82D-04 DEPred=-3.25D-04 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.3008D+00 8.9211D-01 Trust test= 5.61D-01 RLast= 2.97D-01 DXMaxT set to 8.92D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00351 0.00366 0.00964 0.01193 0.01274 Eigenvalues --- 0.01448 0.01453 0.01524 0.01540 0.01565 Eigenvalues --- 0.01574 0.01663 0.01763 0.02147 0.02160 Eigenvalues --- 0.02382 0.03003 0.03117 0.03216 0.03222 Eigenvalues --- 0.03710 0.04154 0.04372 0.04497 0.04766 Eigenvalues --- 0.04939 0.05029 0.05039 0.05179 0.05423 Eigenvalues --- 0.05613 0.05746 0.05856 0.05942 0.06097 Eigenvalues --- 0.06224 0.06298 0.06488 0.06601 0.06902 Eigenvalues --- 0.07055 0.07634 0.07795 0.08155 0.08745 Eigenvalues --- 0.09053 0.09945 0.10467 0.11117 0.11341 Eigenvalues --- 0.11397 0.11935 0.13179 0.13805 0.14309 Eigenvalues --- 0.14995 0.15657 0.15907 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16013 0.16052 Eigenvalues --- 0.16289 0.16749 0.18326 0.22053 0.22492 Eigenvalues --- 0.23696 0.25205 0.26069 0.26449 0.26747 Eigenvalues --- 0.27091 0.27688 0.28001 0.29393 0.29473 Eigenvalues --- 0.29682 0.34543 0.34736 0.34757 0.34774 Eigenvalues --- 0.34784 0.34805 0.35015 0.35035 0.35881 Eigenvalues --- 0.36081 0.39011 0.40135 0.40263 0.41340 Eigenvalues --- 0.42766 0.43638 0.44173 0.44775 0.45308 Eigenvalues --- 0.46476 0.46759 0.47685 0.47739 0.49527 Eigenvalues --- 0.51463 0.52098 0.54903 0.55297 0.55847 Eigenvalues --- 0.56168 0.56268 0.56283 0.75265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.95993431D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82676 0.58617 -0.41293 Iteration 1 RMS(Cart)= 0.00907496 RMS(Int)= 0.00025889 Iteration 2 RMS(Cart)= 0.00005337 RMS(Int)= 0.00025671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50560 0.00139 -0.00139 0.00296 0.00160 2.50719 R2 2.50633 0.00183 -0.00244 0.00434 0.00187 2.50820 R3 2.52724 -0.00597 0.00408 -0.00895 -0.00487 2.52237 R4 2.89823 -0.00018 0.00046 -0.00018 0.00027 2.89851 R5 2.65583 0.00050 0.00008 0.00029 0.00036 2.65619 R6 2.65620 -0.00026 -0.00027 0.00044 0.00012 2.65632 R7 2.56981 0.00042 -0.00058 0.00113 0.00055 2.57036 R8 2.89395 -0.00007 0.00022 -0.00038 -0.00016 2.89379 R9 2.67493 0.00026 -0.00024 0.00061 0.00037 2.67530 R10 2.05676 -0.00005 -0.00001 -0.00007 -0.00008 2.05669 R11 2.06078 -0.00002 0.00003 -0.00006 -0.00003 2.06075 R12 2.89914 0.00062 0.00041 0.00081 0.00121 2.90035 R13 2.89278 -0.00036 -0.00150 0.00075 -0.00085 2.89194 R14 2.90632 -0.00115 -0.00167 0.00020 -0.00145 2.90488 R15 2.74379 -0.00192 0.00148 -0.00464 -0.00320 2.74059 R16 2.90495 0.00003 -0.00070 -0.00028 -0.00096 2.90399 R17 2.66198 0.00021 -0.00039 0.00065 0.00025 2.66223 R18 2.06026 0.00009 -0.00004 0.00024 0.00019 2.06045 R19 2.91606 0.00005 0.00018 -0.00049 -0.00024 2.91581 R20 2.69037 0.00043 -0.00021 0.00030 0.00009 2.69046 R21 2.05844 0.00001 0.00001 0.00000 0.00001 2.05845 R22 2.89993 0.00019 0.00037 -0.00002 0.00036 2.90029 R23 2.65906 0.00011 -0.00013 0.00026 0.00013 2.65919 R24 2.88785 -0.00035 0.00112 -0.00120 -0.00010 2.88775 R25 2.69270 -0.00045 -0.00074 0.00056 -0.00021 2.69249 R26 2.05588 0.00003 0.00005 0.00001 0.00006 2.05594 R27 2.87049 -0.00036 0.00015 -0.00110 -0.00088 2.86961 R28 2.06092 0.00009 -0.00004 0.00020 0.00016 2.06107 R29 2.77901 -0.00170 0.00177 -0.00412 -0.00230 2.77671 R30 2.62747 0.00168 -0.00288 0.00542 0.00254 2.63001 R31 2.05620 0.00054 0.00061 -0.00004 0.00057 2.05677 R32 2.64492 0.00013 -0.00025 0.00035 0.00010 2.64502 R33 2.06294 0.00004 -0.00003 0.00010 0.00007 2.06301 R34 1.90018 0.00038 -0.00051 0.00093 0.00042 1.90060 R35 1.90372 0.00005 -0.00046 0.00045 -0.00000 1.90372 R36 1.89452 0.00035 -0.00051 0.00098 0.00047 1.89499 R37 1.89455 0.00035 -0.00055 0.00104 0.00049 1.89504 R38 1.81651 0.00006 -0.00011 0.00021 0.00010 1.81661 R39 1.80849 0.00005 -0.00004 0.00012 0.00008 1.80856 R40 1.82037 0.00000 -0.00000 0.00002 0.00002 1.82039 R41 1.80908 0.00007 -0.00004 0.00010 0.00006 1.80913 R42 1.81185 -0.00006 -0.00010 0.00007 -0.00003 1.81182 R43 1.80831 0.00001 -0.00004 0.00005 0.00001 1.80832 A1 2.11339 -0.00180 0.00129 -0.00574 -0.00456 2.10883 A2 2.08418 0.00156 -0.00122 0.00539 0.00408 2.08826 A3 2.08539 0.00024 0.00040 0.00027 0.00058 2.08597 A4 1.89505 0.00007 0.00149 0.00064 0.00213 1.89718 A5 1.93997 -0.00012 -0.00126 0.00094 -0.00034 1.93962 A6 1.89778 0.00027 -0.00013 0.00071 0.00059 1.89838 A7 1.93412 0.00002 -0.00011 -0.00102 -0.00112 1.93300 A8 1.90496 0.00004 0.00016 -0.00042 -0.00027 1.90469 A9 1.89140 -0.00029 -0.00014 -0.00084 -0.00099 1.89041 A10 1.91987 -0.00012 0.00006 -0.00056 -0.00051 1.91936 A11 1.94052 0.00007 -0.00003 0.00012 0.00009 1.94062 A12 1.89005 -0.00001 0.00003 0.00002 0.00005 1.89011 A13 1.95113 0.00001 0.00014 -0.00022 -0.00008 1.95105 A14 1.86259 0.00006 -0.00011 0.00053 0.00042 1.86302 A15 1.89687 -0.00001 -0.00010 0.00014 0.00004 1.89691 A16 1.87492 -0.00009 0.00289 -0.00177 0.00115 1.87607 A17 1.87479 0.00020 0.00396 -0.00113 0.00282 1.87761 A18 1.91768 -0.00004 0.00040 -0.00021 0.00017 1.91785 A19 1.95781 -0.00052 -0.00425 -0.00155 -0.00584 1.95197 A20 1.90336 0.00042 0.00017 0.00047 0.00062 1.90398 A21 1.93406 0.00003 -0.00290 0.00399 0.00116 1.93522 A22 1.87983 -0.00005 -0.00057 0.00132 0.00074 1.88058 A23 1.87810 0.00024 0.00024 0.00086 0.00111 1.87921 A24 1.89947 0.00000 0.00059 -0.00098 -0.00040 1.89907 A25 1.97221 -0.00015 0.00042 -0.00062 -0.00018 1.97203 A26 1.89664 0.00009 -0.00071 0.00072 -0.00001 1.89663 A27 1.93560 -0.00013 0.00004 -0.00126 -0.00121 1.93438 A28 1.92968 0.00004 -0.00128 0.00043 -0.00085 1.92884 A29 1.93441 -0.00001 -0.00087 0.00047 -0.00040 1.93402 A30 1.90905 -0.00009 0.00031 -0.00057 -0.00027 1.90878 A31 1.88989 0.00002 0.00123 -0.00001 0.00121 1.89111 A32 1.94294 -0.00005 0.00029 -0.00055 -0.00025 1.94268 A33 1.85672 0.00010 0.00038 0.00023 0.00061 1.85734 A34 1.95750 0.00005 0.00002 -0.00036 -0.00033 1.95716 A35 1.94168 0.00002 0.00004 0.00039 0.00043 1.94211 A36 1.90029 -0.00010 -0.00010 -0.00031 -0.00042 1.89987 A37 1.83574 -0.00007 0.00020 -0.00031 -0.00012 1.83562 A38 1.93527 -0.00005 0.00008 -0.00055 -0.00047 1.93481 A39 1.89205 0.00016 -0.00024 0.00121 0.00098 1.89303 A40 1.91059 0.00003 0.00109 0.00018 0.00125 1.91184 A41 1.89587 0.00016 0.00026 -0.00085 -0.00059 1.89528 A42 1.93222 0.00006 -0.00019 0.00056 0.00040 1.93262 A43 1.93655 -0.00020 -0.00080 0.00021 -0.00060 1.93595 A44 1.92679 0.00011 0.00010 0.00012 0.00023 1.92702 A45 1.86129 -0.00016 -0.00051 -0.00023 -0.00076 1.86053 A46 1.89011 0.00042 -0.00080 0.00232 0.00157 1.89168 A47 1.98030 -0.00047 -0.00254 -0.00212 -0.00477 1.97553 A48 1.88683 -0.00005 0.00164 -0.00044 0.00120 1.88803 A49 1.97776 -0.00006 -0.00106 0.00062 -0.00044 1.97732 A50 1.87735 -0.00021 0.00066 0.00053 0.00116 1.87851 A51 1.84649 0.00038 0.00247 -0.00093 0.00164 1.84813 A52 1.89176 0.00046 -0.00082 0.00122 0.00050 1.89226 A53 1.88680 -0.00017 0.00078 -0.00058 0.00024 1.88704 A54 1.94904 -0.00028 0.00131 -0.00325 -0.00208 1.94696 A55 1.90317 -0.00003 -0.00131 0.00287 0.00153 1.90470 A56 1.88749 0.00021 -0.00180 0.00405 0.00224 1.88972 A57 1.94454 -0.00016 0.00177 -0.00405 -0.00229 1.94225 A58 1.85770 0.00044 -0.00059 0.00136 0.00078 1.85848 A59 1.96864 0.00013 -0.00131 -0.00029 -0.00159 1.96706 A60 1.87412 -0.00018 0.00149 0.00052 0.00200 1.87612 A61 1.91621 -0.00084 -0.00441 -0.00009 -0.00451 1.91170 A62 1.90578 -0.00011 0.00120 -0.00038 0.00080 1.90658 A63 1.93863 0.00056 0.00362 -0.00101 0.00261 1.94124 A64 2.19024 0.00060 0.00091 0.00249 0.00176 2.19199 A65 2.06027 -0.00052 0.00410 -0.00264 -0.00030 2.05997 A66 2.02518 -0.00005 0.00230 0.00038 0.00090 2.02608 A67 2.13396 0.00063 0.00177 0.00151 0.00169 2.13565 A68 2.09126 -0.00117 0.00524 -0.00572 -0.00199 2.08927 A69 2.03247 0.00055 0.00144 0.00427 0.00403 2.03651 A70 2.11614 -0.00023 0.00013 -0.00114 -0.00109 2.11505 A71 2.11413 -0.00041 0.00031 -0.00214 -0.00191 2.11222 A72 2.04988 0.00063 -0.00052 0.00325 0.00265 2.05253 A73 1.96811 -0.00027 0.00077 -0.00087 -0.00010 1.96801 A74 1.97793 -0.00002 -0.00057 -0.00034 -0.00089 1.97704 A75 1.90302 0.00004 -0.00018 0.00052 0.00034 1.90335 A76 1.90977 -0.00003 0.00002 -0.00005 -0.00002 1.90974 A77 1.85718 -0.00004 -0.00005 -0.00010 -0.00015 1.85703 A78 1.92058 -0.00001 -0.00010 0.00046 0.00036 1.92094 A79 1.89387 -0.00017 -0.00026 -0.00029 -0.00055 1.89332 A80 1.91519 -0.00004 0.00008 -0.00021 -0.00012 1.91507 D1 -0.04646 0.00034 0.02186 -0.00722 0.01469 -0.03176 D2 -3.05112 0.00013 0.00076 -0.00928 -0.00880 -3.05992 D3 3.11786 0.00001 0.01264 -0.00358 0.00924 3.12710 D4 0.11319 -0.00019 -0.00846 -0.00564 -0.01425 0.09894 D5 0.17426 -0.00027 -0.02209 0.00915 -0.01303 0.16123 D6 3.06656 -0.00013 -0.00428 0.01003 0.00622 3.07278 D7 -2.99007 0.00007 -0.01292 0.00557 -0.00754 -2.99761 D8 -0.09777 0.00021 0.00490 0.00646 0.01171 -0.08606 D9 0.07798 0.00021 0.00691 -0.00128 0.00556 0.08354 D10 3.13385 0.00012 0.00262 -0.00162 0.00093 3.13478 D11 -3.04126 -0.00008 -0.00221 0.00238 0.00025 -3.04102 D12 0.01461 -0.00017 -0.00650 0.00204 -0.00438 0.01022 D13 -1.11934 0.00012 0.00455 -0.00011 0.00446 -1.11488 D14 3.06144 0.00078 0.01115 -0.00072 0.01043 3.07187 D15 0.91991 0.00012 0.00638 0.00038 0.00676 0.92666 D16 1.01248 0.00012 0.00461 -0.00036 0.00427 1.01675 D17 -1.08993 0.00078 0.01121 -0.00097 0.01024 -1.07968 D18 3.05173 0.00013 0.00643 0.00013 0.00657 3.05829 D19 3.09312 -0.00013 0.00359 -0.00038 0.00322 3.09634 D20 0.99071 0.00054 0.01019 -0.00099 0.00919 0.99991 D21 -1.15082 -0.00012 0.00541 0.00011 0.00552 -1.14530 D22 1.11610 -0.00019 0.00017 -0.00067 -0.00052 1.11558 D23 -1.01928 -0.00011 0.00082 -0.00161 -0.00079 -1.02007 D24 -3.10089 0.00021 0.00096 0.00031 0.00127 -3.09962 D25 -1.10203 0.00027 0.00062 0.00144 0.00206 -1.09997 D26 1.00696 0.00030 0.00158 0.00218 0.00377 1.01073 D27 3.09671 0.00019 0.00162 0.00053 0.00216 3.09887 D28 -2.98546 0.00011 0.00041 -0.00072 -0.00031 -2.98577 D29 1.23324 -0.00016 -0.00140 -0.00166 -0.00306 1.23018 D30 -0.87469 -0.00004 -0.00128 0.00033 -0.00096 -0.87565 D31 1.32208 -0.00004 0.00220 -0.00470 -0.00249 1.31959 D32 -2.91039 -0.00009 0.00250 -0.00507 -0.00258 -2.91296 D33 -0.82631 0.00006 0.00216 -0.00353 -0.00137 -0.82768 D34 -0.84884 -0.00002 0.00200 -0.00410 -0.00209 -0.85093 D35 1.20188 -0.00007 0.00230 -0.00447 -0.00218 1.19970 D36 -2.99723 0.00008 0.00196 -0.00294 -0.00097 -2.99821 D37 -2.93165 -0.00004 0.00212 -0.00436 -0.00223 -2.93388 D38 -0.88093 -0.00009 0.00242 -0.00473 -0.00232 -0.88325 D39 1.20315 0.00006 0.00208 -0.00319 -0.00111 1.20204 D40 -1.58481 -0.00003 -0.00245 0.00017 -0.00228 -1.58709 D41 0.57996 -0.00002 -0.00235 -0.00023 -0.00258 0.57738 D42 2.65175 0.00001 -0.00246 0.00014 -0.00232 2.64943 D43 1.08192 -0.00028 0.00009 -0.00194 -0.00188 1.08004 D44 -3.06995 -0.00035 0.00040 -0.00142 -0.00103 -3.07098 D45 -0.97128 -0.00037 0.00093 -0.00299 -0.00207 -0.97335 D46 -1.02761 0.00027 0.00134 0.00151 0.00285 -1.02476 D47 1.10371 0.00020 0.00165 0.00202 0.00370 1.10740 D48 -3.08081 0.00019 0.00218 0.00045 0.00266 -3.07815 D49 -3.13289 0.00014 0.00221 -0.00252 -0.00037 -3.13326 D50 -1.00158 0.00007 0.00252 -0.00200 0.00048 -1.00109 D51 1.09709 0.00006 0.00305 -0.00357 -0.00055 1.09654 D52 -1.10905 0.00024 0.00311 0.00178 0.00490 -1.10415 D53 2.96235 0.00034 0.00696 0.00070 0.00774 2.97010 D54 0.92015 0.00019 0.00434 0.00339 0.00774 0.92789 D55 0.94730 0.00014 0.00730 -0.00160 0.00573 0.95303 D56 -1.26448 0.00023 0.01115 -0.00267 0.00858 -1.25590 D57 2.97650 0.00008 0.00853 0.00001 0.00857 2.98507 D58 3.09654 0.00011 0.00089 0.00278 0.00370 3.10024 D59 0.88476 0.00021 0.00474 0.00170 0.00654 0.89130 D60 -1.15744 0.00005 0.00212 0.00439 0.00653 -1.15091 D61 1.09231 -0.00031 -0.00421 -0.00165 -0.00586 1.08645 D62 -3.05501 -0.00036 -0.00868 -0.00122 -0.00989 -3.06491 D63 -0.92571 -0.00027 -0.00624 -0.00278 -0.00901 -0.93472 D64 -0.96413 -0.00003 -0.00776 0.00211 -0.00570 -0.96982 D65 1.17174 -0.00009 -0.01223 0.00253 -0.00973 1.16201 D66 -2.98214 0.00000 -0.00979 0.00098 -0.00884 -2.99098 D67 -3.09598 -0.00021 -0.00294 -0.00028 -0.00322 -3.09920 D68 -0.96012 -0.00027 -0.00740 0.00014 -0.00725 -0.96737 D69 1.16919 -0.00018 -0.00497 -0.00141 -0.00637 1.16282 D70 -2.63617 -0.00033 0.00433 -0.00506 -0.00057 -2.63674 D71 0.74684 -0.00024 -0.01406 -0.00459 -0.01847 0.72837 D72 -0.58542 -0.00022 0.00816 -0.00705 0.00129 -0.58412 D73 2.79759 -0.00012 -0.01024 -0.00658 -0.01661 2.78098 D74 1.57792 -0.00057 0.00097 -0.00600 -0.00488 1.57305 D75 -1.32225 -0.00048 -0.01742 -0.00553 -0.02278 -1.34504 D76 -1.10496 -0.00006 -0.00072 -0.00046 -0.00115 -1.10611 D77 0.99088 -0.00003 -0.00058 0.00012 -0.00044 0.99044 D78 3.03266 0.00003 -0.00044 0.00033 -0.00009 3.03257 D79 3.10625 -0.00024 -0.00089 -0.00202 -0.00291 3.10334 D80 -1.08110 -0.00020 -0.00076 -0.00145 -0.00220 -1.08330 D81 0.96069 -0.00014 -0.00062 -0.00123 -0.00185 0.95884 D82 0.95008 -0.00003 -0.00072 -0.00051 -0.00122 0.94885 D83 3.04591 0.00000 -0.00058 0.00007 -0.00051 3.04540 D84 -1.19549 0.00006 -0.00044 0.00028 -0.00016 -1.19565 D85 2.75398 0.00014 0.00236 0.00356 0.00592 2.75990 D86 -1.45622 0.00015 0.00207 0.00539 0.00747 -1.44876 D87 0.67830 0.00006 0.00147 0.00495 0.00642 0.68473 D88 -3.08340 0.00013 0.00212 -0.00018 0.00195 -3.08146 D89 1.08685 0.00012 0.00194 -0.00026 0.00169 1.08854 D90 -0.95485 -0.00000 0.00206 -0.00123 0.00084 -0.95402 D91 1.07745 0.00011 0.00320 -0.00102 0.00218 1.07963 D92 -1.03548 0.00011 0.00301 -0.00110 0.00192 -1.03355 D93 -3.07718 -0.00002 0.00314 -0.00207 0.00107 -3.07611 D94 -0.95768 0.00001 0.00183 -0.00098 0.00085 -0.95683 D95 -3.07061 0.00000 0.00164 -0.00106 0.00059 -3.07002 D96 1.17088 -0.00012 0.00177 -0.00204 -0.00027 1.17061 D97 -1.05688 -0.00011 -0.00159 0.00059 -0.00101 -1.05789 D98 1.06253 -0.00006 -0.00291 0.00141 -0.00151 1.06102 D99 -3.13056 -0.00006 -0.00171 0.00088 -0.00083 -3.13139 D100 3.06491 0.00012 -0.00064 0.00138 0.00075 3.06566 D101 -1.10127 -0.00001 -0.00080 0.00121 0.00041 -1.10086 D102 0.93689 -0.00008 -0.00137 0.00074 -0.00064 0.93626 D103 -1.09501 0.00015 -0.00047 0.00097 0.00051 -1.09451 D104 1.02199 0.00002 -0.00062 0.00080 0.00017 1.02216 D105 3.06016 -0.00005 -0.00119 0.00033 -0.00088 3.05928 D106 0.97593 0.00013 -0.00038 0.00075 0.00038 0.97631 D107 3.09293 -0.00000 -0.00054 0.00059 0.00004 3.09298 D108 -1.15209 -0.00007 -0.00111 0.00012 -0.00100 -1.15309 D109 0.61712 0.00000 -0.00105 0.00105 0.00000 0.61713 D110 -1.54452 0.00004 -0.00106 0.00209 0.00103 -1.54349 D111 2.73184 0.00006 -0.00121 0.00207 0.00086 2.73271 D112 1.14179 -0.00010 -0.00347 -0.00029 -0.00378 1.13801 D113 -2.92815 -0.00044 -0.00819 -0.00080 -0.00913 -2.93728 D114 -0.89355 -0.00014 -0.00533 -0.00125 -0.00662 -0.90017 D115 -0.95045 -0.00019 -0.00399 0.00052 -0.00347 -0.95393 D116 1.26279 -0.00053 -0.00870 0.00001 -0.00882 1.25397 D117 -2.98579 -0.00023 -0.00585 -0.00044 -0.00632 -2.99210 D118 -3.01013 0.00007 -0.00292 0.00060 -0.00230 -3.01242 D119 -0.79688 -0.00027 -0.00764 0.00009 -0.00765 -0.80453 D120 1.23773 0.00002 -0.00478 -0.00036 -0.00514 1.23258 D121 -1.03975 -0.00020 -0.00180 -0.00165 -0.00346 -1.04321 D122 1.06125 -0.00019 -0.00078 -0.00186 -0.00266 1.05859 D123 -3.12289 -0.00027 -0.00143 -0.00173 -0.00320 -3.12609 D124 -0.76508 -0.00014 -0.00505 -0.00004 -0.00509 -0.77017 D125 -2.82569 -0.00026 -0.00347 -0.00380 -0.00732 -2.83300 D126 1.31238 0.00024 -0.00699 0.00377 -0.00327 1.30911 D127 -2.92993 -0.00028 -0.00108 -0.00197 -0.00301 -2.93294 D128 1.29264 -0.00039 0.00049 -0.00573 -0.00523 1.28741 D129 -0.85248 0.00011 -0.00303 0.00184 -0.00118 -0.85366 D130 1.30057 -0.00023 -0.00288 -0.00236 -0.00522 1.29535 D131 -0.76004 -0.00035 -0.00131 -0.00612 -0.00745 -0.76749 D132 -2.90516 0.00016 -0.00483 0.00146 -0.00339 -2.90856 D133 0.35449 0.00010 -0.00750 0.00358 -0.00407 0.35043 D134 -2.92158 0.00026 0.01371 0.00539 0.01894 -2.90264 D135 2.40465 0.00013 -0.00778 0.00516 -0.00265 2.40200 D136 -0.87142 0.00029 0.01343 0.00697 0.02035 -0.85107 D137 -1.76138 0.00004 -0.00751 0.00440 -0.00317 -1.76455 D138 1.24574 0.00020 0.01369 0.00621 0.01983 1.26557 D139 -2.57470 0.00046 0.00098 0.00872 0.00976 -2.56493 D140 1.65519 0.00003 0.00224 0.00602 0.00819 1.66338 D141 -0.42684 -0.00011 0.00420 0.00164 0.00585 -0.42099 D142 -1.00354 0.00001 -0.00155 0.00168 0.00015 -1.00339 D143 -3.07209 -0.00006 0.00297 0.00023 0.00319 -3.06890 D144 1.10149 0.00027 0.00207 0.00142 0.00349 1.10499 Item Value Threshold Converged? Maximum Force 0.005972 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.054289 0.001800 NO RMS Displacement 0.009073 0.001200 NO Predicted change in Energy=-1.382505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127210 0.123703 0.694539 2 6 0 -0.772588 -1.292293 -1.203855 3 6 0 -3.290995 0.955152 -0.303642 4 6 0 0.772423 -0.469607 0.525217 5 6 0 -0.316606 -0.734714 1.573711 6 6 0 -1.678896 -0.635878 0.869495 7 6 0 -1.907281 0.792232 0.331783 8 6 0 -0.791660 1.016935 -0.697975 9 6 0 0.567128 0.952404 -0.001755 10 6 0 1.711955 1.438298 -0.873087 11 6 0 0.612664 -1.519828 -0.585854 12 7 0 2.977851 1.067870 -0.225517 13 7 0 2.082482 -0.563003 1.140251 14 7 0 4.339813 -0.126320 1.193265 15 8 0 -1.749551 -1.543629 -0.225040 16 8 0 -0.895096 0.015009 -1.705701 17 8 0 -0.940231 -2.163360 -2.234981 18 8 0 -0.075183 -2.006841 2.128787 19 8 0 -1.763749 1.743236 1.358988 20 8 0 1.632199 2.825100 -0.958851 21 8 0 1.649016 -1.378447 -1.515964 22 8 0 -4.279429 1.043111 0.706058 23 1 0 -3.499661 0.148676 -1.004045 24 1 0 -3.309805 1.901615 -0.844983 25 1 0 -0.262802 0.039213 2.339863 26 1 0 -2.466163 -0.928226 1.563240 27 1 0 -0.916548 1.974964 -1.198208 28 1 0 0.533306 1.630104 0.852146 29 1 0 1.686215 0.979345 -1.859648 30 1 0 0.613907 -2.516895 -0.141259 31 1 0 5.131638 0.433733 0.938439 32 1 0 -0.496514 -2.065110 2.986126 33 1 0 -2.631735 1.836882 1.766161 34 1 0 1.940700 3.119405 -1.816018 35 1 0 1.498859 -1.995366 -2.234373 36 1 0 -4.612736 0.169308 0.908737 37 1 0 -1.742347 -1.933779 -2.712493 38 1 0 2.222397 -1.316086 1.794585 39 1 0 3.805257 1.512313 -0.585255 40 1 0 4.475342 -0.831225 1.893533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.562605 0.000000 3 C 6.548361 3.493388 0.000000 4 C 2.434277 2.460399 4.385010 0.000000 5 C 3.656459 2.869440 3.902191 1.534799 0.000000 6 C 4.868904 2.356067 2.550783 2.480955 1.536724 7 C 5.091623 2.826828 1.531330 2.968244 2.530651 8 C 4.253764 2.364067 2.531006 2.480396 2.907664 9 C 2.779494 2.877246 3.869917 1.530347 2.471730 10 C 2.487681 3.706546 5.058380 2.545207 3.850177 11 C 3.265508 1.533825 4.630736 1.537194 2.478642 12 N 1.326749 4.537984 6.270345 2.791298 4.164130 13 N 1.327284 3.765384 5.767484 1.450256 2.443971 14 N 1.334783 5.765615 7.851085 3.645600 4.711382 15 O 5.235306 1.405598 2.937028 2.841965 2.437865 16 O 4.685287 1.405665 2.930864 2.827096 3.413397 17 O 5.509702 1.360178 4.356751 3.663424 4.115346 18 O 4.105071 3.479002 5.003155 2.377596 1.408794 19 O 5.194792 4.094508 2.391212 3.467567 2.877597 20 O 3.502328 4.774511 5.306962 3.714400 4.783722 21 O 3.054151 2.443154 5.596348 2.400172 3.718085 22 O 7.463495 4.625993 1.415710 5.276574 4.429160 23 H 6.841143 3.090832 1.088352 4.579479 4.190113 24 H 6.853194 4.094790 1.090503 4.915764 4.664714 25 H 3.769139 3.819780 4.122744 2.150239 1.090343 26 H 5.757345 3.264591 2.777176 3.431656 2.158275 27 H 4.833388 3.270432 2.734641 3.434931 3.922477 28 H 3.003735 3.804327 4.051751 2.138422 2.614455 29 H 3.054908 3.411174 5.214820 2.936334 4.328654 30 H 3.740054 2.133337 5.227785 2.158866 2.642564 31 H 2.042875 6.513715 8.529677 4.470965 5.608227 32 H 4.813902 4.269590 5.268176 3.195607 1.948650 33 H 6.103180 4.697782 2.344389 4.295129 3.465540 34 H 4.084720 5.215338 5.860196 4.441538 5.607132 35 H 3.964909 2.591476 5.947770 3.235890 4.403028 36 H 7.743043 4.620179 1.958166 5.436473 4.440290 37 H 6.289172 1.904712 4.067775 4.353233 4.673547 38 H 2.025285 4.238059 6.321279 2.104815 2.614061 39 H 2.006455 5.404178 7.123659 3.789358 5.167206 40 H 2.041307 6.111233 8.266481 3.964173 4.803579 6 7 8 9 10 6 C 0.000000 7 C 1.542982 0.000000 8 C 2.444574 1.534765 0.000000 9 C 2.885540 2.501920 1.528134 0.000000 10 C 4.340123 3.868848 2.544858 1.518532 0.000000 11 C 2.854935 3.540876 2.901701 2.540704 3.168825 12 N 5.078100 4.924538 3.799345 2.423837 1.469372 13 N 3.771814 4.290512 3.759784 2.428360 2.862871 14 N 6.048911 6.372760 5.587114 4.101813 3.690999 15 O 1.423732 2.406487 2.774476 3.412776 4.614529 16 O 2.769409 2.404150 1.424804 2.433154 3.084755 17 O 3.537881 4.032244 3.535356 4.119152 4.675552 18 O 2.457081 3.797448 4.200851 3.702553 4.906536 19 O 2.430430 1.407182 2.388214 2.812477 4.141940 20 O 5.126848 4.280912 3.035228 2.357414 1.391739 21 O 4.161348 4.557770 3.516228 2.982645 2.889862 22 O 3.099757 2.414562 3.759857 4.898811 6.208588 23 H 2.727795 2.175839 2.860214 4.264896 5.370402 24 H 3.469607 2.140697 2.673074 4.079540 5.043166 25 H 2.150128 2.702542 3.234825 2.646861 4.022455 26 H 1.089283 2.188334 3.420629 3.897029 5.384496 27 H 3.416587 2.172851 1.087956 2.162967 2.702359 28 H 3.166830 2.632351 2.129410 1.090674 2.098197 29 H 4.623974 4.213145 2.736925 2.169066 1.088395 30 H 3.133176 4.186941 3.843632 3.472417 4.169512 31 H 6.894360 7.074104 6.172799 4.689108 3.998126 32 H 2.814402 4.147313 4.812350 4.377689 5.660807 33 H 2.797581 1.916655 3.182791 3.760393 5.098249 34 H 5.866481 4.983547 3.624388 3.142315 1.941021 35 H 4.645463 5.094865 4.084232 3.813404 3.699805 36 H 3.042578 2.835559 4.230912 5.317257 6.692305 37 H 3.810409 4.089738 3.697134 4.583866 5.165900 38 H 4.066763 4.861999 4.554161 3.333586 3.868288 39 H 6.066873 5.830314 4.624905 3.337581 2.114293 40 H 6.241912 6.768497 6.154098 4.695486 4.521198 11 12 13 14 15 11 C 0.000000 12 N 3.524221 0.000000 13 N 2.460756 2.307977 0.000000 14 N 4.358758 2.300864 2.299793 0.000000 15 O 2.389731 5.400765 4.184510 6.410984 0.000000 16 O 2.425515 4.277754 4.159268 5.985670 2.313396 17 O 2.354832 5.461699 4.805219 6.616741 2.253648 18 O 2.842462 4.931289 2.778019 4.889146 2.925505 19 O 4.480774 5.044754 4.489997 6.385622 3.648675 20 O 4.478502 2.331612 4.011014 4.546829 5.573196 21 O 1.399685 3.068472 2.812174 4.018474 3.639235 22 O 5.671884 7.316868 6.575868 8.711847 3.736101 23 H 4.457579 6.588565 6.022027 8.146235 2.556096 24 H 5.211447 6.372871 6.252380 8.172125 3.832549 25 H 3.428829 4.259241 2.702237 4.746172 3.360736 26 H 3.801022 6.068059 4.582846 6.863035 2.022424 27 H 3.863553 4.115251 4.572073 6.145232 3.744523 28 H 3.463555 2.730066 2.700495 4.206053 4.055164 29 H 3.003486 2.084837 3.396360 4.193371 4.565285 30 H 1.091699 4.294865 2.759832 4.623654 2.557381 31 H 5.153737 2.528977 3.214276 1.002788 7.253580 32 H 3.779768 5.674630 3.509245 5.510292 3.486206 33 H 5.227390 6.002134 5.326824 7.265319 4.021317 34 H 4.979906 2.795383 4.724379 5.034506 6.155733 35 H 1.931085 3.950485 3.712192 4.828359 3.846251 36 H 5.691378 7.727286 6.739126 8.961946 3.523837 37 H 3.200004 6.121700 5.599284 7.450807 2.517874 38 H 2.880840 3.214773 1.007404 2.502115 4.461730 39 H 4.403014 1.005754 3.201916 2.476692 6.350152 40 H 4.641317 3.215496 2.522927 1.002813 6.614014 16 17 18 19 20 16 O 0.000000 17 O 2.242201 0.000000 18 O 4.411738 4.451436 0.000000 19 O 3.624037 5.371805 4.184127 0.000000 20 O 3.852483 5.755923 5.983002 4.251502 0.000000 21 O 2.906927 2.799513 4.080681 5.445844 4.240338 22 O 4.281038 5.484653 5.385355 2.691680 6.394901 23 H 2.700731 3.662158 5.117415 3.337655 5.788030 24 H 3.182913 4.906221 5.880656 2.696824 5.028837 25 H 4.094748 5.122444 2.065452 2.473591 4.715263 26 H 3.747521 4.275571 2.683289 2.769804 6.102866 27 H 2.024706 4.266285 5.256573 2.703830 2.697432 28 H 3.345362 5.108037 3.902235 2.355027 2.432137 29 H 2.759857 4.112868 5.284642 4.779686 2.054548 30 H 3.336930 2.631350 2.426543 5.104185 5.499299 31 H 6.594569 7.326874 5.872335 7.031218 4.643751 32 H 5.147718 5.240849 0.957050 4.330931 6.633884 33 H 4.288235 5.905275 4.630514 0.963306 5.155909 34 H 4.206089 6.031824 6.775224 5.069265 0.957353 35 H 3.170508 2.444868 4.638416 6.126499 4.988149 36 H 4.547520 5.367643 5.178178 3.285833 7.038489 37 H 2.351433 0.961309 5.120817 5.486152 6.091778 38 H 4.872636 5.192060 2.422336 5.043665 5.007910 39 H 5.058719 6.225096 5.899855 5.903154 2.566157 40 H 6.520139 6.938851 4.705816 6.770513 5.439510 21 22 23 24 25 21 O 0.000000 22 O 6.778480 0.000000 23 H 5.394724 2.081466 0.000000 24 H 5.983220 2.020625 1.770351 0.000000 25 H 4.531248 4.450891 4.655208 4.784978 0.000000 26 H 5.159350 2.812270 2.969644 3.810415 2.528613 27 H 4.234201 3.975367 3.169464 2.420294 4.085640 28 H 3.987999 4.850601 4.680267 4.209925 2.319057 29 H 2.382999 6.494291 5.321220 5.180766 4.724235 30 H 2.063329 6.110346 4.977058 5.950964 3.668552 31 H 4.629984 9.433639 8.851770 8.751756 5.587452 32 H 5.034245 5.400944 5.462710 6.190873 2.213697 33 H 6.279770 2.113951 3.358181 2.698526 3.028629 34 H 4.517276 7.025801 6.251565 5.476653 5.622663 35 H 0.958774 7.160104 5.576363 6.343509 5.307220 36 H 6.890882 0.956924 2.213164 2.788198 4.581154 37 H 3.638876 5.194723 3.216142 4.544752 5.622104 38 H 3.360415 7.001746 6.536039 6.922874 2.882773 39 H 3.724525 8.200597 7.442897 7.130436 5.222589 40 H 4.462314 9.031570 8.541478 8.693469 4.838066 26 27 28 29 30 26 H 0.000000 27 H 4.295976 0.000000 28 H 4.005936 2.534750 0.000000 29 H 5.709398 2.864112 3.017700 0.000000 30 H 3.862126 4.861711 4.265085 4.040593 0.000000 31 H 7.744152 6.597061 4.752201 4.471905 5.502895 32 H 2.682653 5.831576 4.389648 6.124911 3.349281 33 H 2.777483 3.427596 3.300859 5.703206 5.755677 34 H 6.871909 3.139316 3.364205 2.155579 6.027692 35 H 5.593035 4.761444 4.858284 3.004068 2.331578 36 H 2.498145 4.621841 5.349661 6.927979 5.969587 37 H 4.451622 4.272385 5.530508 4.579156 3.535986 38 H 4.710261 5.444336 3.524380 4.348553 2.788669 39 H 7.064203 4.783848 3.575704 2.529520 5.159105 40 H 6.950036 6.819534 4.762592 5.014356 4.678947 31 32 33 34 35 31 H 0.000000 32 H 6.489479 0.000000 33 H 7.932460 4.612269 0.000000 34 H 4.998195 7.475279 5.948448 0.000000 35 H 5.400403 5.589274 6.910297 5.150837 0.000000 36 H 9.748006 5.123617 2.727700 7.686019 7.205313 37 H 8.135484 5.834690 5.921760 6.316895 3.276859 38 H 3.501219 3.061583 5.788317 5.726201 4.149389 39 H 2.290037 6.637617 6.860712 2.752107 4.510307 40 H 1.715531 5.237900 7.592468 5.982696 5.220564 36 37 38 39 40 36 H 0.000000 37 H 5.076949 0.000000 38 H 7.050543 6.034442 0.000000 39 H 8.654379 6.868522 4.021060 0.000000 40 H 9.195871 7.816058 2.306652 3.476432 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.111470 0.172870 -0.635081 2 6 0 0.818432 -1.320484 1.137806 3 6 0 3.324697 0.957645 0.281928 4 6 0 -0.755142 -0.429186 -0.530431 5 6 0 0.314892 -0.654328 -1.607439 6 6 0 1.689474 -0.584573 -0.923934 7 6 0 1.929784 0.821191 -0.334975 8 6 0 0.832763 1.006721 0.722204 9 6 0 -0.538118 0.970927 0.047966 10 6 0 -1.666648 1.423670 0.957574 11 6 0 -0.577829 -1.522183 0.535817 12 7 0 -2.944344 1.080211 0.318368 13 7 0 -2.075931 -0.497047 -1.125540 14 7 0 -4.333062 -0.056148 -1.121815 15 8 0 1.777661 -1.534465 0.132920 16 8 0 0.952037 -0.033920 1.688076 17 8 0 1.002546 -2.231350 2.131038 18 8 0 0.061521 -1.903534 -2.207428 19 8 0 1.769987 1.811752 -1.321592 20 8 0 -1.582931 2.805975 1.095997 21 8 0 -1.597487 -1.416106 1.488794 22 8 0 4.295460 1.083894 -0.740772 23 1 0 3.544155 0.124195 0.946540 24 1 0 3.354668 1.882217 0.859390 25 1 0 0.249063 0.148996 -2.341730 26 1 0 2.463954 -0.850461 -1.642282 27 1 0 0.968097 1.944340 1.257185 28 1 0 -0.518041 1.681430 -0.779289 29 1 0 -1.624460 0.926500 1.924861 30 1 0 -0.588633 -2.501119 0.052727 31 1 0 -5.119305 0.494392 -0.831453 32 1 0 0.467675 -1.928731 -3.073655 33 1 0 2.630878 1.920280 -1.739979 34 1 0 -1.875854 3.066909 1.969286 35 1 0 -1.435876 -2.060783 2.179823 36 1 0 4.623609 0.218310 -0.983231 37 1 0 1.813307 -2.021478 2.602988 38 1 0 -2.228622 -1.223840 -1.806216 39 1 0 -3.764532 1.511170 0.709657 40 1 0 -4.482086 -0.733011 -1.846579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4743410 0.2594488 0.2425673 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2279.0782102833 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2279.0384590635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55314 LenP2D= 114200. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.35D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003544 0.000362 -0.000096 Ang= 0.41 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17992803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2441 2157. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2438 2002. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -1196.07502149 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55314 LenP2D= 114200. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005940254 -0.000407618 0.002214220 2 6 0.000365970 0.000018016 0.000314806 3 6 0.000149609 -0.000085969 -0.000149280 4 6 0.001962918 -0.000485839 0.000657324 5 6 -0.000493476 0.000079446 -0.000304919 6 6 0.000128706 0.000053960 0.000156739 7 6 -0.000056324 -0.000025060 -0.000119359 8 6 0.000341141 0.000150695 0.000323590 9 6 -0.000883431 0.000297595 -0.000447443 10 6 0.001551290 -0.001912772 0.000779005 11 6 -0.000570138 0.000200902 -0.000034671 12 7 -0.002224314 0.000656093 -0.001381737 13 7 -0.003159289 -0.000561240 -0.000785706 14 7 -0.003252471 0.000402626 -0.001506073 15 8 -0.000189183 -0.000091235 -0.000048802 16 8 -0.000219025 0.000029283 -0.000188005 17 8 0.000074643 -0.000161152 -0.000225189 18 8 0.000226942 -0.000078264 0.000126682 19 8 -0.000043126 0.000085776 0.000042363 20 8 0.000245234 0.001193995 0.000020367 21 8 0.000168556 0.000027231 -0.000106482 22 8 -0.000095927 0.000019607 0.000149779 23 1 -0.000005170 0.000027499 0.000010865 24 1 -0.000013768 0.000003696 0.000028282 25 1 0.000126462 0.000022194 0.000037382 26 1 0.000011368 0.000010287 0.000024313 27 1 0.000048081 -0.000001623 -0.000021607 28 1 0.000026036 -0.000009056 0.000106935 29 1 -0.000203282 0.000174844 -0.000080238 30 1 0.000037139 -0.000022888 0.000031590 31 1 0.000023777 0.000186628 -0.000090228 32 1 -0.000168734 -0.000037422 -0.000073056 33 1 0.000023793 -0.000065854 0.000029684 34 1 -0.000159384 -0.000175490 -0.000076359 35 1 -0.000025739 0.000001333 -0.000027455 36 1 -0.000000623 0.000006319 -0.000040861 37 1 -0.000018139 0.000020012 0.000063181 38 1 0.000350897 0.000309242 0.000300167 39 1 0.000161602 0.000259386 0.000205719 40 1 -0.000182873 -0.000115187 0.000084479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940254 RMS 0.000855152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003752655 RMS 0.000304967 Search for a local minimum. Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.56D-04 DEPred=-1.38D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 1.5003D+00 2.3683D-01 Trust test= 1.13D+00 RLast= 7.89D-02 DXMaxT set to 8.92D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00363 0.00382 0.00965 0.01191 0.01272 Eigenvalues --- 0.01446 0.01453 0.01516 0.01539 0.01567 Eigenvalues --- 0.01572 0.01663 0.01709 0.02160 0.02245 Eigenvalues --- 0.02420 0.02996 0.03119 0.03217 0.03223 Eigenvalues --- 0.03713 0.04154 0.04370 0.04494 0.04771 Eigenvalues --- 0.04945 0.05035 0.05042 0.05173 0.05428 Eigenvalues --- 0.05598 0.05743 0.05879 0.05941 0.06077 Eigenvalues --- 0.06225 0.06392 0.06511 0.06637 0.06896 Eigenvalues --- 0.07060 0.07608 0.07773 0.08155 0.08690 Eigenvalues --- 0.09044 0.09934 0.10475 0.11138 0.11350 Eigenvalues --- 0.11394 0.11944 0.13074 0.13800 0.14570 Eigenvalues --- 0.15007 0.15411 0.15929 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16018 0.16168 Eigenvalues --- 0.16334 0.16736 0.18292 0.22058 0.22471 Eigenvalues --- 0.23511 0.25131 0.26072 0.26449 0.26821 Eigenvalues --- 0.27051 0.27576 0.28042 0.29367 0.29410 Eigenvalues --- 0.29711 0.34543 0.34733 0.34756 0.34769 Eigenvalues --- 0.34784 0.34804 0.35015 0.35035 0.35632 Eigenvalues --- 0.36585 0.38707 0.39050 0.40230 0.41396 Eigenvalues --- 0.42750 0.43593 0.43818 0.44175 0.45312 Eigenvalues --- 0.46257 0.46654 0.47298 0.47711 0.48810 Eigenvalues --- 0.51504 0.52087 0.54903 0.55298 0.55853 Eigenvalues --- 0.56168 0.56269 0.56284 0.67171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.07333811D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.01694 -0.74342 -0.40498 0.13146 Iteration 1 RMS(Cart)= 0.00828206 RMS(Int)= 0.00009259 Iteration 2 RMS(Cart)= 0.00008263 RMS(Int)= 0.00006196 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50719 0.00081 0.00166 0.00033 0.00203 2.50922 R2 2.50820 0.00151 0.00187 0.00164 0.00355 2.51175 R3 2.52237 -0.00375 -0.00476 -0.00257 -0.00734 2.51504 R4 2.89851 -0.00018 -0.00002 -0.00075 -0.00077 2.89774 R5 2.65619 0.00009 0.00027 -0.00002 0.00025 2.65645 R6 2.65632 0.00014 0.00045 0.00016 0.00060 2.65693 R7 2.57036 0.00020 0.00062 -0.00012 0.00050 2.57086 R8 2.89379 -0.00004 -0.00010 -0.00006 -0.00016 2.89364 R9 2.67530 0.00015 0.00037 0.00017 0.00054 2.67584 R10 2.05669 -0.00003 -0.00006 -0.00008 -0.00014 2.05655 R11 2.06075 -0.00001 -0.00001 -0.00002 -0.00003 2.06072 R12 2.90035 0.00009 0.00077 0.00001 0.00079 2.90114 R13 2.89194 0.00017 -0.00024 0.00124 0.00101 2.89294 R14 2.90488 -0.00002 -0.00010 -0.00003 -0.00013 2.90474 R15 2.74059 -0.00123 -0.00356 -0.00144 -0.00500 2.73559 R16 2.90399 -0.00014 -0.00014 -0.00071 -0.00085 2.90314 R17 2.66223 0.00013 0.00018 0.00016 0.00034 2.66257 R18 2.06045 0.00005 0.00026 0.00000 0.00027 2.06071 R19 2.91581 0.00004 -0.00025 0.00031 0.00005 2.91586 R20 2.69046 0.00007 -0.00007 0.00020 0.00013 2.69059 R21 2.05845 0.00000 0.00002 0.00001 0.00003 2.05848 R22 2.90029 0.00002 0.00014 -0.00013 0.00001 2.90029 R23 2.65919 0.00007 0.00010 0.00009 0.00019 2.65938 R24 2.88775 -0.00030 -0.00026 -0.00134 -0.00159 2.88616 R25 2.69249 0.00013 -0.00015 0.00050 0.00034 2.69283 R26 2.05594 0.00000 0.00009 -0.00004 0.00005 2.05599 R27 2.86961 0.00008 -0.00070 0.00103 0.00027 2.86988 R28 2.06107 0.00008 0.00017 0.00020 0.00038 2.06145 R29 2.77671 -0.00140 -0.00215 -0.00336 -0.00551 2.77120 R30 2.63001 0.00101 0.00261 0.00051 0.00312 2.63313 R31 2.05677 0.00001 0.00010 -0.00015 -0.00005 2.05672 R32 2.64502 0.00019 -0.00003 0.00063 0.00060 2.64562 R33 2.06301 0.00004 0.00009 0.00006 0.00015 2.06316 R34 1.90060 0.00017 0.00018 0.00018 0.00036 1.90096 R35 1.90372 0.00001 -0.00026 0.00006 -0.00020 1.90352 R36 1.89499 0.00015 0.00041 -0.00011 0.00030 1.89529 R37 1.89504 0.00012 0.00039 -0.00014 0.00025 1.89529 R38 1.81661 -0.00001 0.00011 -0.00016 -0.00004 1.81657 R39 1.80856 0.00001 0.00008 -0.00003 0.00005 1.80861 R40 1.82039 -0.00002 0.00004 -0.00008 -0.00004 1.82034 R41 1.80913 -0.00003 0.00000 -0.00014 -0.00014 1.80899 R42 1.81182 0.00003 0.00001 0.00006 0.00007 1.81189 R43 1.80832 -0.00002 0.00000 -0.00008 -0.00008 1.80825 A1 2.10883 -0.00087 -0.00494 -0.00044 -0.00516 2.10367 A2 2.08826 0.00062 0.00470 -0.00067 0.00392 2.09218 A3 2.08597 0.00025 0.00028 0.00115 0.00133 2.08730 A4 1.89718 0.00004 0.00106 -0.00013 0.00094 1.89812 A5 1.93962 0.00002 0.00008 0.00060 0.00067 1.94030 A6 1.89838 -0.00002 0.00081 -0.00139 -0.00058 1.89780 A7 1.93300 -0.00001 -0.00083 0.00009 -0.00074 1.93226 A8 1.90469 -0.00001 -0.00038 0.00036 -0.00002 1.90467 A9 1.89041 -0.00001 -0.00072 0.00043 -0.00029 1.89012 A10 1.91936 -0.00001 -0.00070 0.00048 -0.00022 1.91914 A11 1.94062 0.00003 -0.00017 0.00064 0.00046 1.94108 A12 1.89011 -0.00001 0.00033 -0.00052 -0.00019 1.88992 A13 1.95105 -0.00000 -0.00018 0.00036 0.00018 1.95123 A14 1.86302 -0.00001 0.00080 -0.00116 -0.00036 1.86266 A15 1.89691 0.00000 -0.00001 0.00009 0.00008 1.89698 A16 1.87607 -0.00008 -0.00077 0.00011 -0.00068 1.87540 A17 1.87761 -0.00003 0.00060 -0.00133 -0.00074 1.87687 A18 1.91785 0.00001 -0.00018 0.00058 0.00038 1.91823 A19 1.95197 -0.00007 -0.00238 0.00038 -0.00200 1.94997 A20 1.90398 0.00004 0.00093 -0.00070 0.00026 1.90424 A21 1.93522 0.00013 0.00173 0.00096 0.00267 1.93789 A22 1.88058 0.00005 0.00074 0.00049 0.00123 1.88181 A23 1.87921 -0.00001 0.00068 -0.00126 -0.00058 1.87862 A24 1.89907 -0.00004 -0.00060 -0.00009 -0.00069 1.89838 A25 1.97203 -0.00000 0.00009 -0.00003 0.00005 1.97208 A26 1.89663 -0.00000 0.00006 0.00033 0.00040 1.89702 A27 1.93438 0.00000 -0.00095 0.00055 -0.00040 1.93398 A28 1.92884 -0.00001 -0.00019 -0.00010 -0.00029 1.92855 A29 1.93402 -0.00001 0.00025 -0.00039 -0.00014 1.93388 A30 1.90878 0.00000 -0.00011 -0.00015 -0.00026 1.90852 A31 1.89111 0.00004 0.00037 0.00048 0.00085 1.89196 A32 1.94268 -0.00002 -0.00064 0.00026 -0.00039 1.94229 A33 1.85734 -0.00001 0.00035 -0.00009 0.00026 1.85760 A34 1.95716 0.00001 -0.00055 0.00073 0.00019 1.95735 A35 1.94211 -0.00000 0.00029 0.00005 0.00034 1.94245 A36 1.89987 -0.00000 -0.00021 0.00010 -0.00011 1.89976 A37 1.83562 0.00002 -0.00021 0.00011 -0.00010 1.83552 A38 1.93481 -0.00003 -0.00043 -0.00031 -0.00073 1.93407 A39 1.89303 0.00001 0.00117 -0.00073 0.00044 1.89347 A40 1.91184 0.00001 0.00018 -0.00011 0.00007 1.91192 A41 1.89528 -0.00002 -0.00057 0.00005 -0.00052 1.89477 A42 1.93262 0.00003 0.00020 0.00046 0.00066 1.93328 A43 1.93595 0.00000 0.00017 0.00002 0.00019 1.93613 A44 1.92702 -0.00002 0.00014 -0.00046 -0.00033 1.92669 A45 1.86053 -0.00001 -0.00014 0.00006 -0.00008 1.86044 A46 1.89168 0.00009 0.00155 0.00012 0.00165 1.89334 A47 1.97553 -0.00012 -0.00203 -0.00159 -0.00362 1.97191 A48 1.88803 -0.00003 0.00025 -0.00054 -0.00027 1.88776 A49 1.97732 0.00003 0.00066 0.00016 0.00081 1.97814 A50 1.87851 -0.00003 0.00009 0.00045 0.00054 1.87905 A51 1.84813 0.00006 -0.00049 0.00147 0.00099 1.84912 A52 1.89226 0.00027 0.00008 0.00128 0.00142 1.89368 A53 1.88704 0.00004 0.00069 0.00056 0.00127 1.88830 A54 1.94696 -0.00012 -0.00220 0.00149 -0.00075 1.94621 A55 1.90470 -0.00026 0.00145 -0.00460 -0.00320 1.90150 A56 1.88972 0.00014 0.00225 0.00131 0.00356 1.89328 A57 1.94225 -0.00006 -0.00216 -0.00017 -0.00231 1.93994 A58 1.85848 0.00006 0.00088 0.00008 0.00096 1.85944 A59 1.96706 -0.00003 -0.00099 0.00049 -0.00050 1.96655 A60 1.87612 -0.00000 0.00095 -0.00066 0.00028 1.87640 A61 1.91170 -0.00001 -0.00102 0.00077 -0.00025 1.91146 A62 1.90658 -0.00003 -0.00021 -0.00017 -0.00038 1.90619 A63 1.94124 0.00001 0.00046 -0.00053 -0.00006 1.94118 A64 2.19199 0.00030 0.00291 -0.00046 0.00227 2.19426 A65 2.05997 -0.00023 0.00033 0.00055 0.00045 2.06042 A66 2.02608 -0.00006 0.00104 -0.00019 0.00042 2.02649 A67 2.13565 0.00031 0.00350 0.00026 0.00362 2.13927 A68 2.08927 -0.00055 -0.00076 -0.00083 -0.00205 2.08723 A69 2.03651 0.00027 0.00513 0.00045 0.00519 2.04170 A70 2.11505 -0.00006 -0.00171 0.00103 -0.00070 2.11435 A71 2.11222 -0.00017 -0.00284 0.00098 -0.00188 2.11035 A72 2.05253 0.00022 0.00390 -0.00195 0.00193 2.05446 A73 1.96801 -0.00006 -0.00035 -0.00050 -0.00086 1.96715 A74 1.97704 -0.00005 -0.00035 -0.00003 -0.00039 1.97665 A75 1.90335 -0.00011 0.00039 -0.00147 -0.00107 1.90228 A76 1.90974 -0.00006 -0.00001 -0.00051 -0.00052 1.90922 A77 1.85703 -0.00002 -0.00017 -0.00011 -0.00028 1.85674 A78 1.92094 -0.00029 0.00070 -0.00371 -0.00302 1.91792 A79 1.89332 -0.00002 -0.00054 0.00032 -0.00022 1.89311 A80 1.91507 -0.00004 -0.00015 -0.00022 -0.00037 1.91470 D1 -0.03176 0.00010 0.02519 -0.00118 0.02392 -0.00784 D2 -3.05992 -0.00001 -0.01842 -0.00009 -0.01855 -3.07848 D3 3.12710 0.00000 0.01919 -0.00380 0.01532 -3.14076 D4 0.09894 -0.00011 -0.02442 -0.00270 -0.02715 0.07178 D5 0.16123 -0.00004 -0.02410 0.00173 -0.02229 0.13894 D6 3.07278 0.00012 0.01585 0.00116 0.01690 3.08968 D7 -2.99761 0.00006 -0.01804 0.00433 -0.01368 -3.01130 D8 -0.08606 0.00022 0.02191 0.00376 0.02550 -0.06056 D9 0.08354 0.00008 0.00819 0.00102 0.00924 0.09278 D10 3.13478 0.00003 -0.00064 0.00176 0.00114 3.13592 D11 -3.04102 -0.00000 0.00235 -0.00154 0.00079 -3.04023 D12 0.01022 -0.00006 -0.00648 -0.00081 -0.00731 0.00291 D13 -1.11488 -0.00000 0.00162 -0.00125 0.00037 -1.11452 D14 3.07187 -0.00002 0.00288 -0.00255 0.00034 3.07221 D15 0.92666 -0.00001 0.00228 -0.00174 0.00054 0.92721 D16 1.01675 0.00002 0.00134 -0.00084 0.00050 1.01725 D17 -1.07968 0.00001 0.00261 -0.00213 0.00048 -1.07921 D18 3.05829 0.00002 0.00200 -0.00132 0.00068 3.05897 D19 3.09634 -0.00000 0.00101 -0.00082 0.00019 3.09652 D20 0.99991 -0.00001 0.00227 -0.00212 0.00016 1.00006 D21 -1.14530 -0.00000 0.00167 -0.00131 0.00036 -1.14494 D22 1.11558 -0.00001 -0.00052 0.00033 -0.00019 1.11539 D23 -1.02007 -0.00005 -0.00078 -0.00040 -0.00118 -1.02125 D24 -3.09962 -0.00002 0.00085 -0.00121 -0.00036 -3.09998 D25 -1.09997 0.00004 0.00116 0.00026 0.00141 -1.09856 D26 1.01073 0.00009 0.00199 0.00056 0.00255 1.01328 D27 3.09887 0.00006 0.00057 0.00133 0.00190 3.10077 D28 -2.98577 -0.00001 -0.00186 -0.00079 -0.00265 -2.98842 D29 1.23018 -0.00004 -0.00339 -0.00004 -0.00343 1.22674 D30 -0.87565 -0.00001 -0.00172 -0.00063 -0.00235 -0.87800 D31 1.31959 -0.00002 -0.00254 0.00208 -0.00046 1.31913 D32 -2.91296 0.00001 -0.00296 0.00272 -0.00024 -2.91321 D33 -0.82768 0.00002 -0.00148 0.00191 0.00043 -0.82725 D34 -0.85093 -0.00002 -0.00168 0.00082 -0.00086 -0.85180 D35 1.19970 -0.00000 -0.00211 0.00146 -0.00064 1.19905 D36 -2.99821 0.00001 -0.00063 0.00065 0.00003 -2.99818 D37 -2.93388 -0.00004 -0.00178 0.00066 -0.00112 -2.93499 D38 -0.88325 -0.00001 -0.00220 0.00131 -0.00090 -0.88414 D39 1.20204 -0.00000 -0.00072 0.00049 -0.00023 1.20181 D40 -1.58709 -0.00003 -0.00423 -0.00117 -0.00540 -1.59250 D41 0.57738 -0.00000 -0.00509 0.00026 -0.00484 0.57254 D42 2.64943 -0.00001 -0.00471 -0.00016 -0.00486 2.64457 D43 1.08004 -0.00009 -0.00101 -0.00107 -0.00207 1.07796 D44 -3.07098 -0.00007 -0.00008 -0.00155 -0.00164 -3.07262 D45 -0.97335 -0.00009 -0.00117 -0.00168 -0.00285 -0.97620 D46 -1.02476 0.00006 0.00191 -0.00084 0.00107 -1.02369 D47 1.10740 0.00008 0.00284 -0.00132 0.00151 1.10891 D48 -3.07815 0.00005 0.00175 -0.00145 0.00030 -3.07785 D49 -3.13326 -0.00008 -0.00045 -0.00152 -0.00194 -3.13520 D50 -1.00109 -0.00006 0.00049 -0.00201 -0.00151 -1.00260 D51 1.09654 -0.00009 -0.00060 -0.00213 -0.00272 1.09382 D52 -1.10415 0.00008 0.00170 0.00072 0.00241 -1.10174 D53 2.97010 0.00004 0.00113 0.00157 0.00271 2.97280 D54 0.92789 0.00007 0.00275 0.00103 0.00378 0.93167 D55 0.95303 -0.00005 0.00060 -0.00062 -0.00003 0.95300 D56 -1.25590 -0.00009 0.00003 0.00023 0.00026 -1.25564 D57 2.98507 -0.00006 0.00165 -0.00031 0.00133 2.98641 D58 3.10024 0.00009 0.00184 0.00035 0.00220 3.10243 D59 0.89130 0.00006 0.00127 0.00121 0.00249 0.89379 D60 -1.15091 0.00008 0.00289 0.00067 0.00356 -1.14735 D61 1.08645 -0.00008 -0.00285 0.00080 -0.00205 1.08439 D62 -3.06491 -0.00008 -0.00411 0.00189 -0.00222 -3.06713 D63 -0.93472 -0.00010 -0.00432 0.00162 -0.00270 -0.93742 D64 -0.96982 0.00008 -0.00093 0.00128 0.00036 -0.96946 D65 1.16201 0.00007 -0.00219 0.00237 0.00019 1.16220 D66 -2.99098 0.00006 -0.00240 0.00209 -0.00029 -2.99127 D67 -3.09920 -0.00001 -0.00168 0.00123 -0.00047 -3.09967 D68 -0.96737 -0.00002 -0.00295 0.00232 -0.00064 -0.96801 D69 1.16282 -0.00003 -0.00315 0.00205 -0.00112 1.16170 D70 -2.63674 -0.00000 0.01074 -0.00215 0.00866 -2.62808 D71 0.72837 -0.00005 -0.02712 -0.00144 -0.02867 0.69969 D72 -0.58412 -0.00007 0.01025 -0.00210 0.00821 -0.57591 D73 2.78098 -0.00012 -0.02760 -0.00138 -0.02912 2.75186 D74 1.57305 -0.00005 0.00904 -0.00146 0.00766 1.58071 D75 -1.34504 -0.00010 -0.02881 -0.00075 -0.02967 -1.37471 D76 -1.10611 -0.00001 -0.00079 0.00061 -0.00018 -1.10628 D77 0.99044 0.00002 -0.00028 0.00089 0.00061 0.99104 D78 3.03257 0.00001 0.00022 0.00046 0.00068 3.03325 D79 3.10334 -0.00003 -0.00217 0.00187 -0.00030 3.10304 D80 -1.08330 0.00000 -0.00166 0.00215 0.00049 -1.08281 D81 0.95884 -0.00001 -0.00116 0.00172 0.00056 0.95940 D82 0.94885 -0.00003 -0.00106 0.00095 -0.00011 0.94875 D83 3.04540 0.00000 -0.00055 0.00123 0.00068 3.04608 D84 -1.19565 -0.00001 -0.00005 0.00080 0.00075 -1.19490 D85 2.75990 0.00007 0.00895 0.00580 0.01476 2.77465 D86 -1.44876 0.00012 0.01038 0.00555 0.01593 -1.43283 D87 0.68473 0.00012 0.00982 0.00636 0.01618 0.70091 D88 -3.08146 0.00000 0.00039 0.00064 0.00104 -3.08042 D89 1.08854 -0.00001 0.00048 0.00011 0.00058 1.08913 D90 -0.95402 -0.00002 -0.00057 0.00106 0.00049 -0.95352 D91 1.07963 -0.00000 -0.00004 0.00088 0.00084 1.08048 D92 -1.03355 -0.00002 0.00005 0.00034 0.00039 -1.03316 D93 -3.07611 -0.00003 -0.00100 0.00130 0.00030 -3.07581 D94 -0.95683 -0.00001 -0.00032 0.00055 0.00024 -0.95659 D95 -3.07002 -0.00002 -0.00023 0.00002 -0.00021 -3.07023 D96 1.17061 -0.00003 -0.00128 0.00097 -0.00030 1.17031 D97 -1.05789 0.00000 -0.00002 0.00000 -0.00001 -1.05790 D98 1.06102 0.00001 0.00015 -0.00006 0.00009 1.06111 D99 -3.13139 0.00001 -0.00022 0.00045 0.00022 -3.13116 D100 3.06566 -0.00001 0.00115 -0.00170 -0.00055 3.06511 D101 -1.10086 -0.00001 0.00111 -0.00171 -0.00060 -1.10146 D102 0.93626 -0.00001 0.00072 -0.00135 -0.00062 0.93563 D103 -1.09451 0.00001 0.00052 -0.00072 -0.00020 -1.09471 D104 1.02216 0.00001 0.00048 -0.00073 -0.00025 1.02191 D105 3.05928 0.00001 0.00009 -0.00037 -0.00027 3.05900 D106 0.97631 -0.00001 0.00049 -0.00138 -0.00089 0.97542 D107 3.09298 -0.00001 0.00045 -0.00139 -0.00094 3.09204 D108 -1.15309 -0.00001 0.00006 -0.00103 -0.00097 -1.15406 D109 0.61713 0.00003 -0.00090 0.00426 0.00337 0.62050 D110 -1.54349 0.00005 0.00022 0.00348 0.00370 -1.53979 D111 2.73271 0.00004 0.00003 0.00394 0.00397 2.73668 D112 1.13801 -0.00002 -0.00084 0.00014 -0.00070 1.13732 D113 -2.93728 -0.00007 -0.00183 -0.00174 -0.00356 -2.94084 D114 -0.90017 -0.00001 -0.00199 0.00046 -0.00153 -0.90170 D115 -0.95393 -0.00000 -0.00035 0.00013 -0.00022 -0.95415 D116 1.25397 -0.00006 -0.00134 -0.00175 -0.00309 1.25088 D117 -2.99210 0.00001 -0.00150 0.00045 -0.00105 -2.99316 D118 -3.01242 0.00002 -0.00037 0.00034 -0.00003 -3.01246 D119 -0.80453 -0.00004 -0.00136 -0.00154 -0.00290 -0.80743 D120 1.23258 0.00003 -0.00152 0.00066 -0.00086 1.23172 D121 -1.04321 -0.00004 -0.00180 0.00017 -0.00163 -1.04484 D122 1.05859 -0.00004 -0.00184 0.00008 -0.00176 1.05683 D123 -3.12609 -0.00006 -0.00166 -0.00043 -0.00210 -3.12819 D124 -0.77017 -0.00010 -0.00070 -0.00152 -0.00224 -0.77241 D125 -2.83300 0.00004 -0.00285 0.00294 0.00007 -2.83293 D126 1.30911 0.00018 0.00079 0.00182 0.00260 1.31171 D127 -2.93294 -0.00015 -0.00166 -0.00053 -0.00222 -2.93516 D128 1.28741 -0.00002 -0.00381 0.00393 0.00010 1.28751 D129 -0.85366 0.00012 -0.00017 0.00280 0.00262 -0.85104 D130 1.29535 -0.00017 -0.00183 -0.00211 -0.00395 1.29140 D131 -0.76749 -0.00003 -0.00397 0.00234 -0.00163 -0.76912 D132 -2.90856 0.00010 -0.00033 0.00122 0.00089 -2.90767 D133 0.35043 0.00005 -0.01137 0.00148 -0.00994 0.34048 D134 -2.90264 0.00015 0.03138 0.00045 0.03180 -2.87084 D135 2.40200 0.00011 -0.00969 0.00032 -0.00941 2.39260 D136 -0.85107 0.00021 0.03305 -0.00071 0.03234 -0.81873 D137 -1.76455 -0.00004 -0.01009 -0.00184 -0.01198 -1.77652 D138 1.26557 0.00006 0.03265 -0.00287 0.02977 1.29534 D139 -2.56493 0.00023 0.01366 0.00409 0.01779 -2.54715 D140 1.66338 0.00003 0.01238 0.00478 0.01714 1.68052 D141 -0.42099 0.00006 0.01001 0.00622 0.01621 -0.40477 D142 -1.00339 0.00004 0.00131 0.00087 0.00218 -1.00121 D143 -3.06890 -0.00002 0.00153 -0.00006 0.00147 -3.06743 D144 1.10499 0.00002 0.00217 -0.00002 0.00215 1.10714 Item Value Threshold Converged? Maximum Force 0.003753 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.038581 0.001800 NO RMS Displacement 0.008272 0.001200 NO Predicted change in Energy=-5.334276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.129523 0.125619 0.697611 2 6 0 -0.774485 -1.292233 -1.206272 3 6 0 -3.289047 0.959011 -0.298268 4 6 0 0.775022 -0.473750 0.521475 5 6 0 -0.314356 -0.738770 1.570238 6 6 0 -1.677203 -0.637141 0.868487 7 6 0 -1.904240 0.792260 0.333568 8 6 0 -0.790246 1.016617 -0.698033 9 6 0 0.569081 0.948916 -0.005025 10 6 0 1.714489 1.429395 -0.878838 11 6 0 0.611366 -1.521493 -0.591271 12 7 0 2.978552 1.059861 -0.233791 13 7 0 2.082913 -0.567262 1.134871 14 7 0 4.335685 -0.114403 1.206390 15 8 0 -1.750871 -1.543888 -0.226773 16 8 0 -0.897835 0.015859 -1.706742 17 8 0 -0.943855 -2.162148 -2.238437 18 8 0 -0.073727 -2.012110 2.123328 19 8 0 -1.756933 1.740631 1.362809 20 8 0 1.640922 2.817997 -0.967781 21 8 0 1.645903 -1.379033 -1.523709 22 8 0 -4.274951 1.046683 0.714325 23 1 0 -3.501089 0.154841 -1.000192 24 1 0 -3.307403 1.906959 -0.836990 25 1 0 -0.257962 0.033896 2.337676 26 1 0 -2.463657 -0.928837 1.563452 27 1 0 -0.913987 1.975429 -1.197105 28 1 0 0.539153 1.626610 0.849282 29 1 0 1.683553 0.970522 -1.865259 30 1 0 0.613191 -2.519385 -0.148343 31 1 0 5.125574 0.451334 0.957562 32 1 0 -0.505888 -2.075475 2.974926 33 1 0 -2.623251 1.832198 1.773934 34 1 0 1.935155 3.104994 -1.832328 35 1 0 1.492594 -1.993415 -2.243676 36 1 0 -4.612549 0.173512 0.912385 37 1 0 -1.747995 -1.932444 -2.712427 38 1 0 2.220049 -1.303261 1.808778 39 1 0 3.802839 1.522935 -0.577361 40 1 0 4.466751 -0.813031 1.913949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.569064 0.000000 3 C 6.548615 3.495082 0.000000 4 C 2.435968 2.460893 4.386507 0.000000 5 C 3.656357 2.868284 3.901610 1.535215 0.000000 6 C 4.869868 2.355562 2.550894 2.482040 1.536273 7 C 5.090747 2.827113 1.531246 2.969265 2.530047 8 C 4.255148 2.364180 2.531232 2.481624 2.907389 9 C 2.779816 2.875919 3.869270 1.530879 2.471882 10 C 2.487437 3.702630 5.059022 2.542722 3.849042 11 C 3.273424 1.533418 4.631627 1.537124 2.478253 12 N 1.327822 4.534683 6.268742 2.788895 4.163272 13 N 1.329163 3.764473 5.765531 1.447611 2.442510 14 N 1.330900 5.772527 7.845557 3.643702 4.705858 15 O 5.240228 1.405731 2.938639 2.843450 2.437425 16 O 4.691756 1.405984 2.931080 2.828979 3.412992 17 O 5.517850 1.360442 4.359566 3.663652 4.114400 18 O 4.106502 3.477862 5.002996 2.377574 1.408973 19 O 5.189239 4.094344 2.391125 3.467293 2.876019 20 O 3.498337 4.773370 5.311183 3.715274 4.786987 21 O 3.065839 2.442658 5.596597 2.400157 3.718207 22 O 7.461560 4.627363 1.415993 5.277418 4.427950 23 H 6.844589 3.093681 1.088278 4.582108 4.190575 24 H 6.852896 4.097179 1.090488 4.917255 4.664007 25 H 3.764742 3.819029 4.122076 2.150197 1.090483 26 H 5.757188 3.264465 2.776912 3.432471 2.157699 27 H 4.833396 3.270652 2.735311 3.435804 3.922324 28 H 2.997665 3.804023 4.051873 2.138832 2.615965 29 H 3.061534 3.405330 5.213669 2.933913 4.326194 30 H 3.747480 2.133251 5.229644 2.158580 2.642812 31 H 2.039090 6.521726 8.522952 4.469145 5.602193 32 H 4.821534 4.262398 5.260027 3.197761 1.948490 33 H 6.096335 4.696982 2.345157 4.293520 3.461556 34 H 4.087025 5.202855 5.852425 4.437759 5.604665 35 H 3.977563 2.589886 5.946892 3.235792 4.402856 36 H 7.745199 4.622538 1.958149 5.440375 4.442915 37 H 6.297155 1.904231 4.069831 4.353335 4.671338 38 H 2.025718 4.249457 6.317251 2.105551 2.607444 39 H 2.007835 5.410415 7.119744 3.789705 5.165151 40 H 2.036841 6.118494 8.257508 3.960172 4.794021 6 7 8 9 10 6 C 0.000000 7 C 1.543007 0.000000 8 C 2.444503 1.534770 0.000000 9 C 2.885203 2.501300 1.527290 0.000000 10 C 4.339043 3.869246 2.544951 1.518673 0.000000 11 C 2.854911 3.540770 2.901365 2.539368 3.163434 12 N 5.076504 4.922922 3.797530 2.422848 1.466457 13 N 3.770188 4.288096 3.758092 2.426900 2.859616 14 N 6.045020 6.365573 5.584014 4.097009 3.688110 15 O 1.423801 2.407299 2.775080 3.412539 4.612410 16 O 2.768687 2.403854 1.424986 2.432751 3.083464 17 O 3.537856 4.033122 3.535674 4.117745 4.670599 18 O 2.456888 3.797171 4.200793 3.702805 4.904557 19 O 2.429920 1.407283 2.388671 2.812139 4.143987 20 O 5.130284 4.285474 3.037813 2.359916 1.393391 21 O 4.161255 4.557138 3.515069 2.980821 2.882331 22 O 3.099568 2.414535 3.760163 4.898130 6.209512 23 H 2.728691 2.176039 2.860529 4.264645 5.370425 24 H 3.469675 2.140473 2.673592 4.078865 5.044722 25 H 2.150129 2.702183 3.234903 2.647548 4.022928 26 H 1.089298 2.188090 3.420440 3.896611 5.383581 27 H 3.416825 2.173350 1.087982 2.162007 2.703393 28 H 3.168150 2.632920 2.129220 1.090874 2.099216 29 H 4.620890 4.211754 2.735731 2.168636 1.088369 30 H 3.134117 4.187682 3.843840 3.471541 4.164054 31 H 6.889884 7.065684 6.169074 4.683566 3.995557 32 H 2.806754 4.141988 4.809628 4.379796 5.662657 33 H 2.795082 1.916535 3.183662 3.759770 5.100534 34 H 5.860641 4.978031 3.616041 3.139087 1.940481 35 H 4.644637 5.093196 4.081748 3.810741 3.691565 36 H 3.045545 2.837749 4.232526 5.319040 6.694560 37 H 3.808644 4.089806 3.697571 4.582696 5.162636 38 H 4.064043 4.855637 4.552781 3.329847 3.866043 39 H 6.065251 5.825326 4.622483 3.333805 2.112071 40 H 6.234749 6.757520 6.148665 4.688150 4.516977 11 12 13 14 15 11 C 0.000000 12 N 3.520617 0.000000 13 N 2.460807 2.307149 0.000000 14 N 4.368299 2.301049 2.298952 0.000000 15 O 2.390298 5.398796 4.183990 6.414324 0.000000 16 O 2.425988 4.276202 4.159286 5.991080 2.313177 17 O 2.354211 5.457585 4.804602 6.628246 2.253955 18 O 2.842377 4.930458 2.777719 4.887227 2.924897 19 O 4.479813 5.043550 4.485838 6.370684 3.648955 20 O 4.475814 2.327883 4.009549 4.537371 5.574889 21 O 1.400001 3.063992 2.813894 4.035797 3.639684 22 O 5.672407 7.315218 6.572983 8.702489 3.737339 23 H 4.459775 6.587274 6.021710 8.145951 2.558733 24 H 5.212620 6.371393 6.250241 8.165666 3.834514 25 H 3.428366 4.259116 2.699597 4.733223 3.360741 26 H 3.801294 6.066518 4.581016 6.857248 2.022685 27 H 3.862926 4.113162 4.569989 6.140297 3.745332 28 H 3.462796 2.728538 2.697745 4.191934 4.056373 29 H 2.997126 2.084872 3.394857 4.200702 4.560939 30 H 1.091777 4.291065 2.759983 4.634243 2.558620 31 H 5.164204 2.529690 3.213529 1.002945 7.257346 32 H 3.777951 5.680451 3.516019 5.514921 3.476126 33 H 5.225341 6.000639 5.321070 7.248321 4.020178 34 H 4.969609 2.797600 4.723512 5.035957 6.146275 35 H 1.931247 3.945910 3.714428 4.849414 3.845782 36 H 5.694148 7.728140 6.739989 8.957692 3.526520 37 H 3.199182 6.118641 5.598328 7.461472 2.515842 38 H 2.897538 3.214306 1.007299 2.500434 4.468734 39 H 4.410695 1.005946 3.202938 2.479227 6.353897 40 H 4.652100 3.214848 2.519930 1.002946 6.616319 16 17 18 19 20 16 O 0.000000 17 O 2.242439 0.000000 18 O 4.411491 4.450240 0.000000 19 O 3.624229 5.372314 4.182659 0.000000 20 O 3.852704 5.753042 5.985391 4.258848 0.000000 21 O 2.906860 2.798385 4.081519 5.444593 4.233691 22 O 4.281247 5.487404 5.384402 2.691191 6.400358 23 H 2.701010 3.666215 5.118482 3.337751 5.790831 24 H 3.184139 4.909994 5.880412 2.696430 5.033191 25 H 4.094763 5.121901 2.065436 2.471887 4.720490 26 H 3.746787 4.276121 2.683040 2.768713 6.106838 27 H 2.024822 4.266710 5.256594 2.705338 2.700013 28 H 3.345551 5.107643 3.903728 2.355573 2.436189 29 H 2.756823 4.105626 5.281378 4.780213 2.054372 30 H 3.337554 2.630685 2.426865 5.103803 5.496850 31 H 6.600729 7.340482 5.870290 7.013945 4.631506 32 H 5.142502 5.232446 0.957078 4.327435 6.640768 33 H 4.288503 5.905447 4.626106 0.963284 5.164492 34 H 4.193371 6.016346 6.772560 5.069705 0.957278 35 H 3.168538 2.442291 4.639444 6.124481 4.979919 36 H 4.547943 5.370504 5.181142 3.288356 7.045156 37 H 2.351608 0.961286 5.118012 5.486266 6.090586 38 H 4.880591 5.208449 2.421326 5.027977 5.002943 39 H 5.063903 6.234591 5.900680 5.892599 2.550196 40 H 6.524971 6.952488 4.700805 6.749754 5.429000 21 22 23 24 25 21 O 0.000000 22 O 6.778600 0.000000 23 H 5.396144 2.081781 0.000000 24 H 5.983692 2.020595 1.770329 0.000000 25 H 4.531156 4.449405 4.655519 4.783927 0.000000 26 H 5.159624 2.811491 2.970335 3.809956 2.528115 27 H 4.232272 3.976458 3.169607 2.421324 4.085903 28 H 3.986211 4.850786 4.680834 4.209287 2.321087 29 H 2.374549 6.493368 5.319228 5.181109 4.723495 30 H 2.063621 6.111871 4.980404 5.952966 3.668575 31 H 4.649200 9.422499 8.850990 8.743819 5.573279 32 H 5.035172 5.391106 5.454090 6.183767 2.217431 33 H 6.277909 2.113745 3.358557 2.700107 3.024283 34 H 4.503933 7.020506 6.240881 5.469040 5.624086 35 H 0.958812 7.159367 5.576569 6.342843 5.306903 36 H 6.892981 0.956884 2.212158 2.787213 4.584035 37 H 3.638387 5.196474 3.218983 4.548630 5.620519 38 H 3.382434 6.993218 6.538180 6.917971 2.865006 39 H 3.737561 8.194264 7.442971 7.125336 5.215821 40 H 4.482749 9.017482 8.539055 8.683517 4.818687 26 27 28 29 30 26 H 0.000000 27 H 4.296151 0.000000 28 H 4.007145 2.533968 0.000000 29 H 5.706397 2.864172 3.018084 0.000000 30 H 3.863557 4.861638 4.264975 4.033972 0.000000 31 H 7.737467 6.591036 4.735848 4.481672 5.514509 32 H 2.672059 5.829427 4.394986 6.123654 3.347268 33 H 2.773642 3.430623 3.301219 5.703926 5.753780 34 H 6.866779 3.130022 3.365334 2.149501 6.018059 35 H 5.592805 4.758011 4.855926 2.994093 2.332470 36 H 2.501360 4.623442 5.353084 6.927585 5.973709 37 H 4.450004 4.273552 5.530252 4.573885 3.534717 38 H 4.705048 5.441262 3.511437 4.353903 2.809142 39 H 7.061390 4.778837 3.563384 2.540711 5.167036 40 H 6.940231 6.812232 4.744616 5.020923 4.691974 31 32 33 34 35 31 H 0.000000 32 H 6.493681 0.000000 33 H 7.913125 4.603859 0.000000 34 H 5.000417 7.477007 5.950144 0.000000 35 H 5.424322 5.588781 6.907727 5.134086 0.000000 36 H 9.742191 5.116316 2.729618 7.681111 7.206183 37 H 8.148446 5.823168 5.921659 6.302059 3.274883 38 H 3.499321 3.063813 5.769738 5.724642 4.174673 39 H 2.292149 6.643224 6.849735 2.750653 4.525324 40 H 1.716783 5.238947 7.568684 5.982849 5.246405 36 37 38 39 40 36 H 0.000000 37 H 5.077400 0.000000 38 H 7.047609 6.048351 0.000000 39 H 8.652112 6.878219 4.023216 0.000000 40 H 9.187496 7.828123 2.301967 3.479101 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113065 0.175612 -0.639037 2 6 0 0.822311 -1.323938 1.133113 3 6 0 3.322391 0.964927 0.280882 4 6 0 -0.756299 -0.430794 -0.530101 5 6 0 0.314559 -0.649691 -1.608170 6 6 0 1.689429 -0.578775 -0.926380 7 6 0 1.926727 0.825894 -0.333534 8 6 0 0.830931 1.004917 0.726041 9 6 0 -0.540245 0.967513 0.054407 10 6 0 -1.669999 1.409307 0.968104 11 6 0 -0.574149 -1.526155 0.532799 12 7 0 -2.945311 1.068267 0.329537 13 7 0 -2.074685 -0.497461 -1.124232 14 7 0 -4.328032 -0.041992 -1.136831 15 8 0 1.781404 -1.532513 0.126774 16 8 0 0.955254 -0.038960 1.688045 17 8 0 1.008908 -2.238120 2.123192 18 8 0 0.063468 -1.897654 -2.212112 19 8 0 1.762299 1.818330 -1.317648 20 8 0 -1.593901 2.792699 1.116344 21 8 0 -1.592278 -1.424616 1.488366 22 8 0 4.290671 1.096800 -0.743853 23 1 0 3.545979 0.130860 0.943218 24 1 0 3.350758 1.888429 0.860108 25 1 0 0.245437 0.155770 -2.340022 26 1 0 2.463517 -0.839794 -1.646955 27 1 0 0.963989 1.941009 1.264309 28 1 0 -0.524630 1.681893 -0.769865 29 1 0 -1.622312 0.907769 1.932848 30 1 0 -0.584364 -2.503739 0.046792 31 1 0 -5.113085 0.512302 -0.849866 32 1 0 0.480768 -1.923729 -3.073030 33 1 0 2.621432 1.927808 -1.739336 34 1 0 -1.872909 3.041631 1.997576 35 1 0 -1.426963 -2.069866 2.178035 36 1 0 4.624158 0.233131 -0.985697 37 1 0 1.821301 -2.029318 2.592754 38 1 0 -2.224004 -1.203313 -1.827175 39 1 0 -3.763189 1.515855 0.707250 40 1 0 -4.471837 -0.709038 -1.871861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4739875 0.2594101 0.2427836 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2279.2345017731 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2279.1947538182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55315 LenP2D= 114191. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.31D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002201 -0.000161 -0.000808 Ang= -0.27 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17934075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2415 2140. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2430 2163. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -1196.07508648 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55315 LenP2D= 114191. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334653 -0.000306226 -0.000130361 2 6 0.000078718 0.000040659 0.000083157 3 6 0.000064215 0.000096140 -0.000045614 4 6 0.000290083 -0.000198727 0.000104839 5 6 -0.000144585 0.000030035 -0.000139815 6 6 0.000095711 0.000034471 0.000077406 7 6 -0.000080595 -0.000078014 -0.000057416 8 6 0.000159779 0.000064671 0.000170597 9 6 -0.000294267 0.000133798 -0.000167069 10 6 0.000427468 -0.000525255 0.000312399 11 6 -0.000122652 0.000010212 0.000074653 12 7 -0.000230985 0.000079406 0.000162443 13 7 -0.000143095 0.000141153 -0.000013614 14 7 -0.000538654 0.000164818 -0.000214033 15 8 -0.000059773 0.000015090 -0.000051230 16 8 -0.000078462 -0.000076412 -0.000078238 17 8 -0.000009187 -0.000005326 -0.000060772 18 8 0.000208439 0.000031939 0.000136767 19 8 -0.000022289 0.000081324 -0.000042099 20 8 0.000125720 0.000626743 -0.000093588 21 8 0.000027289 -0.000160194 -0.000061037 22 8 0.000006300 -0.000071983 0.000028730 23 1 -0.000005428 -0.000024229 0.000008787 24 1 0.000014293 0.000001918 -0.000023652 25 1 0.000057280 0.000000055 -0.000003920 26 1 -0.000028377 0.000002293 -0.000016873 27 1 -0.000017967 0.000002094 -0.000014578 28 1 0.000044097 -0.000043490 -0.000029417 29 1 -0.000040848 0.000014321 0.000053027 30 1 0.000019651 0.000017477 -0.000041813 31 1 0.000129635 -0.000039619 0.000066455 32 1 -0.000127769 -0.000069738 -0.000025853 33 1 -0.000003669 -0.000020620 0.000025788 34 1 -0.000167353 0.000036620 -0.000069237 35 1 -0.000017210 0.000008668 0.000003740 36 1 -0.000012483 -0.000021468 0.000003998 37 1 -0.000033357 -0.000034414 -0.000025995 38 1 -0.000014573 0.000010993 0.000039114 39 1 -0.000034651 0.000015774 0.000008064 40 1 0.000144899 0.000015044 0.000046259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626743 RMS 0.000141477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671955 RMS 0.000063194 Search for a local minimum. Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.50D-05 DEPred=-5.33D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.5003D+00 3.2839D-01 Trust test= 1.22D+00 RLast= 1.09D-01 DXMaxT set to 8.92D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00354 0.00380 0.00964 0.01192 0.01279 Eigenvalues --- 0.01440 0.01453 0.01489 0.01536 0.01552 Eigenvalues --- 0.01573 0.01663 0.01687 0.02159 0.02242 Eigenvalues --- 0.02474 0.02991 0.03120 0.03219 0.03226 Eigenvalues --- 0.03716 0.04151 0.04370 0.04503 0.04762 Eigenvalues --- 0.04945 0.05036 0.05052 0.05162 0.05430 Eigenvalues --- 0.05605 0.05755 0.05827 0.05943 0.06050 Eigenvalues --- 0.06222 0.06388 0.06526 0.06641 0.06887 Eigenvalues --- 0.07062 0.07617 0.07767 0.08160 0.08715 Eigenvalues --- 0.09042 0.09947 0.10470 0.11140 0.11350 Eigenvalues --- 0.11394 0.11969 0.13213 0.13797 0.14538 Eigenvalues --- 0.15019 0.15461 0.15960 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16021 0.16207 Eigenvalues --- 0.16541 0.16742 0.18269 0.22055 0.22356 Eigenvalues --- 0.23601 0.25120 0.26070 0.26452 0.26865 Eigenvalues --- 0.27238 0.27607 0.28080 0.29283 0.29413 Eigenvalues --- 0.29750 0.34544 0.34732 0.34743 0.34757 Eigenvalues --- 0.34784 0.34804 0.35015 0.35034 0.35383 Eigenvalues --- 0.36729 0.37199 0.39026 0.40242 0.41402 Eigenvalues --- 0.42614 0.42854 0.43654 0.44174 0.45321 Eigenvalues --- 0.46412 0.46727 0.47405 0.47710 0.49191 Eigenvalues --- 0.51457 0.52084 0.54903 0.55301 0.55853 Eigenvalues --- 0.56169 0.56268 0.56289 0.65774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.07656285D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87214 0.66048 -0.38970 -0.30993 0.16701 Iteration 1 RMS(Cart)= 0.00163965 RMS(Int)= 0.00006052 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00006043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50922 -0.00004 0.00102 -0.00080 0.00023 2.50945 R2 2.51175 0.00003 0.00126 -0.00071 0.00058 2.51233 R3 2.51504 -0.00030 -0.00281 0.00151 -0.00130 2.51373 R4 2.89774 0.00001 0.00001 -0.00020 -0.00019 2.89755 R5 2.65645 -0.00004 0.00010 -0.00008 0.00002 2.65647 R6 2.65693 0.00002 0.00018 -0.00008 0.00011 2.65703 R7 2.57086 0.00009 0.00042 -0.00024 0.00018 2.57104 R8 2.89364 -0.00006 -0.00011 -0.00004 -0.00015 2.89348 R9 2.67584 0.00003 0.00020 -0.00009 0.00011 2.67595 R10 2.05655 0.00001 -0.00001 0.00001 -0.00000 2.05654 R11 2.06072 0.00001 -0.00001 0.00004 0.00002 2.06075 R12 2.90114 0.00002 0.00027 -0.00012 0.00015 2.90129 R13 2.89294 0.00017 0.00008 0.00044 0.00055 2.89349 R14 2.90474 0.00014 0.00020 -0.00001 0.00018 2.90492 R15 2.73559 -0.00012 -0.00161 0.00073 -0.00087 2.73472 R16 2.90314 -0.00002 0.00008 -0.00015 -0.00008 2.90306 R17 2.66257 0.00009 0.00018 0.00001 0.00019 2.66276 R18 2.06071 0.00000 0.00010 -0.00007 0.00004 2.06075 R19 2.91586 -0.00001 -0.00019 0.00020 -0.00001 2.91585 R20 2.69059 -0.00002 0.00004 -0.00003 0.00001 2.69061 R21 2.05848 0.00001 0.00000 0.00002 0.00003 2.05850 R22 2.90029 -0.00002 0.00001 -0.00003 -0.00003 2.90027 R23 2.65938 0.00003 0.00007 0.00000 0.00008 2.65946 R24 2.88616 -0.00005 -0.00024 -0.00013 -0.00035 2.88580 R25 2.69283 0.00014 0.00009 0.00012 0.00021 2.69305 R26 2.05599 0.00001 0.00002 0.00001 0.00003 2.05602 R27 2.86988 0.00002 -0.00048 0.00062 0.00009 2.86996 R28 2.06145 -0.00005 0.00005 -0.00010 -0.00005 2.06140 R29 2.77120 -0.00021 -0.00098 -0.00023 -0.00123 2.76997 R30 2.63313 0.00067 0.00182 -0.00039 0.00143 2.63456 R31 2.05672 -0.00005 -0.00003 -0.00001 -0.00004 2.05668 R32 2.64562 0.00003 0.00001 0.00012 0.00013 2.64575 R33 2.06316 -0.00003 0.00003 -0.00008 -0.00005 2.06311 R34 1.90096 -0.00002 0.00025 -0.00024 0.00000 1.90096 R35 1.90352 0.00002 0.00008 -0.00010 -0.00002 1.90350 R36 1.89529 0.00006 0.00034 -0.00023 0.00011 1.89540 R37 1.89529 0.00004 0.00036 -0.00029 0.00006 1.89536 R38 1.81657 0.00004 0.00010 -0.00007 0.00003 1.81660 R39 1.80861 0.00004 0.00005 0.00000 0.00005 1.80867 R40 1.82034 0.00001 0.00002 -0.00002 0.00001 1.82035 R41 1.80899 0.00002 0.00004 -0.00003 0.00001 1.80900 R42 1.81189 -0.00000 0.00002 -0.00002 -0.00000 1.81189 R43 1.80825 0.00002 0.00002 -0.00001 0.00002 1.80826 A1 2.10367 0.00001 -0.00225 0.00129 -0.00082 2.10284 A2 2.09218 -0.00008 0.00222 -0.00188 0.00032 2.09251 A3 2.08730 0.00008 -0.00009 0.00060 0.00049 2.08780 A4 1.89812 0.00001 0.00020 -0.00019 0.00001 1.89813 A5 1.94030 0.00003 0.00025 -0.00007 0.00019 1.94048 A6 1.89780 0.00000 0.00050 -0.00053 -0.00004 1.89776 A7 1.93226 -0.00002 -0.00037 0.00039 0.00001 1.93228 A8 1.90467 -0.00002 -0.00022 0.00015 -0.00007 1.90460 A9 1.89012 -0.00000 -0.00035 0.00024 -0.00011 1.89001 A10 1.91914 -0.00006 -0.00032 0.00008 -0.00024 1.91890 A11 1.94108 0.00000 -0.00009 -0.00000 -0.00009 1.94099 A12 1.88992 0.00001 0.00014 0.00003 0.00016 1.89008 A13 1.95123 -0.00001 -0.00014 -0.00018 -0.00032 1.95091 A14 1.86266 0.00006 0.00043 0.00000 0.00043 1.86309 A15 1.89698 -0.00000 0.00002 0.00008 0.00010 1.89709 A16 1.87540 -0.00003 -0.00081 0.00006 -0.00077 1.87462 A17 1.87687 -0.00003 -0.00034 0.00009 -0.00025 1.87662 A18 1.91823 0.00002 -0.00019 0.00041 0.00021 1.91844 A19 1.94997 0.00003 -0.00040 0.00046 0.00007 1.95004 A20 1.90424 -0.00003 0.00035 -0.00025 0.00012 1.90436 A21 1.93789 0.00004 0.00132 -0.00072 0.00057 1.93847 A22 1.88181 0.00000 0.00040 -0.00012 0.00028 1.88209 A23 1.87862 -0.00002 0.00044 -0.00043 0.00001 1.87863 A24 1.89838 -0.00001 -0.00037 0.00007 -0.00030 1.89808 A25 1.97208 0.00005 -0.00014 0.00055 0.00040 1.97248 A26 1.89702 -0.00001 0.00018 -0.00024 -0.00005 1.89697 A27 1.93398 -0.00002 -0.00051 0.00017 -0.00035 1.93363 A28 1.92855 0.00002 0.00019 0.00007 0.00026 1.92881 A29 1.93388 0.00002 0.00028 -0.00003 0.00025 1.93413 A30 1.90852 0.00002 -0.00015 0.00025 0.00011 1.90862 A31 1.89196 -0.00002 -0.00012 -0.00022 -0.00033 1.89162 A32 1.94229 -0.00002 -0.00030 0.00009 -0.00021 1.94208 A33 1.85760 -0.00002 0.00009 -0.00018 -0.00009 1.85751 A34 1.95735 -0.00003 -0.00028 0.00008 -0.00020 1.95715 A35 1.94245 0.00002 0.00013 -0.00016 -0.00004 1.94241 A36 1.89976 0.00000 -0.00011 0.00007 -0.00004 1.89972 A37 1.83552 0.00002 -0.00014 0.00011 -0.00003 1.83548 A38 1.93407 0.00002 -0.00016 0.00035 0.00018 1.93426 A39 1.89347 -0.00002 0.00059 -0.00046 0.00013 1.89360 A40 1.91192 0.00002 -0.00003 0.00027 0.00025 1.91216 A41 1.89477 -0.00005 -0.00032 -0.00019 -0.00050 1.89427 A42 1.93328 -0.00001 0.00012 -0.00009 0.00002 1.93330 A43 1.93613 0.00004 0.00015 0.00007 0.00023 1.93636 A44 1.92669 0.00000 0.00010 -0.00000 0.00010 1.92679 A45 1.86044 0.00000 -0.00003 -0.00008 -0.00010 1.86034 A46 1.89334 -0.00003 0.00085 -0.00051 0.00032 1.89365 A47 1.97191 0.00001 -0.00038 -0.00008 -0.00043 1.97148 A48 1.88776 0.00000 -0.00014 -0.00018 -0.00032 1.88743 A49 1.97814 0.00005 0.00035 0.00011 0.00046 1.97859 A50 1.87905 0.00003 -0.00001 0.00019 0.00018 1.87923 A51 1.84912 -0.00006 -0.00071 0.00051 -0.00023 1.84889 A52 1.89368 -0.00001 0.00019 0.00021 0.00040 1.89408 A53 1.88830 0.00001 -0.00012 0.00054 0.00042 1.88872 A54 1.94621 -0.00005 -0.00143 0.00063 -0.00078 1.94543 A55 1.90150 0.00008 0.00158 -0.00146 0.00011 1.90161 A56 1.89328 0.00001 0.00126 -0.00071 0.00056 1.89384 A57 1.93994 -0.00004 -0.00139 0.00072 -0.00067 1.93927 A58 1.85944 -0.00003 0.00050 -0.00024 0.00026 1.85970 A59 1.96655 -0.00005 -0.00018 0.00000 -0.00018 1.96637 A60 1.87640 0.00003 0.00022 -0.00031 -0.00008 1.87632 A61 1.91146 0.00011 0.00014 0.00024 0.00038 1.91183 A62 1.90619 0.00001 -0.00022 0.00018 -0.00004 1.90616 A63 1.94118 -0.00006 -0.00041 0.00010 -0.00031 1.94087 A64 2.19426 0.00007 0.00075 -0.00076 0.00041 2.19467 A65 2.06042 -0.00001 -0.00122 0.00091 0.00002 2.06044 A66 2.02649 -0.00006 -0.00022 -0.00028 -0.00016 2.02633 A67 2.13927 -0.00001 0.00050 -0.00028 0.00066 2.13993 A68 2.08723 0.00002 -0.00194 0.00136 -0.00033 2.08690 A69 2.04170 -0.00001 0.00140 -0.00113 0.00060 2.04230 A70 2.11435 0.00008 -0.00073 0.00099 0.00028 2.11463 A71 2.11035 0.00010 -0.00117 0.00134 0.00019 2.11054 A72 2.05446 -0.00018 0.00172 -0.00228 -0.00055 2.05392 A73 1.96715 0.00002 -0.00026 0.00002 -0.00024 1.96691 A74 1.97665 -0.00001 -0.00007 0.00000 -0.00008 1.97657 A75 1.90228 0.00006 0.00039 -0.00030 0.00009 1.90237 A76 1.90922 0.00004 0.00005 0.00002 0.00007 1.90929 A77 1.85674 0.00001 -0.00003 0.00002 -0.00001 1.85673 A78 1.91792 0.00008 0.00072 -0.00086 -0.00015 1.91777 A79 1.89311 -0.00003 -0.00018 -0.00001 -0.00019 1.89292 A80 1.91470 0.00001 -0.00005 0.00004 -0.00001 1.91469 D1 -0.00784 -0.00006 0.00166 -0.00027 0.00135 -0.00649 D2 -3.07848 -0.00003 -0.00570 0.00199 -0.00363 -3.08211 D3 -3.14076 0.00001 0.00246 -0.00047 0.00190 -3.13886 D4 0.07178 0.00004 -0.00491 0.00180 -0.00308 0.06871 D5 0.13894 0.00008 -0.00112 -0.00060 -0.00166 0.13728 D6 3.08968 0.00008 0.00561 -0.00100 0.00439 3.09407 D7 -3.01130 0.00001 -0.00187 -0.00042 -0.00222 -3.01351 D8 -0.06056 0.00001 0.00485 -0.00082 0.00384 -0.05672 D9 0.09278 -0.00005 0.00057 -0.00042 0.00018 0.09295 D10 3.13592 -0.00004 -0.00096 0.00011 -0.00082 3.13510 D11 -3.04023 0.00002 0.00139 -0.00062 0.00074 -3.03949 D12 0.00291 0.00003 -0.00014 -0.00009 -0.00026 0.00265 D13 -1.11452 -0.00001 -0.00000 -0.00033 -0.00033 -1.11485 D14 3.07221 -0.00009 -0.00039 -0.00047 -0.00086 3.07135 D15 0.92721 -0.00000 0.00010 -0.00038 -0.00029 0.92692 D16 1.01725 -0.00000 -0.00017 -0.00001 -0.00019 1.01706 D17 -1.07921 -0.00009 -0.00055 -0.00016 -0.00071 -1.07992 D18 3.05897 0.00000 -0.00007 -0.00007 -0.00014 3.05883 D19 3.09652 0.00001 -0.00014 -0.00010 -0.00023 3.09629 D20 1.00006 -0.00007 -0.00052 -0.00024 -0.00076 0.99930 D21 -1.14494 0.00002 -0.00004 -0.00015 -0.00019 -1.14513 D22 1.11539 0.00001 -0.00030 0.00034 0.00005 1.11544 D23 -1.02125 -0.00003 -0.00051 0.00031 -0.00020 -1.02144 D24 -3.09998 -0.00000 0.00029 -0.00032 -0.00003 -3.10000 D25 -1.09856 -0.00001 0.00042 -0.00035 0.00006 -1.09850 D26 1.01328 0.00000 0.00059 -0.00038 0.00021 1.01349 D27 3.10077 -0.00003 -0.00012 0.00019 0.00007 3.10084 D28 -2.98842 -0.00003 -0.00046 -0.00046 -0.00093 -2.98934 D29 1.22674 -0.00002 -0.00087 -0.00001 -0.00088 1.22586 D30 -0.87800 0.00001 -0.00008 -0.00071 -0.00079 -0.87879 D31 1.31913 -0.00005 -0.00193 -0.00102 -0.00295 1.31619 D32 -2.91321 -0.00004 -0.00220 -0.00094 -0.00314 -2.91634 D33 -0.82725 -0.00005 -0.00146 -0.00156 -0.00302 -0.83027 D34 -0.85180 0.00000 -0.00145 -0.00084 -0.00230 -0.85409 D35 1.19905 0.00002 -0.00173 -0.00076 -0.00249 1.19656 D36 -2.99818 -0.00000 -0.00099 -0.00139 -0.00237 -3.00055 D37 -2.93499 -0.00001 -0.00152 -0.00095 -0.00247 -2.93746 D38 -0.88414 0.00001 -0.00179 -0.00088 -0.00266 -0.88681 D39 1.20181 -0.00001 -0.00105 -0.00150 -0.00254 1.19926 D40 -1.59250 0.00002 -0.00043 -0.00005 -0.00048 -1.59298 D41 0.57254 -0.00003 -0.00088 -0.00012 -0.00100 0.57154 D42 2.64457 0.00000 -0.00066 -0.00013 -0.00079 2.64378 D43 1.07796 0.00000 -0.00046 0.00055 0.00010 1.07806 D44 -3.07262 0.00005 -0.00014 0.00088 0.00075 -3.07187 D45 -0.97620 0.00001 -0.00070 0.00087 0.00017 -0.97603 D46 -1.02369 -0.00001 0.00065 -0.00008 0.00058 -1.02311 D47 1.10891 0.00005 0.00098 0.00026 0.00122 1.11014 D48 -3.07785 0.00000 0.00041 0.00025 0.00064 -3.07721 D49 -3.13520 -0.00004 -0.00063 0.00051 -0.00009 -3.13529 D50 -1.00260 0.00001 -0.00030 0.00084 0.00056 -1.00204 D51 1.09382 -0.00003 -0.00087 0.00083 -0.00002 1.09380 D52 -1.10174 -0.00001 0.00028 -0.00045 -0.00018 -1.10192 D53 2.97280 -0.00006 -0.00055 -0.00014 -0.00071 2.97209 D54 0.93167 0.00001 0.00064 -0.00060 0.00003 0.93169 D55 0.95300 -0.00005 -0.00086 -0.00004 -0.00092 0.95208 D56 -1.25564 -0.00009 -0.00169 0.00027 -0.00145 -1.25709 D57 2.98641 -0.00003 -0.00051 -0.00020 -0.00072 2.98569 D58 3.10243 0.00000 0.00078 -0.00083 -0.00006 3.10238 D59 0.89379 -0.00004 -0.00005 -0.00052 -0.00059 0.89321 D60 -1.14735 0.00002 0.00114 -0.00098 0.00015 -1.14720 D61 1.08439 0.00001 -0.00056 0.00033 -0.00023 1.08416 D62 -3.06713 -0.00001 -0.00041 0.00033 -0.00008 -3.06721 D63 -0.93742 -0.00001 -0.00097 0.00072 -0.00025 -0.93767 D64 -0.96946 0.00004 0.00086 -0.00005 0.00082 -0.96864 D65 1.16220 0.00003 0.00101 -0.00006 0.00097 1.16317 D66 -2.99127 0.00002 0.00045 0.00034 0.00080 -2.99047 D67 -3.09967 0.00003 -0.00025 0.00046 0.00020 -3.09947 D68 -0.96801 0.00002 -0.00010 0.00046 0.00035 -0.96766 D69 1.16170 0.00001 -0.00066 0.00085 0.00018 1.16188 D70 -2.62808 0.00003 0.00107 0.00078 0.00184 -2.62624 D71 0.69969 0.00002 -0.00476 0.00091 -0.00397 0.69572 D72 -0.57591 -0.00002 0.00019 0.00094 0.00110 -0.57481 D73 2.75186 -0.00002 -0.00565 0.00107 -0.00471 2.74715 D74 1.58071 0.00003 0.00080 0.00086 0.00166 1.58237 D75 -1.37471 0.00003 -0.00503 0.00099 -0.00415 -1.37886 D76 -1.10628 0.00000 -0.00025 0.00009 -0.00016 -1.10645 D77 0.99104 0.00000 -0.00008 -0.00015 -0.00024 0.99080 D78 3.03325 0.00001 0.00010 -0.00023 -0.00014 3.03311 D79 3.10304 -0.00001 -0.00098 0.00038 -0.00060 3.10244 D80 -1.08281 -0.00001 -0.00082 0.00013 -0.00068 -1.08350 D81 0.95940 -0.00000 -0.00063 0.00005 -0.00058 0.95882 D82 0.94875 -0.00001 -0.00036 -0.00003 -0.00039 0.94836 D83 3.04608 -0.00001 -0.00020 -0.00027 -0.00047 3.04561 D84 -1.19490 -0.00000 -0.00001 -0.00035 -0.00037 -1.19526 D85 2.77465 0.00006 0.00154 0.00406 0.00560 2.78026 D86 -1.43283 0.00008 0.00225 0.00395 0.00620 -1.42663 D87 0.70091 0.00009 0.00201 0.00415 0.00616 0.70707 D88 -3.08042 -0.00001 -0.00026 -0.00057 -0.00083 -3.08125 D89 1.08913 -0.00003 -0.00016 -0.00048 -0.00065 1.08847 D90 -0.95352 -0.00002 -0.00071 -0.00018 -0.00089 -0.95441 D91 1.08048 -0.00004 -0.00065 -0.00044 -0.00109 1.07939 D92 -1.03316 -0.00005 -0.00056 -0.00035 -0.00091 -1.03408 D93 -3.07581 -0.00004 -0.00110 -0.00004 -0.00115 -3.07696 D94 -0.95659 0.00001 -0.00052 -0.00014 -0.00066 -0.95725 D95 -3.07023 -0.00000 -0.00042 -0.00006 -0.00048 -3.07072 D96 1.17031 0.00001 -0.00097 0.00025 -0.00072 1.16959 D97 -1.05790 0.00001 0.00027 -0.00010 0.00018 -1.05772 D98 1.06111 0.00003 0.00061 -0.00017 0.00044 1.06155 D99 -3.13116 -0.00001 0.00025 -0.00028 -0.00003 -3.13120 D100 3.06511 0.00001 0.00079 0.00011 0.00089 3.06600 D101 -1.10146 0.00004 0.00076 0.00024 0.00101 -1.10045 D102 0.93563 0.00000 0.00061 -0.00001 0.00060 0.93623 D103 -1.09471 -0.00000 0.00044 0.00018 0.00061 -1.09409 D104 1.02191 0.00003 0.00041 0.00032 0.00073 1.02264 D105 3.05900 -0.00001 0.00025 0.00006 0.00032 3.05932 D106 0.97542 0.00001 0.00047 0.00042 0.00088 0.97629 D107 3.09204 0.00004 0.00044 0.00055 0.00099 3.09303 D108 -1.15406 0.00001 0.00028 0.00030 0.00058 -1.15348 D109 0.62050 0.00001 -0.00042 0.00175 0.00133 0.62183 D110 -1.53979 0.00003 0.00012 0.00137 0.00149 -1.53830 D111 2.73668 0.00001 0.00003 0.00132 0.00135 2.73803 D112 1.13732 0.00001 0.00011 0.00005 0.00018 1.13749 D113 -2.94084 0.00003 0.00052 -0.00037 0.00020 -2.94064 D114 -0.90170 0.00000 -0.00016 0.00044 0.00030 -0.90140 D115 -0.95415 0.00004 0.00043 0.00007 0.00050 -0.95365 D116 1.25088 0.00006 0.00084 -0.00036 0.00052 1.25140 D117 -2.99316 0.00003 0.00016 0.00045 0.00062 -2.99254 D118 -3.01246 0.00001 0.00031 0.00012 0.00042 -3.01203 D119 -0.80743 0.00003 0.00071 -0.00030 0.00045 -0.80698 D120 1.23172 0.00000 0.00004 0.00051 0.00054 1.23226 D121 -1.04484 -0.00000 -0.00052 0.00021 -0.00031 -1.04515 D122 1.05683 0.00001 -0.00067 0.00047 -0.00019 1.05664 D123 -3.12819 0.00004 -0.00048 0.00046 -0.00001 -3.12819 D124 -0.77241 0.00006 0.00057 -0.00045 0.00011 -0.77230 D125 -2.83293 -0.00004 -0.00134 0.00087 -0.00047 -2.83340 D126 1.31171 0.00004 0.00139 -0.00081 0.00058 1.31229 D127 -2.93516 0.00005 -0.00053 0.00022 -0.00034 -2.93550 D128 1.28751 -0.00004 -0.00244 0.00153 -0.00092 1.28659 D129 -0.85104 0.00003 0.00029 -0.00014 0.00014 -0.85090 D130 1.29140 0.00003 -0.00026 -0.00040 -0.00066 1.29073 D131 -0.76912 -0.00007 -0.00217 0.00092 -0.00124 -0.77036 D132 -2.90767 0.00001 0.00056 -0.00075 -0.00019 -2.90786 D133 0.34048 0.00000 -0.00107 0.00072 -0.00034 0.34015 D134 -2.87084 -0.00002 0.00597 -0.00146 0.00456 -2.86628 D135 2.39260 0.00005 -0.00022 0.00068 0.00044 2.39304 D136 -0.81873 0.00003 0.00682 -0.00150 0.00534 -0.81339 D137 -1.77652 0.00007 -0.00021 0.00025 0.00004 -1.77649 D138 1.29534 0.00004 0.00684 -0.00193 0.00493 1.30027 D139 -2.54715 0.00014 0.00388 0.00380 0.00768 -2.53947 D140 1.68052 0.00011 0.00286 0.00405 0.00691 1.68744 D141 -0.40477 0.00006 0.00114 0.00542 0.00656 -0.39822 D142 -1.00121 0.00003 0.00065 0.00043 0.00108 -1.00013 D143 -3.06743 0.00002 0.00005 0.00057 0.00062 -3.06681 D144 1.10714 -0.00002 0.00050 0.00011 0.00062 1.10776 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008674 0.001800 NO RMS Displacement 0.001639 0.001200 NO Predicted change in Energy=-4.782205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130580 0.125065 0.697521 2 6 0 -0.775357 -1.291844 -1.206186 3 6 0 -3.288215 0.959283 -0.298313 4 6 0 0.775866 -0.474517 0.520898 5 6 0 -0.313524 -0.738597 1.570007 6 6 0 -1.676615 -0.636392 0.868901 7 6 0 -1.903560 0.792937 0.333766 8 6 0 -0.789480 1.017060 -0.697771 9 6 0 0.569825 0.948590 -0.005208 10 6 0 1.715666 1.428965 -0.878590 11 6 0 0.610496 -1.522146 -0.591832 12 7 0 2.979164 1.059293 -0.233994 13 7 0 2.083534 -0.568473 1.133619 14 7 0 4.335815 -0.113538 1.207364 15 8 0 -1.751538 -1.543056 -0.226351 16 8 0 -0.898219 0.016379 -1.706592 17 8 0 -0.945739 -2.161588 -2.238453 18 8 0 -0.073070 -2.011671 2.124041 19 8 0 -1.756632 1.741642 1.362809 20 8 0 1.642527 2.818306 -0.968204 21 8 0 1.644561 -1.381196 -1.525127 22 8 0 -4.274545 1.043026 0.714282 23 1 0 -3.498945 0.156158 -1.001825 24 1 0 -3.307655 1.908288 -0.835159 25 1 0 -0.256287 0.034425 2.337050 26 1 0 -2.462976 -0.927575 1.564206 27 1 0 -0.912927 1.975953 -1.196796 28 1 0 0.540484 1.625767 0.849495 29 1 0 1.683908 0.970298 -1.865056 30 1 0 0.611648 -2.520009 -0.148895 31 1 0 5.125516 0.453119 0.959795 32 1 0 -0.509323 -2.076169 2.973496 33 1 0 -2.622773 1.832244 1.774528 34 1 0 1.930828 3.104225 -1.835108 35 1 0 1.489475 -1.995193 -2.245040 36 1 0 -4.611255 0.168922 0.909758 37 1 0 -1.750347 -1.931855 -2.711664 38 1 0 2.220065 -1.301937 1.810390 39 1 0 3.802854 1.525450 -0.574820 40 1 0 4.466955 -0.811638 1.915479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.570348 0.000000 3 C 6.548934 3.493746 0.000000 4 C 2.436263 2.461125 4.386757 0.000000 5 C 3.656364 2.868208 3.901564 1.535296 0.000000 6 C 4.870145 2.355392 2.550651 2.482332 1.536233 7 C 5.091261 2.826766 1.531164 2.969979 2.530237 8 C 4.255510 2.364260 2.531123 2.481988 2.907178 9 C 2.780196 2.876006 3.869172 1.531168 2.471479 10 C 2.487220 3.703420 5.059263 2.542644 3.848579 11 C 3.275143 1.533316 4.630722 1.537219 2.478166 12 N 1.327942 4.535354 6.268507 2.788720 4.162766 13 N 1.329468 3.764467 5.765427 1.447153 2.442388 14 N 1.330211 5.773882 7.844988 3.643457 4.705163 15 O 5.241303 1.405743 2.937389 2.843928 2.437610 16 O 4.692845 1.406040 2.929915 2.829355 3.412910 17 O 5.519521 1.360536 4.357886 3.663899 4.114482 18 O 4.106577 3.478760 5.003152 2.377730 1.409074 19 O 5.190451 4.094470 2.391058 3.468966 2.876992 20 O 3.498927 4.774530 5.311962 3.716344 4.787506 21 O 3.068753 2.442481 5.595998 2.400608 3.718452 22 O 7.461824 4.624298 1.416054 5.277024 4.426752 23 H 6.843928 3.091344 1.088276 4.581533 4.190682 24 H 6.854186 4.097687 1.090501 4.918515 4.664295 25 H 3.763927 3.818762 4.122267 2.150062 1.090502 26 H 5.757349 3.264325 2.776730 3.432761 2.157751 27 H 4.833650 3.270706 2.735486 3.436175 3.922151 28 H 2.997299 3.803908 4.052234 2.138825 2.615087 29 H 3.061712 3.405787 5.213138 2.933396 4.325472 30 H 3.749381 2.133082 5.228454 2.158618 2.642725 31 H 2.038670 6.523548 8.522318 4.469072 5.601402 32 H 4.824354 4.260948 5.257465 3.198786 1.948645 33 H 6.097170 4.696544 2.345537 4.294587 3.461746 34 H 4.090111 5.200424 5.848155 4.437578 5.603499 35 H 3.980877 2.589089 5.945166 3.236064 4.402774 36 H 7.744869 4.617919 1.958199 5.439329 4.441848 37 H 6.298962 1.904385 4.067920 4.353739 4.671298 38 H 2.025796 4.251163 6.316715 2.105498 2.606570 39 H 2.007954 5.412558 7.119007 3.789871 5.164373 40 H 2.036352 6.120231 8.257099 3.960132 4.793502 6 7 8 9 10 6 C 0.000000 7 C 1.543001 0.000000 8 C 2.444458 1.534755 0.000000 9 C 2.884914 2.501352 1.527102 0.000000 10 C 4.339008 3.869513 2.545214 1.518719 0.000000 11 C 2.854676 3.540736 2.901504 2.539748 3.164283 12 N 5.076219 4.922833 3.797308 2.422708 1.465807 13 N 3.770067 4.288370 3.757940 2.426875 2.859034 14 N 6.044605 6.365113 5.583586 4.096478 3.687235 15 O 1.423808 2.407011 2.775246 3.412614 4.613007 16 O 2.768605 2.403500 1.425099 2.432875 3.084376 17 O 3.537803 4.032734 3.535806 4.117952 4.671657 18 O 2.457261 3.797579 4.201081 3.702724 4.904421 19 O 2.430102 1.407324 2.388806 2.812971 4.144695 20 O 5.130945 4.286255 3.038466 2.360909 1.394148 21 O 4.161288 4.557576 3.515780 2.982133 2.884453 22 O 3.097352 2.414313 3.760352 4.898418 6.210379 23 H 2.729219 2.175901 2.859161 4.263342 5.369114 24 H 3.469799 2.140532 2.674766 4.079791 5.046325 25 H 2.150067 2.702220 3.234194 2.646570 4.021652 26 H 1.089312 2.187942 3.420342 3.896272 5.383454 27 H 3.416822 2.173362 1.087999 2.161923 2.703692 28 H 3.167533 2.633046 2.129169 1.090846 2.099062 29 H 4.620507 4.211437 2.735395 2.168107 1.088346 30 H 3.133700 4.187463 3.843863 3.471827 4.164818 31 H 6.889433 7.065076 6.168690 4.683060 3.994874 32 H 2.804434 4.140511 4.808820 4.380229 5.663489 33 H 2.794555 1.916566 3.183984 3.760451 5.101346 34 H 5.858116 4.974796 3.612460 3.138092 1.941060 35 H 4.644039 5.092798 4.081832 3.811623 3.693671 36 H 3.043405 2.837742 4.231957 5.318707 6.694463 37 H 3.808425 4.089328 3.697990 4.583129 5.164157 38 H 4.063677 4.855223 4.552579 3.329348 3.865599 39 H 6.064855 5.824539 4.622024 3.333122 2.111383 40 H 6.234540 6.757213 6.148440 4.687757 4.516272 11 12 13 14 15 11 C 0.000000 12 N 3.521714 0.000000 13 N 2.460999 2.306977 0.000000 14 N 4.370273 2.300771 2.298951 0.000000 15 O 2.390234 5.399243 4.184150 6.415211 0.000000 16 O 2.426102 4.276717 4.159291 5.991922 2.313246 17 O 2.354170 5.458644 4.804725 6.630458 2.253985 18 O 2.843037 4.930241 2.777534 4.886867 2.925953 19 O 4.480651 5.044120 4.487320 6.370540 3.648931 20 O 4.477307 2.328044 4.010290 4.536806 5.575976 21 O 1.400071 3.066623 2.814632 4.039346 3.639575 22 O 5.670067 7.315448 6.572514 8.701670 3.733386 23 H 4.457836 6.585675 6.020738 8.144735 2.557756 24 H 5.213348 6.372306 6.251028 8.165924 3.834569 25 H 3.428203 4.257789 2.699351 4.731331 3.360840 26 H 3.801084 6.066140 4.580951 6.856643 2.022635 27 H 3.863094 4.112861 4.569871 6.139646 3.745459 28 H 3.462901 2.728003 2.697484 4.190202 4.056137 29 H 2.997598 2.084699 3.394049 4.200842 4.561206 30 H 1.091753 4.292293 2.760396 4.636805 2.558337 31 H 5.166685 2.529705 3.213646 1.003005 7.258481 32 H 3.777896 5.682311 3.518693 5.517835 3.473662 33 H 5.225478 6.001110 5.321986 7.247737 4.019355 34 H 4.969137 2.800771 4.724973 5.039305 6.143707 35 H 1.931185 3.948844 3.715343 4.854005 3.844958 36 H 5.690446 7.727574 6.738996 8.956474 3.521306 37 H 3.199239 6.119975 5.598541 7.463674 2.515541 38 H 2.899978 3.214209 1.007287 2.500466 4.469909 39 H 4.413534 1.005947 3.203020 2.479215 6.355189 40 H 4.654428 3.214676 2.520145 1.002980 6.617557 16 17 18 19 20 16 O 0.000000 17 O 2.242471 0.000000 18 O 4.412211 4.451447 0.000000 19 O 3.624174 5.372322 4.183446 0.000000 20 O 3.853752 5.754303 5.986145 4.259943 0.000000 21 O 2.907211 2.797767 4.082179 5.446138 4.236271 22 O 4.279511 5.483534 5.382471 2.692310 6.402665 23 H 2.698150 3.663340 5.119291 3.337800 5.789896 24 H 3.184980 4.910374 5.880943 2.695275 5.034893 25 H 4.094319 5.121820 2.065297 2.472807 4.720191 26 H 3.746683 4.276097 2.683343 2.768430 6.107363 27 H 2.024856 4.266776 5.256850 2.705240 2.700399 28 H 3.345680 5.107675 3.902803 2.356621 2.437351 29 H 2.757255 4.106481 5.281288 4.780315 2.054554 30 H 3.337571 2.630622 2.427650 5.104476 5.498326 31 H 6.601950 7.343407 5.869919 7.013322 4.630605 32 H 5.141325 5.230885 0.957106 4.327329 6.642541 33 H 4.288316 5.904841 4.625887 0.963287 5.166013 34 H 4.189847 6.013827 6.772212 5.067610 0.957282 35 H 3.168191 2.440902 4.640117 6.125172 4.982320 36 H 4.544799 5.364561 5.179247 3.290528 7.046685 37 H 2.352001 0.961301 5.118952 5.485978 6.092231 38 H 4.881681 5.210993 2.420861 5.027706 5.003053 39 H 5.065401 6.237873 5.900666 5.891437 2.548184 40 H 6.526109 6.955197 4.700574 6.749646 5.428583 21 22 23 24 25 21 O 0.000000 22 O 6.776992 0.000000 23 H 5.393789 2.081613 0.000000 24 H 5.985082 2.020970 1.770403 0.000000 25 H 4.531404 4.449387 4.655935 4.783840 0.000000 26 H 5.159613 2.808456 2.971906 3.809535 2.528281 27 H 4.233083 3.977820 3.168148 2.422826 4.085190 28 H 3.987436 4.852048 4.680184 4.210232 2.319490 29 H 2.376263 6.493184 5.316950 5.182299 4.722067 30 H 2.063448 6.108615 4.978588 5.953294 3.668565 31 H 4.653666 9.421752 8.849716 8.744013 5.570991 32 H 5.035853 5.386123 5.451999 6.181619 2.218940 33 H 6.278859 2.115499 3.359326 2.699132 3.024705 34 H 4.505223 7.018161 6.234412 5.465517 5.622637 35 H 0.958811 7.156276 5.572992 6.343295 5.306843 36 H 6.889613 0.956892 2.211684 2.787383 4.584866 37 H 3.638200 5.192167 3.215734 4.548975 5.620319 38 H 3.385729 6.991442 6.537711 6.918104 2.862788 39 H 3.742980 8.193832 7.441341 7.125565 5.213326 40 H 4.486432 9.016455 8.538316 8.683811 4.816903 26 27 28 29 30 26 H 0.000000 27 H 4.296075 0.000000 28 H 4.006387 2.534234 0.000000 29 H 5.705997 2.863820 3.017589 0.000000 30 H 3.863143 4.861698 4.264892 4.034500 0.000000 31 H 7.736720 6.590349 4.733898 4.482402 5.517580 32 H 2.668731 5.828716 4.395202 6.123954 3.347073 33 H 2.772430 3.431180 3.302199 5.704124 5.753533 34 H 6.864128 3.125281 3.365410 2.148374 6.017936 35 H 5.592140 4.758188 4.856756 2.996053 2.332345 36 H 2.499143 4.623913 5.354106 6.926102 5.969072 37 H 4.449660 4.273999 5.530500 4.575298 3.534506 38 H 4.704426 5.440898 3.509381 4.354241 2.812384 39 H 7.060693 4.777907 3.561151 2.542210 5.170197 40 H 6.939796 6.811758 4.742830 5.021263 4.695057 31 32 33 34 35 31 H 0.000000 32 H 6.496438 0.000000 33 H 7.912128 4.602160 0.000000 34 H 5.004586 7.477532 5.948336 0.000000 35 H 5.430101 5.588816 6.907734 5.134871 0.000000 36 H 9.741047 5.111291 2.732860 7.677835 7.201046 37 H 8.151393 5.820825 5.920767 6.299326 3.273866 38 H 3.499340 3.066238 5.768662 5.726043 4.178621 39 H 2.292242 6.645079 6.848522 2.754149 4.531697 40 H 1.716580 5.242307 7.567973 5.986052 5.251295 36 37 38 39 40 36 H 0.000000 37 H 5.070775 0.000000 38 H 7.045673 6.050615 0.000000 39 H 8.651091 6.881649 4.023501 0.000000 40 H 9.186233 7.830720 2.302162 3.479167 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114130 0.174054 -0.638472 2 6 0 0.824050 -1.323266 1.132643 3 6 0 3.321391 0.966581 0.280498 4 6 0 -0.756886 -0.431679 -0.529538 5 6 0 0.313886 -0.649043 -1.608118 6 6 0 1.689073 -0.577084 -0.927167 7 6 0 1.925830 0.827508 -0.333938 8 6 0 0.830049 1.005714 0.725771 9 6 0 -0.541191 0.967085 0.054765 10 6 0 -1.671409 1.408215 0.968285 11 6 0 -0.572420 -1.527011 0.533129 12 7 0 -2.946119 1.066612 0.330312 13 7 0 -2.075109 -0.499247 -1.122812 14 7 0 -4.328183 -0.042488 -1.137116 15 8 0 1.782849 -1.530860 0.125805 16 8 0 0.956091 -0.038185 1.687694 17 8 0 1.012180 -2.237354 2.122648 18 8 0 0.063344 -1.896708 -2.213139 19 8 0 1.761234 1.820351 -1.317672 20 8 0 -1.596246 2.792323 1.117428 21 8 0 -1.589945 -1.427557 1.489660 22 8 0 4.289876 1.095061 -0.744557 23 1 0 3.544132 0.133478 0.944329 24 1 0 3.350544 1.891147 0.858011 25 1 0 0.243494 0.156837 -2.339416 26 1 0 2.463047 -0.837167 -1.648223 27 1 0 0.962534 1.941861 1.264118 28 1 0 -0.526585 1.681092 -0.769811 29 1 0 -1.622546 0.906756 1.932987 30 1 0 -0.581660 -2.504497 0.046960 31 1 0 -5.113240 0.512430 -0.851162 32 1 0 0.484642 -1.923716 -3.072109 33 1 0 2.620067 1.929288 -1.740117 34 1 0 -1.869234 3.039838 2.000945 35 1 0 -1.422490 -2.072458 2.179137 36 1 0 4.622820 0.230512 -0.984028 37 1 0 1.825024 -2.028240 2.591323 38 1 0 -2.223711 -1.202395 -1.828594 39 1 0 -3.763561 1.517024 0.705609 40 1 0 -4.471931 -0.708930 -1.872752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4739525 0.2593797 0.2427729 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2279.1501601133 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2279.1104121429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55317 LenP2D= 114193. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.31D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000128 -0.000238 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17904747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2436 2097. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2432 1999. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -1196.07509174 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55317 LenP2D= 114193. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616669 -0.000123475 -0.000291205 2 6 -0.000004459 0.000027006 0.000004023 3 6 0.000013537 -0.000021226 -0.000007220 4 6 -0.000063954 -0.000094401 -0.000053887 5 6 -0.000072826 -0.000004609 -0.000036568 6 6 0.000036405 0.000010915 0.000043745 7 6 -0.000037364 -0.000007332 -0.000033209 8 6 0.000063011 0.000036679 0.000081134 9 6 -0.000108358 0.000066039 -0.000074011 10 6 0.000043606 -0.000201204 0.000029973 11 6 -0.000005281 -0.000009456 0.000050477 12 7 0.000069332 0.000106210 0.000260150 13 7 0.000356028 0.000168694 0.000083020 14 7 0.000040321 0.000036451 0.000039580 15 8 -0.000004886 0.000001720 -0.000037384 16 8 0.000007543 -0.000081867 -0.000030519 17 8 -0.000000078 0.000014156 -0.000017915 18 8 0.000168837 0.000070989 0.000053900 19 8 -0.000026185 0.000049695 -0.000034181 20 8 0.000186655 0.000202125 0.000021654 21 8 0.000023742 -0.000070670 -0.000000649 22 8 0.000011567 -0.000000105 0.000004027 23 1 -0.000000764 0.000002909 -0.000005649 24 1 0.000011092 0.000000965 0.000004312 25 1 0.000034759 0.000011372 0.000001524 26 1 -0.000007062 0.000002745 -0.000007661 27 1 -0.000013928 0.000000812 -0.000005995 28 1 0.000008215 -0.000020525 -0.000006508 29 1 0.000012090 0.000014123 0.000020730 30 1 0.000009049 0.000009673 -0.000011993 31 1 0.000083410 -0.000053578 0.000046926 32 1 -0.000108233 -0.000054115 -0.000031026 33 1 0.000020625 -0.000024336 0.000031916 34 1 -0.000141028 -0.000001395 -0.000049702 35 1 -0.000010681 0.000010723 -0.000005888 36 1 -0.000003567 0.000000582 -0.000005790 37 1 -0.000014472 -0.000026590 -0.000011382 38 1 -0.000049768 -0.000045210 -0.000006962 39 1 -0.000032470 -0.000014430 -0.000036925 40 1 0.000122207 0.000009942 0.000025138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616669 RMS 0.000093635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266764 RMS 0.000037113 Search for a local minimum. Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.27D-06 DEPred=-4.78D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.5003D+00 7.2760D-02 Trust test= 1.10D+00 RLast= 2.43D-02 DXMaxT set to 8.92D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00344 0.00381 0.00939 0.01048 0.01200 Eigenvalues --- 0.01296 0.01453 0.01474 0.01531 0.01539 Eigenvalues --- 0.01574 0.01664 0.01724 0.02156 0.02221 Eigenvalues --- 0.02463 0.03008 0.03131 0.03219 0.03232 Eigenvalues --- 0.03717 0.04150 0.04369 0.04505 0.04743 Eigenvalues --- 0.04948 0.05038 0.05140 0.05183 0.05427 Eigenvalues --- 0.05605 0.05770 0.05859 0.05959 0.06089 Eigenvalues --- 0.06231 0.06435 0.06523 0.06638 0.06913 Eigenvalues --- 0.07076 0.07623 0.07824 0.08161 0.08734 Eigenvalues --- 0.09039 0.09952 0.10475 0.11142 0.11353 Eigenvalues --- 0.11393 0.11974 0.13262 0.13786 0.14263 Eigenvalues --- 0.15060 0.15609 0.15959 0.15993 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16031 0.16321 Eigenvalues --- 0.16368 0.16768 0.18284 0.22074 0.22628 Eigenvalues --- 0.23912 0.25184 0.26082 0.26466 0.26811 Eigenvalues --- 0.27228 0.27770 0.28078 0.29171 0.29416 Eigenvalues --- 0.29802 0.34546 0.34702 0.34745 0.34761 Eigenvalues --- 0.34791 0.34808 0.34970 0.35031 0.35066 Eigenvalues --- 0.36307 0.37878 0.39025 0.40232 0.41397 Eigenvalues --- 0.42757 0.43641 0.44088 0.44394 0.45377 Eigenvalues --- 0.46412 0.46720 0.47437 0.47710 0.49430 Eigenvalues --- 0.51680 0.52076 0.54911 0.55304 0.55852 Eigenvalues --- 0.56178 0.56267 0.56292 0.68271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-5.69215370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46922 -0.34540 -0.09460 -0.03370 -0.06452 RFO-DIIS coefs: 0.06899 Iteration 1 RMS(Cart)= 0.00105549 RMS(Int)= 0.00006544 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00006538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50945 -0.00009 0.00070 -0.00060 0.00009 2.50953 R2 2.51233 -0.00024 0.00130 -0.00121 0.00009 2.51242 R3 2.51373 0.00027 -0.00257 0.00203 -0.00054 2.51319 R4 2.89755 0.00002 -0.00023 0.00015 -0.00008 2.89747 R5 2.65647 -0.00002 0.00005 -0.00005 -0.00000 2.65647 R6 2.65703 -0.00001 0.00014 -0.00015 -0.00000 2.65703 R7 2.57104 0.00003 0.00028 -0.00015 0.00013 2.57117 R8 2.89348 -0.00003 -0.00015 0.00000 -0.00015 2.89333 R9 2.67595 -0.00000 0.00018 -0.00013 0.00006 2.67601 R10 2.05654 -0.00000 -0.00002 0.00001 -0.00001 2.05653 R11 2.06075 -0.00000 -0.00000 0.00001 0.00001 2.06075 R12 2.90129 -0.00002 0.00019 -0.00015 0.00005 2.90134 R13 2.89349 0.00006 0.00059 -0.00016 0.00044 2.89393 R14 2.90492 0.00003 0.00018 -0.00012 0.00005 2.90498 R15 2.73472 0.00006 -0.00139 0.00104 -0.00034 2.73438 R16 2.90306 -0.00002 -0.00015 0.00008 -0.00007 2.90299 R17 2.66276 0.00000 0.00024 -0.00013 0.00010 2.66287 R18 2.06075 0.00001 0.00005 -0.00001 0.00004 2.06079 R19 2.91585 0.00001 -0.00004 0.00008 0.00002 2.91587 R20 2.69061 0.00001 0.00009 -0.00004 0.00006 2.69066 R21 2.05850 -0.00000 0.00001 -0.00000 0.00001 2.05851 R22 2.90027 -0.00002 -0.00005 0.00001 -0.00004 2.90023 R23 2.65946 0.00002 0.00010 -0.00002 0.00008 2.65953 R24 2.88580 -0.00004 -0.00058 0.00027 -0.00031 2.88549 R25 2.69305 0.00008 0.00029 -0.00006 0.00024 2.69328 R26 2.05602 0.00001 0.00001 0.00002 0.00002 2.05604 R27 2.86996 -0.00001 -0.00002 0.00005 0.00002 2.86998 R28 2.06140 -0.00002 0.00003 -0.00008 -0.00005 2.06135 R29 2.76997 -0.00005 -0.00174 0.00094 -0.00081 2.76917 R30 2.63456 0.00020 0.00175 -0.00074 0.00101 2.63557 R31 2.05668 -0.00002 -0.00007 0.00004 -0.00002 2.05665 R32 2.64575 0.00001 0.00021 -0.00013 0.00009 2.64584 R33 2.06311 -0.00001 0.00000 -0.00005 -0.00004 2.06307 R34 1.90096 -0.00002 0.00021 -0.00022 -0.00001 1.90095 R35 1.90350 0.00002 0.00010 -0.00007 0.00003 1.90353 R36 1.89540 0.00002 0.00022 -0.00013 0.00009 1.89550 R37 1.89536 0.00003 0.00021 -0.00014 0.00007 1.89543 R38 1.81660 0.00001 0.00003 -0.00001 0.00003 1.81662 R39 1.80867 0.00003 0.00004 0.00001 0.00005 1.80872 R40 1.82035 -0.00001 -0.00000 -0.00001 -0.00001 1.82034 R41 1.80900 0.00000 0.00000 -0.00000 0.00000 1.80901 R42 1.81189 0.00000 0.00002 -0.00003 -0.00000 1.81189 R43 1.80826 -0.00000 0.00001 -0.00001 0.00000 1.80827 A1 2.10284 0.00014 -0.00139 0.00117 -0.00021 2.10264 A2 2.09251 -0.00012 0.00094 -0.00099 -0.00002 2.09248 A3 2.08780 -0.00002 0.00037 -0.00018 0.00022 2.08802 A4 1.89813 -0.00001 0.00003 -0.00004 -0.00001 1.89812 A5 1.94048 0.00001 0.00037 -0.00026 0.00011 1.94059 A6 1.89776 0.00000 -0.00008 0.00008 0.00001 1.89777 A7 1.93228 -0.00000 -0.00014 0.00012 -0.00002 1.93226 A8 1.90460 -0.00000 -0.00006 0.00002 -0.00004 1.90456 A9 1.89001 0.00000 -0.00013 0.00008 -0.00005 1.88997 A10 1.91890 -0.00001 -0.00014 -0.00000 -0.00014 1.91876 A11 1.94099 0.00001 0.00007 0.00003 0.00009 1.94108 A12 1.89008 -0.00002 0.00001 -0.00009 -0.00009 1.89000 A13 1.95091 0.00001 -0.00015 0.00010 -0.00004 1.95087 A14 1.86309 0.00001 0.00014 -0.00002 0.00012 1.86320 A15 1.89709 0.00000 0.00009 -0.00002 0.00006 1.89715 A16 1.87462 -0.00001 -0.00074 0.00024 -0.00051 1.87411 A17 1.87662 -0.00000 -0.00064 0.00048 -0.00016 1.87646 A18 1.91844 0.00001 0.00012 0.00003 0.00015 1.91860 A19 1.95004 0.00002 -0.00001 0.00017 0.00016 1.95021 A20 1.90436 -0.00001 0.00002 0.00008 0.00011 1.90447 A21 1.93847 -0.00000 0.00117 -0.00094 0.00022 1.93868 A22 1.88209 0.00000 0.00043 -0.00031 0.00013 1.88222 A23 1.87863 -0.00003 -0.00002 -0.00008 -0.00010 1.87853 A24 1.89808 0.00001 -0.00034 0.00018 -0.00015 1.89793 A25 1.97248 0.00004 0.00006 0.00030 0.00035 1.97282 A26 1.89697 -0.00001 0.00017 -0.00020 -0.00003 1.89694 A27 1.93363 -0.00000 -0.00030 0.00009 -0.00021 1.93343 A28 1.92881 0.00000 0.00023 -0.00012 0.00012 1.92892 A29 1.93413 0.00000 0.00018 0.00002 0.00020 1.93432 A30 1.90862 0.00001 -0.00008 0.00014 0.00006 1.90868 A31 1.89162 -0.00000 -0.00015 -0.00004 -0.00019 1.89144 A32 1.94208 -0.00001 -0.00016 0.00001 -0.00015 1.94193 A33 1.85751 -0.00000 -0.00003 -0.00002 -0.00005 1.85746 A34 1.95715 -0.00000 -0.00005 0.00005 0.00000 1.95715 A35 1.94241 0.00001 0.00005 -0.00002 0.00004 1.94245 A36 1.89972 -0.00000 -0.00006 0.00000 -0.00005 1.89967 A37 1.83548 -0.00000 -0.00006 0.00002 -0.00004 1.83545 A38 1.93426 0.00001 -0.00004 0.00014 0.00009 1.93435 A39 1.89360 -0.00001 0.00017 -0.00021 -0.00004 1.89356 A40 1.91216 0.00000 0.00009 -0.00007 0.00002 1.91219 A41 1.89427 -0.00001 -0.00038 0.00019 -0.00019 1.89408 A42 1.93330 -0.00001 0.00017 -0.00019 -0.00002 1.93328 A43 1.93636 0.00001 0.00017 -0.00004 0.00013 1.93649 A44 1.92679 0.00000 0.00000 0.00012 0.00013 1.92692 A45 1.86034 0.00001 -0.00007 -0.00001 -0.00008 1.86027 A46 1.89365 -0.00001 0.00058 -0.00040 0.00017 1.89382 A47 1.97148 -0.00000 -0.00067 0.00043 -0.00021 1.97127 A48 1.88743 -0.00000 -0.00036 0.00008 -0.00028 1.88716 A49 1.97859 0.00002 0.00036 -0.00006 0.00030 1.97890 A50 1.87923 0.00001 0.00021 -0.00007 0.00014 1.87937 A51 1.84889 -0.00002 -0.00014 0.00003 -0.00014 1.84875 A52 1.89408 -0.00002 0.00062 -0.00037 0.00022 1.89430 A53 1.88872 0.00003 0.00012 0.00023 0.00034 1.88906 A54 1.94543 -0.00002 -0.00079 0.00021 -0.00054 1.94488 A55 1.90161 0.00000 -0.00000 -0.00001 0.00000 1.90161 A56 1.89384 0.00001 0.00116 -0.00069 0.00048 1.89433 A57 1.93927 -0.00001 -0.00107 0.00060 -0.00048 1.93879 A58 1.85970 -0.00002 0.00038 -0.00024 0.00014 1.85984 A59 1.96637 -0.00001 -0.00001 -0.00006 -0.00007 1.96630 A60 1.87632 0.00001 -0.00010 0.00005 -0.00005 1.87627 A61 1.91183 0.00004 0.00042 -0.00021 0.00021 1.91204 A62 1.90616 0.00000 -0.00014 0.00013 -0.00001 1.90615 A63 1.94087 -0.00003 -0.00052 0.00032 -0.00021 1.94066 A64 2.19467 -0.00002 0.00016 -0.00045 0.00012 2.19479 A65 2.06044 0.00004 -0.00093 0.00051 0.00004 2.06048 A66 2.02633 -0.00002 -0.00051 -0.00014 -0.00020 2.02613 A67 2.13993 -0.00007 0.00015 -0.00040 0.00014 2.14007 A68 2.08690 0.00009 -0.00179 0.00130 -0.00009 2.08681 A69 2.04230 -0.00003 0.00058 -0.00094 0.00007 2.04236 A70 2.11463 0.00006 0.00008 0.00028 0.00037 2.11500 A71 2.11054 0.00009 -0.00013 0.00057 0.00046 2.11100 A72 2.05392 -0.00014 -0.00001 -0.00080 -0.00080 2.05312 A73 1.96691 0.00001 -0.00035 0.00023 -0.00012 1.96679 A74 1.97657 0.00000 -0.00007 0.00007 -0.00001 1.97656 A75 1.90237 0.00004 -0.00005 0.00024 0.00019 1.90257 A76 1.90929 0.00002 -0.00004 0.00013 0.00009 1.90939 A77 1.85673 0.00003 -0.00003 0.00015 0.00012 1.85685 A78 1.91777 0.00001 -0.00046 0.00037 -0.00009 1.91768 A79 1.89292 -0.00001 -0.00008 -0.00006 -0.00014 1.89278 A80 1.91469 0.00000 -0.00007 0.00006 -0.00001 1.91468 D1 -0.00649 -0.00005 -0.00226 0.00028 -0.00198 -0.00848 D2 -3.08211 0.00000 -0.00297 0.00181 -0.00109 -3.08320 D3 -3.13886 -0.00002 -0.00117 0.00008 -0.00112 -3.13999 D4 0.06871 0.00003 -0.00188 0.00161 -0.00024 0.06847 D5 0.13728 0.00004 0.00251 -0.00125 0.00128 0.13856 D6 3.09407 0.00002 0.00380 -0.00163 0.00206 3.09613 D7 -3.01351 0.00002 0.00142 -0.00105 0.00042 -3.01309 D8 -0.05672 -0.00001 0.00271 -0.00143 0.00120 -0.05552 D9 0.09295 -0.00003 -0.00049 -0.00036 -0.00083 0.09213 D10 3.13510 -0.00001 -0.00054 0.00011 -0.00042 3.13469 D11 -3.03949 -0.00001 0.00060 -0.00056 0.00002 -3.03947 D12 0.00265 0.00002 0.00056 -0.00010 0.00044 0.00309 D13 -1.11485 -0.00000 -0.00052 0.00030 -0.00022 -1.11507 D14 3.07135 -0.00003 -0.00128 0.00075 -0.00053 3.07083 D15 0.92692 0.00000 -0.00054 0.00036 -0.00019 0.92673 D16 1.01706 -0.00000 -0.00044 0.00026 -0.00018 1.01688 D17 -1.07992 -0.00003 -0.00120 0.00071 -0.00049 -1.08041 D18 3.05883 -0.00000 -0.00046 0.00032 -0.00015 3.05868 D19 3.09629 0.00000 -0.00042 0.00026 -0.00017 3.09612 D20 0.99930 -0.00002 -0.00118 0.00071 -0.00048 0.99883 D21 -1.14513 0.00001 -0.00045 0.00031 -0.00013 -1.14527 D22 1.11544 -0.00000 -0.00005 -0.00002 -0.00007 1.11537 D23 -1.02144 -0.00001 -0.00044 0.00025 -0.00019 -1.02163 D24 -3.10000 -0.00001 -0.00016 0.00007 -0.00009 -3.10009 D25 -1.09850 -0.00001 0.00027 -0.00027 -0.00000 -1.09850 D26 1.01349 -0.00001 0.00047 -0.00042 0.00005 1.01354 D27 3.10084 -0.00001 0.00023 -0.00027 -0.00005 3.10079 D28 -2.98934 -0.00002 -0.00062 -0.00013 -0.00076 -2.99010 D29 1.22586 -0.00001 -0.00058 -0.00014 -0.00073 1.22514 D30 -0.87879 -0.00000 -0.00030 -0.00035 -0.00065 -0.87944 D31 1.31619 0.00001 -0.00199 0.00092 -0.00106 1.31512 D32 -2.91634 0.00001 -0.00206 0.00098 -0.00108 -2.91743 D33 -0.83027 -0.00000 -0.00186 0.00071 -0.00115 -0.83142 D34 -0.85409 -0.00000 -0.00175 0.00078 -0.00097 -0.85506 D35 1.19656 0.00000 -0.00182 0.00083 -0.00099 1.19557 D36 -3.00055 -0.00001 -0.00162 0.00056 -0.00106 -3.00161 D37 -2.93746 -0.00000 -0.00189 0.00085 -0.00105 -2.93851 D38 -0.88681 0.00000 -0.00197 0.00090 -0.00107 -0.88788 D39 1.19926 -0.00001 -0.00177 0.00063 -0.00113 1.19813 D40 -1.59298 -0.00001 -0.00014 -0.00023 -0.00037 -1.59335 D41 0.57154 -0.00000 -0.00026 -0.00013 -0.00039 0.57115 D42 2.64378 0.00001 -0.00015 -0.00011 -0.00026 2.64351 D43 1.07806 0.00001 -0.00042 0.00050 0.00009 1.07815 D44 -3.07187 0.00003 -0.00012 0.00063 0.00052 -3.07135 D45 -0.97603 0.00001 -0.00068 0.00080 0.00013 -0.97590 D46 -1.02311 -0.00001 0.00035 -0.00009 0.00026 -1.02285 D47 1.11014 0.00001 0.00065 0.00005 0.00069 1.11083 D48 -3.07721 -0.00001 0.00009 0.00022 0.00030 -3.07690 D49 -3.13529 -0.00002 -0.00076 0.00075 0.00000 -3.13529 D50 -1.00204 0.00001 -0.00045 0.00088 0.00043 -1.00161 D51 1.09380 -0.00001 -0.00101 0.00105 0.00004 1.09384 D52 -1.10192 -0.00001 0.00019 -0.00043 -0.00024 -1.10216 D53 2.97209 -0.00003 -0.00024 -0.00035 -0.00061 2.97148 D54 0.93169 -0.00000 0.00055 -0.00068 -0.00013 0.93156 D55 0.95208 -0.00001 -0.00104 0.00039 -0.00066 0.95142 D56 -1.25709 -0.00002 -0.00148 0.00047 -0.00102 -1.25812 D57 2.98569 0.00000 -0.00068 0.00014 -0.00055 2.98514 D58 3.10238 -0.00000 0.00046 -0.00064 -0.00019 3.10218 D59 0.89321 -0.00002 0.00003 -0.00056 -0.00056 0.89265 D60 -1.14720 0.00001 0.00082 -0.00089 -0.00008 -1.14728 D61 1.08416 0.00001 -0.00010 0.00008 -0.00002 1.08414 D62 -3.06721 0.00001 0.00036 -0.00025 0.00010 -3.06711 D63 -0.93767 0.00000 -0.00011 0.00009 -0.00003 -0.93770 D64 -0.96864 0.00002 0.00119 -0.00059 0.00061 -0.96803 D65 1.16317 0.00001 0.00166 -0.00093 0.00073 1.16390 D66 -2.99047 0.00001 0.00119 -0.00059 0.00060 -2.98987 D67 -3.09947 0.00002 0.00033 -0.00014 0.00020 -3.09927 D68 -0.96766 0.00002 0.00079 -0.00047 0.00032 -0.96733 D69 1.16188 0.00001 0.00032 -0.00013 0.00019 1.16208 D70 -2.62624 0.00002 -0.00075 0.00112 0.00033 -2.62590 D71 0.69572 0.00003 -0.00164 0.00127 -0.00042 0.69531 D72 -0.57481 -0.00001 -0.00156 0.00146 -0.00014 -0.57495 D73 2.74715 0.00001 -0.00245 0.00162 -0.00089 2.74626 D74 1.58237 0.00001 -0.00077 0.00109 0.00029 1.58266 D75 -1.37886 0.00003 -0.00166 0.00125 -0.00046 -1.37932 D76 -1.10645 -0.00001 -0.00004 -0.00010 -0.00014 -1.10659 D77 0.99080 -0.00000 0.00005 -0.00021 -0.00017 0.99063 D78 3.03311 -0.00000 0.00006 -0.00014 -0.00008 3.03304 D79 3.10244 0.00001 -0.00033 0.00002 -0.00031 3.10213 D80 -1.08350 0.00001 -0.00025 -0.00009 -0.00034 -1.08384 D81 0.95882 0.00001 -0.00023 -0.00002 -0.00025 0.95857 D82 0.94836 -0.00000 -0.00010 -0.00016 -0.00026 0.94810 D83 3.04561 -0.00000 -0.00002 -0.00027 -0.00029 3.04531 D84 -1.19526 -0.00000 -0.00001 -0.00019 -0.00020 -1.19546 D85 2.78026 0.00006 0.00367 0.00200 0.00567 2.78593 D86 -1.42663 0.00007 0.00423 0.00175 0.00598 -1.42065 D87 0.70707 0.00008 0.00426 0.00178 0.00604 0.71310 D88 -3.08125 0.00000 -0.00042 0.00018 -0.00025 -3.08149 D89 1.08847 -0.00001 -0.00041 0.00015 -0.00027 1.08820 D90 -0.95441 0.00000 -0.00056 0.00032 -0.00024 -0.95465 D91 1.07939 -0.00000 -0.00069 0.00025 -0.00044 1.07895 D92 -1.03408 -0.00001 -0.00068 0.00022 -0.00046 -1.03454 D93 -3.07696 -0.00000 -0.00083 0.00039 -0.00044 -3.07739 D94 -0.95725 0.00001 -0.00047 0.00028 -0.00019 -0.95744 D95 -3.07072 -0.00000 -0.00046 0.00026 -0.00021 -3.07092 D96 1.16959 0.00001 -0.00061 0.00043 -0.00018 1.16941 D97 -1.05772 0.00001 0.00024 -0.00005 0.00020 -1.05752 D98 1.06155 0.00001 0.00055 -0.00021 0.00034 1.06190 D99 -3.13120 0.00000 0.00026 -0.00022 0.00005 -3.13115 D100 3.06600 -0.00001 0.00045 -0.00024 0.00021 3.06621 D101 -1.10045 -0.00000 0.00048 -0.00021 0.00027 -1.10018 D102 0.93623 -0.00001 0.00027 -0.00022 0.00005 0.93628 D103 -1.09409 -0.00000 0.00038 -0.00017 0.00021 -1.09389 D104 1.02264 -0.00000 0.00040 -0.00014 0.00026 1.02291 D105 3.05932 -0.00000 0.00020 -0.00015 0.00005 3.05937 D106 0.97629 -0.00000 0.00038 -0.00010 0.00028 0.97657 D107 3.09303 0.00000 0.00041 -0.00007 0.00033 3.09336 D108 -1.15348 -0.00000 0.00020 -0.00008 0.00012 -1.15336 D109 0.62183 0.00003 0.00141 0.00054 0.00194 0.62377 D110 -1.53830 0.00002 0.00154 0.00037 0.00192 -1.53639 D111 2.73803 0.00003 0.00154 0.00039 0.00193 2.73996 D112 1.13749 0.00001 0.00018 0.00009 0.00027 1.13776 D113 -2.94064 0.00001 0.00001 0.00029 0.00034 -2.94030 D114 -0.90140 0.00001 0.00018 0.00024 0.00043 -0.90097 D115 -0.95365 0.00002 0.00048 -0.00008 0.00040 -0.95324 D116 1.25140 0.00002 0.00031 0.00013 0.00047 1.25188 D117 -2.99254 0.00002 0.00048 0.00007 0.00056 -2.99198 D118 -3.01203 0.00000 0.00046 -0.00012 0.00034 -3.01170 D119 -0.80698 0.00001 0.00029 0.00009 0.00041 -0.80657 D120 1.23226 0.00000 0.00046 0.00003 0.00050 1.23276 D121 -1.04515 0.00001 -0.00032 0.00027 -0.00005 -1.04520 D122 1.05664 0.00001 -0.00035 0.00028 -0.00006 1.05658 D123 -3.12819 0.00002 -0.00029 0.00040 0.00012 -3.12807 D124 -0.77230 0.00002 0.00003 -0.00010 -0.00007 -0.77237 D125 -2.83340 0.00001 -0.00038 -0.00001 -0.00038 -2.83378 D126 1.31229 0.00002 0.00138 -0.00105 0.00034 1.31263 D127 -2.93550 0.00002 -0.00050 0.00015 -0.00036 -2.93586 D128 1.28659 0.00001 -0.00091 0.00024 -0.00067 1.28592 D129 -0.85090 0.00001 0.00085 -0.00080 0.00005 -0.85086 D130 1.29073 0.00001 -0.00087 0.00026 -0.00061 1.29013 D131 -0.77036 -0.00000 -0.00127 0.00034 -0.00092 -0.77128 D132 -2.90786 -0.00000 0.00049 -0.00069 -0.00020 -2.90806 D133 0.34015 0.00002 0.00122 0.00018 0.00144 0.34158 D134 -2.86628 -0.00003 0.00182 -0.00129 0.00057 -2.86571 D135 2.39304 0.00005 0.00171 0.00025 0.00197 2.39501 D136 -0.81339 0.00000 0.00232 -0.00123 0.00110 -0.81228 D137 -1.77649 0.00004 0.00111 0.00055 0.00168 -1.77481 D138 1.30027 -0.00000 0.00172 -0.00092 0.00081 1.30108 D139 -2.53947 0.00008 0.00531 0.00210 0.00739 -2.53208 D140 1.68744 0.00009 0.00450 0.00241 0.00693 1.69437 D141 -0.39822 0.00008 0.00373 0.00290 0.00663 -0.39158 D142 -1.00013 0.00001 0.00094 0.00011 0.00105 -0.99908 D143 -3.06681 0.00002 0.00019 0.00058 0.00077 -3.06604 D144 1.10776 0.00000 0.00042 0.00036 0.00078 1.10854 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009743 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-2.494387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.131046 0.124815 0.697500 2 6 0 -0.775347 -1.291787 -1.205971 3 6 0 -3.287767 0.959397 -0.298644 4 6 0 0.776320 -0.474644 0.520967 5 6 0 -0.313213 -0.738212 1.570090 6 6 0 -1.676295 -0.635964 0.869052 7 6 0 -1.903266 0.793268 0.333635 8 6 0 -0.789026 1.017255 -0.697727 9 6 0 0.570037 0.948710 -0.005059 10 6 0 1.716272 1.429314 -0.877816 11 6 0 0.610384 -1.522427 -0.591572 12 7 0 2.979281 1.060088 -0.232976 13 7 0 2.083858 -0.568643 1.133531 14 7 0 4.336162 -0.114034 1.206757 15 8 0 -1.751621 -1.542697 -0.226154 16 8 0 -0.897964 0.016398 -1.706530 17 8 0 -0.945967 -2.161619 -2.238217 18 8 0 -0.072603 -2.011004 2.124842 19 8 0 -1.756579 1.742284 1.362481 20 8 0 1.643053 2.819144 -0.968076 21 8 0 1.644447 -1.382436 -1.525082 22 8 0 -4.274288 1.041818 0.713916 23 1 0 -3.498026 0.156715 -1.002793 24 1 0 -3.307460 1.908828 -0.834732 25 1 0 -0.255770 0.035120 2.336837 26 1 0 -2.462710 -0.926877 1.564418 27 1 0 -0.912428 1.976084 -1.196913 28 1 0 0.540639 1.625537 0.849884 29 1 0 1.684409 0.970685 -1.864282 30 1 0 0.611137 -2.520183 -0.148448 31 1 0 5.126091 0.452463 0.959353 32 1 0 -0.513118 -2.077011 2.972011 33 1 0 -2.622337 1.831693 1.775248 34 1 0 1.925672 3.104177 -1.837143 35 1 0 1.488383 -1.996111 -2.245055 36 1 0 -4.610806 0.167419 0.908404 37 1 0 -1.750841 -1.932247 -2.711180 38 1 0 2.220271 -1.301699 1.810789 39 1 0 3.802772 1.526964 -0.573282 40 1 0 4.467981 -0.812579 1.914361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.570544 0.000000 3 C 6.549045 3.493326 0.000000 4 C 2.436236 2.461242 4.386917 0.000000 5 C 3.656385 2.868192 3.901540 1.535321 0.000000 6 C 4.870189 2.355320 2.550595 2.482440 1.536197 7 C 5.091515 2.826666 1.531084 2.970333 2.530320 8 C 4.255593 2.364355 2.531072 2.482194 2.907070 9 C 2.780496 2.876122 3.868974 1.531403 2.471221 10 C 2.486950 3.704085 5.059315 2.542668 3.848275 11 C 3.275493 1.533274 4.630425 1.537247 2.478065 12 N 1.327988 4.535997 6.268201 2.788704 4.162385 13 N 1.329515 3.764473 5.765448 1.446971 2.442394 14 N 1.329923 5.773723 7.844921 3.643188 4.705135 15 O 5.241581 1.405741 2.936916 2.844190 2.437766 16 O 4.692977 1.406038 2.929599 2.829504 3.412859 17 O 5.519806 1.360607 4.357374 3.664049 4.114568 18 O 4.106385 3.479287 5.003384 2.377706 1.409128 19 O 5.191077 4.094551 2.390980 3.469653 2.877371 20 O 3.499668 4.775459 5.312230 3.717192 4.787907 21 O 3.069471 2.442427 5.595987 2.400843 3.718541 22 O 7.461912 4.623232 1.416084 5.276887 4.426246 23 H 6.843728 3.090699 1.088271 4.581538 4.190901 24 H 6.854546 4.097970 1.090503 4.918955 4.664280 25 H 3.763774 3.818656 4.122264 2.149989 1.090525 26 H 5.757405 3.264263 2.776643 3.432874 2.157768 27 H 4.833806 3.270758 2.735467 3.436430 3.922087 28 H 2.997598 3.803832 4.052105 2.138806 2.614397 29 H 3.061206 3.406252 5.212858 2.933090 4.325013 30 H 3.749878 2.132990 5.227952 2.158618 2.642578 31 H 2.038658 6.523650 8.522473 4.469029 5.601495 32 H 4.827148 4.259210 5.255058 3.199663 1.948775 33 H 6.097245 4.696293 2.346215 4.294564 3.461005 34 H 4.093157 5.197921 5.843544 4.437302 5.602303 35 H 3.981872 2.588482 5.944338 3.236167 4.402657 36 H 7.744841 4.616342 1.958221 5.439070 4.441543 37 H 6.299479 1.904582 4.067442 4.354071 4.671378 38 H 2.025800 4.251431 6.316704 2.105387 2.606530 39 H 2.008015 5.413393 7.118519 3.789885 5.163952 40 H 2.036382 6.120343 8.257658 3.960316 4.794150 6 7 8 9 10 6 C 0.000000 7 C 1.543014 0.000000 8 C 2.444417 1.534735 0.000000 9 C 2.884662 2.501221 1.526938 0.000000 10 C 4.338943 3.869525 2.545337 1.518729 0.000000 11 C 2.854494 3.540746 2.901654 2.540107 3.165075 12 N 5.075967 4.922551 3.797100 2.422562 1.465380 13 N 3.770043 4.288565 3.757930 2.427015 2.858752 14 N 6.044509 6.365218 5.583406 4.096537 3.686623 15 O 1.423838 2.406884 2.775306 3.412637 4.613436 16 O 2.768573 2.403421 1.425224 2.432948 3.085017 17 O 3.537813 4.032642 3.535955 4.118181 4.672581 18 O 2.457554 3.797853 4.201251 3.702618 4.904265 19 O 2.430222 1.407364 2.388783 2.813018 4.144584 20 O 5.131363 4.286608 3.038898 2.361628 1.394681 21 O 4.161301 4.557936 3.516365 2.983131 2.886183 22 O 3.096545 2.414153 3.760372 4.898274 6.210521 23 H 2.729624 2.175890 2.858719 4.262847 5.368801 24 H 3.469805 2.140401 2.675105 4.079849 5.046749 25 H 2.150032 2.702194 3.233811 2.645956 4.020786 26 H 1.089318 2.187853 3.420259 3.895978 5.383311 27 H 3.416797 2.173337 1.088011 2.161878 2.703857 28 H 3.166946 2.632842 2.129112 1.090819 2.098943 29 H 4.620256 4.211144 2.735123 2.167721 1.088334 30 H 3.133357 4.187312 3.843908 3.472099 4.165552 31 H 6.889505 7.065376 6.168753 4.683373 3.994533 32 H 2.802147 4.139086 4.808074 4.380771 5.664420 33 H 2.793836 1.916674 3.184329 3.760374 5.101391 34 H 5.855451 4.971252 3.608753 3.136927 1.941474 35 H 4.643581 5.092500 4.081812 3.812206 3.695242 36 H 3.042751 2.837749 4.231771 5.318456 6.694392 37 H 3.808408 4.089324 3.698465 4.583611 5.165481 38 H 4.063656 4.855351 4.552590 3.329403 3.865365 39 H 6.064549 5.824061 4.621677 3.332841 2.110867 40 H 6.235061 6.757975 6.148773 4.688313 4.515998 11 12 13 14 15 11 C 0.000000 12 N 3.522733 0.000000 13 N 2.461059 2.306921 0.000000 14 N 4.370238 2.300547 2.298892 0.000000 15 O 2.390190 5.399627 4.184307 6.415248 0.000000 16 O 2.426154 4.277111 4.159264 5.991688 2.313227 17 O 2.354195 5.459667 4.804799 6.630335 2.254005 18 O 2.843252 4.930001 2.777306 4.886572 2.926704 19 O 4.480979 5.043733 4.487957 6.371158 3.648957 20 O 4.478549 2.328123 4.011005 4.537209 5.576730 21 O 1.400116 3.068753 2.814882 4.039445 3.639530 22 O 5.669186 7.315136 6.572342 8.701651 3.731930 23 H 4.457314 6.585151 6.020585 8.144318 2.557557 24 H 5.213649 6.372251 6.251258 8.166064 3.834583 25 H 3.428083 4.256766 2.699321 4.731296 3.360952 26 H 3.800905 6.065800 4.580969 6.856624 2.022630 27 H 3.863285 4.112618 4.569938 6.139537 3.745456 28 H 3.462995 2.727507 2.697481 4.190401 4.055862 29 H 2.998154 2.084669 3.393519 4.199963 4.561453 30 H 1.091731 4.293436 2.760595 4.637019 2.558152 31 H 5.166931 2.529753 3.213748 1.003053 7.258720 32 H 3.777425 5.684204 3.521287 5.521314 3.470971 33 H 5.225174 6.000539 5.321812 7.247741 4.018739 34 H 4.968591 2.803880 4.726471 5.043081 6.140945 35 H 1.931131 3.951151 3.715791 4.854593 3.844369 36 H 5.689142 7.727162 6.738768 8.956365 3.519469 37 H 3.199387 6.121244 5.598762 7.463762 2.515374 38 H 2.900310 3.214204 1.007303 2.500479 4.470251 39 H 4.414801 1.005942 3.203037 2.479096 6.355675 40 H 4.654529 3.214679 2.520564 1.003018 6.618030 16 17 18 19 20 16 O 0.000000 17 O 2.242488 0.000000 18 O 4.412594 4.452161 0.000000 19 O 3.624187 5.372390 4.183795 0.000000 20 O 3.854539 5.755370 5.986648 4.260120 0.000000 21 O 2.907492 2.797487 4.082316 5.446914 4.238341 22 O 4.278973 5.482227 5.381876 2.692610 6.403352 23 H 2.697268 3.662505 5.120022 3.337842 5.789683 24 H 3.185435 4.910698 5.881196 2.694571 5.035279 25 H 4.094091 5.121831 2.065216 2.473096 4.720040 26 H 3.746638 4.276112 2.683658 2.768360 6.107659 27 H 2.024917 4.266852 5.257018 2.705135 2.700667 28 H 3.345767 5.107731 3.902053 2.356607 2.438236 29 H 2.757571 4.107315 5.281162 4.779934 2.054677 30 H 3.337550 2.630641 2.427882 5.104665 5.499550 31 H 6.601994 7.343553 5.869707 7.014079 4.631168 32 H 5.139962 5.228861 0.957134 4.327100 6.644222 33 H 4.288536 5.904630 4.624898 0.963280 5.166667 34 H 4.186211 6.011304 6.771669 5.064713 0.957284 35 H 3.167783 2.439979 4.640356 6.125332 4.984103 36 H 4.543775 5.362526 5.178855 3.291352 7.047240 37 H 2.352433 0.961315 5.119551 5.486067 6.093657 38 H 4.881834 5.211428 2.420540 5.028136 5.003661 39 H 5.065864 6.239245 5.900477 5.890665 2.547544 40 H 6.526210 6.955189 4.700790 6.751077 5.429371 21 22 23 24 25 21 O 0.000000 22 O 6.776544 0.000000 23 H 5.393217 2.081606 0.000000 24 H 5.985849 2.021082 1.770441 0.000000 25 H 4.531524 4.449247 4.656194 4.783560 0.000000 26 H 5.159582 2.807299 2.972646 3.809297 2.528370 27 H 4.233788 3.978219 3.167508 2.423196 4.084842 28 H 3.988327 4.852086 4.679815 4.210232 2.318345 29 H 2.377778 6.492938 5.316234 5.182552 4.721121 30 H 2.063327 6.107282 4.978042 5.953362 3.668480 31 H 4.654151 9.422033 8.849456 8.744400 5.571003 32 H 5.036007 5.382610 5.449612 6.179527 2.220534 33 H 6.279192 2.116429 3.360044 2.699507 3.023855 34 H 4.506236 7.014323 6.228978 5.460710 5.621380 35 H 0.958809 7.154921 5.571548 6.343317 5.306761 36 H 6.888548 0.956893 2.211577 2.787426 4.585222 37 H 3.638283 5.190774 3.214810 4.549504 5.620343 38 H 3.386167 6.991031 6.537747 6.918243 2.862620 39 H 3.745517 8.193360 7.440680 7.125277 5.212117 40 H 4.486296 9.017047 8.538535 8.684529 4.817770 26 27 28 29 30 26 H 0.000000 27 H 4.295988 0.000000 28 H 4.005681 2.534495 0.000000 29 H 5.705727 2.863524 3.017240 0.000000 30 H 3.862780 4.861784 4.264813 4.035115 0.000000 31 H 7.736834 6.590494 4.734391 4.481812 5.518031 32 H 2.665527 5.828117 4.395757 6.124320 3.346284 33 H 2.771216 3.431965 3.302002 5.703997 5.752807 34 H 6.861335 3.120464 3.365235 2.147262 6.017733 35 H 5.591644 4.758238 4.857283 2.997548 2.332375 36 H 2.498430 4.624028 5.354150 6.925515 5.967313 37 H 4.449525 4.274459 5.530813 4.576592 3.534431 38 H 4.704414 5.440950 3.509019 4.353967 2.812939 39 H 7.060267 4.777419 3.560426 2.542359 5.171694 40 H 6.940462 6.812156 4.743578 5.020602 4.695353 31 32 33 34 35 31 H 0.000000 32 H 6.499977 0.000000 33 H 7.912402 4.599892 0.000000 34 H 5.009457 7.477991 5.945837 0.000000 35 H 5.431084 5.588410 6.907456 5.135227 0.000000 36 H 9.741202 5.107542 2.734087 7.673860 7.198977 37 H 8.151801 5.818211 5.920709 6.296528 3.273213 38 H 3.499402 3.069358 5.768039 5.727647 4.179443 39 H 2.292312 6.647153 6.847663 2.758342 4.534675 40 H 1.716240 5.246785 7.568629 5.989832 5.251619 36 37 38 39 40 36 H 0.000000 37 H 5.068471 0.000000 38 H 7.045298 6.051077 0.000000 39 H 8.650553 6.883268 4.023610 0.000000 40 H 9.186769 7.830903 2.302643 3.479128 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114489 0.173457 -0.638106 2 6 0 0.824410 -1.323029 1.132622 3 6 0 3.321092 0.966890 0.280459 4 6 0 -0.757186 -0.431979 -0.529394 5 6 0 0.313642 -0.648919 -1.608038 6 6 0 1.688879 -0.576725 -0.927294 7 6 0 1.925631 0.827861 -0.334017 8 6 0 0.829777 1.006021 0.725593 9 6 0 -0.541285 0.967135 0.054611 10 6 0 -1.671850 1.408581 0.967566 11 6 0 -0.571983 -1.527288 0.533210 12 7 0 -2.946114 1.067257 0.329532 13 7 0 -2.075328 -0.499770 -1.122378 14 7 0 -4.328446 -0.043509 -1.136030 15 8 0 1.783219 -1.530406 0.125752 16 8 0 0.956178 -0.037902 1.687627 17 8 0 1.012932 -2.237046 2.122714 18 8 0 0.062955 -1.896376 -2.213554 19 8 0 1.761121 1.820850 -1.317674 20 8 0 -1.596671 2.793176 1.117166 21 8 0 -1.589418 -1.428729 1.489995 22 8 0 4.289662 1.093961 -0.744733 23 1 0 3.543490 0.134313 0.945055 24 1 0 3.350478 1.892002 0.857090 25 1 0 0.242926 0.157147 -2.339134 26 1 0 2.462854 -0.836589 -1.648437 27 1 0 0.962209 1.942186 1.263948 28 1 0 -0.526752 1.680683 -0.770327 29 1 0 -1.622756 0.907304 1.932338 30 1 0 -0.580809 -2.504731 0.046995 31 1 0 -5.113743 0.511247 -0.850249 32 1 0 0.488474 -1.925088 -3.070417 33 1 0 2.619505 1.928636 -1.741309 34 1 0 -1.863873 3.039826 2.002694 35 1 0 -1.420875 -2.073198 2.179609 36 1 0 4.622464 0.229060 -0.983133 37 1 0 1.826068 -2.028160 2.591013 38 1 0 -2.223841 -1.202603 -1.828514 39 1 0 -3.763360 1.518412 0.704350 40 1 0 -4.472891 -0.710536 -1.871051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4739190 0.2593821 0.2427534 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2279.0984602475 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2279.0587117289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55314 LenP2D= 114190. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.30D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000049 -0.000042 -0.000039 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17890092. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2436. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2170 339. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2436. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1437 873. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -1196.07509470 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55314 LenP2D= 114190. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000899412 0.000004575 -0.000297023 2 6 -0.000062862 0.000014667 -0.000041685 3 6 -0.000015836 -0.000035285 0.000017474 4 6 -0.000259642 -0.000007275 -0.000115042 5 6 -0.000014736 -0.000030456 0.000033657 6 6 -0.000008740 -0.000005403 0.000011715 7 6 -0.000003839 0.000021532 0.000006364 8 6 -0.000001563 0.000001902 0.000013137 9 6 0.000044028 -0.000009593 0.000005823 10 6 -0.000204755 0.000031876 -0.000141283 11 6 0.000056234 -0.000019193 0.000014293 12 7 0.000197952 0.000115770 0.000233337 13 7 0.000477389 0.000118696 0.000116606 14 7 0.000362362 -0.000031221 0.000173910 15 8 0.000021420 -0.000001707 -0.000008318 16 8 0.000048305 -0.000040492 0.000010676 17 8 0.000018808 0.000022770 0.000013125 18 8 0.000127657 0.000085622 0.000003975 19 8 -0.000012419 0.000022417 -0.000033392 20 8 0.000225472 -0.000090123 0.000088101 21 8 0.000017083 -0.000005743 0.000032105 22 8 0.000008944 0.000011659 -0.000009137 23 1 -0.000000226 0.000006976 -0.000007070 24 1 0.000003025 -0.000001295 0.000006151 25 1 0.000019966 0.000012819 0.000000259 26 1 -0.000001296 -0.000000695 -0.000004099 27 1 -0.000005849 -0.000003119 -0.000001462 28 1 -0.000013617 -0.000002098 0.000003977 29 1 0.000055043 0.000011839 -0.000000698 30 1 0.000001531 0.000001839 0.000007526 31 1 0.000020024 -0.000041453 0.000015203 32 1 -0.000086040 -0.000039799 -0.000036239 33 1 0.000017202 -0.000021128 0.000013284 34 1 -0.000113168 -0.000030045 -0.000027239 35 1 -0.000002601 0.000010245 -0.000014747 36 1 -0.000003678 0.000005925 -0.000011511 37 1 0.000002015 -0.000012038 0.000009934 38 1 -0.000049550 -0.000055447 -0.000034777 39 1 -0.000018394 -0.000025127 -0.000048126 40 1 0.000053766 0.000007609 0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899412 RMS 0.000120003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479590 RMS 0.000043022 Search for a local minimum. Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.96D-06 DEPred=-2.49D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.5003D+00 5.3817D-02 Trust test= 1.19D+00 RLast= 1.79D-02 DXMaxT set to 8.92D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00325 0.00385 0.00553 0.00977 0.01202 Eigenvalues --- 0.01298 0.01454 0.01473 0.01530 0.01539 Eigenvalues --- 0.01580 0.01663 0.01743 0.02156 0.02245 Eigenvalues --- 0.02482 0.03017 0.03137 0.03216 0.03231 Eigenvalues --- 0.03715 0.04154 0.04378 0.04515 0.04756 Eigenvalues --- 0.04950 0.05042 0.05165 0.05191 0.05425 Eigenvalues --- 0.05607 0.05772 0.05930 0.05957 0.06161 Eigenvalues --- 0.06269 0.06487 0.06518 0.06642 0.06923 Eigenvalues --- 0.07089 0.07623 0.07958 0.08162 0.08733 Eigenvalues --- 0.09042 0.09952 0.10480 0.11146 0.11362 Eigenvalues --- 0.11394 0.11970 0.13307 0.13781 0.14236 Eigenvalues --- 0.15082 0.15654 0.15954 0.15987 0.16000 Eigenvalues --- 0.16000 0.16008 0.16017 0.16031 0.16133 Eigenvalues --- 0.16616 0.16811 0.18297 0.22081 0.22963 Eigenvalues --- 0.23798 0.25199 0.26086 0.26451 0.26843 Eigenvalues --- 0.27170 0.27642 0.28085 0.29328 0.29419 Eigenvalues --- 0.29717 0.34549 0.34745 0.34759 0.34772 Eigenvalues --- 0.34794 0.34809 0.35014 0.35036 0.35326 Eigenvalues --- 0.36363 0.38795 0.39055 0.40229 0.41379 Eigenvalues --- 0.42757 0.43644 0.44180 0.45268 0.46307 Eigenvalues --- 0.46636 0.47302 0.47709 0.48101 0.48893 Eigenvalues --- 0.51901 0.52370 0.54918 0.55330 0.55854 Eigenvalues --- 0.56179 0.56265 0.56339 0.71308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-5.44839096D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.94735 -2.00000 0.14776 -0.32741 0.15250 RFO-DIIS coefs: 0.13511 -0.05532 Iteration 1 RMS(Cart)= 0.00214845 RMS(Int)= 0.00001643 Iteration 2 RMS(Cart)= 0.00001084 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50953 -0.00009 -0.00010 0.00002 -0.00009 2.50945 R2 2.51242 -0.00027 -0.00007 -0.00043 -0.00051 2.51190 R3 2.51319 0.00048 -0.00040 0.00070 0.00030 2.51349 R4 2.89747 0.00002 -0.00018 0.00017 -0.00001 2.89745 R5 2.65647 -0.00001 -0.00004 0.00002 -0.00002 2.65644 R6 2.65703 -0.00002 -0.00008 -0.00004 -0.00012 2.65690 R7 2.57117 -0.00003 0.00012 -0.00008 0.00005 2.57122 R8 2.89333 0.00000 -0.00027 0.00014 -0.00012 2.89321 R9 2.67601 -0.00001 0.00006 -0.00004 0.00002 2.67603 R10 2.05653 -0.00000 -0.00002 0.00001 -0.00001 2.05652 R11 2.06075 -0.00000 0.00001 -0.00001 0.00000 2.06075 R12 2.90134 -0.00004 0.00002 -0.00016 -0.00015 2.90119 R13 2.89393 -0.00003 0.00089 -0.00048 0.00040 2.89433 R14 2.90498 -0.00003 -0.00003 -0.00007 -0.00009 2.90488 R15 2.73438 0.00014 -0.00020 0.00041 0.00021 2.73459 R16 2.90299 -0.00001 -0.00024 0.00020 -0.00004 2.90295 R17 2.66287 -0.00005 0.00016 -0.00020 -0.00004 2.66283 R18 2.06079 0.00001 0.00004 0.00003 0.00007 2.06087 R19 2.91587 0.00002 0.00012 -0.00002 0.00011 2.91598 R20 2.69066 0.00001 0.00013 -0.00005 0.00008 2.69074 R21 2.05851 -0.00000 0.00002 0.00000 0.00002 2.05853 R22 2.90023 -0.00000 -0.00008 0.00006 -0.00002 2.90021 R23 2.65953 -0.00001 0.00013 -0.00011 0.00002 2.65956 R24 2.88549 -0.00002 -0.00061 0.00027 -0.00035 2.88515 R25 2.69328 0.00001 0.00048 -0.00021 0.00027 2.69355 R26 2.05604 -0.00000 0.00003 -0.00002 0.00001 2.05606 R27 2.86998 -0.00000 0.00022 -0.00019 0.00005 2.87004 R28 2.06135 0.00000 -0.00010 0.00004 -0.00006 2.06129 R29 2.76917 0.00003 -0.00145 0.00070 -0.00075 2.76842 R30 2.63557 -0.00013 0.00144 -0.00080 0.00063 2.63620 R31 2.05665 -0.00000 -0.00002 -0.00001 -0.00003 2.05662 R32 2.64584 -0.00000 0.00021 -0.00013 0.00009 2.64592 R33 2.06307 0.00000 -0.00009 0.00005 -0.00004 2.06304 R34 1.90095 -0.00001 -0.00004 0.00002 -0.00003 1.90093 R35 1.90353 0.00001 0.00008 -0.00002 0.00007 1.90359 R36 1.89550 -0.00001 0.00008 -0.00003 0.00005 1.89555 R37 1.89543 0.00000 0.00005 0.00002 0.00007 1.89550 R38 1.81662 -0.00001 0.00001 -0.00001 0.00000 1.81663 R39 1.80872 0.00001 0.00008 -0.00001 0.00008 1.80880 R40 1.82034 -0.00001 -0.00004 -0.00000 -0.00004 1.82029 R41 1.80901 -0.00002 -0.00000 -0.00004 -0.00004 1.80896 R42 1.81189 0.00001 -0.00001 0.00002 0.00002 1.81190 R43 1.80827 -0.00001 -0.00001 0.00000 -0.00001 1.80826 A1 2.10264 0.00016 0.00035 0.00030 0.00057 2.10321 A2 2.09248 -0.00011 -0.00084 0.00028 -0.00053 2.09195 A3 2.08802 -0.00005 0.00050 -0.00057 -0.00005 2.08798 A4 1.89812 -0.00001 -0.00006 -0.00000 -0.00006 1.89806 A5 1.94059 -0.00001 0.00017 -0.00014 0.00003 1.94062 A6 1.89777 -0.00001 -0.00024 0.00014 -0.00009 1.89767 A7 1.93226 0.00001 0.00007 -0.00002 0.00005 1.93231 A8 1.90456 0.00001 0.00002 -0.00001 0.00001 1.90457 A9 1.88997 0.00001 0.00004 0.00003 0.00007 1.89003 A10 1.91876 0.00002 -0.00011 0.00011 0.00000 1.91877 A11 1.94108 0.00001 0.00027 -0.00009 0.00018 1.94126 A12 1.89000 -0.00002 -0.00027 0.00005 -0.00023 1.88977 A13 1.95087 0.00000 0.00000 -0.00005 -0.00005 1.95082 A14 1.86320 -0.00001 -0.00003 0.00008 0.00005 1.86325 A15 1.89715 0.00000 0.00012 -0.00009 0.00003 1.89718 A16 1.87411 0.00001 -0.00064 0.00043 -0.00020 1.87391 A17 1.87646 0.00001 -0.00022 0.00018 -0.00005 1.87641 A18 1.91860 -0.00000 0.00040 -0.00024 0.00016 1.91876 A19 1.95021 0.00001 0.00034 -0.00003 0.00031 1.95051 A20 1.90447 -0.00001 0.00001 0.00003 0.00003 1.90450 A21 1.93868 -0.00002 0.00009 -0.00034 -0.00024 1.93845 A22 1.88222 -0.00000 0.00016 -0.00021 -0.00005 1.88217 A23 1.87853 -0.00003 -0.00038 -0.00018 -0.00056 1.87798 A24 1.89793 0.00001 -0.00017 0.00022 0.00005 1.89798 A25 1.97282 0.00002 0.00065 -0.00019 0.00047 1.97329 A26 1.89694 -0.00001 -0.00006 0.00014 0.00007 1.89702 A27 1.93343 0.00001 -0.00022 0.00022 0.00000 1.93343 A28 1.92892 -0.00001 0.00014 -0.00002 0.00012 1.92904 A29 1.93432 -0.00000 0.00023 -0.00007 0.00016 1.93449 A30 1.90868 0.00000 0.00013 0.00002 0.00014 1.90883 A31 1.89144 0.00000 -0.00026 0.00005 -0.00021 1.89123 A32 1.94193 0.00000 -0.00014 0.00001 -0.00013 1.94180 A33 1.85746 0.00000 -0.00012 0.00002 -0.00010 1.85736 A34 1.95715 0.00001 0.00016 -0.00012 0.00004 1.95719 A35 1.94245 0.00001 0.00005 0.00008 0.00013 1.94257 A36 1.89967 -0.00001 -0.00007 -0.00006 -0.00013 1.89954 A37 1.83545 -0.00001 -0.00002 -0.00002 -0.00004 1.83541 A38 1.93435 0.00001 0.00020 0.00006 0.00026 1.93461 A39 1.89356 -0.00000 -0.00033 0.00007 -0.00027 1.89329 A40 1.91219 0.00000 0.00009 -0.00005 0.00004 1.91223 A41 1.89408 0.00001 -0.00024 0.00020 -0.00004 1.89404 A42 1.93328 -0.00000 -0.00003 -0.00002 -0.00005 1.93323 A43 1.93649 -0.00001 0.00016 -0.00015 0.00000 1.93649 A44 1.92692 0.00000 0.00018 -0.00000 0.00018 1.92710 A45 1.86027 0.00000 -0.00016 0.00002 -0.00015 1.86012 A46 1.89382 0.00000 0.00007 -0.00013 -0.00005 1.89377 A47 1.97127 -0.00001 -0.00049 0.00041 -0.00008 1.97118 A48 1.88716 -0.00000 -0.00049 0.00025 -0.00024 1.88692 A49 1.97890 0.00000 0.00040 -0.00021 0.00020 1.97909 A50 1.87937 -0.00000 0.00037 -0.00022 0.00014 1.87951 A51 1.84875 0.00001 0.00013 -0.00011 0.00002 1.84877 A52 1.89430 -0.00002 0.00049 -0.00047 0.00000 1.89430 A53 1.88906 0.00006 0.00063 0.00013 0.00076 1.88982 A54 1.94488 0.00001 -0.00051 0.00039 -0.00012 1.94477 A55 1.90161 -0.00007 -0.00070 -0.00024 -0.00093 1.90068 A56 1.89433 0.00001 0.00064 -0.00002 0.00062 1.89494 A57 1.93879 0.00000 -0.00054 0.00018 -0.00036 1.93843 A58 1.85984 -0.00001 0.00011 -0.00015 -0.00003 1.85981 A59 1.96630 0.00001 -0.00003 0.00013 0.00010 1.96640 A60 1.87627 0.00000 -0.00018 0.00014 -0.00004 1.87623 A61 1.91204 -0.00001 0.00026 -0.00016 0.00010 1.91214 A62 1.90615 0.00000 0.00009 -0.00007 0.00002 1.90616 A63 1.94066 -0.00000 -0.00025 0.00010 -0.00015 1.94052 A64 2.19479 -0.00006 -0.00023 -0.00006 -0.00033 2.19446 A65 2.06048 0.00006 0.00023 -0.00007 0.00021 2.06069 A66 2.02613 0.00000 -0.00047 0.00011 -0.00031 2.02582 A67 2.14007 -0.00007 -0.00018 -0.00018 -0.00039 2.13968 A68 2.08681 0.00010 0.00005 0.00012 0.00024 2.08705 A69 2.04236 -0.00003 -0.00054 -0.00002 -0.00051 2.04185 A70 2.11500 0.00002 0.00106 -0.00052 0.00055 2.11555 A71 2.11100 0.00004 0.00140 -0.00060 0.00081 2.11181 A72 2.05312 -0.00006 -0.00229 0.00113 -0.00117 2.05195 A73 1.96679 0.00000 -0.00018 0.00013 -0.00005 1.96674 A74 1.97656 0.00001 -0.00002 0.00005 0.00003 1.97659 A75 1.90257 0.00000 0.00017 -0.00001 0.00016 1.90272 A76 1.90939 0.00001 0.00013 0.00004 0.00018 1.90956 A77 1.85685 0.00001 0.00023 -0.00017 0.00007 1.85691 A78 1.91768 -0.00003 -0.00064 0.00027 -0.00037 1.91731 A79 1.89278 0.00001 -0.00018 0.00015 -0.00003 1.89275 A80 1.91468 -0.00000 -0.00001 0.00000 -0.00001 1.91467 D1 -0.00848 -0.00003 -0.00660 0.00041 -0.00616 -0.01463 D2 -3.08320 0.00002 0.00083 0.00063 0.00146 -3.08175 D3 -3.13999 -0.00003 -0.00486 -0.00006 -0.00489 3.13831 D4 0.06847 0.00001 0.00257 0.00015 0.00272 0.07119 D5 0.13856 0.00001 0.00515 -0.00078 0.00434 0.14290 D6 3.09613 -0.00002 0.00125 -0.00132 -0.00001 3.09613 D7 -3.01309 0.00001 0.00340 -0.00031 0.00308 -3.01001 D8 -0.05552 -0.00002 -0.00050 -0.00084 -0.00127 -0.05679 D9 0.09213 -0.00002 -0.00234 0.00004 -0.00231 0.08982 D10 3.13469 0.00001 -0.00033 0.00028 -0.00006 3.13463 D11 -3.03947 -0.00002 -0.00063 -0.00043 -0.00106 -3.04053 D12 0.00309 0.00000 0.00138 -0.00019 0.00119 0.00428 D13 -1.11507 -0.00000 -0.00042 0.00020 -0.00023 -1.11530 D14 3.07083 0.00001 -0.00080 0.00041 -0.00039 3.07044 D15 0.92673 -0.00000 -0.00035 0.00011 -0.00024 0.92649 D16 1.01688 -0.00000 -0.00027 0.00009 -0.00018 1.01670 D17 -1.08041 0.00001 -0.00065 0.00030 -0.00034 -1.08075 D18 3.05868 -0.00000 -0.00020 -0.00000 -0.00020 3.05848 D19 3.09612 -0.00000 -0.00027 0.00013 -0.00014 3.09598 D20 0.99883 0.00001 -0.00065 0.00034 -0.00030 0.99853 D21 -1.14527 -0.00000 -0.00020 0.00004 -0.00016 -1.14543 D22 1.11537 -0.00000 -0.00003 -0.00009 -0.00012 1.11525 D23 -1.02163 0.00001 -0.00025 0.00010 -0.00015 -1.02178 D24 -3.10009 -0.00001 -0.00035 0.00008 -0.00027 -3.10036 D25 -1.09850 -0.00000 -0.00008 -0.00008 -0.00015 -1.09865 D26 1.01354 -0.00001 0.00001 -0.00018 -0.00018 1.01336 D27 3.10079 0.00000 0.00009 -0.00019 -0.00010 3.10070 D28 -2.99010 -0.00001 -0.00119 -0.00008 -0.00127 -2.99137 D29 1.22514 -0.00000 -0.00099 -0.00015 -0.00114 1.22400 D30 -0.87944 -0.00002 -0.00110 -0.00015 -0.00125 -0.88069 D31 1.31512 0.00002 -0.00127 -0.00012 -0.00139 1.31374 D32 -2.91743 0.00001 -0.00115 -0.00017 -0.00133 -2.91876 D33 -0.83142 0.00001 -0.00158 -0.00008 -0.00166 -0.83308 D34 -0.85506 0.00000 -0.00138 -0.00007 -0.00145 -0.85651 D35 1.19557 -0.00000 -0.00127 -0.00012 -0.00139 1.19418 D36 -3.00161 -0.00001 -0.00170 -0.00003 -0.00172 -3.00333 D37 -2.93851 0.00001 -0.00152 0.00007 -0.00145 -2.93996 D38 -0.88788 -0.00000 -0.00141 0.00001 -0.00139 -0.88927 D39 1.19813 -0.00001 -0.00184 0.00011 -0.00172 1.19641 D40 -1.59335 -0.00002 -0.00032 -0.00044 -0.00076 -1.59411 D41 0.57115 0.00000 -0.00005 -0.00051 -0.00056 0.57059 D42 2.64351 -0.00000 0.00008 -0.00061 -0.00052 2.64299 D43 1.07815 0.00001 0.00018 -0.00001 0.00017 1.07832 D44 -3.07135 0.00002 0.00083 -0.00046 0.00037 -3.07098 D45 -0.97590 0.00001 0.00026 -0.00018 0.00008 -0.97582 D46 -1.02285 -0.00001 0.00025 -0.00030 -0.00006 -1.02291 D47 1.11083 -0.00001 0.00090 -0.00075 0.00015 1.11098 D48 -3.07690 -0.00001 0.00032 -0.00047 -0.00014 -3.07705 D49 -3.13529 0.00000 0.00004 0.00014 0.00017 -3.13512 D50 -1.00161 0.00001 0.00069 -0.00031 0.00038 -1.00123 D51 1.09384 0.00000 0.00012 -0.00003 0.00008 1.09392 D52 -1.10216 -0.00001 -0.00036 0.00003 -0.00033 -1.10249 D53 2.97148 -0.00000 -0.00059 0.00010 -0.00049 2.97099 D54 0.93156 -0.00001 -0.00015 -0.00017 -0.00032 0.93124 D55 0.95142 0.00002 -0.00083 0.00049 -0.00034 0.95108 D56 -1.25812 0.00002 -0.00106 0.00056 -0.00050 -1.25862 D57 2.98514 0.00002 -0.00062 0.00029 -0.00033 2.98482 D58 3.10218 -0.00000 -0.00048 0.00006 -0.00042 3.10176 D59 0.89265 0.00000 -0.00070 0.00013 -0.00058 0.89207 D60 -1.14728 -0.00001 -0.00027 -0.00014 -0.00041 -1.14769 D61 1.08414 0.00001 0.00012 0.00018 0.00030 1.08444 D62 -3.06711 0.00002 0.00031 0.00015 0.00046 -3.06665 D63 -0.93770 0.00001 0.00022 0.00013 0.00035 -0.93734 D64 -0.96803 -0.00001 0.00084 -0.00043 0.00040 -0.96763 D65 1.16390 -0.00000 0.00103 -0.00046 0.00056 1.16447 D66 -2.98987 -0.00001 0.00094 -0.00048 0.00045 -2.98942 D67 -3.09927 0.00001 0.00052 -0.00021 0.00032 -3.09895 D68 -0.96733 0.00001 0.00071 -0.00023 0.00048 -0.96685 D69 1.16208 0.00001 0.00062 -0.00025 0.00037 1.16245 D70 -2.62590 0.00000 -0.00121 0.00025 -0.00097 -2.62688 D71 0.69531 0.00002 0.00240 0.00075 0.00319 0.69850 D72 -0.57495 0.00000 -0.00174 0.00064 -0.00111 -0.57606 D73 2.74626 0.00002 0.00186 0.00115 0.00306 2.74932 D74 1.58266 -0.00000 -0.00124 0.00039 -0.00086 1.58179 D75 -1.37932 0.00002 0.00236 0.00090 0.00330 -1.37601 D76 -1.10659 -0.00001 -0.00015 0.00010 -0.00005 -1.10664 D77 0.99063 -0.00001 -0.00023 0.00010 -0.00013 0.99050 D78 3.03304 -0.00001 -0.00016 0.00010 -0.00006 3.03297 D79 3.10213 0.00002 -0.00018 0.00057 0.00039 3.10252 D80 -1.08384 0.00002 -0.00026 0.00057 0.00032 -1.08352 D81 0.95857 0.00002 -0.00019 0.00057 0.00038 0.95895 D82 0.94810 0.00000 -0.00030 0.00032 0.00002 0.94811 D83 3.04531 0.00000 -0.00038 0.00032 -0.00006 3.04525 D84 -1.19546 0.00000 -0.00031 0.00032 0.00001 -1.19546 D85 2.78593 0.00006 0.01014 0.00131 0.01146 2.79739 D86 -1.42065 0.00005 0.01048 0.00082 0.01130 -1.40935 D87 0.71310 0.00006 0.01070 0.00103 0.01174 0.72484 D88 -3.08149 0.00001 -0.00027 0.00020 -0.00006 -3.08156 D89 1.08820 0.00000 -0.00040 0.00019 -0.00021 1.08799 D90 -0.95465 0.00001 -0.00010 0.00009 -0.00001 -0.95466 D91 1.07895 0.00001 -0.00048 0.00027 -0.00021 1.07874 D92 -1.03454 0.00001 -0.00061 0.00026 -0.00036 -1.03490 D93 -3.07739 0.00001 -0.00031 0.00016 -0.00015 -3.07754 D94 -0.95744 0.00001 -0.00010 0.00021 0.00011 -0.95732 D95 -3.07092 0.00000 -0.00024 0.00020 -0.00004 -3.07096 D96 1.16941 0.00001 0.00007 0.00010 0.00017 1.16957 D97 -1.05752 0.00001 0.00026 -0.00004 0.00022 -1.05730 D98 1.06190 -0.00000 0.00042 -0.00008 0.00033 1.06223 D99 -3.13115 0.00001 0.00006 -0.00004 0.00001 -3.13114 D100 3.06621 -0.00000 -0.00000 0.00001 0.00001 3.06622 D101 -1.10018 -0.00002 0.00009 -0.00008 0.00001 -1.10017 D102 0.93628 -0.00001 -0.00027 0.00005 -0.00022 0.93607 D103 -1.09389 -0.00000 0.00021 -0.00010 0.00011 -1.09378 D104 1.02291 -0.00001 0.00030 -0.00019 0.00011 1.02302 D105 3.05937 -0.00000 -0.00006 -0.00006 -0.00012 3.05925 D106 0.97657 0.00000 0.00027 -0.00001 0.00026 0.97683 D107 3.09336 -0.00001 0.00036 -0.00010 0.00026 3.09363 D108 -1.15336 0.00000 0.00000 0.00003 0.00003 -1.15332 D109 0.62377 0.00002 0.00421 -0.00095 0.00327 0.62704 D110 -1.53639 0.00001 0.00392 -0.00080 0.00313 -1.53326 D111 2.73996 0.00002 0.00403 -0.00084 0.00318 2.74315 D112 1.13776 0.00000 0.00037 -0.00016 0.00021 1.13797 D113 -2.94030 -0.00000 0.00007 0.00014 0.00020 -2.94010 D114 -0.90097 0.00001 0.00071 -0.00027 0.00044 -0.90053 D115 -0.95324 0.00000 0.00052 -0.00028 0.00023 -0.95301 D116 1.25188 -0.00001 0.00022 0.00001 0.00023 1.25210 D117 -2.99198 0.00000 0.00086 -0.00039 0.00046 -2.99151 D118 -3.01170 0.00000 0.00050 -0.00021 0.00029 -3.01140 D119 -0.80657 -0.00001 0.00021 0.00008 0.00029 -0.80628 D120 1.23276 0.00001 0.00084 -0.00032 0.00053 1.23328 D121 -1.04520 0.00001 0.00004 0.00015 0.00018 -1.04502 D122 1.05658 0.00000 0.00008 0.00012 0.00020 1.05679 D123 -3.12807 0.00000 0.00029 0.00005 0.00034 -3.12773 D124 -0.77237 -0.00001 -0.00058 -0.00023 -0.00081 -0.77318 D125 -2.83378 0.00004 -0.00038 0.00025 -0.00012 -2.83390 D126 1.31263 -0.00000 0.00021 -0.00032 -0.00011 1.31252 D127 -2.93586 -0.00001 -0.00061 -0.00023 -0.00083 -2.93669 D128 1.28592 0.00005 -0.00040 0.00025 -0.00015 1.28577 D129 -0.85086 -0.00000 0.00018 -0.00032 -0.00013 -0.85099 D130 1.29013 -0.00001 -0.00137 0.00023 -0.00113 1.28899 D131 -0.77128 0.00004 -0.00116 0.00071 -0.00045 -0.77173 D132 -2.90806 -0.00001 -0.00057 0.00014 -0.00044 -2.90849 D133 0.34158 0.00002 0.00430 -0.00009 0.00423 0.34581 D134 -2.86571 -0.00002 -0.00293 -0.00030 -0.00323 -2.86894 D135 2.39501 0.00004 0.00494 -0.00033 0.00462 2.39963 D136 -0.81228 -0.00000 -0.00229 -0.00055 -0.00284 -0.81512 D137 -1.77481 0.00001 0.00425 -0.00027 0.00400 -1.77081 D138 1.30108 -0.00003 -0.00298 -0.00048 -0.00347 1.29762 D139 -2.53208 0.00004 0.01249 0.00087 0.01335 -2.51873 D140 1.69437 0.00007 0.01193 0.00150 0.01343 1.70781 D141 -0.39158 0.00009 0.01191 0.00157 0.01348 -0.37810 D142 -0.99908 0.00000 0.00177 0.00005 0.00183 -0.99726 D143 -3.06604 0.00001 0.00147 0.00026 0.00173 -3.06430 D144 1.10854 0.00002 0.00135 0.00039 0.00174 1.11028 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000043 0.000300 YES Maximum Displacement 0.017991 0.001800 NO RMS Displacement 0.002148 0.001200 NO Predicted change in Energy=-2.444494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.131075 0.124814 0.697536 2 6 0 -0.774564 -1.291605 -1.205135 3 6 0 -3.287445 0.959459 -0.299315 4 6 0 0.776503 -0.473912 0.521978 5 6 0 -0.313191 -0.737155 1.570901 6 6 0 -1.676066 -0.635248 0.869462 7 6 0 -1.903177 0.793794 0.333437 8 6 0 -0.788518 1.017660 -0.697487 9 6 0 0.570111 0.949549 -0.004330 10 6 0 1.716801 1.430304 -0.876454 11 6 0 0.610887 -1.522168 -0.590096 12 7 0 2.979161 1.062479 -0.230437 13 7 0 2.084116 -0.567777 1.134662 14 7 0 4.337003 -0.116150 1.204284 15 8 0 -1.751194 -1.542220 -0.225614 16 8 0 -0.896905 0.016373 -1.706122 17 8 0 -0.944731 -2.161829 -2.237159 18 8 0 -0.071832 -2.009675 2.125900 19 8 0 -1.757005 1.743500 1.361736 20 8 0 1.644107 2.820436 -0.967676 21 8 0 1.645447 -1.382990 -1.523246 22 8 0 -4.274514 1.040232 0.712860 23 1 0 -3.496925 0.157379 -1.004370 24 1 0 -3.307380 1.909436 -0.834429 25 1 0 -0.255956 0.036420 2.337475 26 1 0 -2.462765 -0.925990 1.564594 27 1 0 -0.912022 1.976240 -1.197142 28 1 0 0.540250 1.626220 0.850678 29 1 0 1.685593 0.971427 -1.862806 30 1 0 0.611274 -2.519700 -0.146516 31 1 0 5.127677 0.448835 0.955694 32 1 0 -0.520725 -2.079607 2.968389 33 1 0 -2.622187 1.830887 1.776092 34 1 0 1.916152 3.103624 -1.840684 35 1 0 1.488666 -1.995924 -2.243706 36 1 0 -4.610950 0.165487 0.905914 37 1 0 -1.749954 -1.933417 -2.709996 38 1 0 2.220863 -1.302610 1.809976 39 1 0 3.802833 1.527691 -0.572537 40 1 0 4.470268 -0.816268 1.910112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.569509 0.000000 3 C 6.548874 3.493189 0.000000 4 C 2.435838 2.461168 4.386883 0.000000 5 C 3.656328 2.868215 3.901589 1.535242 0.000000 6 C 4.869893 2.355304 2.550622 2.482310 1.536173 7 C 5.091542 2.826633 1.531019 2.970405 2.530450 8 C 4.255170 2.364446 2.531119 2.482171 2.907043 9 C 2.780529 2.876257 3.868831 1.531614 2.471143 10 C 2.486346 3.704554 5.059374 2.542797 3.848155 11 C 3.274431 1.533266 4.630337 1.537198 2.477917 12 N 1.327941 4.536761 6.267831 2.788966 4.162102 13 N 1.329242 3.764389 5.765623 1.447081 2.442555 14 N 1.330083 5.771924 7.845378 3.642897 4.705780 15 O 5.240970 1.405729 2.936648 2.844191 2.437919 16 O 4.691904 1.405973 2.929710 2.829329 3.412830 17 O 5.518457 1.360632 4.357291 3.663952 4.114591 18 O 4.105470 3.479260 5.003758 2.377142 1.409108 19 O 5.191785 4.094616 2.390827 3.469981 2.877847 20 O 3.500054 4.776530 5.313204 3.718136 4.788721 21 O 3.067969 2.442539 5.596293 2.400922 3.718483 22 O 7.461969 4.622317 1.416096 5.276536 4.425768 23 H 6.843094 3.090487 1.088264 4.581533 4.191465 24 H 6.854597 4.098688 1.090504 4.919175 4.664250 25 H 3.764199 3.818728 4.122450 2.149985 1.090564 26 H 5.757345 3.264214 2.776540 3.432823 2.157861 27 H 4.833655 3.270744 2.735429 3.436529 3.922139 28 H 2.998340 3.803788 4.051951 2.138788 2.613929 29 H 3.059661 3.406790 5.213037 2.933027 4.324898 30 H 3.749037 2.132941 5.227610 2.158572 2.642276 31 H 2.039131 6.521868 8.523501 4.469037 5.602509 32 H 4.832379 4.254842 5.250577 3.200934 1.948902 33 H 6.097048 4.695889 2.347183 4.293715 3.459538 34 H 4.097793 5.192487 5.835296 4.436186 5.600043 35 H 3.980697 2.587838 5.943583 3.236156 4.402547 36 H 7.744936 4.614922 1.958223 5.438831 4.441588 37 H 6.298574 1.904709 4.067431 4.354169 4.671339 38 H 2.025722 4.250129 6.317241 2.105198 2.607361 39 H 2.008086 5.413056 7.118257 3.789863 5.163867 40 H 2.037011 6.118739 8.259351 3.960811 4.796124 6 7 8 9 10 6 C 0.000000 7 C 1.543069 0.000000 8 C 2.444417 1.534726 0.000000 9 C 2.884511 2.501100 1.526755 0.000000 10 C 4.338925 3.869525 2.545374 1.518757 0.000000 11 C 2.854310 3.540778 2.901825 2.540506 3.165776 12 N 5.075745 4.922130 3.796781 2.422271 1.464986 13 N 3.770126 4.288862 3.757979 2.427301 2.858642 14 N 6.044714 6.366021 5.583299 4.097064 3.685980 15 O 1.423880 2.406782 2.775319 3.412674 4.613728 16 O 2.768634 2.403490 1.425366 2.432911 3.085290 17 O 3.537851 4.032652 3.536119 4.118367 4.673188 18 O 2.457896 3.798182 4.201180 3.702294 4.903753 19 O 2.430499 1.407376 2.388559 2.812821 4.144263 20 O 5.132287 4.287586 3.039846 2.362566 1.395017 21 O 4.161323 4.558332 3.516985 2.983989 2.887569 22 O 3.095754 2.414112 3.760553 4.898263 6.210792 23 H 2.730390 2.175956 2.858274 4.262441 5.368393 24 H 3.469848 2.140176 2.675572 4.079876 5.047151 25 H 2.150096 2.702429 3.233798 2.645797 4.020450 26 H 1.089328 2.187817 3.420218 3.895832 5.383271 27 H 3.416794 2.173301 1.088018 2.161854 2.703997 28 H 3.166488 2.632643 2.129034 1.090786 2.098962 29 H 4.620329 4.211212 2.735202 2.167651 1.088317 30 H 3.132937 4.187130 3.843943 3.472406 4.166237 31 H 6.890108 7.066761 6.169111 4.684417 3.994261 32 H 2.797585 4.136494 4.806602 4.382097 5.666464 33 H 2.792659 1.916714 3.184694 3.759977 5.101302 34 H 5.850477 4.964815 3.601859 3.134336 1.941515 35 H 4.643143 5.092031 4.081427 3.812396 3.696006 36 H 3.042376 2.838052 4.231794 5.318524 6.694553 37 H 3.808309 4.089454 3.699108 4.584193 5.166710 38 H 4.063988 4.856211 4.552736 3.330001 3.865204 39 H 6.064322 5.823912 4.621282 3.332806 2.110303 40 H 6.236436 6.760103 6.149609 4.689821 4.515929 11 12 13 14 15 11 C 0.000000 12 N 3.523986 0.000000 13 N 2.460906 2.307019 0.000000 14 N 4.368138 2.300289 2.298764 0.000000 15 O 2.390120 5.400068 4.184435 6.414392 0.000000 16 O 2.426120 4.277368 4.159059 5.990144 2.313207 17 O 2.354130 5.460771 4.804590 6.627597 2.254021 18 O 2.842605 4.929403 2.776641 4.885963 2.927181 19 O 4.481199 5.042824 4.488627 6.373384 3.649065 20 O 4.479767 2.327295 4.011660 4.537911 5.577767 21 O 1.400162 3.070906 2.814512 4.035936 3.639556 22 O 5.668397 7.314787 6.572350 8.702698 3.730541 23 H 4.457198 6.584669 6.020741 8.143918 2.557865 24 H 5.214251 6.372028 6.251570 8.166759 3.834879 25 H 3.428014 4.255931 2.699583 4.733146 3.361140 26 H 3.800717 6.065534 4.581188 6.857296 2.022602 27 H 3.863497 4.112272 4.570139 6.139805 3.745349 28 H 3.463115 2.726701 2.697737 4.192400 4.055630 29 H 2.998799 2.084763 3.393049 4.197599 4.561833 30 H 1.091711 4.294874 2.760559 4.634951 2.557924 31 H 5.164854 2.529741 3.213844 1.003080 7.258006 32 H 3.775460 5.688093 3.526100 5.528540 3.464751 33 H 5.224422 5.999309 5.321119 7.249017 4.017873 34 H 4.966451 2.808764 4.728645 5.049683 6.135287 35 H 1.931157 3.953310 3.715849 4.851311 3.843856 36 H 5.688040 7.726945 6.738984 8.957355 3.517787 37 H 3.199480 6.122755 5.598791 7.461575 2.514993 38 H 2.898375 3.214335 1.007338 2.500519 4.469707 39 H 4.414801 1.005928 3.203046 2.478840 6.355465 40 H 4.652328 3.214816 2.521268 1.003054 6.617773 16 17 18 19 20 16 O 0.000000 17 O 2.242509 0.000000 18 O 4.412484 4.452122 0.000000 19 O 3.624154 5.372469 4.184505 0.000000 20 O 3.855492 5.756442 5.987038 4.260694 0.000000 21 O 2.907785 2.797371 4.081427 5.447452 4.239982 22 O 4.278785 5.481173 5.381557 2.693228 6.404951 23 H 2.696746 3.662265 5.121131 3.337897 5.789942 24 H 3.186522 4.911716 5.881476 2.693388 5.036358 25 H 4.094129 5.121912 2.065229 2.473730 4.720699 26 H 3.746671 4.276102 2.684399 2.768651 6.108559 27 H 2.024936 4.266885 5.257000 2.704815 2.701688 28 H 3.345781 5.107761 3.901354 2.356336 2.439480 29 H 2.757893 4.108045 5.280652 4.779670 2.054705 30 H 3.337460 2.630591 2.427063 5.104747 5.500736 31 H 6.600597 7.340573 5.869288 7.017113 4.632397 32 H 5.136701 5.223435 0.957175 4.327340 6.647520 33 H 4.288924 5.904390 4.623483 0.963259 5.168049 34 H 4.178818 6.005567 6.769911 5.059399 0.957261 35 H 3.166904 2.439054 4.639914 6.125102 4.984951 36 H 4.543027 5.360641 5.179121 3.292856 7.048747 37 H 2.353112 0.961318 5.119355 5.486234 6.095445 38 H 4.880896 5.209467 2.419959 5.030223 5.004748 39 H 5.065239 6.238821 5.899793 5.890653 2.547042 40 H 6.525104 6.952165 4.701218 6.755150 5.430880 21 22 23 24 25 21 O 0.000000 22 O 6.776290 0.000000 23 H 5.393140 2.081575 0.000000 24 H 5.987072 2.021131 1.770455 0.000000 25 H 4.531580 4.449250 4.656870 4.783342 0.000000 26 H 5.159555 2.806049 2.973677 3.808980 2.528554 27 H 4.234550 3.978765 3.166566 2.423585 4.084953 28 H 3.989025 4.852250 4.679475 4.209995 2.317751 29 H 2.379115 6.493202 5.315833 5.183358 4.720827 30 H 2.063252 6.105945 4.977948 5.953681 3.668248 31 H 4.650446 9.423901 8.849325 8.745747 5.573410 32 H 5.035113 5.376964 5.444694 6.175706 2.223898 33 H 6.279119 2.117966 3.361066 2.700089 3.022303 34 H 4.505969 7.007319 6.219420 5.451965 5.619858 35 H 0.958818 7.153584 5.570348 6.343496 5.306726 36 H 6.887750 0.956890 2.211404 2.787373 4.586066 37 H 3.638694 5.189598 3.214419 4.550916 5.620431 38 H 3.383479 6.991602 6.537983 6.918930 2.864592 39 H 3.745694 8.193498 7.439805 7.125269 5.212085 40 H 4.482045 9.019491 8.539224 8.686413 4.821504 26 27 28 29 30 26 H 0.000000 27 H 4.295920 0.000000 28 H 4.005190 2.534794 0.000000 29 H 5.705798 2.863627 3.017211 0.000000 30 H 3.862321 4.861864 4.264750 4.035812 0.000000 31 H 7.737940 6.591330 4.737272 4.479396 5.515883 32 H 2.659510 5.827063 4.398127 6.125120 3.343313 33 H 2.769570 3.433062 3.301407 5.704140 5.751460 34 H 6.856284 3.111866 3.364411 2.144741 6.016202 35 H 5.591217 4.757802 4.857430 2.998172 2.332887 36 H 2.497975 4.624256 5.354592 6.925446 5.965690 37 H 4.449171 4.275075 5.531225 4.578082 3.534198 38 H 4.705149 5.441377 3.510378 4.352825 2.810684 39 H 7.060142 4.777153 3.560856 2.541049 5.171936 40 H 6.942504 6.813382 4.746913 5.018483 4.692892 31 32 33 34 35 31 H 0.000000 32 H 6.507565 0.000000 33 H 7.914765 4.596703 0.000000 34 H 5.018120 7.478733 5.941166 0.000000 35 H 5.427284 5.586644 6.906690 5.133280 0.000000 36 H 9.742875 5.101391 2.736045 7.666780 7.197021 37 H 8.149492 5.811749 5.920790 6.290296 3.272612 38 H 3.499560 3.076028 5.768456 5.730189 4.177216 39 H 2.292298 6.651610 6.847545 2.766103 4.534759 40 H 1.715689 5.256042 7.571546 5.996460 5.247451 36 37 38 39 40 36 H 0.000000 37 H 5.066113 0.000000 38 H 7.046014 6.049418 0.000000 39 H 8.650617 6.883418 4.023631 0.000000 40 H 9.189166 7.828447 2.303557 3.478960 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114159 0.172591 -0.638039 2 6 0 0.823826 -1.321691 1.133913 3 6 0 3.321209 0.966683 0.280220 4 6 0 -0.757082 -0.432144 -0.529452 5 6 0 0.313895 -0.650295 -1.607593 6 6 0 1.688935 -0.577682 -0.926548 7 6 0 1.925964 0.827451 -0.334534 8 6 0 0.829695 1.007014 0.724397 9 6 0 -0.540943 0.967818 0.052982 10 6 0 -1.671937 1.410756 0.964728 11 6 0 -0.572314 -1.526513 0.534124 12 7 0 -2.945600 1.070154 0.326013 13 7 0 -2.075305 -0.500460 -1.122466 14 7 0 -4.328903 -0.047143 -1.133250 15 8 0 1.782982 -1.530209 0.127625 16 8 0 0.955441 -0.036068 1.687639 17 8 0 1.011801 -2.234795 2.124986 18 8 0 0.062343 -1.898249 -2.211678 19 8 0 1.762075 1.819817 -1.318941 20 8 0 -1.597139 2.795801 1.113475 21 8 0 -1.590248 -1.427389 1.490386 22 8 0 4.290350 1.090642 -0.744830 23 1 0 3.542765 0.135529 0.946864 24 1 0 3.350903 1.893141 0.854670 25 1 0 0.243467 0.155043 -2.339576 26 1 0 2.463178 -0.838413 -1.647105 27 1 0 0.962321 1.943610 1.261968 28 1 0 -0.525878 1.680119 -0.772981 29 1 0 -1.623551 0.910511 1.930051 30 1 0 -0.580870 -2.504355 0.048753 31 1 0 -5.114874 0.506502 -0.847075 32 1 0 0.496321 -1.932252 -3.064139 33 1 0 2.619866 1.925009 -1.744378 34 1 0 -1.853682 3.041644 2.002348 35 1 0 -1.421042 -2.070238 2.181361 36 1 0 4.623017 0.224990 -0.980662 37 1 0 1.825302 -2.026317 2.592838 38 1 0 -2.224180 -1.206073 -1.825798 39 1 0 -3.762957 1.520141 0.701953 40 1 0 -4.474819 -0.716778 -1.865654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4739857 0.2594009 0.2427198 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2279.1006814990 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2279.0609298604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55315 LenP2D= 114192. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.29D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000597 0.000055 0.000077 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17875443. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2440. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2440 2192. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2440. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2426 2160. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -1196.07509943 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55315 LenP2D= 114192. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371287 0.000078360 -0.000118193 2 6 -0.000046786 -0.000021150 -0.000048402 3 6 -0.000036528 -0.000038516 0.000013944 4 6 -0.000262889 0.000088098 -0.000087200 5 6 0.000035469 -0.000051855 0.000044273 6 6 -0.000060338 -0.000008863 -0.000026315 7 6 0.000026684 0.000036264 0.000028486 8 6 -0.000077720 -0.000044982 -0.000074856 9 6 0.000152525 -0.000124409 0.000074332 10 6 -0.000310662 0.000237966 -0.000161953 11 6 0.000070967 -0.000024617 -0.000037438 12 7 0.000163918 0.000016135 0.000082678 13 7 0.000164348 -0.000020550 0.000094723 14 7 0.000400239 -0.000049420 0.000190373 15 8 0.000029751 0.000003480 0.000020353 16 8 0.000047979 0.000025913 0.000038541 17 8 0.000018479 0.000025185 0.000021405 18 8 0.000049000 0.000075600 0.000000532 19 8 -0.000005455 -0.000022661 -0.000002723 20 8 0.000161358 -0.000227799 0.000050537 21 8 -0.000001402 0.000054043 0.000043901 22 8 0.000022366 0.000016206 -0.000004699 23 1 0.000006826 0.000002343 -0.000007391 24 1 -0.000003051 -0.000002792 0.000000280 25 1 0.000008804 0.000006703 0.000000379 26 1 0.000000681 -0.000000166 -0.000001097 27 1 0.000001810 0.000001527 0.000005771 28 1 -0.000017943 0.000021919 0.000005458 29 1 0.000064449 -0.000008698 -0.000006583 30 1 -0.000003765 0.000001663 0.000014102 31 1 -0.000063619 0.000008888 -0.000038030 32 1 -0.000045334 -0.000025363 -0.000027777 33 1 0.000003911 0.000000733 0.000001682 34 1 -0.000066613 -0.000015084 0.000000140 35 1 0.000002321 0.000007662 -0.000009305 36 1 -0.000003570 0.000009170 -0.000015114 37 1 0.000006935 0.000000736 0.000015228 38 1 0.000001388 -0.000023827 -0.000040641 39 1 0.000008740 -0.000012250 -0.000017890 40 1 -0.000071986 0.000004406 -0.000021511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400239 RMS 0.000086972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296066 RMS 0.000032230 Search for a local minimum. Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.73D-06 DEPred=-2.44D-06 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.5003D+00 1.0608D-01 Trust test= 1.93D+00 RLast= 3.54D-02 DXMaxT set to 8.92D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.00386 0.00399 0.00975 0.01203 Eigenvalues --- 0.01303 0.01455 0.01476 0.01531 0.01539 Eigenvalues --- 0.01586 0.01663 0.01742 0.02156 0.02292 Eigenvalues --- 0.02526 0.03014 0.03140 0.03212 0.03229 Eigenvalues --- 0.03716 0.04156 0.04374 0.04517 0.04785 Eigenvalues --- 0.04950 0.05045 0.05164 0.05199 0.05427 Eigenvalues --- 0.05607 0.05781 0.05941 0.05987 0.06170 Eigenvalues --- 0.06288 0.06497 0.06531 0.06645 0.06927 Eigenvalues --- 0.07107 0.07619 0.08007 0.08170 0.08713 Eigenvalues --- 0.09044 0.09953 0.10481 0.11142 0.11368 Eigenvalues --- 0.11394 0.11968 0.13383 0.13793 0.14310 Eigenvalues --- 0.15054 0.15464 0.15963 0.15993 0.16000 Eigenvalues --- 0.16004 0.16014 0.16018 0.16030 0.16313 Eigenvalues --- 0.16761 0.17303 0.18333 0.22088 0.23106 Eigenvalues --- 0.23562 0.25113 0.26085 0.26472 0.27028 Eigenvalues --- 0.27201 0.27549 0.28082 0.29420 0.29466 Eigenvalues --- 0.29652 0.34551 0.34743 0.34758 0.34779 Eigenvalues --- 0.34793 0.34810 0.35016 0.35037 0.35541 Eigenvalues --- 0.36544 0.38908 0.39149 0.40299 0.41411 Eigenvalues --- 0.42755 0.43639 0.44179 0.45165 0.45662 Eigenvalues --- 0.46572 0.47145 0.47710 0.48019 0.51074 Eigenvalues --- 0.51827 0.53811 0.54930 0.55429 0.55855 Eigenvalues --- 0.56186 0.56262 0.56589 0.68457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.59352132D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53910 0.30308 -1.20313 0.36324 -0.01671 RFO-DIIS coefs: 0.00853 0.03842 -0.03252 Iteration 1 RMS(Cart)= 0.00149875 RMS(Int)= 0.00002967 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00002871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50945 -0.00002 -0.00020 0.00008 -0.00011 2.50934 R2 2.51190 -0.00004 -0.00065 0.00038 -0.00027 2.51163 R3 2.51349 0.00030 0.00060 -0.00010 0.00050 2.51399 R4 2.89745 0.00000 0.00002 0.00000 0.00002 2.89747 R5 2.65644 0.00001 -0.00002 0.00002 -0.00001 2.65644 R6 2.65690 -0.00002 -0.00012 0.00004 -0.00008 2.65682 R7 2.57122 -0.00005 0.00002 -0.00007 -0.00005 2.57117 R8 2.89321 0.00001 -0.00011 0.00006 -0.00005 2.89315 R9 2.67603 -0.00002 -0.00001 -0.00002 -0.00003 2.67600 R10 2.05652 -0.00000 -0.00001 0.00001 0.00000 2.05652 R11 2.06075 -0.00000 -0.00000 0.00001 0.00001 2.06076 R12 2.90119 -0.00002 -0.00009 -0.00004 -0.00014 2.90105 R13 2.89433 -0.00009 0.00029 -0.00032 -0.00004 2.89429 R14 2.90488 -0.00005 -0.00015 0.00011 -0.00004 2.90484 R15 2.73459 0.00013 0.00029 0.00009 0.00038 2.73497 R16 2.90295 0.00003 -0.00008 0.00013 0.00006 2.90301 R17 2.66283 -0.00006 -0.00005 -0.00008 -0.00012 2.66270 R18 2.06087 0.00001 0.00006 -0.00000 0.00006 2.06092 R19 2.91598 -0.00000 0.00010 -0.00006 0.00005 2.91603 R20 2.69074 0.00000 0.00006 -0.00005 0.00001 2.69075 R21 2.05853 -0.00000 0.00001 0.00001 0.00002 2.05855 R22 2.90021 0.00001 -0.00001 0.00001 0.00000 2.90021 R23 2.65956 -0.00001 0.00003 -0.00005 -0.00001 2.65954 R24 2.88515 0.00004 -0.00023 0.00021 -0.00002 2.88513 R25 2.69355 -0.00006 0.00021 -0.00019 0.00002 2.69357 R26 2.05606 -0.00000 0.00002 -0.00001 0.00001 2.05606 R27 2.87004 0.00001 0.00005 0.00005 0.00010 2.87013 R28 2.06129 0.00002 -0.00006 0.00006 -0.00000 2.06128 R29 2.76842 0.00013 -0.00045 0.00034 -0.00011 2.76831 R30 2.63620 -0.00025 0.00039 -0.00040 -0.00001 2.63619 R31 2.05662 0.00001 0.00001 -0.00005 -0.00004 2.05658 R32 2.64592 -0.00002 0.00004 -0.00004 0.00000 2.64593 R33 2.06304 0.00000 -0.00004 0.00002 -0.00002 2.06301 R34 1.90093 0.00001 -0.00008 0.00008 -0.00001 1.90092 R35 1.90359 -0.00001 0.00002 -0.00002 -0.00000 1.90359 R36 1.89555 -0.00004 0.00001 -0.00005 -0.00004 1.89551 R37 1.89550 -0.00003 0.00001 -0.00004 -0.00002 1.89547 R38 1.81663 -0.00001 0.00000 -0.00001 -0.00001 1.81662 R39 1.80880 -0.00000 0.00006 -0.00001 0.00005 1.80885 R40 1.82029 -0.00000 -0.00003 0.00002 -0.00002 1.82028 R41 1.80896 -0.00002 -0.00003 -0.00004 -0.00006 1.80890 R42 1.81190 0.00000 0.00000 0.00002 0.00002 1.81192 R43 1.80826 -0.00001 -0.00001 -0.00000 -0.00002 1.80824 A1 2.10321 0.00004 0.00059 -0.00015 0.00043 2.10363 A2 2.09195 -0.00002 -0.00056 0.00020 -0.00038 2.09157 A3 2.08798 -0.00002 0.00000 -0.00005 -0.00006 2.08792 A4 1.89806 -0.00000 0.00002 -0.00003 -0.00001 1.89805 A5 1.94062 -0.00001 -0.00005 -0.00000 -0.00006 1.94056 A6 1.89767 -0.00000 -0.00005 -0.00000 -0.00005 1.89762 A7 1.93231 0.00000 0.00002 0.00001 0.00004 1.93235 A8 1.90457 0.00001 0.00001 0.00003 0.00003 1.90460 A9 1.89003 0.00000 0.00005 0.00000 0.00005 1.89009 A10 1.91877 0.00000 -0.00002 -0.00003 -0.00006 1.91871 A11 1.94126 0.00000 0.00019 -0.00011 0.00009 1.94134 A12 1.88977 -0.00001 -0.00024 0.00012 -0.00013 1.88964 A13 1.95082 0.00001 0.00006 -0.00001 0.00006 1.95088 A14 1.86325 -0.00001 -0.00003 0.00006 0.00003 1.86328 A15 1.89718 -0.00000 0.00002 -0.00002 -0.00000 1.89718 A16 1.87391 0.00002 -0.00009 0.00026 0.00017 1.87408 A17 1.87641 0.00002 0.00017 0.00000 0.00017 1.87658 A18 1.91876 -0.00001 0.00016 -0.00008 0.00008 1.91884 A19 1.95051 -0.00001 0.00010 -0.00009 0.00000 1.95052 A20 1.90450 0.00000 0.00008 -0.00016 -0.00009 1.90441 A21 1.93845 -0.00002 -0.00040 0.00008 -0.00032 1.93813 A22 1.88217 -0.00000 -0.00008 -0.00004 -0.00012 1.88205 A23 1.87798 -0.00001 -0.00040 0.00001 -0.00039 1.87758 A24 1.89798 0.00001 0.00006 0.00000 0.00006 1.89803 A25 1.97329 -0.00000 0.00045 -0.00010 0.00036 1.97365 A26 1.89702 0.00000 -0.00002 0.00007 0.00005 1.89707 A27 1.93343 0.00000 -0.00002 0.00005 0.00003 1.93346 A28 1.92904 -0.00001 -0.00001 -0.00006 -0.00007 1.92897 A29 1.93449 -0.00001 0.00011 -0.00008 0.00003 1.93452 A30 1.90883 -0.00000 0.00013 0.00004 0.00016 1.90899 A31 1.89123 0.00001 -0.00008 0.00007 -0.00002 1.89121 A32 1.94180 0.00001 -0.00010 0.00003 -0.00008 1.94173 A33 1.85736 0.00001 -0.00004 0.00001 -0.00003 1.85733 A34 1.95719 0.00001 0.00009 -0.00010 -0.00001 1.95718 A35 1.94257 -0.00000 0.00010 -0.00004 0.00006 1.94264 A36 1.89954 -0.00000 -0.00009 0.00004 -0.00005 1.89949 A37 1.83541 -0.00001 -0.00002 0.00002 -0.00001 1.83540 A38 1.93461 -0.00000 0.00017 -0.00003 0.00014 1.93475 A39 1.89329 0.00001 -0.00026 0.00012 -0.00013 1.89316 A40 1.91223 -0.00001 -0.00001 0.00006 0.00005 1.91228 A41 1.89404 0.00002 0.00003 0.00005 0.00008 1.89412 A42 1.93323 -0.00000 -0.00008 0.00001 -0.00006 1.93317 A43 1.93649 -0.00002 -0.00001 -0.00006 -0.00006 1.93643 A44 1.92710 0.00000 0.00017 -0.00013 0.00004 1.92714 A45 1.86012 -0.00000 -0.00012 0.00006 -0.00006 1.86006 A46 1.89377 0.00001 -0.00009 -0.00006 -0.00015 1.89362 A47 1.97118 0.00001 -0.00014 0.00020 0.00005 1.97124 A48 1.88692 -0.00000 -0.00015 0.00023 0.00008 1.88700 A49 1.97909 -0.00003 0.00015 -0.00019 -0.00004 1.97905 A50 1.87951 -0.00001 0.00014 -0.00013 0.00001 1.87952 A51 1.84877 0.00002 0.00010 -0.00005 0.00006 1.84884 A52 1.89430 -0.00001 -0.00005 -0.00017 -0.00021 1.89409 A53 1.88982 0.00005 0.00063 0.00021 0.00085 1.89067 A54 1.94477 0.00001 -0.00009 0.00025 0.00014 1.94491 A55 1.90068 -0.00006 -0.00069 -0.00018 -0.00087 1.89981 A56 1.89494 -0.00000 0.00035 -0.00023 0.00012 1.89507 A57 1.93843 0.00001 -0.00017 0.00011 -0.00006 1.93837 A58 1.85981 0.00001 -0.00005 -0.00005 -0.00010 1.85971 A59 1.96640 0.00002 -0.00001 0.00010 0.00009 1.96649 A60 1.87623 -0.00001 0.00003 -0.00001 0.00002 1.87625 A61 1.91214 -0.00004 -0.00011 0.00000 -0.00011 1.91203 A62 1.90616 0.00000 0.00007 -0.00003 0.00005 1.90621 A63 1.94052 0.00002 0.00007 -0.00002 0.00005 1.94057 A64 2.19446 -0.00004 -0.00013 0.00004 -0.00027 2.19419 A65 2.06069 0.00002 0.00054 -0.00015 0.00019 2.06088 A66 2.02582 0.00002 -0.00008 0.00014 -0.00015 2.02567 A67 2.13968 -0.00002 -0.00012 0.00006 -0.00024 2.13945 A68 2.08705 0.00001 0.00071 -0.00040 0.00014 2.08720 A69 2.04185 0.00000 -0.00032 0.00024 -0.00026 2.04159 A70 2.11555 -0.00004 0.00051 -0.00045 0.00005 2.11560 A71 2.11181 -0.00005 0.00077 -0.00067 0.00010 2.11190 A72 2.05195 0.00009 -0.00114 0.00110 -0.00005 2.05190 A73 1.96674 -0.00001 0.00002 0.00004 0.00006 1.96680 A74 1.97659 0.00001 0.00002 -0.00002 0.00000 1.97659 A75 1.90272 -0.00002 0.00019 -0.00020 -0.00001 1.90271 A76 1.90956 0.00001 0.00015 0.00005 0.00020 1.90977 A77 1.85691 0.00001 0.00013 -0.00005 0.00008 1.85700 A78 1.91731 -0.00001 -0.00023 0.00011 -0.00013 1.91718 A79 1.89275 0.00001 -0.00008 0.00012 0.00004 1.89279 A80 1.91467 -0.00000 0.00000 -0.00001 -0.00001 1.91466 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-0.00002 0.00029 0.00028 0.95135 D56 -1.25862 0.00005 -0.00004 0.00043 0.00041 -1.25821 D57 2.98482 0.00002 0.00002 0.00023 0.00025 2.98506 D58 3.10176 -0.00000 -0.00040 0.00022 -0.00018 3.10158 D59 0.89207 0.00002 -0.00042 0.00036 -0.00005 0.89202 D60 -1.14769 -0.00001 -0.00037 0.00016 -0.00021 -1.14790 D61 1.08444 0.00000 0.00004 0.00005 0.00009 1.08453 D62 -3.06665 0.00001 -0.00007 0.00014 0.00008 -3.06657 D63 -0.93734 0.00001 -0.00001 0.00010 0.00010 -0.93725 D64 -0.96763 -0.00002 -0.00001 -0.00021 -0.00022 -0.96785 D65 1.16447 -0.00002 -0.00012 -0.00012 -0.00024 1.16423 D66 -2.98942 -0.00002 -0.00006 -0.00016 -0.00022 -2.98963 D67 -3.09895 -0.00001 0.00011 0.00000 0.00011 -3.09884 D68 -0.96685 -0.00000 -0.00000 0.00009 0.00009 -0.96676 D69 1.16245 0.00000 0.00006 0.00006 0.00011 1.16257 D70 -2.62688 -0.00001 -0.00009 -0.00028 -0.00035 -2.62723 D71 0.69850 0.00000 0.00144 0.00039 0.00185 0.70035 D72 -0.57606 0.00001 -0.00006 -0.00011 -0.00015 -0.57621 D73 2.74932 0.00002 0.00147 0.00056 0.00206 2.75138 D74 1.58179 -0.00002 -0.00015 -0.00028 -0.00041 1.58138 D75 -1.37601 -0.00000 0.00139 0.00039 0.00179 -1.37422 D76 -1.10664 -0.00000 -0.00012 0.00008 -0.00004 -1.10668 D77 0.99050 -0.00000 -0.00016 0.00007 -0.00009 0.99041 D78 3.03297 -0.00000 -0.00007 0.00006 -0.00002 3.03296 D79 3.10252 0.00001 0.00016 0.00015 0.00031 3.10283 D80 -1.08352 0.00001 0.00012 0.00014 0.00026 -1.08326 D81 0.95895 0.00001 0.00020 0.00013 0.00033 0.95929 D82 0.94811 0.00000 -0.00011 0.00010 -0.00001 0.94810 D83 3.04525 0.00000 -0.00015 0.00009 -0.00006 3.04519 D84 -1.19546 0.00000 -0.00006 0.00008 0.00001 -1.19544 D85 2.79739 0.00004 0.00920 0.00046 0.00966 2.80705 D86 -1.40935 0.00003 0.00910 0.00036 0.00947 -1.39988 D87 0.72484 0.00003 0.00938 0.00043 0.00981 0.73465 D88 -3.08156 0.00000 0.00017 -0.00004 0.00013 -3.08143 D89 1.08799 0.00001 0.00000 0.00006 0.00006 1.08805 D90 -0.95466 0.00001 0.00023 -0.00008 0.00015 -0.95451 D91 1.07874 0.00001 0.00009 0.00005 0.00014 1.07889 D92 -1.03490 0.00002 -0.00007 0.00015 0.00008 -1.03482 D93 -3.07754 0.00002 0.00016 0.00001 0.00017 -3.07738 D94 -0.95732 0.00000 0.00025 -0.00001 0.00024 -0.95709 D95 -3.07096 0.00001 0.00009 0.00008 0.00017 -3.07079 D96 1.16957 0.00000 0.00032 -0.00006 0.00026 1.16984 D97 -1.05730 -0.00000 0.00013 -0.00009 0.00004 -1.05727 D98 1.06223 -0.00001 0.00013 -0.00017 -0.00004 1.06219 D99 -3.13114 0.00000 -0.00006 -0.00009 -0.00016 -3.13129 D100 3.06622 -0.00000 -0.00020 0.00012 -0.00008 3.06614 D101 -1.10017 -0.00001 -0.00019 0.00011 -0.00008 -1.10025 D102 0.93607 -0.00000 -0.00036 0.00022 -0.00013 0.93593 D103 -1.09378 -0.00000 -0.00004 -0.00002 -0.00006 -1.09384 D104 1.02302 -0.00001 -0.00003 -0.00002 -0.00006 1.02296 D105 3.05925 0.00000 -0.00020 0.00009 -0.00011 3.05914 D106 0.97683 -0.00000 0.00002 0.00001 0.00003 0.97686 D107 3.09363 -0.00001 0.00003 0.00001 0.00004 3.09366 D108 -1.15332 -0.00000 -0.00014 0.00012 -0.00002 -1.15334 D109 0.62704 0.00000 0.00280 -0.00106 0.00173 0.62878 D110 -1.53326 -0.00000 0.00263 -0.00094 0.00169 -1.53157 D111 2.74315 0.00000 0.00271 -0.00102 0.00170 2.74484 D112 1.13797 -0.00000 0.00012 -0.00020 -0.00008 1.13788 D113 -2.94010 -0.00000 -0.00003 -0.00012 -0.00016 -2.94027 D114 -0.90053 -0.00000 0.00027 -0.00037 -0.00011 -0.90064 D115 -0.95301 -0.00002 0.00009 -0.00027 -0.00018 -0.95319 D116 1.25210 -0.00002 -0.00006 -0.00018 -0.00026 1.25185 D117 -2.99151 -0.00001 0.00024 -0.00044 -0.00020 -2.99171 D118 -3.01140 -0.00001 0.00013 -0.00023 -0.00010 -3.01150 D119 -0.80628 -0.00000 -0.00002 -0.00014 -0.00017 -0.80646 D120 1.23328 -0.00000 0.00028 -0.00040 -0.00012 1.23317 D121 -1.04502 0.00000 0.00012 -0.00004 0.00008 -1.04494 D122 1.05679 -0.00000 0.00012 0.00004 0.00016 1.05694 D123 -3.12773 -0.00001 0.00026 -0.00011 0.00014 -3.12759 D124 -0.77318 -0.00003 -0.00076 -0.00014 -0.00090 -0.77408 D125 -2.83390 0.00002 -0.00026 0.00005 -0.00021 -2.83412 D126 1.31252 -0.00002 -0.00042 -0.00038 -0.00080 1.31172 D127 -2.93669 -0.00002 -0.00064 -0.00007 -0.00071 -2.93740 D128 1.28577 0.00003 -0.00014 0.00012 -0.00002 1.28575 D129 -0.85099 -0.00002 -0.00030 -0.00031 -0.00061 -0.85160 D130 1.28899 -0.00001 -0.00095 0.00022 -0.00073 1.28826 D131 -0.77173 0.00004 -0.00046 0.00041 -0.00004 -0.77178 D132 -2.90849 -0.00001 -0.00061 -0.00002 -0.00063 -2.90913 D133 0.34581 -0.00000 0.00272 -0.00042 0.00228 0.34809 D134 -2.86894 -0.00001 -0.00144 0.00005 -0.00142 -2.87036 D135 2.39963 0.00002 0.00306 -0.00036 0.00269 2.40231 D136 -0.81512 0.00001 -0.00110 0.00010 -0.00101 -0.81614 D137 -1.77081 -0.00001 0.00265 -0.00048 0.00217 -1.76865 D138 1.29762 -0.00002 -0.00151 -0.00002 -0.00153 1.29609 D139 -2.51873 0.00001 0.01077 0.00010 0.01088 -2.50785 D140 1.70781 0.00003 0.01085 0.00029 0.01114 1.71894 D141 -0.37810 0.00007 0.01096 0.00062 0.01158 -0.36652 D142 -0.99726 -0.00000 0.00138 -0.00012 0.00127 -0.99599 D143 -3.06430 0.00000 0.00153 -0.00012 0.00140 -3.06290 D144 1.11028 0.00002 0.00147 -0.00008 0.00139 1.11167 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014415 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-1.232432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.131098 0.124889 0.697749 2 6 0 -0.774013 -1.291436 -1.204754 3 6 0 -3.287172 0.959641 -0.299330 4 6 0 0.776530 -0.473550 0.522596 5 6 0 -0.313166 -0.736761 1.571419 6 6 0 -1.675941 -0.635024 0.869693 7 6 0 -1.902988 0.794011 0.333548 8 6 0 -0.788166 1.017823 -0.697213 9 6 0 0.570379 0.949857 -0.003899 10 6 0 1.717167 1.430401 -0.876100 11 6 0 0.611349 -1.521877 -0.589442 12 7 0 2.979283 1.063477 -0.229224 13 7 0 2.084343 -0.567452 1.135321 14 7 0 4.337492 -0.116625 1.203821 15 8 0 -1.750791 -1.542028 -0.225381 16 8 0 -0.896253 0.016472 -1.705828 17 8 0 -0.943883 -2.161756 -2.236710 18 8 0 -0.071198 -2.009120 2.126356 19 8 0 -1.756908 1.743919 1.361663 20 8 0 1.645430 2.820506 -0.968390 21 8 0 1.646171 -1.382474 -1.522271 22 8 0 -4.274289 1.040260 0.712788 23 1 0 -3.496572 0.157696 -1.004563 24 1 0 -3.307000 1.909720 -0.834275 25 1 0 -0.256092 0.036888 2.337972 26 1 0 -2.462882 -0.925732 1.564581 27 1 0 -0.911714 1.976339 -1.196988 28 1 0 0.540427 1.626694 0.850972 29 1 0 1.686495 0.970896 -1.862151 30 1 0 0.611758 -2.519392 -0.145854 31 1 0 5.128329 0.447755 0.954463 32 1 0 -0.527007 -2.082571 2.964853 33 1 0 -2.621720 1.830296 1.776979 34 1 0 1.908524 3.102035 -1.844635 35 1 0 1.489101 -1.994536 -2.243422 36 1 0 -4.611356 0.165595 0.905059 37 1 0 -1.749510 -1.934017 -2.709175 38 1 0 2.221347 -1.303397 1.809371 39 1 0 3.803061 1.527804 -0.572259 40 1 0 4.471121 -0.817226 1.909082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.568959 0.000000 3 C 6.548677 3.493295 0.000000 4 C 2.435733 2.461069 4.386716 0.000000 5 C 3.656323 2.868306 3.901563 1.535170 0.000000 6 C 4.869770 2.355352 2.550615 2.482169 1.536205 7 C 5.091403 2.826667 1.530991 2.970230 2.530438 8 C 4.254865 2.364419 2.531152 2.482015 2.907040 9 C 2.780317 2.876254 3.868860 1.531595 2.471226 10 C 2.486074 3.704374 5.059416 2.542868 3.848271 11 C 3.273811 1.533277 4.630396 1.537175 2.477994 12 N 1.327883 4.537015 6.267707 2.789230 4.162138 13 N 1.329098 3.764346 5.765710 1.447281 2.442723 14 N 1.330347 5.771385 7.845592 3.643063 4.706200 15 O 5.240574 1.405725 2.936713 2.844023 2.437972 16 O 4.691321 1.405930 2.929898 2.829169 3.412872 17 O 5.517723 1.360605 4.357473 3.663828 4.114640 18 O 4.104827 3.479269 5.003996 2.376691 1.409042 19 O 5.191786 4.094626 2.390752 3.469799 2.877874 20 O 3.499940 4.776781 5.314228 3.718713 4.789664 21 O 3.066862 2.442620 5.596335 2.400813 3.718450 22 O 7.461762 4.622306 1.416080 5.276227 4.425556 23 H 6.842876 3.090694 1.088264 4.581494 4.191636 24 H 6.854329 4.098863 1.090509 4.918972 4.664147 25 H 3.764456 3.818847 4.122412 2.149987 1.090593 26 H 5.757413 3.264235 2.776373 3.432782 2.158016 27 H 4.833449 3.270685 2.735374 3.436436 3.922149 28 H 2.998411 3.803846 4.051996 2.138831 2.614113 29 H 3.058708 3.406525 5.213434 2.932828 4.324828 30 H 3.748461 2.132957 5.227704 2.158575 2.642401 31 H 2.039382 6.521092 8.523772 4.469169 5.602998 32 H 4.836773 4.251180 5.246757 3.201996 1.948998 33 H 6.096562 4.695739 2.347749 4.292934 3.458534 34 H 4.101440 5.187296 5.828643 4.435087 5.598365 35 H 3.979774 2.587444 5.943017 3.236049 4.402633 36 H 7.745336 4.615133 1.958194 5.439127 4.442152 37 H 6.298139 1.904675 4.067557 4.354100 4.671187 38 H 2.025673 4.249385 6.317574 2.105216 2.607960 39 H 2.008140 5.412741 7.118195 3.789988 5.164004 40 H 2.037295 6.118193 8.259870 3.961119 4.796864 6 7 8 9 10 6 C 0.000000 7 C 1.543095 0.000000 8 C 2.444431 1.534728 0.000000 9 C 2.884608 2.501140 1.526744 0.000000 10 C 4.339004 3.869595 2.545371 1.518809 0.000000 11 C 2.854344 3.540782 2.901781 2.540474 3.165589 12 N 5.075789 4.921980 3.796678 2.422086 1.464929 13 N 3.770260 4.288966 3.758003 2.427372 2.858679 14 N 6.044978 6.366335 5.583302 4.097208 3.685846 15 O 1.423884 2.406791 2.775268 3.412679 4.613621 16 O 2.768694 2.403568 1.425374 2.432854 3.085062 17 O 3.537875 4.032700 3.536103 4.118321 4.672905 18 O 2.458158 3.798309 4.201067 3.702046 4.903396 19 O 2.430629 1.407368 2.388440 2.812749 4.144282 20 O 5.133297 4.288705 3.040656 2.363325 1.395011 21 O 4.161322 4.558254 3.516837 2.983714 2.887013 22 O 3.095579 2.414028 3.760540 4.898226 6.210823 23 H 2.730556 2.175994 2.858277 4.262504 5.368366 24 H 3.469810 2.140062 2.675592 4.079819 5.047152 25 H 2.150181 2.702446 3.233834 2.645926 4.020682 26 H 1.089337 2.187793 3.420203 3.895977 5.383409 27 H 3.416787 2.173262 1.088022 2.161880 2.704077 28 H 3.166703 2.632749 2.129027 1.090783 2.099053 29 H 4.620381 4.211504 2.735549 2.167777 1.088293 30 H 3.133009 4.187172 3.843914 3.472399 4.166060 31 H 6.890406 7.067167 6.169110 4.684600 3.994068 32 H 2.793768 4.134225 4.805349 4.383305 5.668352 33 H 2.792037 1.916757 3.184911 3.759813 5.101439 34 H 5.846501 4.959746 3.596199 3.132222 1.941401 35 H 4.642979 5.091467 4.080566 3.811688 3.694831 36 H 3.042845 2.838449 4.232063 5.318990 6.694959 37 H 3.808030 4.089481 3.699397 4.584445 5.166945 38 H 4.064305 4.856677 4.552823 3.330285 3.865178 39 H 6.064364 5.823910 4.621153 3.332760 2.110156 40 H 6.236979 6.760744 6.149819 4.690189 4.515897 11 12 13 14 15 11 C 0.000000 12 N 3.524333 0.000000 13 N 2.460782 2.307126 0.000000 14 N 4.367455 2.300215 2.298830 0.000000 15 O 2.390115 5.400210 4.184442 6.414170 0.000000 16 O 2.426046 4.277424 4.158971 5.989645 2.313197 17 O 2.354078 5.461077 4.804430 6.626668 2.254020 18 O 2.842328 4.928999 2.776132 4.885606 2.927434 19 O 4.481169 5.042363 4.488750 6.374029 3.649136 20 O 4.479868 2.326517 4.012045 4.537889 5.578358 21 O 1.400165 3.071129 2.814081 4.034496 3.639606 22 O 5.668316 7.314522 6.572326 8.703003 3.730471 23 H 4.457388 6.584701 6.020926 8.144002 2.558112 24 H 5.214332 6.371778 6.251581 8.166894 3.834984 25 H 3.428112 4.255823 2.699858 4.734013 3.361231 26 H 3.800802 6.065628 4.581471 6.857833 2.022586 27 H 3.863464 4.112145 4.570218 6.139914 3.745261 28 H 3.463138 2.726179 2.697926 4.193013 4.055738 29 H 2.998274 2.084784 3.392585 4.196507 4.561659 30 H 1.091699 4.295238 2.760432 4.634221 2.557969 31 H 5.163933 2.529551 3.213909 1.003059 7.257655 32 H 3.774023 5.691556 3.530145 5.534395 3.459397 33 H 5.223959 5.998674 5.320521 7.249113 4.017528 34 H 4.963742 2.812792 4.730348 5.054972 6.130244 35 H 1.931193 3.953363 3.715748 4.850089 3.843716 36 H 5.688387 7.727263 6.739641 8.958280 3.518054 37 H 3.199497 6.123447 5.598756 7.460967 2.514536 38 H 2.897263 3.214410 1.007338 2.500638 4.469345 39 H 4.414508 1.005924 3.203111 2.478754 6.355271 40 H 4.651559 3.214806 2.521469 1.003041 6.617663 16 17 18 19 20 16 O 0.000000 17 O 2.242495 0.000000 18 O 4.412411 4.452103 0.000000 19 O 3.624128 5.372485 4.184695 0.000000 20 O 3.855719 5.756398 5.987449 4.261935 0.000000 21 O 2.907690 2.797514 4.080995 5.447234 4.239319 22 O 4.278899 5.481246 5.381716 2.693210 6.406146 23 H 2.696920 3.662549 5.121614 3.337898 5.790686 24 H 3.186800 4.912033 5.881586 2.693031 5.037268 25 H 4.094208 5.121992 2.065216 2.473779 4.721900 26 H 3.746685 4.276087 2.685046 2.768864 6.109702 27 H 2.024904 4.266836 5.256897 2.704639 2.702565 28 H 3.345757 5.107769 3.901260 2.356331 2.440552 29 H 2.757888 4.107638 5.279977 4.779913 2.054641 30 H 3.337397 2.630513 2.426879 5.104802 5.500869 31 H 6.599905 7.339270 5.868956 7.018002 4.632268 32 H 5.133964 5.218842 0.957202 4.327228 6.650568 33 H 4.289189 5.904347 4.622590 0.963249 5.169732 34 H 4.172138 5.999787 6.768454 5.055712 0.957227 35 H 3.165924 2.438733 4.640011 6.124481 4.983450 36 H 4.543233 5.360750 5.180153 3.293549 7.050229 37 H 2.353542 0.961313 5.119055 5.486255 6.096018 38 H 4.880380 5.208285 2.419563 5.031212 5.005419 39 H 5.064845 6.238327 5.899341 5.890672 2.546246 40 H 6.524671 6.951088 4.701115 6.756292 5.431158 21 22 23 24 25 21 O 0.000000 22 O 6.776207 0.000000 23 H 5.393324 2.081600 0.000000 24 H 5.987134 2.021142 1.770459 0.000000 25 H 4.531520 4.449032 4.657021 4.783167 0.000000 26 H 5.159611 2.805686 2.973690 3.808783 2.528773 27 H 4.234408 3.978744 3.166383 2.423509 4.085003 28 H 3.988739 4.852267 4.679565 4.209852 2.317994 29 H 2.378128 6.493540 5.316101 5.183908 4.720916 30 H 2.063278 6.105886 4.978208 5.953791 3.668395 31 H 4.648588 9.424368 8.849341 8.745953 5.574487 32 H 5.034593 5.372708 5.439980 6.172530 2.226765 33 H 6.278681 2.118406 3.361538 2.700845 3.021129 34 H 4.503728 7.001322 6.212078 5.444642 5.619154 35 H 0.958827 7.153030 5.569902 6.342830 5.306746 36 H 6.888040 0.956881 2.211213 2.787221 4.586734 37 H 3.639174 5.189477 3.214528 4.551411 5.620361 38 H 3.381852 6.992032 6.538166 6.919220 2.865919 39 H 3.744919 8.193450 7.439672 7.125130 5.212389 40 H 4.480405 9.020176 8.539551 8.686853 4.822863 26 27 28 29 30 26 H 0.000000 27 H 4.295859 0.000000 28 H 4.005494 2.534779 0.000000 29 H 5.705875 2.864270 3.017379 0.000000 30 H 3.862480 4.861836 4.264830 4.035201 0.000000 31 H 7.738553 6.591467 4.738085 4.478082 5.514895 32 H 2.654553 5.826120 4.400745 6.125620 3.341272 33 H 2.768760 3.433647 3.301230 5.704608 5.750866 34 H 6.852361 3.104896 3.363721 2.142745 6.013976 35 H 5.591189 4.756762 4.856806 2.996351 2.333452 36 H 2.498381 4.624365 5.355241 6.925958 5.966113 37 H 4.448654 4.275453 5.531466 4.578438 3.533959 38 H 4.705800 5.441594 3.511332 4.351845 2.809328 39 H 7.060309 4.777088 3.560919 2.540437 5.171656 40 H 6.943404 6.813706 4.747915 5.017342 4.691995 31 32 33 34 35 31 H 0.000000 32 H 6.513605 0.000000 33 H 7.915252 4.594496 0.000000 34 H 5.024669 7.479514 5.937720 0.000000 35 H 5.425425 5.585569 6.905926 5.129326 0.000000 36 H 9.743897 5.096951 2.736810 7.661092 7.196852 37 H 8.148604 5.806133 5.920843 6.284143 3.272490 38 H 3.499707 3.081509 5.768568 5.732143 4.176002 39 H 2.292100 6.655483 6.847498 2.772439 4.533660 40 H 1.715633 5.262798 7.572003 6.001492 5.246121 36 37 38 39 40 36 H 0.000000 37 H 5.065691 0.000000 38 H 7.047095 6.048359 0.000000 39 H 8.651040 6.883433 4.023640 0.000000 40 H 9.190506 7.827628 2.303864 3.478868 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113826 0.172093 -0.638354 2 6 0 0.823451 -1.320755 1.134958 3 6 0 3.321290 0.966735 0.279795 4 6 0 -0.756800 -0.432370 -0.529506 5 6 0 0.314228 -0.651492 -1.607296 6 6 0 1.689140 -0.578542 -0.925960 7 6 0 1.926151 0.827082 -0.335039 8 6 0 0.829669 1.007581 0.723514 9 6 0 -0.540852 0.968025 0.051909 10 6 0 -1.671969 1.411605 0.963277 11 6 0 -0.572583 -1.525892 0.535003 12 7 0 -2.945387 1.071451 0.323965 13 7 0 -2.075195 -0.501169 -1.122569 14 7 0 -4.329009 -0.048585 -1.132777 15 8 0 1.782801 -1.530186 0.129050 16 8 0 0.955006 -0.034731 1.687655 17 8 0 1.011026 -2.233099 2.126770 18 8 0 0.062033 -1.899800 -2.210227 19 8 0 1.762464 1.818793 -1.320129 20 8 0 -1.598042 2.796705 1.111903 21 8 0 -1.590831 -1.425640 1.490818 22 8 0 4.290541 1.089592 -0.745261 23 1 0 3.542688 0.136278 0.947361 24 1 0 3.350892 1.893802 0.853276 25 1 0 0.244045 0.153285 -2.339965 26 1 0 2.463653 -0.839919 -1.646007 27 1 0 0.962363 1.944570 1.260392 28 1 0 -0.525612 1.679765 -0.774532 29 1 0 -1.624203 0.911585 1.928720 30 1 0 -0.581188 -2.504139 0.050477 31 1 0 -5.115117 0.504716 -0.846383 32 1 0 0.503038 -1.938250 -3.058915 33 1 0 2.619896 1.922599 -1.746605 34 1 0 -1.845613 3.041546 2.003555 35 1 0 -1.421396 -2.067054 2.183083 36 1 0 4.623819 0.223763 -0.979545 37 1 0 1.824909 -2.024913 2.594078 38 1 0 -2.224305 -1.208550 -1.824073 39 1 0 -3.762829 1.520888 0.700368 40 1 0 -4.475279 -0.719356 -1.864052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4740228 0.2594001 0.2427186 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2279.1247724442 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2279.0850186632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55315 LenP2D= 114190. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.28D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000399 0.000050 0.000031 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17934075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 878. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2431 2007. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 878. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1963 878. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -1196.07510141 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55315 LenP2D= 114190. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057452 0.000097020 0.000040065 2 6 -0.000007090 -0.000035887 -0.000024003 3 6 -0.000030906 -0.000017894 0.000001788 4 6 -0.000127591 0.000084202 -0.000044404 5 6 0.000037409 -0.000042648 0.000033176 6 6 -0.000046432 -0.000003837 -0.000033297 7 6 0.000034704 0.000032025 0.000030200 8 6 -0.000077936 -0.000037636 -0.000088021 9 6 0.000120109 -0.000113076 0.000069598 10 6 -0.000231522 0.000242359 -0.000126130 11 6 0.000041450 -0.000014312 -0.000037120 12 7 0.000075508 -0.000039300 -0.000010482 13 7 -0.000049102 -0.000066776 0.000050403 14 7 0.000194310 -0.000047443 0.000106579 15 8 0.000019467 0.000003038 0.000021472 16 8 0.000021579 0.000047147 0.000035003 17 8 0.000006477 0.000015849 0.000012372 18 8 0.000007099 0.000041852 -0.000008171 19 8 0.000007617 -0.000040382 0.000010485 20 8 0.000072781 -0.000188418 0.000030017 21 8 -0.000012027 0.000043379 0.000026293 22 8 0.000013166 0.000006696 -0.000000673 23 1 0.000006629 -0.000000671 -0.000002991 24 1 -0.000007049 -0.000004985 -0.000004860 25 1 0.000002451 0.000004991 -0.000001073 26 1 0.000002027 -0.000000324 -0.000000022 27 1 0.000003943 0.000005605 0.000009145 28 1 -0.000013530 0.000021181 0.000004179 29 1 0.000036283 -0.000019408 -0.000002675 30 1 -0.000003657 0.000000654 0.000011094 31 1 -0.000064877 0.000027390 -0.000046455 32 1 -0.000015831 -0.000009003 -0.000015967 33 1 -0.000006702 0.000010237 -0.000011923 34 1 -0.000025948 -0.000006527 0.000008806 35 1 0.000005394 0.000003025 0.000000102 36 1 -0.000005823 0.000005303 -0.000011821 37 1 0.000004064 0.000001842 0.000004393 38 1 0.000030286 -0.000006649 -0.000023527 39 1 0.000013084 0.000004513 0.000004177 40 1 -0.000087268 -0.000003132 -0.000015732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242359 RMS 0.000055943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201749 RMS 0.000022378 Search for a local minimum. Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.98D-06 DEPred=-1.23D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 1.5003D+00 8.1817D-02 Trust test= 1.61D+00 RLast= 2.73D-02 DXMaxT set to 8.92D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00386 0.00433 0.00975 0.01203 Eigenvalues --- 0.01308 0.01455 0.01472 0.01533 0.01539 Eigenvalues --- 0.01595 0.01664 0.01709 0.02156 0.02270 Eigenvalues --- 0.02554 0.03002 0.03135 0.03209 0.03229 Eigenvalues --- 0.03719 0.04151 0.04371 0.04519 0.04767 Eigenvalues --- 0.04955 0.05047 0.05153 0.05209 0.05431 Eigenvalues --- 0.05600 0.05777 0.05928 0.05981 0.06103 Eigenvalues --- 0.06257 0.06477 0.06529 0.06641 0.06918 Eigenvalues --- 0.07093 0.07616 0.07889 0.08168 0.08712 Eigenvalues --- 0.09041 0.09961 0.10482 0.11141 0.11358 Eigenvalues --- 0.11395 0.11967 0.13401 0.13794 0.14310 Eigenvalues --- 0.15006 0.15366 0.15962 0.15993 0.16001 Eigenvalues --- 0.16006 0.16011 0.16023 0.16032 0.16394 Eigenvalues --- 0.16773 0.17486 0.18224 0.22083 0.22707 Eigenvalues --- 0.23751 0.25118 0.26085 0.26487 0.26952 Eigenvalues --- 0.27450 0.27612 0.28098 0.29267 0.29449 Eigenvalues --- 0.29788 0.34551 0.34685 0.34756 0.34770 Eigenvalues --- 0.34791 0.34810 0.35009 0.35036 0.35216 Eigenvalues --- 0.36740 0.36998 0.39034 0.40299 0.41413 Eigenvalues --- 0.42747 0.43635 0.44152 0.44347 0.45447 Eigenvalues --- 0.46546 0.46971 0.47709 0.47767 0.51644 Eigenvalues --- 0.51684 0.53725 0.54919 0.55395 0.55854 Eigenvalues --- 0.56183 0.56259 0.56520 0.65174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.38126552D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.23387 -1.79083 0.37328 0.22680 0.00048 RFO-DIIS coefs: -0.06608 0.02247 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00106382 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50934 0.00003 -0.00004 0.00002 -0.00002 2.50932 R2 2.51163 0.00008 0.00007 0.00002 0.00009 2.51172 R3 2.51399 0.00006 0.00028 -0.00003 0.00025 2.51424 R4 2.89747 0.00000 -0.00000 0.00005 0.00005 2.89752 R5 2.65644 0.00001 0.00001 -0.00001 -0.00000 2.65644 R6 2.65682 0.00000 -0.00000 0.00005 0.00004 2.65687 R7 2.57117 -0.00003 -0.00010 0.00004 -0.00006 2.57111 R8 2.89315 0.00002 0.00002 0.00008 0.00010 2.89326 R9 2.67600 -0.00001 -0.00004 0.00002 -0.00002 2.67598 R10 2.05652 -0.00000 0.00001 -0.00001 -0.00000 2.05652 R11 2.06076 -0.00000 0.00001 -0.00000 0.00001 2.06077 R12 2.90105 -0.00001 -0.00008 -0.00003 -0.00011 2.90094 R13 2.89429 -0.00006 -0.00026 -0.00005 -0.00031 2.89398 R14 2.90484 -0.00002 0.00002 0.00003 0.00005 2.90489 R15 2.73497 0.00007 0.00023 0.00004 0.00027 2.73524 R16 2.90301 0.00002 0.00009 0.00001 0.00010 2.90311 R17 2.66270 -0.00004 -0.00013 -0.00003 -0.00016 2.66255 R18 2.06092 0.00000 0.00003 0.00001 0.00004 2.06096 R19 2.91603 -0.00001 0.00000 -0.00001 -0.00001 2.91602 R20 2.69075 -0.00000 -0.00004 -0.00002 -0.00006 2.69069 R21 2.05855 -0.00000 0.00001 -0.00001 0.00001 2.05855 R22 2.90021 0.00000 0.00001 -0.00004 -0.00003 2.90018 R23 2.65954 -0.00002 -0.00004 -0.00004 -0.00007 2.65947 R24 2.88513 0.00004 0.00014 0.00009 0.00023 2.88536 R25 2.69357 -0.00006 -0.00014 -0.00003 -0.00018 2.69339 R26 2.05606 0.00000 0.00000 0.00001 0.00001 2.05608 R27 2.87013 0.00001 0.00012 -0.00009 0.00004 2.87017 R28 2.06128 0.00002 0.00005 -0.00001 0.00004 2.06132 R29 2.76831 0.00013 0.00019 0.00030 0.00049 2.76880 R30 2.63619 -0.00020 -0.00041 -0.00006 -0.00047 2.63572 R31 2.05658 0.00001 -0.00005 0.00003 -0.00002 2.05656 R32 2.64593 -0.00002 -0.00003 -0.00004 -0.00007 2.64585 R33 2.06301 0.00000 0.00000 -0.00001 -0.00001 2.06301 R34 1.90092 0.00001 0.00001 0.00000 0.00002 1.90094 R35 1.90359 -0.00001 -0.00005 0.00003 -0.00002 1.90357 R36 1.89551 -0.00002 -0.00009 0.00003 -0.00006 1.89545 R37 1.89547 -0.00002 -0.00008 0.00003 -0.00005 1.89542 R38 1.81662 -0.00000 -0.00002 0.00003 0.00001 1.81663 R39 1.80885 -0.00001 0.00001 0.00000 0.00001 1.80886 R40 1.82028 0.00000 -0.00000 0.00000 0.00000 1.82028 R41 1.80890 -0.00002 -0.00006 0.00001 -0.00005 1.80884 R42 1.81192 -0.00000 0.00002 -0.00001 0.00000 1.81192 R43 1.80824 -0.00001 -0.00002 0.00001 -0.00001 1.80823 A1 2.10363 -0.00004 0.00009 -0.00011 -0.00002 2.10362 A2 2.09157 0.00005 -0.00007 0.00021 0.00014 2.09171 A3 2.08792 -0.00002 -0.00002 -0.00009 -0.00012 2.08780 A4 1.89805 -0.00000 0.00001 -0.00000 0.00001 1.89806 A5 1.94056 -0.00001 -0.00006 0.00003 -0.00004 1.94053 A6 1.89762 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0.00064 -0.00019 0.00045 1.11212 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007674 0.001800 NO RMS Displacement 0.001064 0.001200 YES Predicted change in Energy=-2.067396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.131216 0.125267 0.698338 2 6 0 -0.773883 -1.291412 -1.204907 3 6 0 -3.287012 0.959963 -0.298724 4 6 0 0.776615 -0.473648 0.522515 5 6 0 -0.312929 -0.737042 1.571365 6 6 0 -1.675765 -0.635183 0.869654 7 6 0 -1.902655 0.793986 0.333815 8 6 0 -0.788040 1.017757 -0.697154 9 6 0 0.570699 0.949620 -0.003969 10 6 0 1.717279 1.429854 -0.876647 11 6 0 0.611575 -1.521815 -0.589731 12 7 0 2.979556 1.063117 -0.229394 13 7 0 2.084548 -0.567680 1.135305 14 7 0 4.337483 -0.115620 1.205360 15 8 0 -1.750564 -1.542094 -0.225460 16 8 0 -0.896233 0.016580 -1.705799 17 8 0 -0.943874 -2.161578 -2.236929 18 8 0 -0.070659 -2.009439 2.125870 19 8 0 -1.756101 1.743616 1.362065 20 8 0 1.646366 2.819710 -0.969558 21 8 0 1.646327 -1.381860 -1.522498 22 8 0 -4.273739 1.041456 0.713686 23 1 0 -3.496937 0.157777 -1.003527 24 1 0 -3.306634 1.909783 -0.834144 25 1 0 -0.255810 0.036502 2.338048 26 1 0 -2.462754 -0.925906 1.564484 27 1 0 -0.911565 1.976407 -1.196692 28 1 0 0.540928 1.626744 0.850708 29 1 0 1.686776 0.969607 -1.862346 30 1 0 0.612167 -2.519404 -0.146317 31 1 0 5.128089 0.448963 0.955848 32 1 0 -0.530116 -2.085004 2.962195 33 1 0 -2.620927 1.830488 1.777252 34 1 0 1.904463 3.100330 -1.847548 35 1 0 1.489256 -1.993486 -2.244020 36 1 0 -4.611885 0.167169 0.905747 37 1 0 -1.749839 -1.934111 -2.708955 38 1 0 2.221713 -1.303672 1.809251 39 1 0 3.803222 1.528069 -0.571880 40 1 0 4.470424 -0.815812 1.911119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.569368 0.000000 3 C 6.548627 3.493662 0.000000 4 C 2.435931 2.461050 4.386655 0.000000 5 C 3.656212 2.868360 3.901568 1.535112 0.000000 6 C 4.869774 2.355383 2.550630 2.482089 1.536260 7 C 5.091161 2.826778 1.531045 2.970016 2.530376 8 C 4.254939 2.364376 2.531195 2.481941 2.907100 9 C 2.780116 2.876174 3.868969 1.531431 2.471296 10 C 2.486312 3.703908 5.059419 2.542799 3.848369 11 C 3.274232 1.533304 4.630647 1.537200 2.478087 12 N 1.327875 4.536930 6.267801 2.789259 4.162183 13 N 1.329146 3.764440 5.765743 1.447426 2.442689 14 N 1.330480 5.772168 7.845513 3.643383 4.706002 15 O 5.240732 1.405725 2.937061 2.843884 2.437926 16 O 4.691699 1.405954 2.930129 2.829157 3.412916 17 O 5.518317 1.360572 4.357861 3.663840 4.114669 18 O 4.104488 3.479103 5.004091 2.376399 1.408958 19 O 5.190901 4.094568 2.390821 3.469258 2.877536 20 O 3.499526 4.776433 5.314781 3.718730 4.790158 21 O 3.067319 2.442634 5.596391 2.400693 3.718395 22 O 7.461434 4.623014 1.416067 5.276188 4.425685 23 H 6.843232 3.091234 1.088263 4.581566 4.191500 24 H 6.854117 4.098773 1.090512 4.918759 4.664164 25 H 3.764104 3.818937 4.122321 2.149957 1.090613 26 H 5.757402 3.264262 2.776229 3.432747 2.158116 27 H 4.833419 3.270729 2.735371 3.436335 3.922157 28 H 2.997873 3.803934 4.052027 2.138904 2.614556 29 H 3.058828 3.405771 5.213787 2.932396 4.324563 30 H 3.748778 2.133005 5.228080 2.158587 2.642546 31 H 2.039262 6.521583 8.523438 4.469263 5.602691 32 H 4.838977 4.248993 5.244606 3.202507 1.948994 33 H 6.095818 4.695861 2.347587 4.292634 3.458534 34 H 4.103348 5.184006 5.825070 4.434249 5.597430 35 H 3.980279 2.587366 5.943044 3.235967 4.402691 36 H 7.745992 4.616554 1.958203 5.439986 4.443159 37 H 6.298840 1.904656 4.067896 4.354115 4.671062 38 H 2.025633 4.249576 6.317726 2.105454 2.608078 39 H 2.008208 5.412955 7.118200 3.790108 5.164003 40 H 2.037141 6.118706 8.259213 3.961000 4.796051 6 7 8 9 10 6 C 0.000000 7 C 1.543089 0.000000 8 C 2.444412 1.534711 0.000000 9 C 2.884686 2.501160 1.526866 0.000000 10 C 4.338973 3.869557 2.545322 1.518828 0.000000 11 C 2.854443 3.540794 2.901705 2.540232 3.165005 12 N 5.075839 4.921953 3.796793 2.422043 1.465188 13 N 3.770289 4.288859 3.758095 2.427320 2.858842 14 N 6.044981 6.366026 5.583465 4.097057 3.686287 15 O 1.423853 2.406904 2.775209 3.412617 4.613291 16 O 2.768650 2.403595 1.425281 2.432833 3.084685 17 O 3.537853 4.032784 3.536010 4.118203 4.672311 18 O 2.458256 3.798271 4.200954 3.701835 4.903118 19 O 2.430556 1.407329 2.388388 2.812557 4.144230 20 O 5.133764 4.289276 3.040981 2.363611 1.394761 21 O 4.161275 4.558012 3.516461 2.983070 2.885809 22 O 3.095951 2.414039 3.760469 4.898167 6.210661 23 H 2.730249 2.176001 2.858593 4.262839 5.368643 24 H 3.469800 2.140161 2.675405 4.079806 5.046964 25 H 2.150259 2.702375 3.233973 2.646119 4.021042 26 H 1.089340 2.187758 3.420161 3.896086 5.383438 27 H 3.416751 2.173208 1.088029 2.161941 2.704065 28 H 3.167081 2.632824 2.129061 1.090806 2.099124 29 H 4.620158 4.211648 2.735819 2.167855 1.088283 30 H 3.133228 4.187291 3.843893 3.472191 4.165489 31 H 6.890227 7.066635 6.168997 4.684198 3.994222 32 H 2.791634 4.132895 4.804631 4.383932 5.669367 33 H 2.792239 1.916707 3.184760 3.759676 5.101346 34 H 5.844251 4.956986 3.593061 3.131016 1.941179 35 H 4.642985 5.091198 4.080007 3.810964 3.693368 36 H 3.043989 2.839002 4.232562 5.319679 6.695492 37 H 3.807774 4.089537 3.699449 4.584512 5.166674 38 H 4.064487 4.856696 4.552990 3.330306 3.865316 39 H 6.064402 5.823761 4.621233 3.332616 2.110376 40 H 6.236418 6.759842 6.149513 4.689581 4.516023 11 12 13 14 15 11 C 0.000000 12 N 3.524068 0.000000 13 N 2.460848 2.307150 0.000000 14 N 4.368309 2.300414 2.298908 0.000000 15 O 2.390147 5.400109 4.184405 6.414544 0.000000 16 O 2.426057 4.277471 4.159121 5.990334 2.313169 17 O 2.354141 5.460967 4.804562 6.627822 2.254001 18 O 2.842131 4.928659 2.775753 4.885243 2.927327 19 O 4.480897 5.042050 4.488217 6.372839 3.649131 20 O 4.479274 2.326125 4.012089 4.537460 5.578364 21 O 1.400126 3.070428 2.814044 4.035702 3.639622 22 O 5.668822 7.314381 6.572283 8.702512 3.731372 23 H 4.457816 6.585126 6.021118 8.144449 2.558274 24 H 5.214208 6.371715 6.251512 8.166661 3.835010 25 H 3.428207 4.255972 2.699797 4.733336 3.361224 26 H 3.800954 6.065720 4.581537 6.857752 2.022573 27 H 3.863407 4.112249 4.570261 6.139946 3.745272 28 H 3.463132 2.726023 2.698009 4.192307 4.055935 29 H 2.997131 2.084840 3.392254 4.196997 4.561068 30 H 1.091696 4.294868 2.760379 4.634996 2.558104 31 H 5.164463 2.529462 3.213862 1.003030 7.257800 32 H 3.773171 5.693391 3.532176 5.537008 3.456210 33 H 5.223947 5.998409 5.320226 7.248026 4.017798 34 H 4.961642 2.815046 4.731188 5.057882 6.127193 35 H 1.931183 3.952535 3.715795 4.851494 3.843796 36 H 5.689785 7.727952 6.740543 8.958846 3.519711 37 H 3.199590 6.123625 5.598928 7.462189 2.514244 38 H 2.897456 3.214357 1.007324 2.500527 4.469438 39 H 4.414603 1.005933 3.203199 2.479059 6.355347 40 H 4.652247 3.214787 2.521083 1.003014 6.617638 16 17 18 19 20 16 O 0.000000 17 O 2.242486 0.000000 18 O 4.412257 4.451928 0.000000 19 O 3.624061 5.372431 4.184439 0.000000 20 O 3.855437 5.755762 5.987531 4.262772 0.000000 21 O 2.907550 2.797769 4.080746 5.446634 4.237798 22 O 4.279232 5.482113 5.382202 2.692940 6.406492 23 H 2.697551 3.663171 5.121457 3.337877 5.791425 24 H 3.186539 4.911866 5.881625 2.693529 5.037709 25 H 4.094294 5.122051 2.065230 2.473388 4.722794 26 H 3.746602 4.276053 2.685390 2.768877 6.110309 27 H 2.024931 4.266856 5.256758 2.704565 2.702916 28 H 3.345712 5.107791 3.901526 2.356159 2.441010 29 H 2.757663 4.106697 5.279125 4.780096 2.054649 30 H 3.337435 2.630582 2.426757 5.104630 5.500312 31 H 6.600286 7.340129 5.868532 7.016638 4.631418 32 H 5.132335 5.216124 0.957209 4.326867 6.652215 33 H 4.289112 5.904469 4.622818 0.963251 5.170427 34 H 4.168154 5.996026 6.767488 5.053911 0.957198 35 H 3.165534 2.438940 4.639992 6.123898 4.981545 36 H 4.544108 5.362255 5.181607 3.293769 7.051131 37 H 2.353755 0.961317 5.118676 5.486248 6.095779 38 H 4.880598 5.208505 2.419364 5.030799 5.005505 39 H 5.065101 6.238654 5.899048 5.890048 2.545292 40 H 6.525027 6.952123 4.700244 6.754387 5.430527 21 22 23 24 25 21 O 0.000000 22 O 6.776442 0.000000 23 H 5.393791 2.081617 0.000000 24 H 5.986699 2.021153 1.770432 0.000000 25 H 4.531412 4.448847 4.656794 4.783253 0.000000 26 H 5.159642 2.806071 2.972976 3.808764 2.528879 27 H 4.234019 3.978429 3.166840 2.423270 4.085050 28 H 3.988197 4.852047 4.679787 4.209819 2.318586 29 H 2.376243 6.493754 5.316721 5.184137 4.720979 30 H 2.063339 6.106669 4.978638 5.953806 3.668530 31 H 4.649385 9.423591 8.849577 8.745434 5.573775 32 H 5.034261 5.370778 5.436822 6.170864 2.228360 33 H 6.278296 2.117907 3.361263 2.701087 3.021036 34 H 4.501369 6.997790 6.208551 5.440581 5.618989 35 H 0.958828 7.153391 5.570357 6.342225 5.306737 36 H 6.889200 0.956874 2.211000 2.787042 4.587368 37 H 3.639589 5.190235 3.215094 4.551269 5.620291 38 H 3.381973 6.992195 6.538388 6.919281 2.865975 39 H 3.744804 8.193092 7.440184 7.124923 5.212312 40 H 4.481703 9.019073 8.539430 8.686079 4.821410 26 27 28 29 30 26 H 0.000000 27 H 4.295778 0.000000 28 H 4.005947 2.534531 0.000000 29 H 5.705676 2.864981 3.017526 0.000000 30 H 3.862799 4.861827 4.264936 4.033949 0.000000 31 H 7.738321 6.591201 4.737116 4.478385 5.515390 32 H 2.651828 5.825539 4.402566 6.125476 3.340114 33 H 2.769115 3.433302 3.301110 5.704744 5.751051 34 H 6.850192 3.101101 3.363223 2.141865 6.012124 35 H 5.591316 4.756142 4.856206 2.994096 2.333716 36 H 2.499502 4.624496 5.355826 6.926715 5.967849 37 H 4.448259 4.275722 5.531592 4.578062 3.533943 38 H 4.706044 5.441695 3.511578 4.351389 2.809429 39 H 7.060347 4.777092 3.560344 2.540969 5.171651 40 H 6.942711 6.813280 4.746735 5.017515 4.692698 31 32 33 34 35 31 H 0.000000 32 H 6.516264 0.000000 33 H 7.913948 4.594198 0.000000 34 H 5.027976 7.479872 5.935557 0.000000 35 H 5.426401 5.584882 6.905579 5.126066 0.000000 36 H 9.744178 5.095301 2.736798 7.658123 7.198151 37 H 8.149584 5.802795 5.920900 6.280251 3.272832 38 H 3.499578 3.084205 5.768462 5.733068 4.176284 39 H 2.292095 6.657462 6.846866 2.775719 4.533414 40 H 1.716019 5.265074 7.570211 6.003991 5.247805 36 37 38 39 40 36 H 0.000000 37 H 5.066828 0.000000 38 H 7.048245 6.048543 0.000000 39 H 8.651557 6.884059 4.023645 0.000000 40 H 9.190503 7.828624 2.303277 3.479113 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113743 0.172538 -0.638892 2 6 0 0.823539 -1.320897 1.134967 3 6 0 3.321325 0.967040 0.279349 4 6 0 -0.756669 -0.432432 -0.529466 5 6 0 0.314209 -0.651596 -1.607314 6 6 0 1.689180 -0.578601 -0.925977 7 6 0 1.926022 0.827097 -0.335178 8 6 0 0.829747 1.007409 0.723598 9 6 0 -0.540965 0.967754 0.052111 10 6 0 -1.671869 1.410885 0.963993 11 6 0 -0.572587 -1.525934 0.535124 12 7 0 -2.945452 1.071007 0.324270 13 7 0 -2.075184 -0.501289 -1.122609 14 7 0 -4.328814 -0.047418 -1.134270 15 8 0 1.782793 -1.530285 0.128959 16 8 0 0.955195 -0.034849 1.687645 17 8 0 1.011239 -2.233212 2.126737 18 8 0 0.061727 -1.899886 -2.209965 19 8 0 1.761854 1.818657 -1.320283 20 8 0 -1.598762 2.795691 1.113415 21 8 0 -1.590767 -1.425252 1.490909 22 8 0 4.290183 1.090914 -0.745939 23 1 0 3.543243 0.136279 0.946362 24 1 0 3.350725 1.893757 0.853412 25 1 0 0.243976 0.153172 -2.340016 26 1 0 2.463746 -0.839902 -1.645999 27 1 0 0.962408 1.944475 1.260362 28 1 0 -0.525904 1.679875 -0.774033 29 1 0 -1.624278 0.910019 1.928994 30 1 0 -0.581366 -2.504202 0.050651 31 1 0 -5.114690 0.506040 -0.847650 32 1 0 0.506418 -1.940429 -3.056638 33 1 0 2.619305 1.923009 -1.746595 34 1 0 -1.841309 3.039442 2.006715 35 1 0 -1.421323 -2.066331 2.183483 36 1 0 4.624548 0.225486 -0.980123 37 1 0 1.825451 -2.025334 2.593616 38 1 0 -2.224449 -1.208635 -1.824096 39 1 0 -3.762793 1.521041 0.700203 40 1 0 -4.474398 -0.717669 -1.866121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4739973 0.2593918 0.2427382 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2279.1427817511 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2279.1030279259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55317 LenP2D= 114194. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.28D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000059 -0.000012 -0.000023 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17919408. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2444. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2429 2163. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2444. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2429 2163. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -1196.07510216 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55317 LenP2D= 114194. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089854 0.000003674 -0.000004538 2 6 -0.000006932 -0.000013906 -0.000001425 3 6 -0.000006762 -0.000008841 -0.000000539 4 6 -0.000002663 0.000011462 -0.000001902 5 6 0.000000068 -0.000006833 0.000002067 6 6 -0.000008839 -0.000003785 -0.000002996 7 6 0.000007767 0.000005623 0.000001810 8 6 -0.000015686 -0.000015812 -0.000025941 9 6 0.000024168 -0.000021760 0.000018907 10 6 -0.000058102 0.000075303 -0.000024319 11 6 0.000008697 -0.000000371 -0.000006255 12 7 0.000015699 -0.000014664 -0.000000940 13 7 -0.000052001 -0.000003491 0.000020323 14 7 -0.000014129 0.000008450 0.000016390 15 8 0.000001443 0.000000866 0.000005160 16 8 0.000005203 0.000024194 0.000002113 17 8 0.000009943 0.000002903 0.000003693 18 8 -0.000004534 0.000005830 0.000002434 19 8 -0.000009242 -0.000018470 0.000013931 20 8 0.000016053 -0.000051535 0.000003593 21 8 -0.000004687 0.000007004 -0.000004141 22 8 0.000005503 0.000002376 0.000000006 23 1 0.000005531 -0.000003709 -0.000002691 24 1 -0.000002220 -0.000003072 -0.000003249 25 1 -0.000000567 -0.000001040 -0.000000314 26 1 -0.000002430 -0.000000497 -0.000001155 27 1 0.000003837 -0.000000612 0.000000517 28 1 -0.000003783 0.000000758 0.000000354 29 1 0.000013636 -0.000002892 0.000001793 30 1 -0.000000942 0.000000072 -0.000000218 31 1 -0.000010846 0.000003310 -0.000006260 32 1 -0.000003330 -0.000002963 -0.000002766 33 1 -0.000006394 0.000009125 -0.000005888 34 1 -0.000000258 0.000001468 0.000003608 35 1 0.000007977 -0.000001705 0.000002002 36 1 -0.000000562 -0.000000488 -0.000006507 37 1 0.000007604 0.000003098 0.000004387 38 1 0.000007696 -0.000003640 -0.000009813 39 1 -0.000001173 0.000010769 0.000008491 40 1 -0.000014600 0.000003804 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089854 RMS 0.000016151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053470 RMS 0.000006530 Search for a local minimum. Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -7.51D-07 DEPred=-2.07D-07 R= 3.63D+00 Trust test= 3.63D+00 RLast= 1.53D-02 DXMaxT set to 8.92D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00376 0.00422 0.00975 0.01201 Eigenvalues --- 0.01311 0.01375 0.01457 0.01500 0.01540 Eigenvalues --- 0.01545 0.01662 0.01706 0.02156 0.02209 Eigenvalues --- 0.02507 0.03007 0.03136 0.03202 0.03230 Eigenvalues --- 0.03714 0.04131 0.04371 0.04520 0.04682 Eigenvalues --- 0.04944 0.05047 0.05129 0.05224 0.05420 Eigenvalues --- 0.05603 0.05718 0.05879 0.05973 0.06065 Eigenvalues --- 0.06245 0.06459 0.06512 0.06643 0.06915 Eigenvalues --- 0.07093 0.07621 0.07831 0.08169 0.08734 Eigenvalues --- 0.09048 0.09955 0.10483 0.11143 0.11359 Eigenvalues --- 0.11395 0.11988 0.13296 0.13773 0.14310 Eigenvalues --- 0.14960 0.15375 0.15802 0.15979 0.15995 Eigenvalues --- 0.16002 0.16011 0.16024 0.16033 0.16093 Eigenvalues --- 0.16576 0.16804 0.18211 0.22070 0.22497 Eigenvalues --- 0.23680 0.25131 0.26084 0.26426 0.26640 Eigenvalues --- 0.27226 0.27645 0.28089 0.28825 0.29443 Eigenvalues --- 0.29686 0.33282 0.34551 0.34752 0.34762 Eigenvalues --- 0.34789 0.34803 0.34817 0.35018 0.35037 Eigenvalues --- 0.36219 0.37001 0.39036 0.40244 0.41386 Eigenvalues --- 0.42754 0.43642 0.44090 0.44336 0.45456 Eigenvalues --- 0.46417 0.46759 0.47376 0.47711 0.48978 Eigenvalues --- 0.51741 0.52114 0.54918 0.55326 0.55854 Eigenvalues --- 0.56179 0.56257 0.56310 0.66581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.03732528D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96926 0.45940 -0.72156 0.29388 -0.00098 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022215 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50932 0.00000 -0.00002 0.00002 -0.00000 2.50932 R2 2.51172 0.00004 0.00003 0.00004 0.00007 2.51179 R3 2.51424 -0.00004 0.00012 -0.00013 -0.00001 2.51423 R4 2.89752 -0.00000 0.00001 -0.00001 -0.00000 2.89752 R5 2.65644 0.00001 0.00000 0.00001 0.00001 2.65645 R6 2.65687 0.00001 -0.00000 0.00003 0.00003 2.65690 R7 2.57111 -0.00001 -0.00003 0.00000 -0.00003 2.57108 R8 2.89326 -0.00000 0.00001 -0.00000 0.00001 2.89326 R9 2.67598 -0.00000 -0.00002 0.00001 -0.00001 2.67597 R10 2.05652 0.00000 0.00000 -0.00000 0.00000 2.05652 R11 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R12 2.90094 0.00001 -0.00001 0.00003 0.00002 2.90096 R13 2.89398 -0.00001 -0.00012 0.00004 -0.00008 2.89390 R14 2.90489 -0.00000 0.00001 0.00000 0.00001 2.90490 R15 2.73524 -0.00000 0.00009 -0.00007 0.00002 2.73526 R16 2.90311 0.00000 0.00003 -0.00002 0.00002 2.90313 R17 2.66255 -0.00000 -0.00004 0.00001 -0.00003 2.66252 R18 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R19 2.91602 -0.00000 -0.00001 -0.00000 -0.00001 2.91600 R20 2.69069 -0.00000 -0.00002 0.00000 -0.00002 2.69067 R21 2.05855 0.00000 0.00000 0.00000 0.00000 2.05856 R22 2.90018 0.00001 0.00001 0.00002 0.00002 2.90021 R23 2.65947 0.00000 -0.00001 0.00000 -0.00001 2.65946 R24 2.88536 0.00001 0.00009 -0.00002 0.00006 2.88542 R25 2.69339 -0.00002 -0.00007 0.00000 -0.00006 2.69333 R26 2.05608 -0.00000 -0.00000 -0.00000 -0.00000 2.05608 R27 2.87017 0.00001 0.00002 0.00001 0.00003 2.87020 R28 2.06132 0.00000 0.00002 -0.00001 0.00000 2.06133 R29 2.76880 0.00003 0.00016 -0.00002 0.00014 2.76895 R30 2.63572 -0.00005 -0.00017 0.00001 -0.00017 2.63555 R31 2.05656 0.00000 -0.00001 0.00001 -0.00000 2.05656 R32 2.64585 0.00000 -0.00002 0.00001 -0.00001 2.64585 R33 2.06301 0.00000 0.00000 -0.00000 -0.00000 2.06301 R34 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094 R35 1.90357 -0.00000 -0.00002 0.00001 -0.00001 1.90356 R36 1.89545 -0.00000 -0.00003 0.00002 -0.00001 1.89544 R37 1.89542 -0.00001 -0.00003 0.00002 -0.00001 1.89541 R38 1.81663 -0.00001 -0.00000 -0.00000 -0.00001 1.81662 R39 1.80886 -0.00000 -0.00000 0.00000 0.00000 1.80886 R40 1.82028 0.00000 0.00000 0.00000 0.00001 1.82029 R41 1.80884 -0.00000 -0.00001 0.00000 -0.00001 1.80883 R42 1.81192 0.00000 0.00000 -0.00000 0.00000 1.81192 R43 1.80823 -0.00000 -0.00000 0.00000 -0.00000 1.80823 A1 2.10362 -0.00001 0.00002 -0.00006 -0.00004 2.10358 A2 2.09171 0.00002 -0.00001 0.00009 0.00008 2.09179 A3 2.08780 -0.00000 -0.00001 -0.00003 -0.00004 2.08776 A4 1.89806 0.00000 0.00001 0.00001 0.00002 1.89808 A5 1.94053 -0.00000 -0.00003 0.00002 -0.00002 1.94051 A6 1.89770 -0.00001 0.00000 -0.00003 -0.00003 1.89767 A7 1.93229 -0.00000 0.00000 0.00001 0.00001 1.93230 A8 1.90461 0.00000 0.00001 0.00001 0.00002 1.90462 A9 1.89008 0.00000 0.00000 -0.00001 -0.00001 1.89008 A10 1.91868 -0.00001 -0.00002 0.00000 -0.00002 1.91866 A11 1.94129 -0.00000 -0.00001 -0.00002 -0.00004 1.94125 A12 1.88971 0.00000 0.00001 0.00002 0.00003 1.88974 A13 1.95092 0.00001 0.00004 0.00001 0.00004 1.95096 A14 1.86331 -0.00000 -0.00000 -0.00001 -0.00001 1.86330 A15 1.89713 -0.00000 -0.00001 0.00000 -0.00000 1.89713 A16 1.87435 0.00000 0.00012 -0.00007 0.00005 1.87440 A17 1.87671 -0.00000 0.00008 -0.00005 0.00003 1.87674 A18 1.91871 0.00000 -0.00001 -0.00000 -0.00001 1.91870 A19 1.95037 -0.00000 -0.00008 0.00005 -0.00004 1.95033 A20 1.90437 -0.00000 -0.00004 0.00002 -0.00002 1.90435 A21 1.93804 -0.00000 -0.00006 0.00006 -0.00000 1.93804 A22 1.88196 0.00000 -0.00003 0.00004 0.00000 1.88197 A23 1.87738 0.00000 0.00000 0.00000 0.00001 1.87738 A24 1.89804 -0.00000 0.00001 -0.00002 -0.00000 1.89804 A25 1.97380 -0.00000 0.00001 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A44 1.92707 -0.00000 -0.00003 -0.00001 -0.00004 1.92703 A45 1.86020 -0.00000 0.00001 0.00000 0.00002 1.86022 A46 1.89358 -0.00000 -0.00005 0.00003 -0.00002 1.89356 A47 1.97130 0.00001 0.00004 -0.00001 0.00003 1.97133 A48 1.88727 -0.00000 0.00010 -0.00005 0.00004 1.88731 A49 1.97885 -0.00001 -0.00007 0.00002 -0.00005 1.97880 A50 1.87940 -0.00000 -0.00004 0.00001 -0.00003 1.87937 A51 1.84889 0.00000 0.00002 0.00000 0.00002 1.84891 A52 1.89379 -0.00000 -0.00008 0.00002 -0.00006 1.89372 A53 1.89122 0.00001 0.00012 0.00001 0.00013 1.89135 A54 1.94500 0.00000 0.00009 -0.00002 0.00007 1.94508 A55 1.89932 -0.00001 -0.00009 -0.00003 -0.00012 1.89921 A56 1.89484 -0.00000 -0.00012 0.00000 -0.00012 1.89473 A57 1.93870 0.00000 0.00007 0.00002 0.00009 1.93879 A58 1.85964 -0.00000 -0.00003 0.00001 -0.00002 1.85962 A59 1.96652 0.00000 0.00001 -0.00001 -0.00001 1.96651 A60 1.87629 -0.00000 0.00002 -0.00002 -0.00000 1.87629 A61 1.91190 -0.00000 -0.00007 0.00007 -0.00000 1.91190 A62 1.90619 0.00000 0.00002 -0.00002 -0.00000 1.90619 A63 1.94071 0.00000 0.00006 -0.00003 0.00003 1.94074 A64 2.19421 0.00000 -0.00002 0.00004 0.00002 2.19423 A65 2.06099 0.00000 0.00001 0.00002 0.00004 2.06103 A66 2.02564 -0.00000 0.00003 -0.00004 -0.00001 2.02562 A67 2.13949 0.00001 0.00001 0.00002 0.00003 2.13952 A68 2.08707 -0.00001 -0.00001 -0.00006 -0.00007 2.08700 A69 2.04178 0.00000 0.00003 0.00000 0.00004 2.04181 A70 2.11522 -0.00001 -0.00013 0.00004 -0.00009 2.11513 A71 2.11146 -0.00001 -0.00018 0.00008 -0.00010 2.11136 A72 2.05274 0.00002 0.00029 -0.00011 0.00019 2.05293 A73 1.96688 0.00000 0.00004 -0.00003 0.00001 1.96689 A74 1.97661 -0.00000 -0.00001 -0.00001 -0.00002 1.97660 A75 1.90272 -0.00001 -0.00005 -0.00000 -0.00005 1.90267 A76 1.90987 0.00000 0.00003 -0.00002 0.00002 1.90989 A77 1.85697 0.00001 0.00002 -0.00000 0.00002 1.85699 A78 1.91721 0.00000 0.00005 -0.00004 0.00001 1.91723 A79 1.89282 0.00000 0.00003 0.00001 0.00003 1.89286 A80 1.91470 -0.00000 -0.00000 0.00000 -0.00000 1.91469 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2.75173 D74 1.58199 -0.00000 0.00006 -0.00000 0.00006 1.58205 D75 -1.37426 0.00000 -0.00020 0.00025 0.00005 -1.37421 D76 -1.10668 0.00000 -0.00000 0.00002 0.00001 -1.10667 D77 0.99049 -0.00000 -0.00000 0.00000 0.00000 0.99049 D78 3.03305 0.00000 0.00001 0.00001 0.00002 3.03307 D79 3.10306 -0.00000 0.00001 0.00000 0.00001 3.10307 D80 -1.08296 -0.00000 0.00001 -0.00001 -0.00000 -1.08296 D81 0.95960 -0.00000 0.00002 -0.00001 0.00001 0.95962 D82 0.94808 0.00000 -0.00001 0.00002 0.00001 0.94809 D83 3.04525 -0.00000 -0.00001 0.00001 -0.00000 3.04524 D84 -1.19538 0.00000 0.00000 0.00001 0.00001 -1.19536 D85 2.81234 0.00000 0.00063 0.00004 0.00067 2.81301 D86 -1.39475 0.00000 0.00060 0.00008 0.00067 -1.39407 D87 0.73999 0.00000 0.00061 0.00006 0.00067 0.74066 D88 -3.08117 -0.00000 0.00007 -0.00011 -0.00004 -3.08121 D89 1.08831 0.00000 0.00008 -0.00008 0.00000 1.08832 D90 -0.95421 -0.00001 0.00006 -0.00015 -0.00010 -0.95431 D91 1.07922 0.00000 0.00011 -0.00011 -0.00000 1.07922 D92 -1.03449 0.00000 0.00013 -0.00008 0.00004 -1.03444 D93 -3.07701 -0.00000 0.00010 -0.00016 -0.00006 -3.07707 D94 -0.95684 -0.00000 0.00006 -0.00009 -0.00003 -0.95687 D95 -3.07055 0.00000 0.00008 -0.00006 0.00002 -3.07053 D96 1.17011 -0.00000 0.00006 -0.00014 -0.00008 1.17003 D97 -1.05738 0.00000 -0.00004 0.00003 -0.00002 -1.05740 D98 1.06199 -0.00000 -0.00011 0.00006 -0.00005 1.06194 D99 -3.13145 -0.00000 -0.00007 0.00002 -0.00004 -3.13149 D100 3.06600 0.00000 -0.00003 0.00010 0.00006 3.06606 D101 -1.10042 0.00000 -0.00003 0.00010 0.00007 -1.10036 D102 0.93597 0.00000 0.00000 0.00009 0.00010 0.93607 D103 -1.09401 -0.00000 -0.00005 0.00005 0.00000 -1.09401 D104 1.02276 0.00000 -0.00005 0.00005 0.00000 1.02276 D105 3.05915 0.00000 -0.00001 0.00005 0.00004 3.05919 D106 0.97664 -0.00000 -0.00006 0.00008 0.00003 0.97666 D107 3.09340 0.00000 -0.00005 0.00008 0.00003 3.09343 D108 -1.15339 0.00000 -0.00002 0.00008 0.00006 -1.15333 D109 0.62814 -0.00001 -0.00019 -0.00037 -0.00056 0.62758 D110 -1.53218 -0.00001 -0.00017 -0.00031 -0.00048 -1.53267 D111 2.74426 -0.00001 -0.00018 -0.00035 -0.00053 2.74373 D112 1.13774 -0.00000 -0.00009 0.00004 -0.00005 1.13769 D113 -2.94050 0.00000 -0.00012 0.00006 -0.00006 -2.94056 D114 -0.90101 0.00000 -0.00016 0.00009 -0.00008 -0.90108 D115 -0.95341 -0.00000 -0.00014 0.00007 -0.00007 -0.95348 D116 1.25153 -0.00000 -0.00017 0.00009 -0.00008 1.25145 D117 -2.99217 -0.00000 -0.00021 0.00011 -0.00010 -2.99226 D118 -3.01181 -0.00000 -0.00012 0.00006 -0.00005 -3.01186 D119 -0.80687 0.00000 -0.00015 0.00008 -0.00006 -0.80693 D120 1.23262 0.00000 -0.00019 0.00011 -0.00008 1.23254 D121 -1.04497 0.00000 -0.00002 0.00000 -0.00001 -1.04498 D122 1.05687 0.00000 0.00001 0.00000 0.00001 1.05688 D123 -3.12770 -0.00000 -0.00004 -0.00000 -0.00004 -3.12774 D124 -0.77465 -0.00000 -0.00013 0.00007 -0.00006 -0.77471 D125 -2.83425 0.00000 -0.00005 0.00010 0.00004 -2.83420 D126 1.31073 -0.00001 -0.00028 0.00008 -0.00020 1.31053 D127 -2.93780 -0.00000 -0.00005 0.00003 -0.00002 -2.93782 D128 1.28579 0.00000 0.00003 0.00005 0.00008 1.28587 D129 -0.85242 -0.00001 -0.00020 0.00003 -0.00016 -0.85258 D130 1.28808 -0.00000 0.00002 0.00000 0.00003 1.28811 D131 -0.77151 0.00001 0.00010 0.00003 0.00013 -0.77138 D132 -2.90972 -0.00000 -0.00012 0.00001 -0.00011 -2.90983 D133 0.34771 -0.00000 -0.00025 0.00005 -0.00020 0.34751 D134 -2.86912 0.00000 0.00030 0.00021 0.00051 -2.86861 D135 2.40215 0.00000 -0.00019 0.00005 -0.00014 2.40200 D136 -0.81469 0.00001 0.00036 0.00021 0.00057 -0.81412 D137 -1.76883 -0.00000 -0.00023 0.00005 -0.00018 -1.76901 D138 1.29752 0.00000 0.00031 0.00022 0.00053 1.29805 D139 -2.50213 -0.00000 0.00058 -0.00005 0.00054 -2.50160 D140 1.72499 -0.00000 0.00066 -0.00006 0.00060 1.72559 D141 -0.36010 0.00001 0.00082 -0.00005 0.00077 -0.35933 D142 -0.99571 -0.00000 -0.00000 -0.00016 -0.00016 -0.99586 D143 -3.06246 -0.00000 0.00008 -0.00021 -0.00012 -3.06258 D144 1.11212 -0.00000 0.00007 -0.00021 -0.00014 1.11198 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-5.008734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3279 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3291 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3305 -DE/DX = 0.0 ! ! R4 R(2,11) 1.5333 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4057 -DE/DX = 0.0 ! ! R6 R(2,16) 1.406 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3606 -DE/DX = 0.0 ! ! R8 R(3,7) 1.531 -DE/DX = 0.0 ! ! R9 R(3,22) 1.4161 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0883 -DE/DX = 0.0 ! ! R11 R(3,24) 1.0905 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5351 -DE/DX = 0.0 ! ! R13 R(4,9) 1.5314 -DE/DX = 0.0 ! ! R14 R(4,11) 1.5372 -DE/DX = 0.0 ! ! R15 R(4,13) 1.4474 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5363 -DE/DX = 0.0 ! ! R17 R(5,18) 1.409 -DE/DX = 0.0 ! ! R18 R(5,25) 1.0906 -DE/DX = 0.0 ! ! R19 R(6,7) 1.5431 -DE/DX = 0.0 ! ! R20 R(6,15) 1.4239 -DE/DX = 0.0 ! ! R21 R(6,26) 1.0893 -DE/DX = 0.0 ! ! R22 R(7,8) 1.5347 -DE/DX = 0.0 ! ! R23 R(7,19) 1.4073 -DE/DX = 0.0 ! ! R24 R(8,9) 1.5269 -DE/DX = 0.0 ! ! R25 R(8,16) 1.4253 -DE/DX = 0.0 ! ! R26 R(8,27) 1.088 -DE/DX = 0.0 ! ! R27 R(9,10) 1.5188 -DE/DX = 0.0 ! ! R28 R(9,28) 1.0908 -DE/DX = 0.0 ! ! R29 R(10,12) 1.4652 -DE/DX = 0.0 ! ! R30 R(10,20) 1.3948 -DE/DX = -0.0001 ! ! R31 R(10,29) 1.0883 -DE/DX = 0.0 ! ! R32 R(11,21) 1.4001 -DE/DX = 0.0 ! ! R33 R(11,30) 1.0917 -DE/DX = 0.0 ! ! R34 R(12,39) 1.0059 -DE/DX = 0.0 ! ! R35 R(13,38) 1.0073 -DE/DX = 0.0 ! ! R36 R(14,31) 1.003 -DE/DX = 0.0 ! ! R37 R(14,40) 1.003 -DE/DX = 0.0 ! ! R38 R(17,37) 0.9613 -DE/DX = 0.0 ! ! R39 R(18,32) 0.9572 -DE/DX = 0.0 ! ! R40 R(19,33) 0.9633 -DE/DX = 0.0 ! ! R41 R(20,34) 0.9572 -DE/DX = 0.0 ! ! R42 R(21,35) 0.9588 -DE/DX = 0.0 ! ! R43 R(22,36) 0.9569 -DE/DX = 0.0 ! ! A1 A(12,1,13) 120.5285 -DE/DX = 0.0 ! ! A2 A(12,1,14) 119.846 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.6224 -DE/DX = 0.0 ! ! A4 A(11,2,15) 108.7508 -DE/DX = 0.0 ! ! A5 A(11,2,16) 111.184 -DE/DX = 0.0 ! ! A6 A(11,2,17) 108.7304 -DE/DX = 0.0 ! ! A7 A(15,2,16) 110.712 -DE/DX = 0.0 ! ! A8 A(15,2,17) 109.1258 -DE/DX = 0.0 ! ! A9 A(16,2,17) 108.2938 -DE/DX = 0.0 ! ! A10 A(7,3,22) 109.9325 -DE/DX = 0.0 ! ! A11 A(7,3,23) 111.2277 -DE/DX = 0.0 ! ! A12 A(7,3,24) 108.2724 -DE/DX = 0.0 ! ! A13 A(22,3,23) 111.7794 -DE/DX = 0.0 ! ! A14 A(22,3,24) 106.7599 -DE/DX = 0.0 ! ! A15 A(23,3,24) 108.6978 -DE/DX = 0.0 ! ! A16 A(5,4,9) 107.3925 -DE/DX = 0.0 ! ! A17 A(5,4,11) 107.5276 -DE/DX = 0.0 ! ! A18 A(5,4,13) 109.9343 -DE/DX = 0.0 ! ! A19 A(9,4,11) 111.748 -DE/DX = 0.0 ! ! A20 A(9,4,13) 109.1125 -DE/DX = 0.0 ! ! A21 A(11,4,13) 111.0417 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.8286 -DE/DX = 0.0 ! ! A23 A(4,5,18) 107.5658 -DE/DX = 0.0 ! ! A24 A(4,5,25) 108.7499 -DE/DX = 0.0 ! ! A25 A(6,5,18) 113.0902 -DE/DX = 0.0 ! ! A26 A(6,5,25) 108.6951 -DE/DX = 0.0 ! ! A27 A(18,5,25) 110.7848 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.5154 -DE/DX = 0.0 ! ! A29 A(5,6,15) 110.835 -DE/DX = 0.0 ! ! A30 A(5,6,26) 109.3811 -DE/DX = 0.0 ! ! A31 A(7,6,15) 108.3679 -DE/DX = 0.0 ! ! A32 A(7,6,26) 111.2504 -DE/DX = 0.0 ! ! A33 A(15,6,26) 106.4179 -DE/DX = 0.0 ! ! A34 A(3,7,6) 112.1367 -DE/DX = 0.0 ! ! A35 A(3,7,8) 111.3058 -DE/DX = 0.0 ! ! A36 A(3,7,19) 108.8364 -DE/DX = 0.0 ! ! A37 A(6,7,8) 105.1606 -DE/DX = 0.0 ! ! A38 A(6,7,19) 110.8505 -DE/DX = 0.0 ! ! A39 A(8,7,19) 108.4696 -DE/DX = 0.0 ! ! A40 A(7,8,9) 109.5613 -DE/DX = 0.0 ! ! A41 A(7,8,16) 108.5327 -DE/DX = 0.0 ! ! A42 A(7,8,27) 110.759 -DE/DX = 0.0 ! ! A43 A(9,8,16) 110.9459 -DE/DX = 0.0 ! ! A44 A(9,8,27) 110.4131 -DE/DX = 0.0 ! ! A45 A(16,8,27) 106.5817 -DE/DX = 0.0 ! ! A46 A(4,9,8) 108.4939 -DE/DX = 0.0 ! ! A47 A(4,9,10) 112.9471 -DE/DX = 0.0 ! ! A48 A(4,9,28) 108.1326 -DE/DX = 0.0 ! ! A49 A(8,9,10) 113.3798 -DE/DX = 0.0 ! ! A50 A(8,9,28) 107.6816 -DE/DX = 0.0 ! ! A51 A(10,9,28) 105.9336 -DE/DX = 0.0 ! ! A52 A(9,10,12) 108.5059 -DE/DX = 0.0 ! ! A53 A(9,10,20) 108.3589 -DE/DX = 0.0 ! ! A54 A(9,10,29) 111.4405 -DE/DX = 0.0 ! ! A55 A(12,10,20) 108.8232 -DE/DX = 0.0 ! ! A56 A(12,10,29) 108.5665 -DE/DX = 0.0 ! ! A57 A(20,10,29) 111.0795 -DE/DX = 0.0 ! ! A58 A(2,11,4) 106.5497 -DE/DX = 0.0 ! ! A59 A(2,11,21) 112.6732 -DE/DX = 0.0 ! ! A60 A(2,11,30) 107.5033 -DE/DX = 0.0 ! ! A61 A(4,11,21) 109.5438 -DE/DX = 0.0 ! ! A62 A(4,11,30) 109.2169 -DE/DX = 0.0 ! ! A63 A(21,11,30) 111.1944 -DE/DX = 0.0 ! ! A64 A(1,12,10) 125.7192 -DE/DX = 0.0 ! ! A65 A(1,12,39) 118.0863 -DE/DX = 0.0 ! ! A66 A(10,12,39) 116.0604 -DE/DX = 0.0 ! ! A67 A(1,13,4) 122.5836 -DE/DX = 0.0 ! ! A68 A(1,13,38) 119.5803 -DE/DX = 0.0 ! ! A69 A(4,13,38) 116.9852 -DE/DX = 0.0 ! ! A70 A(1,14,31) 121.193 -DE/DX = 0.0 ! ! A71 A(1,14,40) 120.9775 -DE/DX = 0.0 ! ! A72 A(31,14,40) 117.6133 -DE/DX = 0.0 ! ! A73 A(2,15,6) 112.6937 -DE/DX = 0.0 ! ! A74 A(2,16,8) 113.2516 -DE/DX = 0.0 ! ! A75 A(2,17,37) 109.018 -DE/DX = 0.0 ! ! A76 A(5,18,32) 109.4273 -DE/DX = 0.0 ! ! A77 A(7,19,33) 106.3966 -DE/DX = 0.0 ! ! A78 A(10,20,34) 109.8483 -DE/DX = 0.0 ! ! A79 A(11,21,35) 108.4508 -DE/DX = 0.0 ! ! A80 A(3,22,36) 109.7041 -DE/DX = 0.0 ! ! D1 D(13,1,12,10) -0.9116 -DE/DX = 0.0 ! ! D2 D(13,1,12,39) -176.5219 -DE/DX = 0.0 ! ! D3 D(14,1,12,10) 179.7409 -DE/DX = 0.0 ! ! D4 D(14,1,12,39) 4.1306 -DE/DX = 0.0 ! ! D5 D(12,1,13,4) 8.172 -DE/DX = 0.0 ! ! D6 D(12,1,13,38) 177.2875 -DE/DX = 0.0 ! ! D7 D(14,1,13,4) -172.479 -DE/DX = 0.0 ! ! D8 D(14,1,13,38) -3.3636 -DE/DX = 0.0 ! ! D9 D(12,1,14,31) 5.0613 -DE/DX = 0.0 ! ! D10 D(12,1,14,40) 179.5915 -DE/DX = 0.0 ! ! D11 D(13,1,14,31) -174.2921 -DE/DX = 0.0 ! ! D12 D(13,1,14,40) 0.2381 -DE/DX = 0.0 ! ! D13 D(15,2,11,4) -63.8873 -DE/DX = 0.0 ! ! D14 D(15,2,11,21) 175.9569 -DE/DX = 0.0 ! ! D15 D(15,2,11,30) 53.0974 -DE/DX = 0.0 ! ! D16 D(16,2,11,4) 58.2619 -DE/DX = 0.0 ! ! D17 D(16,2,11,21) -61.894 -DE/DX = 0.0 ! ! D18 D(16,2,11,30) 175.2465 -DE/DX = 0.0 ! ! D19 D(17,2,11,4) 177.3971 -DE/DX = 0.0 ! ! D20 D(17,2,11,21) 57.2412 -DE/DX = 0.0 ! ! D21 D(17,2,11,30) -65.6182 -DE/DX = 0.0 ! ! D22 D(11,2,15,6) 63.8989 -DE/DX = 0.0 ! ! D23 D(16,2,15,6) -58.5362 -DE/DX = 0.0 ! ! D24 D(17,2,15,6) -177.6343 -DE/DX = 0.0 ! ! D25 D(11,2,16,8) -62.9481 -DE/DX = 0.0 ! ! D26 D(15,2,16,8) 58.0565 -DE/DX = 0.0 ! ! D27 D(17,2,16,8) 177.6558 -DE/DX = 0.0 ! ! D28 D(11,2,17,37) -171.4833 -DE/DX = 0.0 ! ! D29 D(15,2,17,37) 70.0371 -DE/DX = 0.0 ! ! D30 D(16,2,17,37) -50.554 -DE/DX = 0.0 ! ! D31 D(22,3,7,6) 75.3001 -DE/DX = 0.0 ! ! D32 D(22,3,7,8) -167.2028 -DE/DX = 0.0 ! ! D33 D(22,3,7,19) -47.7092 -DE/DX = 0.0 ! ! D34 D(23,3,7,6) -49.0511 -DE/DX = 0.0 ! ! D35 D(23,3,7,8) 68.4459 -DE/DX = 0.0 ! ! D36 D(23,3,7,19) -172.0604 -DE/DX = 0.0 ! ! D37 D(24,3,7,6) -168.4197 -DE/DX = 0.0 ! ! D38 D(24,3,7,8) -50.9226 -DE/DX = 0.0 ! ! D39 D(24,3,7,19) 68.571 -DE/DX = 0.0 ! ! D40 D(7,3,22,36) -91.4639 -DE/DX = 0.0 ! ! D41 D(23,3,22,36) 32.5674 -DE/DX = 0.0 ! ! D42 D(24,3,22,36) 151.309 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) 61.7885 -DE/DX = 0.0 ! ! D44 D(9,4,5,18) -175.9406 -DE/DX = 0.0 ! ! D45 D(9,4,5,25) -55.9053 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) -58.6167 -DE/DX = 0.0 ! ! D47 D(11,4,5,18) 63.6543 -DE/DX = 0.0 ! ! D48 D(11,4,5,25) -176.3104 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -179.6187 -DE/DX = 0.0 ! ! D50 D(13,4,5,18) -57.3478 -DE/DX = 0.0 ! ! D51 D(13,4,5,25) 62.6876 -DE/DX = 0.0 ! ! D52 D(5,4,9,8) -63.1625 -DE/DX = 0.0 ! ! D53 D(5,4,9,10) 170.2533 -DE/DX = 0.0 ! ! D54 D(5,4,9,28) 53.3592 -DE/DX = 0.0 ! ! D55 D(11,4,9,8) 54.5306 -DE/DX = 0.0 ! ! D56 D(11,4,9,10) -72.0537 -DE/DX = 0.0 ! ! D57 D(11,4,9,28) 171.0523 -DE/DX = 0.0 ! ! D58 D(13,4,9,8) 177.7159 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 51.1317 -DE/DX = 0.0 ! ! D60 D(13,4,9,28) -65.7624 -DE/DX = 0.0 ! ! D61 D(5,4,11,2) 62.1373 -DE/DX = 0.0 ! ! D62 D(5,4,11,21) -175.7083 -DE/DX = 0.0 ! ! D63 D(5,4,11,30) -53.7023 -DE/DX = 0.0 ! ! D64 D(9,4,11,2) -55.4747 -DE/DX = 0.0 ! ! D65 D(9,4,11,21) 66.6797 -DE/DX = 0.0 ! ! D66 D(9,4,11,30) -171.3143 -DE/DX = 0.0 ! ! D67 D(13,4,11,2) -177.5589 -DE/DX = 0.0 ! ! D68 D(13,4,11,21) -55.4045 -DE/DX = 0.0 ! ! D69 D(13,4,11,30) 66.6015 -DE/DX = 0.0 ! ! D70 D(5,4,13,1) -150.4922 -DE/DX = 0.0 ! ! D71 D(5,4,13,38) 40.1271 -DE/DX = 0.0 ! ! D72 D(9,4,13,1) -32.9635 -DE/DX = 0.0 ! ! D73 D(9,4,13,38) 157.6558 -DE/DX = 0.0 ! ! D74 D(11,4,13,1) 90.6415 -DE/DX = 0.0 ! ! D75 D(11,4,13,38) -78.7391 -DE/DX = 0.0 ! ! D76 D(4,5,6,7) -63.4081 -DE/DX = 0.0 ! ! D77 D(4,5,6,15) 56.7507 -DE/DX = 0.0 ! ! D78 D(4,5,6,26) 173.7809 -DE/DX = 0.0 ! ! D79 D(18,5,6,7) 177.7921 -DE/DX = 0.0 ! ! D80 D(18,5,6,15) -62.049 -DE/DX = 0.0 ! ! D81 D(18,5,6,26) 54.9811 -DE/DX = 0.0 ! ! D82 D(25,5,6,7) 54.3209 -DE/DX = 0.0 ! ! D83 D(25,5,6,15) 174.4798 -DE/DX = 0.0 ! ! D84 D(25,5,6,26) -68.49 -DE/DX = 0.0 ! ! D85 D(4,5,18,32) 161.1351 -DE/DX = 0.0 ! ! D86 D(6,5,18,32) -79.9131 -DE/DX = 0.0 ! ! D87 D(25,5,18,32) 42.3984 -DE/DX = 0.0 ! ! D88 D(5,6,7,3) -176.5378 -DE/DX = 0.0 ! ! D89 D(5,6,7,8) 62.3558 -DE/DX = 0.0 ! ! D90 D(5,6,7,19) -54.6723 -DE/DX = 0.0 ! ! D91 D(15,6,7,3) 61.8348 -DE/DX = 0.0 ! ! D92 D(15,6,7,8) -59.2717 -DE/DX = 0.0 ! ! D93 D(15,6,7,19) -176.2998 -DE/DX = 0.0 ! ! D94 D(26,6,7,3) -54.8232 -DE/DX = 0.0 ! ! D95 D(26,6,7,8) -175.9296 -DE/DX = 0.0 ! ! D96 D(26,6,7,19) 67.0423 -DE/DX = 0.0 ! ! D97 D(5,6,15,2) -60.5835 -DE/DX = 0.0 ! ! D98 D(7,6,15,2) 60.8474 -DE/DX = 0.0 ! ! D99 D(26,6,15,2) -179.419 -DE/DX = 0.0 ! ! D100 D(3,7,8,9) 175.6687 -DE/DX = 0.0 ! ! D101 D(3,7,8,16) -63.0495 -DE/DX = 0.0 ! ! D102 D(3,7,8,27) 53.6272 -DE/DX = 0.0 ! ! D103 D(6,7,8,9) -62.6821 -DE/DX = 0.0 ! ! D104 D(6,7,8,16) 58.5997 -DE/DX = 0.0 ! ! D105 D(6,7,8,27) 175.2764 -DE/DX = 0.0 ! ! D106 D(19,7,8,9) 55.9571 -DE/DX = 0.0 ! ! D107 D(19,7,8,16) 177.2389 -DE/DX = 0.0 ! ! D108 D(19,7,8,27) -66.0844 -DE/DX = 0.0 ! ! D109 D(3,7,19,33) 35.9899 -DE/DX = 0.0 ! ! D110 D(6,7,19,33) -87.7877 -DE/DX = 0.0 ! ! D111 D(8,7,19,33) 157.2347 -DE/DX = 0.0 ! ! D112 D(7,8,9,4) 65.1879 -DE/DX = 0.0 ! ! D113 D(7,8,9,10) -168.4785 -DE/DX = 0.0 ! ! D114 D(7,8,9,28) -51.624 -DE/DX = 0.0 ! ! D115 D(16,8,9,4) -54.6266 -DE/DX = 0.0 ! ! D116 D(16,8,9,10) 71.7071 -DE/DX = 0.0 ! ! D117 D(16,8,9,28) -171.4385 -DE/DX = 0.0 ! ! D118 D(27,8,9,4) -172.5639 -DE/DX = 0.0 ! ! D119 D(27,8,9,10) -46.2303 -DE/DX = 0.0 ! ! D120 D(27,8,9,28) 70.6242 -DE/DX = 0.0 ! ! D121 D(7,8,16,2) -59.8722 -DE/DX = 0.0 ! ! D122 D(9,8,16,2) 60.5543 -DE/DX = 0.0 ! ! D123 D(27,8,16,2) -179.2039 -DE/DX = 0.0 ! ! D124 D(4,9,10,12) -44.3843 -DE/DX = 0.0 ! ! D125 D(4,9,10,20) -162.3904 -DE/DX = 0.0 ! ! D126 D(4,9,10,29) 75.0994 -DE/DX = 0.0 ! ! D127 D(8,9,10,12) -168.3235 -DE/DX = 0.0 ! ! D128 D(8,9,10,20) 73.6704 -DE/DX = 0.0 ! ! D129 D(8,9,10,29) -48.8398 -DE/DX = 0.0 ! ! D130 D(28,9,10,12) 73.8018 -DE/DX = 0.0 ! ! D131 D(28,9,10,20) -44.2043 -DE/DX = 0.0 ! ! D132 D(28,9,10,29) -166.7145 -DE/DX = 0.0 ! ! D133 D(9,10,12,1) 19.9222 -DE/DX = 0.0 ! ! D134 D(9,10,12,39) -164.3887 -DE/DX = 0.0 ! ! D135 D(20,10,12,1) 137.6329 -DE/DX = 0.0 ! ! D136 D(20,10,12,39) -46.6781 -DE/DX = 0.0 ! ! D137 D(29,10,12,1) -101.3467 -DE/DX = 0.0 ! ! D138 D(29,10,12,39) 74.3424 -DE/DX = 0.0 ! ! D139 D(9,10,20,34) -143.3616 -DE/DX = 0.0 ! ! D140 D(12,10,20,34) 98.8346 -DE/DX = 0.0 ! ! D141 D(29,10,20,34) -20.632 -DE/DX = 0.0 ! ! D142 D(2,11,21,35) -57.0498 -DE/DX = 0.0 ! ! D143 D(4,11,21,35) -175.466 -DE/DX = 0.0 ! ! D144 D(30,11,21,35) 63.72 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.131216 0.125267 0.698338 2 6 0 -0.773883 -1.291412 -1.204907 3 6 0 -3.287012 0.959963 -0.298724 4 6 0 0.776615 -0.473648 0.522515 5 6 0 -0.312929 -0.737042 1.571365 6 6 0 -1.675765 -0.635183 0.869654 7 6 0 -1.902655 0.793986 0.333815 8 6 0 -0.788040 1.017757 -0.697154 9 6 0 0.570699 0.949620 -0.003969 10 6 0 1.717279 1.429854 -0.876647 11 6 0 0.611575 -1.521815 -0.589731 12 7 0 2.979556 1.063117 -0.229394 13 7 0 2.084548 -0.567680 1.135305 14 7 0 4.337483 -0.115620 1.205360 15 8 0 -1.750564 -1.542094 -0.225460 16 8 0 -0.896233 0.016580 -1.705799 17 8 0 -0.943874 -2.161578 -2.236929 18 8 0 -0.070659 -2.009439 2.125870 19 8 0 -1.756101 1.743616 1.362065 20 8 0 1.646366 2.819710 -0.969558 21 8 0 1.646327 -1.381860 -1.522498 22 8 0 -4.273739 1.041456 0.713686 23 1 0 -3.496937 0.157777 -1.003527 24 1 0 -3.306634 1.909783 -0.834144 25 1 0 -0.255810 0.036502 2.338048 26 1 0 -2.462754 -0.925906 1.564484 27 1 0 -0.911565 1.976407 -1.196692 28 1 0 0.540928 1.626744 0.850708 29 1 0 1.686776 0.969607 -1.862346 30 1 0 0.612167 -2.519404 -0.146317 31 1 0 5.128089 0.448963 0.955848 32 1 0 -0.530116 -2.085004 2.962195 33 1 0 -2.620927 1.830488 1.777252 34 1 0 1.904463 3.100330 -1.847548 35 1 0 1.489256 -1.993486 -2.244020 36 1 0 -4.611885 0.167169 0.905747 37 1 0 -1.749839 -1.934111 -2.708955 38 1 0 2.221713 -1.303672 1.809251 39 1 0 3.803222 1.528069 -0.571880 40 1 0 4.470424 -0.815812 1.911119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.569368 0.000000 3 C 6.548627 3.493662 0.000000 4 C 2.435931 2.461050 4.386655 0.000000 5 C 3.656212 2.868360 3.901568 1.535112 0.000000 6 C 4.869774 2.355383 2.550630 2.482089 1.536260 7 C 5.091161 2.826778 1.531045 2.970016 2.530376 8 C 4.254939 2.364376 2.531195 2.481941 2.907100 9 C 2.780116 2.876174 3.868969 1.531431 2.471296 10 C 2.486312 3.703908 5.059419 2.542799 3.848369 11 C 3.274232 1.533304 4.630647 1.537200 2.478087 12 N 1.327875 4.536930 6.267801 2.789259 4.162183 13 N 1.329146 3.764440 5.765743 1.447426 2.442689 14 N 1.330480 5.772168 7.845513 3.643383 4.706002 15 O 5.240732 1.405725 2.937061 2.843884 2.437926 16 O 4.691699 1.405954 2.930129 2.829157 3.412916 17 O 5.518317 1.360572 4.357861 3.663840 4.114669 18 O 4.104488 3.479103 5.004091 2.376399 1.408958 19 O 5.190901 4.094568 2.390821 3.469258 2.877536 20 O 3.499526 4.776433 5.314781 3.718730 4.790158 21 O 3.067319 2.442634 5.596391 2.400693 3.718395 22 O 7.461434 4.623014 1.416067 5.276188 4.425685 23 H 6.843232 3.091234 1.088263 4.581566 4.191500 24 H 6.854117 4.098773 1.090512 4.918759 4.664164 25 H 3.764104 3.818937 4.122321 2.149957 1.090613 26 H 5.757402 3.264262 2.776229 3.432747 2.158116 27 H 4.833419 3.270729 2.735371 3.436335 3.922157 28 H 2.997873 3.803934 4.052027 2.138904 2.614556 29 H 3.058828 3.405771 5.213787 2.932396 4.324563 30 H 3.748778 2.133005 5.228080 2.158587 2.642546 31 H 2.039262 6.521583 8.523438 4.469263 5.602691 32 H 4.838977 4.248993 5.244606 3.202507 1.948994 33 H 6.095818 4.695861 2.347587 4.292634 3.458534 34 H 4.103348 5.184006 5.825070 4.434249 5.597430 35 H 3.980279 2.587366 5.943044 3.235967 4.402691 36 H 7.745992 4.616554 1.958203 5.439986 4.443159 37 H 6.298840 1.904656 4.067896 4.354115 4.671062 38 H 2.025633 4.249576 6.317726 2.105454 2.608078 39 H 2.008208 5.412955 7.118200 3.790108 5.164003 40 H 2.037141 6.118706 8.259213 3.961000 4.796051 6 7 8 9 10 6 C 0.000000 7 C 1.543089 0.000000 8 C 2.444412 1.534711 0.000000 9 C 2.884686 2.501160 1.526866 0.000000 10 C 4.338973 3.869557 2.545322 1.518828 0.000000 11 C 2.854443 3.540794 2.901705 2.540232 3.165005 12 N 5.075839 4.921953 3.796793 2.422043 1.465188 13 N 3.770289 4.288859 3.758095 2.427320 2.858842 14 N 6.044981 6.366026 5.583465 4.097057 3.686287 15 O 1.423853 2.406904 2.775209 3.412617 4.613291 16 O 2.768650 2.403595 1.425281 2.432833 3.084685 17 O 3.537853 4.032784 3.536010 4.118203 4.672311 18 O 2.458256 3.798271 4.200954 3.701835 4.903118 19 O 2.430556 1.407329 2.388388 2.812557 4.144230 20 O 5.133764 4.289276 3.040981 2.363611 1.394761 21 O 4.161275 4.558012 3.516461 2.983070 2.885809 22 O 3.095951 2.414039 3.760469 4.898167 6.210661 23 H 2.730249 2.176001 2.858593 4.262839 5.368643 24 H 3.469800 2.140161 2.675405 4.079806 5.046964 25 H 2.150259 2.702375 3.233973 2.646119 4.021042 26 H 1.089340 2.187758 3.420161 3.896086 5.383438 27 H 3.416751 2.173208 1.088029 2.161941 2.704065 28 H 3.167081 2.632824 2.129061 1.090806 2.099124 29 H 4.620158 4.211648 2.735819 2.167855 1.088283 30 H 3.133228 4.187291 3.843893 3.472191 4.165489 31 H 6.890227 7.066635 6.168997 4.684198 3.994222 32 H 2.791634 4.132895 4.804631 4.383932 5.669367 33 H 2.792239 1.916707 3.184760 3.759676 5.101346 34 H 5.844251 4.956986 3.593061 3.131016 1.941179 35 H 4.642985 5.091198 4.080007 3.810964 3.693368 36 H 3.043989 2.839002 4.232562 5.319679 6.695492 37 H 3.807774 4.089537 3.699449 4.584512 5.166674 38 H 4.064487 4.856696 4.552990 3.330306 3.865316 39 H 6.064402 5.823761 4.621233 3.332616 2.110376 40 H 6.236418 6.759842 6.149513 4.689581 4.516023 11 12 13 14 15 11 C 0.000000 12 N 3.524068 0.000000 13 N 2.460848 2.307150 0.000000 14 N 4.368309 2.300414 2.298908 0.000000 15 O 2.390147 5.400109 4.184405 6.414544 0.000000 16 O 2.426057 4.277471 4.159121 5.990334 2.313169 17 O 2.354141 5.460967 4.804562 6.627822 2.254001 18 O 2.842131 4.928659 2.775753 4.885243 2.927327 19 O 4.480897 5.042050 4.488217 6.372839 3.649131 20 O 4.479274 2.326125 4.012089 4.537460 5.578364 21 O 1.400126 3.070428 2.814044 4.035702 3.639622 22 O 5.668822 7.314381 6.572283 8.702512 3.731372 23 H 4.457816 6.585126 6.021118 8.144449 2.558274 24 H 5.214208 6.371715 6.251512 8.166661 3.835010 25 H 3.428207 4.255972 2.699797 4.733336 3.361224 26 H 3.800954 6.065720 4.581537 6.857752 2.022573 27 H 3.863407 4.112249 4.570261 6.139946 3.745272 28 H 3.463132 2.726023 2.698009 4.192307 4.055935 29 H 2.997131 2.084840 3.392254 4.196997 4.561068 30 H 1.091696 4.294868 2.760379 4.634996 2.558104 31 H 5.164463 2.529462 3.213862 1.003030 7.257800 32 H 3.773171 5.693391 3.532176 5.537008 3.456210 33 H 5.223947 5.998409 5.320226 7.248026 4.017798 34 H 4.961642 2.815046 4.731188 5.057882 6.127193 35 H 1.931183 3.952535 3.715795 4.851494 3.843796 36 H 5.689785 7.727952 6.740543 8.958846 3.519711 37 H 3.199590 6.123625 5.598928 7.462189 2.514244 38 H 2.897456 3.214357 1.007324 2.500527 4.469438 39 H 4.414603 1.005933 3.203199 2.479059 6.355347 40 H 4.652247 3.214787 2.521083 1.003014 6.617638 16 17 18 19 20 16 O 0.000000 17 O 2.242486 0.000000 18 O 4.412257 4.451928 0.000000 19 O 3.624061 5.372431 4.184439 0.000000 20 O 3.855437 5.755762 5.987531 4.262772 0.000000 21 O 2.907550 2.797769 4.080746 5.446634 4.237798 22 O 4.279232 5.482113 5.382202 2.692940 6.406492 23 H 2.697551 3.663171 5.121457 3.337877 5.791425 24 H 3.186539 4.911866 5.881625 2.693529 5.037709 25 H 4.094294 5.122051 2.065230 2.473388 4.722794 26 H 3.746602 4.276053 2.685390 2.768877 6.110309 27 H 2.024931 4.266856 5.256758 2.704565 2.702916 28 H 3.345712 5.107791 3.901526 2.356159 2.441010 29 H 2.757663 4.106697 5.279125 4.780096 2.054649 30 H 3.337435 2.630582 2.426757 5.104630 5.500312 31 H 6.600286 7.340129 5.868532 7.016638 4.631418 32 H 5.132335 5.216124 0.957209 4.326867 6.652215 33 H 4.289112 5.904469 4.622818 0.963251 5.170427 34 H 4.168154 5.996026 6.767488 5.053911 0.957198 35 H 3.165534 2.438940 4.639992 6.123898 4.981545 36 H 4.544108 5.362255 5.181607 3.293769 7.051131 37 H 2.353755 0.961317 5.118676 5.486248 6.095779 38 H 4.880598 5.208505 2.419364 5.030799 5.005505 39 H 5.065101 6.238654 5.899048 5.890048 2.545292 40 H 6.525027 6.952123 4.700244 6.754387 5.430527 21 22 23 24 25 21 O 0.000000 22 O 6.776442 0.000000 23 H 5.393791 2.081617 0.000000 24 H 5.986699 2.021153 1.770432 0.000000 25 H 4.531412 4.448847 4.656794 4.783253 0.000000 26 H 5.159642 2.806071 2.972976 3.808764 2.528879 27 H 4.234019 3.978429 3.166840 2.423270 4.085050 28 H 3.988197 4.852047 4.679787 4.209819 2.318586 29 H 2.376243 6.493754 5.316721 5.184137 4.720979 30 H 2.063339 6.106669 4.978638 5.953806 3.668530 31 H 4.649385 9.423591 8.849577 8.745434 5.573775 32 H 5.034261 5.370778 5.436822 6.170864 2.228360 33 H 6.278296 2.117907 3.361263 2.701087 3.021036 34 H 4.501369 6.997790 6.208551 5.440581 5.618989 35 H 0.958828 7.153391 5.570357 6.342225 5.306737 36 H 6.889200 0.956874 2.211000 2.787042 4.587368 37 H 3.639589 5.190235 3.215094 4.551269 5.620291 38 H 3.381973 6.992195 6.538388 6.919281 2.865975 39 H 3.744804 8.193092 7.440184 7.124923 5.212312 40 H 4.481703 9.019073 8.539430 8.686079 4.821410 26 27 28 29 30 26 H 0.000000 27 H 4.295778 0.000000 28 H 4.005947 2.534531 0.000000 29 H 5.705676 2.864981 3.017526 0.000000 30 H 3.862799 4.861827 4.264936 4.033949 0.000000 31 H 7.738321 6.591201 4.737116 4.478385 5.515390 32 H 2.651828 5.825539 4.402566 6.125476 3.340114 33 H 2.769115 3.433302 3.301110 5.704744 5.751051 34 H 6.850192 3.101101 3.363223 2.141865 6.012124 35 H 5.591316 4.756142 4.856206 2.994096 2.333716 36 H 2.499502 4.624496 5.355826 6.926715 5.967849 37 H 4.448259 4.275722 5.531592 4.578062 3.533943 38 H 4.706044 5.441695 3.511578 4.351389 2.809429 39 H 7.060347 4.777092 3.560344 2.540969 5.171651 40 H 6.942711 6.813280 4.746735 5.017515 4.692698 31 32 33 34 35 31 H 0.000000 32 H 6.516264 0.000000 33 H 7.913948 4.594198 0.000000 34 H 5.027976 7.479872 5.935557 0.000000 35 H 5.426401 5.584882 6.905579 5.126066 0.000000 36 H 9.744178 5.095301 2.736798 7.658123 7.198151 37 H 8.149584 5.802795 5.920900 6.280251 3.272832 38 H 3.499578 3.084205 5.768462 5.733068 4.176284 39 H 2.292095 6.657462 6.846866 2.775719 4.533414 40 H 1.716019 5.265074 7.570211 6.003991 5.247805 36 37 38 39 40 36 H 0.000000 37 H 5.066828 0.000000 38 H 7.048245 6.048543 0.000000 39 H 8.651557 6.884059 4.023645 0.000000 40 H 9.190503 7.828624 2.303277 3.479113 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113743 0.172538 -0.638892 2 6 0 0.823539 -1.320897 1.134967 3 6 0 3.321325 0.967040 0.279349 4 6 0 -0.756669 -0.432432 -0.529466 5 6 0 0.314209 -0.651596 -1.607314 6 6 0 1.689180 -0.578601 -0.925977 7 6 0 1.926022 0.827097 -0.335178 8 6 0 0.829747 1.007409 0.723598 9 6 0 -0.540965 0.967754 0.052111 10 6 0 -1.671869 1.410885 0.963993 11 6 0 -0.572587 -1.525934 0.535124 12 7 0 -2.945452 1.071007 0.324270 13 7 0 -2.075184 -0.501289 -1.122609 14 7 0 -4.328814 -0.047418 -1.134270 15 8 0 1.782793 -1.530285 0.128959 16 8 0 0.955195 -0.034849 1.687645 17 8 0 1.011239 -2.233212 2.126737 18 8 0 0.061727 -1.899886 -2.209965 19 8 0 1.761854 1.818657 -1.320283 20 8 0 -1.598762 2.795691 1.113415 21 8 0 -1.590767 -1.425252 1.490909 22 8 0 4.290183 1.090914 -0.745939 23 1 0 3.543243 0.136279 0.946362 24 1 0 3.350725 1.893757 0.853412 25 1 0 0.243976 0.153172 -2.340016 26 1 0 2.463746 -0.839902 -1.645999 27 1 0 0.962408 1.944475 1.260362 28 1 0 -0.525904 1.679875 -0.774033 29 1 0 -1.624278 0.910019 1.928994 30 1 0 -0.581366 -2.504202 0.050651 31 1 0 -5.114690 0.506040 -0.847650 32 1 0 0.506418 -1.940429 -3.056638 33 1 0 2.619305 1.923009 -1.746595 34 1 0 -1.841309 3.039442 2.006715 35 1 0 -1.421323 -2.066331 2.183483 36 1 0 4.624548 0.225486 -0.980123 37 1 0 1.825451 -2.025334 2.593616 38 1 0 -2.224449 -1.208635 -1.824096 39 1 0 -3.762793 1.521041 0.700203 40 1 0 -4.474398 -0.717669 -1.866121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4739973 0.2593918 0.2427382 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30372 -19.30218 -19.30065 -19.29807 -19.29361 Alpha occ. eigenvalues -- -19.29068 -19.28550 -19.28358 -14.52016 -14.51668 Alpha occ. eigenvalues -- -14.51242 -10.48234 -10.47385 -10.42007 -10.39042 Alpha occ. eigenvalues -- -10.38138 -10.38107 -10.37655 -10.37535 -10.37496 Alpha occ. eigenvalues -- -10.35539 -10.33927 -1.26476 -1.20213 -1.18627 Alpha occ. eigenvalues -- -1.18197 -1.17647 -1.16818 -1.16519 -1.15756 Alpha occ. eigenvalues -- -1.14993 -1.07568 -1.06050 -0.97506 -0.92656 Alpha occ. eigenvalues -- -0.89855 -0.85882 -0.83569 -0.81698 -0.79680 Alpha occ. eigenvalues -- -0.78452 -0.76361 -0.73038 -0.72193 -0.71096 Alpha occ. eigenvalues -- -0.68623 -0.67426 -0.67308 -0.66792 -0.65173 Alpha occ. eigenvalues -- -0.64379 -0.63724 -0.63044 -0.62535 -0.61871 Alpha occ. eigenvalues -- -0.60811 -0.60625 -0.59061 -0.58331 -0.58019 Alpha occ. eigenvalues -- -0.55887 -0.54876 -0.53787 -0.53132 -0.52222 Alpha occ. eigenvalues -- -0.51174 -0.50466 -0.50057 -0.48473 -0.48094 Alpha occ. eigenvalues -- -0.47584 -0.46081 -0.45702 -0.45024 -0.44320 Alpha occ. eigenvalues -- -0.44046 -0.43355 -0.42662 -0.40784 -0.40229 Alpha occ. eigenvalues -- -0.39510 -0.39176 -0.38045 -0.36536 Alpha virt. eigenvalues -- 0.04836 0.07210 0.08269 0.08955 0.09168 Alpha virt. eigenvalues -- 0.09638 0.11477 0.11848 0.12265 0.13130 Alpha virt. eigenvalues -- 0.13390 0.13866 0.15277 0.15701 0.16039 Alpha virt. eigenvalues -- 0.16950 0.17511 0.18300 0.19112 0.19284 Alpha virt. eigenvalues -- 0.19508 0.19970 0.20968 0.21138 0.22146 Alpha virt. eigenvalues -- 0.22493 0.23041 0.23382 0.24385 0.24682 Alpha virt. eigenvalues -- 0.25645 0.26219 0.26703 0.27521 0.28055 Alpha virt. eigenvalues -- 0.28685 0.28760 0.29370 0.30325 0.30891 Alpha virt. eigenvalues -- 0.31615 0.31778 0.32503 0.33021 0.33555 Alpha virt. eigenvalues -- 0.33763 0.34744 0.34869 0.35380 0.35571 Alpha virt. eigenvalues -- 0.36126 0.36294 0.37305 0.37803 0.38289 Alpha virt. eigenvalues -- 0.38335 0.39029 0.39164 0.39441 0.39962 Alpha virt. eigenvalues -- 0.40613 0.41067 0.41539 0.42591 0.42761 Alpha virt. eigenvalues -- 0.43293 0.43651 0.44118 0.44786 0.45244 Alpha virt. eigenvalues -- 0.45691 0.45995 0.46440 0.46722 0.46914 Alpha virt. eigenvalues -- 0.47438 0.47715 0.48011 0.48654 0.49007 Alpha virt. eigenvalues -- 0.49768 0.50021 0.50622 0.51368 0.51903 Alpha virt. eigenvalues -- 0.52025 0.52426 0.53476 0.53673 0.54012 Alpha virt. eigenvalues -- 0.54722 0.55029 0.55646 0.56454 0.56509 Alpha virt. eigenvalues -- 0.56830 0.58289 0.58510 0.59643 0.60415 Alpha virt. eigenvalues -- 0.60632 0.60819 0.61828 0.62184 0.63208 Alpha virt. eigenvalues -- 0.64100 0.64641 0.64973 0.65744 0.66193 Alpha virt. eigenvalues -- 0.66602 0.67658 0.68101 0.68762 0.69375 Alpha virt. eigenvalues -- 0.69856 0.70733 0.71016 0.72061 0.72469 Alpha virt. eigenvalues -- 0.73192 0.73603 0.73776 0.74825 0.75926 Alpha virt. eigenvalues -- 0.76571 0.76843 0.77516 0.78281 0.79250 Alpha virt. eigenvalues -- 0.79754 0.80196 0.80963 0.81549 0.82747 Alpha virt. eigenvalues -- 0.83221 0.83988 0.84483 0.85104 0.85600 Alpha virt. eigenvalues -- 0.86938 0.87060 0.87833 0.88002 0.88949 Alpha virt. eigenvalues -- 0.89580 0.89941 0.90701 0.90966 0.92888 Alpha virt. eigenvalues -- 0.93656 0.94026 0.94857 0.95487 0.96190 Alpha virt. eigenvalues -- 0.96782 0.97167 0.98244 0.98913 0.99080 Alpha virt. eigenvalues -- 1.00008 1.00612 1.01091 1.02248 1.02455 Alpha virt. eigenvalues -- 1.03572 1.04253 1.04938 1.05054 1.05804 Alpha virt. eigenvalues -- 1.06487 1.07497 1.08338 1.08546 1.09957 Alpha virt. eigenvalues -- 1.11072 1.11655 1.12528 1.12568 1.12669 Alpha virt. eigenvalues -- 1.13314 1.14202 1.14926 1.15347 1.16340 Alpha virt. eigenvalues -- 1.16819 1.17985 1.18662 1.19767 1.20501 Alpha virt. eigenvalues -- 1.20983 1.21554 1.22268 1.23015 1.23275 Alpha virt. eigenvalues -- 1.23761 1.24385 1.25391 1.26515 1.26682 Alpha virt. eigenvalues -- 1.27887 1.28677 1.28956 1.29797 1.30421 Alpha virt. eigenvalues -- 1.31287 1.31922 1.32625 1.33593 1.33885 Alpha virt. eigenvalues -- 1.34377 1.35131 1.36068 1.36607 1.36955 Alpha virt. eigenvalues -- 1.37589 1.38380 1.38827 1.39040 1.39904 Alpha virt. eigenvalues -- 1.40911 1.41397 1.41829 1.42423 1.43020 Alpha virt. eigenvalues -- 1.43165 1.43918 1.43999 1.45310 1.46318 Alpha virt. eigenvalues -- 1.46775 1.47504 1.48038 1.49724 1.49976 Alpha virt. eigenvalues -- 1.50901 1.51379 1.51594 1.52996 1.53544 Alpha virt. eigenvalues -- 1.54167 1.54734 1.56236 1.57032 1.58656 Alpha virt. eigenvalues -- 1.59453 1.60021 1.61299 1.61873 1.62367 Alpha virt. eigenvalues -- 1.62921 1.63330 1.64418 1.65307 1.66016 Alpha virt. eigenvalues -- 1.66542 1.67618 1.68340 1.69306 1.70674 Alpha virt. eigenvalues -- 1.71108 1.72379 1.73325 1.74305 1.74750 Alpha virt. eigenvalues -- 1.76327 1.77438 1.77912 1.79220 1.80342 Alpha virt. eigenvalues -- 1.81061 1.82259 1.82686 1.83727 1.84719 Alpha virt. eigenvalues -- 1.86375 1.87367 1.89242 1.89415 1.90791 Alpha virt. eigenvalues -- 1.91839 1.92612 1.93583 1.94363 1.94973 Alpha virt. eigenvalues -- 1.95500 1.96668 1.97747 1.98516 2.00104 Alpha virt. eigenvalues -- 2.01039 2.01518 2.02874 2.03722 2.03944 Alpha virt. eigenvalues -- 2.04480 2.05847 2.06607 2.07891 2.08854 Alpha virt. eigenvalues -- 2.09398 2.09497 2.10319 2.11960 2.12080 Alpha virt. eigenvalues -- 2.12839 2.13886 2.14892 2.15644 2.16256 Alpha virt. eigenvalues -- 2.17282 2.17573 2.17853 2.19260 2.19879 Alpha virt. eigenvalues -- 2.21311 2.22315 2.22987 2.23932 2.24377 Alpha virt. eigenvalues -- 2.24509 2.25766 2.27239 2.28024 2.28363 Alpha virt. eigenvalues -- 2.29390 2.30221 2.31369 2.31956 2.32997 Alpha virt. eigenvalues -- 2.33383 2.33823 2.34925 2.36044 2.37576 Alpha virt. eigenvalues -- 2.37864 2.38523 2.39631 2.40659 2.42876 Alpha virt. eigenvalues -- 2.43762 2.44627 2.44973 2.47142 2.48267 Alpha virt. eigenvalues -- 2.49561 2.51418 2.52105 2.52583 2.53749 Alpha virt. eigenvalues -- 2.54502 2.56539 2.57602 2.59327 2.60723 Alpha virt. eigenvalues -- 2.60915 2.61519 2.62518 2.63881 2.64415 Alpha virt. eigenvalues -- 2.64485 2.67221 2.69109 2.70532 2.71492 Alpha virt. eigenvalues -- 2.72513 2.73196 2.75047 2.75227 2.76677 Alpha virt. eigenvalues -- 2.77396 2.78871 2.79113 2.79865 2.80663 Alpha virt. eigenvalues -- 2.82382 2.82615 2.83345 2.84524 2.85039 Alpha virt. eigenvalues -- 2.85807 2.86077 2.86871 2.88275 2.89299 Alpha virt. eigenvalues -- 2.90002 2.90651 2.92142 2.92312 2.92952 Alpha virt. eigenvalues -- 2.93455 2.94588 2.96398 2.96572 2.97463 Alpha virt. eigenvalues -- 2.99000 2.99865 3.00939 3.01324 3.01967 Alpha virt. eigenvalues -- 3.02572 3.03111 3.04255 3.05642 3.05971 Alpha virt. eigenvalues -- 3.07144 3.08120 3.08891 3.09253 3.10822 Alpha virt. eigenvalues -- 3.10925 3.11547 3.12148 3.12709 3.13611 Alpha virt. eigenvalues -- 3.14151 3.15212 3.15475 3.15849 3.17285 Alpha virt. eigenvalues -- 3.17508 3.18564 3.18640 3.19069 3.19709 Alpha virt. eigenvalues -- 3.20797 3.21315 3.21603 3.22065 3.23251 Alpha virt. eigenvalues -- 3.23766 3.24727 3.25508 3.26274 3.26465 Alpha virt. eigenvalues -- 3.27775 3.29391 3.29595 3.29933 3.30775 Alpha virt. eigenvalues -- 3.31703 3.32038 3.32696 3.33870 3.34170 Alpha virt. eigenvalues -- 3.34563 3.35339 3.36002 3.36310 3.37215 Alpha virt. eigenvalues -- 3.37956 3.38298 3.39116 3.39956 3.40601 Alpha virt. eigenvalues -- 3.40997 3.42165 3.42205 3.42604 3.43236 Alpha virt. eigenvalues -- 3.43360 3.43813 3.44795 3.45000 3.45695 Alpha virt. eigenvalues -- 3.46303 3.46706 3.47155 3.48248 3.48583 Alpha virt. eigenvalues -- 3.49192 3.49897 3.50354 3.50841 3.52227 Alpha virt. eigenvalues -- 3.52586 3.53125 3.53775 3.55134 3.55619 Alpha virt. eigenvalues -- 3.55968 3.56872 3.57191 3.57793 3.59006 Alpha virt. eigenvalues -- 3.59689 3.59913 3.61185 3.61550 3.61993 Alpha virt. eigenvalues -- 3.62833 3.64286 3.64595 3.65596 3.65867 Alpha virt. eigenvalues -- 3.66974 3.68245 3.69240 3.69778 3.70192 Alpha virt. eigenvalues -- 3.70970 3.71591 3.72086 3.72454 3.73280 Alpha virt. eigenvalues -- 3.74576 3.74815 3.75687 3.76709 3.77624 Alpha virt. eigenvalues -- 3.78593 3.79437 3.79815 3.80624 3.80774 Alpha virt. eigenvalues -- 3.80974 3.81762 3.82890 3.83627 3.83906 Alpha virt. eigenvalues -- 3.85201 3.86001 3.86119 3.87539 3.88208 Alpha virt. eigenvalues -- 3.88798 3.89803 3.90828 3.91164 3.91816 Alpha virt. eigenvalues -- 3.92589 3.93554 3.93778 3.94245 3.95198 Alpha virt. eigenvalues -- 3.96356 3.97705 3.98054 3.99192 4.00030 Alpha virt. eigenvalues -- 4.00346 4.00992 4.01594 4.02397 4.03227 Alpha virt. eigenvalues -- 4.03595 4.04514 4.05285 4.06425 4.06617 Alpha virt. eigenvalues -- 4.07331 4.08185 4.09717 4.10210 4.10637 Alpha virt. eigenvalues -- 4.11318 4.12248 4.12626 4.13056 4.13974 Alpha virt. eigenvalues -- 4.14636 4.14885 4.15529 4.16020 4.16050 Alpha virt. eigenvalues -- 4.17735 4.18636 4.19246 4.19666 4.19968 Alpha virt. eigenvalues -- 4.20901 4.21375 4.22245 4.22372 4.23102 Alpha virt. eigenvalues -- 4.23197 4.24141 4.25281 4.26934 4.27274 Alpha virt. eigenvalues -- 4.27593 4.28806 4.29637 4.31114 4.31937 Alpha virt. eigenvalues -- 4.32543 4.32765 4.34023 4.34440 4.35955 Alpha virt. eigenvalues -- 4.36099 4.37152 4.38777 4.39337 4.39981 Alpha virt. eigenvalues -- 4.41583 4.42148 4.42390 4.43781 4.44693 Alpha virt. eigenvalues -- 4.45367 4.46099 4.47831 4.48544 4.49280 Alpha virt. eigenvalues -- 4.49682 4.51560 4.52754 4.54012 4.54159 Alpha virt. eigenvalues -- 4.54542 4.55170 4.57584 4.58040 4.58499 Alpha virt. eigenvalues -- 4.58883 4.59845 4.60026 4.61962 4.62207 Alpha virt. eigenvalues -- 4.63801 4.64293 4.65729 4.65920 4.67826 Alpha virt. eigenvalues -- 4.70413 4.71246 4.71745 4.72659 4.74423 Alpha virt. eigenvalues -- 4.75451 4.76476 4.77355 4.79513 4.80175 Alpha virt. eigenvalues -- 4.80858 4.82581 4.82763 4.83277 4.85112 Alpha virt. eigenvalues -- 4.85314 4.85963 4.88189 4.89431 4.89675 Alpha virt. eigenvalues -- 4.90859 4.92263 4.92664 4.93082 4.94811 Alpha virt. eigenvalues -- 4.95261 4.96456 4.97295 4.98199 4.99113 Alpha virt. eigenvalues -- 5.00295 5.01086 5.02373 5.03241 5.03917 Alpha virt. eigenvalues -- 5.04443 5.05500 5.05783 5.07189 5.07869 Alpha virt. eigenvalues -- 5.09028 5.09481 5.10556 5.10964 5.12383 Alpha virt. eigenvalues -- 5.13254 5.13665 5.14472 5.15889 5.17881 Alpha virt. eigenvalues -- 5.19096 5.20098 5.21242 5.21650 5.22122 Alpha virt. eigenvalues -- 5.23400 5.24209 5.25999 5.26273 5.27093 Alpha virt. eigenvalues -- 5.28076 5.28567 5.29488 5.31115 5.32467 Alpha virt. eigenvalues -- 5.34414 5.35504 5.37891 5.38363 5.39757 Alpha virt. eigenvalues -- 5.40378 5.41653 5.43139 5.44619 5.47643 Alpha virt. eigenvalues -- 5.48771 5.49506 5.51562 5.54368 5.55179 Alpha virt. eigenvalues -- 5.56886 5.57815 5.58377 5.60694 5.62523 Alpha virt. eigenvalues -- 5.63655 5.64537 5.65039 5.66105 5.67174 Alpha virt. eigenvalues -- 5.67307 5.69257 5.69488 5.71212 5.71709 Alpha virt. eigenvalues -- 5.72239 5.73617 5.74616 5.75883 5.77344 Alpha virt. eigenvalues -- 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N 0.402385 0.000004 -0.000000 0.000024 0.000017 0.000000 15 O 0.000000 -0.000037 -0.000109 -0.000000 0.000721 0.000230 16 O 0.000000 0.000017 -0.000411 -0.000045 0.000596 0.000039 17 O 0.000000 -0.000005 -0.000001 0.000000 0.012071 -0.000000 18 O -0.000001 0.335573 -0.000016 -0.000000 0.000028 -0.000010 19 O 0.000000 0.000054 0.341460 0.000004 -0.000000 0.000204 20 O -0.000061 -0.000000 -0.000007 0.336268 -0.000015 0.000000 21 O -0.000032 -0.000002 0.000000 0.000052 0.320040 -0.000000 22 O -0.000000 -0.000011 0.034951 0.000000 -0.000000 0.326582 23 H -0.000000 -0.000003 0.001726 0.000000 -0.000006 -0.011585 24 H -0.000000 -0.000000 -0.000621 0.000001 0.000000 0.007512 25 H -0.000001 -0.007359 0.000031 0.000000 0.000020 0.000012 26 H 0.000000 0.003244 0.003475 0.000000 0.000000 0.001554 27 H 0.000000 -0.000008 -0.000487 -0.001600 0.000006 0.000040 28 H -0.000010 -0.000093 -0.001194 -0.001230 0.000042 -0.000008 29 H 0.000017 0.000001 0.000009 -0.008289 0.001016 -0.000000 30 H -0.000000 -0.001204 0.000001 0.000000 -0.003014 -0.000001 31 H 0.468233 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 32 H 0.000000 0.503031 0.000013 0.000000 -0.000003 -0.000003 33 H -0.000000 0.000013 0.479849 0.000001 0.000000 -0.002585 34 H -0.000000 0.000000 0.000001 0.491487 -0.000003 -0.000000 35 H -0.000001 -0.000003 0.000000 -0.000003 0.513932 -0.000000 36 H -0.000000 -0.000003 -0.002585 -0.000000 -0.000000 0.504639 37 H -0.000000 -0.000002 -0.000000 0.000000 -0.000863 0.000003 38 H -0.000026 -0.001505 -0.000000 -0.000006 0.000009 0.000000 39 H 0.002991 0.000000 0.000000 0.001762 -0.000007 -0.000000 40 H -0.027656 0.000002 0.000000 -0.000000 0.000001 -0.000000 37 38 39 40 1 C 0.000011 -0.045506 -0.038878 -0.025290 2 C -0.022993 0.000709 -0.000137 0.000001 3 C -0.000200 -0.000004 -0.000002 -0.000000 4 C -0.000805 -0.028711 -0.001902 0.000063 5 C 0.001046 -0.004396 -0.000196 -0.000114 6 C -0.003336 0.002429 0.000088 -0.000001 7 C 0.000260 -0.000722 -0.000038 0.000002 8 C -0.001266 -0.001120 -0.000606 -0.000017 9 C -0.000019 0.008567 0.005495 0.000155 10 C 0.000075 0.002058 -0.019208 -0.000006 11 C 0.005591 -0.004281 0.000951 -0.000097 12 N -0.000004 0.002549 0.372439 0.003858 13 N 0.000024 0.386216 0.004458 -0.005459 14 N -0.000000 -0.006245 -0.007798 0.403756 15 O -0.000223 -0.000134 -0.000000 0.000000 16 O -0.000351 0.000052 0.000034 0.000000 17 O 0.334099 0.000004 -0.000000 -0.000000 18 O 0.000008 0.025258 -0.000000 -0.000097 19 O -0.000000 0.000028 0.000001 -0.000000 20 O -0.000001 0.000008 0.011143 0.000011 21 O -0.001047 -0.000044 0.000070 -0.000059 22 O 0.000006 -0.000000 0.000000 0.000000 23 H 0.000979 0.000000 -0.000000 -0.000000 24 H -0.000007 -0.000000 0.000000 0.000000 25 H -0.000003 -0.000526 0.000005 -0.000002 26 H -0.000111 -0.000128 0.000000 0.000000 27 H -0.000112 0.000012 -0.000136 -0.000000 28 H -0.000006 0.000510 0.000260 0.000022 29 H -0.000085 0.000049 -0.000664 0.000017 30 H -0.000607 0.001668 0.000002 0.000005 31 H -0.000000 -0.000026 0.002991 -0.027656 32 H -0.000002 -0.001505 0.000000 0.000002 33 H -0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 -0.000006 0.001762 -0.000000 35 H -0.000863 0.000009 -0.000007 0.000001 36 H 0.000003 0.000000 -0.000000 -0.000000 37 H 0.480276 -0.000000 -0.000000 -0.000000 38 H -0.000000 0.516868 -0.000265 0.002758 39 H -0.000000 -0.000265 0.533918 0.000139 40 H -0.000000 0.002758 0.000139 0.465385 Mulliken charges: 1 1 C 0.358518 2 C 0.321259 3 C -0.003882 4 C 0.503117 5 C -0.077580 6 C 0.278181 7 C 0.022736 8 C 0.275158 9 C -0.125786 10 C 0.030803 11 C -0.054665 12 N -0.079779 13 N -0.187684 14 N -0.189775 15 O -0.356606 16 O -0.369326 17 O -0.315131 18 O -0.354533 19 O -0.376018 20 O -0.331165 21 O -0.344690 22 O -0.377375 23 H 0.107707 24 H 0.095304 25 H 0.118463 26 H 0.117069 27 H 0.123047 28 H 0.099216 29 H 0.127162 30 H 0.127150 31 H 0.180867 32 H 0.192732 33 H 0.200036 34 H 0.210267 35 H 0.179234 36 H 0.203732 37 H 0.209666 38 H 0.143869 39 H 0.136080 40 H 0.182622 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358518 2 C 0.321259 3 C 0.199129 4 C 0.503117 5 C 0.040883 6 C 0.395250 7 C 0.022736 8 C 0.398204 9 C -0.026570 10 C 0.157965 11 C 0.072485 12 N 0.056301 13 N -0.043814 14 N 0.173714 15 O -0.356606 16 O -0.369326 17 O -0.105465 18 O -0.161801 19 O -0.175982 20 O -0.120898 21 O -0.165456 22 O -0.173643 Electronic spatial extent (au): = 5175.8134 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8781 Y= -0.2564 Z= -2.6280 Tot= 10.2249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5879 YY= -124.1152 ZZ= -96.6779 XY= -10.0302 XZ= 4.6337 YZ= 12.3226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.5391 YY= -31.9882 ZZ= -4.5509 XY= -10.0302 XZ= 4.6337 YZ= 12.3226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -224.0913 YYY= -1.3543 ZZZ= -18.4703 XYY= -28.3023 XXY= -2.6408 XXZ= -43.7189 XZZ= -10.9006 YZZ= -17.1490 YYZ= 27.2418 XYZ= -21.7252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2201.4911 YYYY= -1500.4000 ZZZZ= -935.0122 XXXY= -279.4748 XXXZ= 193.6566 YYYX= 2.3404 YYYZ= 56.9032 ZZZX= -26.7891 ZZZY= 67.6639 XXYY= -784.5434 XXZZ= -574.6137 YYZZ= -317.1413 XXYZ= 92.3971 YYXZ= -36.4291 ZZXY= -38.9942 N-N= 2.279103027926D+03 E-N=-7.341073857645D+03 KE= 1.190825888761D+03 1\1\GINC-CX1-136-11-2\FOpt\RwB97XD\def2TZVPP\C11H18N3O8(1+)\RZEPA\13-N ov-2019\0\\# opt freq=vcd wb97xd scrf=(cpcm,solvent=aceticacid) def2tz vpp\\TETXHB\\1,1\C,3.1312164479,0.1252669098,0.6983384615\C,-0.7738826 922,-1.29141184,-1.2049067794\C,-3.287012078,0.9599629722,-0.298724380 3\C,0.7766152325,-0.4736484297,0.5225149724\C,-0.312929028,-0.73704187 87,1.5713649377\C,-1.6757647438,-0.6351825056,0.8696537426\C,-1.902654 8239,0.7939858809,0.3338147769\C,-0.7880398802,1.0177571392,-0.6971541 088\C,0.5706991611,0.9496198035,-0.003969237\C,1.7172791005,1.42985436 27,-0.8766471525\C,0.6115751526,-1.5218150976,-0.5897313912\N,2.979556 4705,1.0631169415,-0.229394195\N,2.0845484034,-0.5676797287,1.13530489 06\N,4.3374829264,-0.1156202821,1.2053596265\O,-1.7505635435,-1.542093 7296,-0.2254598411\O,-0.8962330028,0.0165804929,-1.7057992736\O,-0.943 8738856,-2.1615783595,-2.2369292402\O,-0.0706589182,-2.0094387212,2.12 58696441\O,-1.7561005379,1.7436157461,1.362065327\O,1.6463657951,2.819 7095959,-0.9695584842\O,1.646327206,-1.3818599736,-1.5224982252\O,-4.2 737389333,1.0414559497,0.7136856649\H,-3.496936768,0.15777705,-1.00352 687\H,-3.3066341027,1.9097828862,-0.8341437242\H,-0.2558103404,0.03650 20895,2.3380480631\H,-2.4627542776,-0.925905838,1.5644843204\H,-0.9115 645812,1.9764072938,-1.1966924457\H,0.5409283131,1.6267442198,0.850708 003\H,1.6867761436,0.9696074189,-1.8623464697\H,0.6121667258,-2.519404 2016,-0.1463173451\H,5.1280891084,0.4489630553,0.9558484403\H,-0.53011 58373,-2.0850037744,2.9621945124\H,-2.6209274386,1.8304882674,1.777252 3651\H,1.9044629367,3.1003304486,-1.8475478044\H,1.489256004,-1.993486 3632,-2.2440200494\H,-4.6118846654,0.167168537,0.9057465236\H,-1.74983 93357,-1.9341108742,-2.7089548312\H,2.2217131238,-1.3036719123,1.80925 1431\H,3.8032215148,1.5280694013,-0.5718802666\H,4.4704239381,-0.81581 22824,1.9111186717\\Version=ES64L-G16RevA.03\State=1-A\HF=-1196.075102 2\RMSD=4.099e-09\RMSF=1.615e-05\Dipole=3.8676446,-0.1454225,1.0968391\ Quadrupole=27.0308876,-22.9911426,-4.0397449,7.4604281,4.2956757,-9.85 03752\PG=C01 [X(C11H18N3O8)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 4 days 22 hours 52 minutes 3.4 seconds. Elapsed time: 0 days 7 hours 26 minutes 8.9 seconds. File lengths (MBytes): RWF= 566 Int= 0 D2E= 0 Chk= 65 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 13 22:41:45 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,36=2,70=2,71=2,74=-58,116=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; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=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: "chk.chk" ------ TETXHB ------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,3.1312164479,0.1252669098,0.6983384615 C,0,-0.7738826922,-1.29141184,-1.2049067794 C,0,-3.287012078,0.9599629722,-0.2987243803 C,0,0.7766152325,-0.4736484297,0.5225149724 C,0,-0.312929028,-0.7370418787,1.5713649377 C,0,-1.6757647438,-0.6351825056,0.8696537426 C,0,-1.9026548239,0.7939858809,0.3338147769 C,0,-0.7880398802,1.0177571392,-0.6971541088 C,0,0.5706991611,0.9496198035,-0.003969237 C,0,1.7172791005,1.4298543627,-0.8766471525 C,0,0.6115751526,-1.5218150976,-0.5897313912 N,0,2.9795564705,1.0631169415,-0.229394195 N,0,2.0845484034,-0.5676797287,1.1353048906 N,0,4.3374829264,-0.1156202821,1.2053596265 O,0,-1.7505635435,-1.5420937296,-0.2254598411 O,0,-0.8962330028,0.0165804929,-1.7057992736 O,0,-0.9438738856,-2.1615783595,-2.2369292402 O,0,-0.0706589182,-2.0094387212,2.1258696441 O,0,-1.7561005379,1.7436157461,1.362065327 O,0,1.6463657951,2.8197095959,-0.9695584842 O,0,1.646327206,-1.3818599736,-1.5224982252 O,0,-4.2737389333,1.0414559497,0.7136856649 H,0,-3.496936768,0.15777705,-1.00352687 H,0,-3.3066341027,1.9097828862,-0.8341437242 H,0,-0.2558103404,0.0365020895,2.3380480631 H,0,-2.4627542776,-0.925905838,1.5644843204 H,0,-0.9115645812,1.9764072938,-1.1966924457 H,0,0.5409283131,1.6267442198,0.850708003 H,0,1.6867761436,0.9696074189,-1.8623464697 H,0,0.6121667258,-2.5194042016,-0.1463173451 H,0,5.1280891084,0.4489630553,0.9558484403 H,0,-0.5301158373,-2.0850037744,2.9621945124 H,0,-2.6209274386,1.8304882674,1.7772523651 H,0,1.9044629367,3.1003304486,-1.8475478044 H,0,1.489256004,-1.9934863632,-2.2440200494 H,0,-4.6118846654,0.167168537,0.9057465236 H,0,-1.7498393357,-1.9341108742,-2.7089548312 H,0,2.2217131238,-1.3036719123,1.809251431 H,0,3.8032215148,1.5280694013,-0.5718802666 H,0,4.4704239381,-0.8158122824,1.9111186717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3279 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.3291 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3305 calculate D2E/DX2 analytically ! ! R4 R(2,11) 1.5333 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.4057 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.406 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.531 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.4161 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0883 calculate D2E/DX2 analytically ! ! R11 R(3,24) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.5351 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.5314 calculate D2E/DX2 analytically ! ! R14 R(4,11) 1.5372 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.4474 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.5363 calculate D2E/DX2 analytically ! ! R17 R(5,18) 1.409 calculate D2E/DX2 analytically ! ! R18 R(5,25) 1.0906 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.5431 calculate D2E/DX2 analytically ! ! R20 R(6,15) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(6,26) 1.0893 calculate D2E/DX2 analytically ! ! R22 R(7,8) 1.5347 calculate D2E/DX2 analytically ! ! R23 R(7,19) 1.4073 calculate D2E/DX2 analytically ! ! R24 R(8,9) 1.5269 calculate D2E/DX2 analytically ! ! R25 R(8,16) 1.4253 calculate D2E/DX2 analytically ! ! R26 R(8,27) 1.088 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.5188 calculate D2E/DX2 analytically ! ! R28 R(9,28) 1.0908 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.4652 calculate D2E/DX2 analytically ! ! R30 R(10,20) 1.3948 calculate D2E/DX2 analytically ! ! R31 R(10,29) 1.0883 calculate D2E/DX2 analytically ! ! R32 R(11,21) 1.4001 calculate D2E/DX2 analytically ! ! R33 R(11,30) 1.0917 calculate D2E/DX2 analytically ! ! R34 R(12,39) 1.0059 calculate D2E/DX2 analytically ! ! R35 R(13,38) 1.0073 calculate D2E/DX2 analytically ! ! R36 R(14,31) 1.003 calculate D2E/DX2 analytically ! ! R37 R(14,40) 1.003 calculate D2E/DX2 analytically ! ! R38 R(17,37) 0.9613 calculate D2E/DX2 analytically ! ! R39 R(18,32) 0.9572 calculate D2E/DX2 analytically ! ! R40 R(19,33) 0.9633 calculate D2E/DX2 analytically ! ! R41 R(20,34) 0.9572 calculate D2E/DX2 analytically ! ! R42 R(21,35) 0.9588 calculate D2E/DX2 analytically ! ! R43 R(22,36) 0.9569 calculate D2E/DX2 analytically ! ! A1 A(12,1,13) 120.5285 calculate D2E/DX2 analytically ! ! A2 A(12,1,14) 119.846 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 119.6224 calculate D2E/DX2 analytically ! ! A4 A(11,2,15) 108.7508 calculate D2E/DX2 analytically ! ! A5 A(11,2,16) 111.184 calculate D2E/DX2 analytically ! ! A6 A(11,2,17) 108.7304 calculate D2E/DX2 analytically ! ! A7 A(15,2,16) 110.712 calculate D2E/DX2 analytically ! ! A8 A(15,2,17) 109.1258 calculate D2E/DX2 analytically ! ! A9 A(16,2,17) 108.2938 calculate D2E/DX2 analytically ! ! A10 A(7,3,22) 109.9325 calculate D2E/DX2 analytically ! ! A11 A(7,3,23) 111.2277 calculate D2E/DX2 analytically ! ! A12 A(7,3,24) 108.2724 calculate D2E/DX2 analytically ! ! A13 A(22,3,23) 111.7794 calculate D2E/DX2 analytically ! ! A14 A(22,3,24) 106.7599 calculate D2E/DX2 analytically ! ! A15 A(23,3,24) 108.6978 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 107.3925 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 107.5276 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 109.9343 calculate D2E/DX2 analytically ! ! A19 A(9,4,11) 111.748 calculate D2E/DX2 analytically ! ! A20 A(9,4,13) 109.1125 calculate D2E/DX2 analytically ! ! A21 A(11,4,13) 111.0417 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 107.8286 calculate D2E/DX2 analytically ! ! A23 A(4,5,18) 107.5658 calculate D2E/DX2 analytically ! ! A24 A(4,5,25) 108.7499 calculate D2E/DX2 analytically ! ! A25 A(6,5,18) 113.0902 calculate D2E/DX2 analytically ! ! A26 A(6,5,25) 108.6951 calculate D2E/DX2 analytically ! ! A27 A(18,5,25) 110.7848 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.5154 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 110.835 calculate D2E/DX2 analytically ! ! A30 A(5,6,26) 109.3811 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 108.3679 calculate D2E/DX2 analytically ! ! A32 A(7,6,26) 111.2504 calculate D2E/DX2 analytically ! ! A33 A(15,6,26) 106.4179 calculate D2E/DX2 analytically ! ! A34 A(3,7,6) 112.1367 calculate D2E/DX2 analytically ! ! A35 A(3,7,8) 111.3058 calculate D2E/DX2 analytically ! ! A36 A(3,7,19) 108.8364 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 105.1606 calculate D2E/DX2 analytically ! ! A38 A(6,7,19) 110.8505 calculate D2E/DX2 analytically ! ! A39 A(8,7,19) 108.4696 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 109.5613 calculate D2E/DX2 analytically ! ! A41 A(7,8,16) 108.5327 calculate D2E/DX2 analytically ! ! A42 A(7,8,27) 110.759 calculate D2E/DX2 analytically ! ! A43 A(9,8,16) 110.9459 calculate D2E/DX2 analytically ! ! A44 A(9,8,27) 110.4131 calculate D2E/DX2 analytically ! ! A45 A(16,8,27) 106.5817 calculate D2E/DX2 analytically ! ! A46 A(4,9,8) 108.4939 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 112.9471 calculate D2E/DX2 analytically ! ! A48 A(4,9,28) 108.1326 calculate D2E/DX2 analytically ! ! A49 A(8,9,10) 113.3798 calculate D2E/DX2 analytically ! ! A50 A(8,9,28) 107.6816 calculate D2E/DX2 analytically ! ! A51 A(10,9,28) 105.9336 calculate D2E/DX2 analytically ! ! A52 A(9,10,12) 108.5059 calculate D2E/DX2 analytically ! ! A53 A(9,10,20) 108.3589 calculate D2E/DX2 analytically ! ! A54 A(9,10,29) 111.4405 calculate D2E/DX2 analytically ! ! A55 A(12,10,20) 108.8232 calculate D2E/DX2 analytically ! ! A56 A(12,10,29) 108.5665 calculate D2E/DX2 analytically ! ! A57 A(20,10,29) 111.0795 calculate D2E/DX2 analytically ! ! A58 A(2,11,4) 106.5497 calculate D2E/DX2 analytically ! ! A59 A(2,11,21) 112.6732 calculate D2E/DX2 analytically ! ! A60 A(2,11,30) 107.5033 calculate D2E/DX2 analytically ! ! A61 A(4,11,21) 109.5438 calculate D2E/DX2 analytically ! ! A62 A(4,11,30) 109.2169 calculate D2E/DX2 analytically ! ! A63 A(21,11,30) 111.1944 calculate D2E/DX2 analytically ! ! A64 A(1,12,10) 125.7192 calculate D2E/DX2 analytically ! ! A65 A(1,12,39) 118.0863 calculate D2E/DX2 analytically ! ! A66 A(10,12,39) 116.0604 calculate D2E/DX2 analytically ! ! A67 A(1,13,4) 122.5836 calculate D2E/DX2 analytically ! ! A68 A(1,13,38) 119.5803 calculate D2E/DX2 analytically ! ! A69 A(4,13,38) 116.9852 calculate D2E/DX2 analytically ! ! A70 A(1,14,31) 121.193 calculate D2E/DX2 analytically ! ! A71 A(1,14,40) 120.9775 calculate D2E/DX2 analytically ! ! A72 A(31,14,40) 117.6133 calculate D2E/DX2 analytically ! ! A73 A(2,15,6) 112.6937 calculate D2E/DX2 analytically ! ! A74 A(2,16,8) 113.2516 calculate D2E/DX2 analytically ! ! A75 A(2,17,37) 109.018 calculate D2E/DX2 analytically ! ! A76 A(5,18,32) 109.4273 calculate D2E/DX2 analytically ! ! A77 A(7,19,33) 106.3966 calculate D2E/DX2 analytically ! ! A78 A(10,20,34) 109.8483 calculate D2E/DX2 analytically ! ! A79 A(11,21,35) 108.4508 calculate D2E/DX2 analytically ! ! A80 A(3,22,36) 109.7041 calculate D2E/DX2 analytically ! ! D1 D(13,1,12,10) -0.9116 calculate D2E/DX2 analytically ! ! D2 D(13,1,12,39) -176.5219 calculate D2E/DX2 analytically ! ! D3 D(14,1,12,10) 179.7409 calculate D2E/DX2 analytically ! ! D4 D(14,1,12,39) 4.1306 calculate D2E/DX2 analytically ! ! D5 D(12,1,13,4) 8.172 calculate D2E/DX2 analytically ! ! D6 D(12,1,13,38) 177.2875 calculate D2E/DX2 analytically ! ! D7 D(14,1,13,4) -172.479 calculate D2E/DX2 analytically ! ! D8 D(14,1,13,38) -3.3636 calculate D2E/DX2 analytically ! ! D9 D(12,1,14,31) 5.0613 calculate D2E/DX2 analytically ! ! D10 D(12,1,14,40) 179.5915 calculate D2E/DX2 analytically ! ! D11 D(13,1,14,31) -174.2921 calculate D2E/DX2 analytically ! ! D12 D(13,1,14,40) 0.2381 calculate D2E/DX2 analytically ! ! D13 D(15,2,11,4) -63.8873 calculate D2E/DX2 analytically ! ! D14 D(15,2,11,21) 175.9569 calculate D2E/DX2 analytically ! ! D15 D(15,2,11,30) 53.0974 calculate D2E/DX2 analytically ! ! D16 D(16,2,11,4) 58.2619 calculate D2E/DX2 analytically ! ! D17 D(16,2,11,21) -61.894 calculate D2E/DX2 analytically ! ! D18 D(16,2,11,30) 175.2465 calculate D2E/DX2 analytically ! ! D19 D(17,2,11,4) 177.3971 calculate D2E/DX2 analytically ! ! D20 D(17,2,11,21) 57.2412 calculate D2E/DX2 analytically ! ! D21 D(17,2,11,30) -65.6182 calculate D2E/DX2 analytically ! ! D22 D(11,2,15,6) 63.8989 calculate D2E/DX2 analytically ! ! D23 D(16,2,15,6) -58.5362 calculate D2E/DX2 analytically ! ! D24 D(17,2,15,6) -177.6343 calculate D2E/DX2 analytically ! ! D25 D(11,2,16,8) -62.9481 calculate D2E/DX2 analytically ! ! D26 D(15,2,16,8) 58.0565 calculate D2E/DX2 analytically ! ! D27 D(17,2,16,8) 177.6558 calculate D2E/DX2 analytically ! ! D28 D(11,2,17,37) -171.4833 calculate D2E/DX2 analytically ! ! D29 D(15,2,17,37) 70.0371 calculate D2E/DX2 analytically ! ! D30 D(16,2,17,37) -50.554 calculate D2E/DX2 analytically ! ! D31 D(22,3,7,6) 75.3001 calculate D2E/DX2 analytically ! ! D32 D(22,3,7,8) -167.2028 calculate D2E/DX2 analytically ! ! D33 D(22,3,7,19) -47.7092 calculate D2E/DX2 analytically ! ! D34 D(23,3,7,6) -49.0511 calculate D2E/DX2 analytically ! ! D35 D(23,3,7,8) 68.4459 calculate D2E/DX2 analytically ! ! D36 D(23,3,7,19) -172.0604 calculate D2E/DX2 analytically ! ! D37 D(24,3,7,6) -168.4197 calculate D2E/DX2 analytically ! ! D38 D(24,3,7,8) -50.9226 calculate D2E/DX2 analytically ! ! D39 D(24,3,7,19) 68.571 calculate D2E/DX2 analytically ! ! D40 D(7,3,22,36) -91.4639 calculate D2E/DX2 analytically ! ! D41 D(23,3,22,36) 32.5674 calculate D2E/DX2 analytically ! ! D42 D(24,3,22,36) 151.309 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,6) 61.7885 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,18) -175.9406 calculate D2E/DX2 analytically ! ! D45 D(9,4,5,25) -55.9053 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) -58.6167 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,18) 63.6543 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,25) -176.3104 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) -179.6187 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,18) -57.3478 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,25) 62.6876 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,8) -63.1625 calculate D2E/DX2 analytically ! ! D53 D(5,4,9,10) 170.2533 calculate D2E/DX2 analytically ! ! D54 D(5,4,9,28) 53.3592 calculate D2E/DX2 analytically ! ! D55 D(11,4,9,8) 54.5306 calculate D2E/DX2 analytically ! ! D56 D(11,4,9,10) -72.0537 calculate D2E/DX2 analytically ! ! D57 D(11,4,9,28) 171.0523 calculate D2E/DX2 analytically ! ! D58 D(13,4,9,8) 177.7159 calculate D2E/DX2 analytically ! ! D59 D(13,4,9,10) 51.1317 calculate D2E/DX2 analytically ! ! D60 D(13,4,9,28) -65.7624 calculate D2E/DX2 analytically ! ! D61 D(5,4,11,2) 62.1373 calculate D2E/DX2 analytically ! ! D62 D(5,4,11,21) -175.7083 calculate D2E/DX2 analytically ! ! D63 D(5,4,11,30) -53.7023 calculate D2E/DX2 analytically ! ! D64 D(9,4,11,2) -55.4747 calculate D2E/DX2 analytically ! ! D65 D(9,4,11,21) 66.6797 calculate D2E/DX2 analytically ! ! D66 D(9,4,11,30) -171.3143 calculate D2E/DX2 analytically ! ! D67 D(13,4,11,2) -177.5589 calculate D2E/DX2 analytically ! ! D68 D(13,4,11,21) -55.4045 calculate D2E/DX2 analytically ! ! D69 D(13,4,11,30) 66.6015 calculate D2E/DX2 analytically ! ! D70 D(5,4,13,1) -150.4922 calculate D2E/DX2 analytically ! ! D71 D(5,4,13,38) 40.1271 calculate D2E/DX2 analytically ! ! D72 D(9,4,13,1) -32.9635 calculate D2E/DX2 analytically ! ! D73 D(9,4,13,38) 157.6558 calculate D2E/DX2 analytically ! ! D74 D(11,4,13,1) 90.6415 calculate D2E/DX2 analytically ! ! D75 D(11,4,13,38) -78.7391 calculate D2E/DX2 analytically ! ! D76 D(4,5,6,7) -63.4081 calculate D2E/DX2 analytically ! ! D77 D(4,5,6,15) 56.7507 calculate D2E/DX2 analytically ! ! D78 D(4,5,6,26) 173.7809 calculate D2E/DX2 analytically ! ! D79 D(18,5,6,7) 177.7921 calculate D2E/DX2 analytically ! ! D80 D(18,5,6,15) -62.049 calculate D2E/DX2 analytically ! ! D81 D(18,5,6,26) 54.9811 calculate D2E/DX2 analytically ! ! D82 D(25,5,6,7) 54.3209 calculate D2E/DX2 analytically ! ! D83 D(25,5,6,15) 174.4798 calculate D2E/DX2 analytically ! ! D84 D(25,5,6,26) -68.49 calculate D2E/DX2 analytically ! ! D85 D(4,5,18,32) 161.1351 calculate D2E/DX2 analytically ! ! D86 D(6,5,18,32) -79.9131 calculate D2E/DX2 analytically ! ! D87 D(25,5,18,32) 42.3984 calculate D2E/DX2 analytically ! ! D88 D(5,6,7,3) -176.5378 calculate D2E/DX2 analytically ! ! D89 D(5,6,7,8) 62.3558 calculate D2E/DX2 analytically ! ! D90 D(5,6,7,19) -54.6723 calculate D2E/DX2 analytically ! ! D91 D(15,6,7,3) 61.8348 calculate D2E/DX2 analytically ! ! D92 D(15,6,7,8) -59.2717 calculate D2E/DX2 analytically ! ! D93 D(15,6,7,19) -176.2998 calculate D2E/DX2 analytically ! ! D94 D(26,6,7,3) -54.8232 calculate D2E/DX2 analytically ! ! D95 D(26,6,7,8) -175.9296 calculate D2E/DX2 analytically ! ! D96 D(26,6,7,19) 67.0423 calculate D2E/DX2 analytically ! ! D97 D(5,6,15,2) -60.5835 calculate D2E/DX2 analytically ! ! D98 D(7,6,15,2) 60.8474 calculate D2E/DX2 analytically ! ! D99 D(26,6,15,2) -179.419 calculate D2E/DX2 analytically ! ! D100 D(3,7,8,9) 175.6687 calculate D2E/DX2 analytically ! ! D101 D(3,7,8,16) -63.0495 calculate D2E/DX2 analytically ! ! D102 D(3,7,8,27) 53.6272 calculate D2E/DX2 analytically ! ! D103 D(6,7,8,9) -62.6821 calculate D2E/DX2 analytically ! ! D104 D(6,7,8,16) 58.5997 calculate D2E/DX2 analytically ! ! D105 D(6,7,8,27) 175.2764 calculate D2E/DX2 analytically ! ! D106 D(19,7,8,9) 55.9571 calculate D2E/DX2 analytically ! ! D107 D(19,7,8,16) 177.2389 calculate D2E/DX2 analytically ! ! D108 D(19,7,8,27) -66.0844 calculate D2E/DX2 analytically ! ! D109 D(3,7,19,33) 35.9899 calculate D2E/DX2 analytically ! ! D110 D(6,7,19,33) -87.7877 calculate D2E/DX2 analytically ! ! D111 D(8,7,19,33) 157.2347 calculate D2E/DX2 analytically ! ! D112 D(7,8,9,4) 65.1879 calculate D2E/DX2 analytically ! ! D113 D(7,8,9,10) -168.4785 calculate D2E/DX2 analytically ! ! D114 D(7,8,9,28) -51.624 calculate D2E/DX2 analytically ! ! D115 D(16,8,9,4) -54.6266 calculate D2E/DX2 analytically ! ! D116 D(16,8,9,10) 71.7071 calculate D2E/DX2 analytically ! ! D117 D(16,8,9,28) -171.4385 calculate D2E/DX2 analytically ! ! D118 D(27,8,9,4) -172.5639 calculate D2E/DX2 analytically ! ! D119 D(27,8,9,10) -46.2303 calculate D2E/DX2 analytically ! ! D120 D(27,8,9,28) 70.6242 calculate D2E/DX2 analytically ! ! D121 D(7,8,16,2) -59.8722 calculate D2E/DX2 analytically ! ! D122 D(9,8,16,2) 60.5543 calculate D2E/DX2 analytically ! ! D123 D(27,8,16,2) -179.2039 calculate D2E/DX2 analytically ! ! D124 D(4,9,10,12) -44.3843 calculate D2E/DX2 analytically ! ! D125 D(4,9,10,20) -162.3904 calculate D2E/DX2 analytically ! ! D126 D(4,9,10,29) 75.0994 calculate D2E/DX2 analytically ! ! D127 D(8,9,10,12) -168.3235 calculate D2E/DX2 analytically ! ! D128 D(8,9,10,20) 73.6704 calculate D2E/DX2 analytically ! ! D129 D(8,9,10,29) -48.8398 calculate D2E/DX2 analytically ! ! D130 D(28,9,10,12) 73.8018 calculate D2E/DX2 analytically ! ! D131 D(28,9,10,20) -44.2043 calculate D2E/DX2 analytically ! ! D132 D(28,9,10,29) -166.7145 calculate D2E/DX2 analytically ! ! D133 D(9,10,12,1) 19.9222 calculate D2E/DX2 analytically ! ! D134 D(9,10,12,39) -164.3887 calculate D2E/DX2 analytically ! ! D135 D(20,10,12,1) 137.6329 calculate D2E/DX2 analytically ! ! D136 D(20,10,12,39) -46.6781 calculate D2E/DX2 analytically ! ! D137 D(29,10,12,1) -101.3467 calculate D2E/DX2 analytically ! ! D138 D(29,10,12,39) 74.3424 calculate D2E/DX2 analytically ! ! D139 D(9,10,20,34) -143.3616 calculate D2E/DX2 analytically ! ! D140 D(12,10,20,34) 98.8346 calculate D2E/DX2 analytically ! ! D141 D(29,10,20,34) -20.632 calculate D2E/DX2 analytically ! ! D142 D(2,11,21,35) -57.0498 calculate D2E/DX2 analytically ! ! D143 D(4,11,21,35) -175.466 calculate D2E/DX2 analytically ! ! D144 D(30,11,21,35) 63.72 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 3.131216 0.125267 0.698338 2 6 0 -0.773883 -1.291412 -1.204907 3 6 0 -3.287012 0.959963 -0.298724 4 6 0 0.776615 -0.473648 0.522515 5 6 0 -0.312929 -0.737042 1.571365 6 6 0 -1.675765 -0.635183 0.869654 7 6 0 -1.902655 0.793986 0.333815 8 6 0 -0.788040 1.017757 -0.697154 9 6 0 0.570699 0.949620 -0.003969 10 6 0 1.717279 1.429854 -0.876647 11 6 0 0.611575 -1.521815 -0.589731 12 7 0 2.979556 1.063117 -0.229394 13 7 0 2.084548 -0.567680 1.135305 14 7 0 4.337483 -0.115620 1.205360 15 8 0 -1.750564 -1.542094 -0.225460 16 8 0 -0.896233 0.016580 -1.705799 17 8 0 -0.943874 -2.161578 -2.236929 18 8 0 -0.070659 -2.009439 2.125870 19 8 0 -1.756101 1.743616 1.362065 20 8 0 1.646366 2.819710 -0.969558 21 8 0 1.646327 -1.381860 -1.522498 22 8 0 -4.273739 1.041456 0.713686 23 1 0 -3.496937 0.157777 -1.003527 24 1 0 -3.306634 1.909783 -0.834144 25 1 0 -0.255810 0.036502 2.338048 26 1 0 -2.462754 -0.925906 1.564484 27 1 0 -0.911565 1.976407 -1.196692 28 1 0 0.540928 1.626744 0.850708 29 1 0 1.686776 0.969607 -1.862346 30 1 0 0.612167 -2.519404 -0.146317 31 1 0 5.128089 0.448963 0.955848 32 1 0 -0.530116 -2.085004 2.962195 33 1 0 -2.620927 1.830488 1.777252 34 1 0 1.904463 3.100330 -1.847548 35 1 0 1.489256 -1.993486 -2.244020 36 1 0 -4.611885 0.167169 0.905747 37 1 0 -1.749839 -1.934111 -2.708955 38 1 0 2.221713 -1.303672 1.809251 39 1 0 3.803222 1.528069 -0.571880 40 1 0 4.470424 -0.815812 1.911119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.569368 0.000000 3 C 6.548627 3.493662 0.000000 4 C 2.435931 2.461050 4.386655 0.000000 5 C 3.656212 2.868360 3.901568 1.535112 0.000000 6 C 4.869774 2.355383 2.550630 2.482089 1.536260 7 C 5.091161 2.826778 1.531045 2.970016 2.530376 8 C 4.254939 2.364376 2.531195 2.481941 2.907100 9 C 2.780116 2.876174 3.868969 1.531431 2.471296 10 C 2.486312 3.703908 5.059419 2.542799 3.848369 11 C 3.274232 1.533304 4.630647 1.537200 2.478087 12 N 1.327875 4.536930 6.267801 2.789259 4.162183 13 N 1.329146 3.764440 5.765743 1.447426 2.442689 14 N 1.330480 5.772168 7.845513 3.643383 4.706002 15 O 5.240732 1.405725 2.937061 2.843884 2.437926 16 O 4.691699 1.405954 2.930129 2.829157 3.412916 17 O 5.518317 1.360572 4.357861 3.663840 4.114669 18 O 4.104488 3.479103 5.004091 2.376399 1.408958 19 O 5.190901 4.094568 2.390821 3.469258 2.877536 20 O 3.499526 4.776433 5.314781 3.718730 4.790158 21 O 3.067319 2.442634 5.596391 2.400693 3.718395 22 O 7.461434 4.623014 1.416067 5.276188 4.425685 23 H 6.843232 3.091234 1.088263 4.581566 4.191500 24 H 6.854117 4.098773 1.090512 4.918759 4.664164 25 H 3.764104 3.818937 4.122321 2.149957 1.090613 26 H 5.757402 3.264262 2.776229 3.432747 2.158116 27 H 4.833419 3.270729 2.735371 3.436335 3.922157 28 H 2.997873 3.803934 4.052027 2.138904 2.614556 29 H 3.058828 3.405771 5.213787 2.932396 4.324563 30 H 3.748778 2.133005 5.228080 2.158587 2.642546 31 H 2.039262 6.521583 8.523438 4.469263 5.602691 32 H 4.838977 4.248993 5.244606 3.202507 1.948994 33 H 6.095818 4.695861 2.347587 4.292634 3.458534 34 H 4.103348 5.184006 5.825070 4.434249 5.597430 35 H 3.980279 2.587366 5.943044 3.235967 4.402691 36 H 7.745992 4.616554 1.958203 5.439986 4.443159 37 H 6.298840 1.904656 4.067896 4.354115 4.671062 38 H 2.025633 4.249576 6.317726 2.105454 2.608078 39 H 2.008208 5.412955 7.118200 3.790108 5.164003 40 H 2.037141 6.118706 8.259213 3.961000 4.796051 6 7 8 9 10 6 C 0.000000 7 C 1.543089 0.000000 8 C 2.444412 1.534711 0.000000 9 C 2.884686 2.501160 1.526866 0.000000 10 C 4.338973 3.869557 2.545322 1.518828 0.000000 11 C 2.854443 3.540794 2.901705 2.540232 3.165005 12 N 5.075839 4.921953 3.796793 2.422043 1.465188 13 N 3.770289 4.288859 3.758095 2.427320 2.858842 14 N 6.044981 6.366026 5.583465 4.097057 3.686287 15 O 1.423853 2.406904 2.775209 3.412617 4.613291 16 O 2.768650 2.403595 1.425281 2.432833 3.084685 17 O 3.537853 4.032784 3.536010 4.118203 4.672311 18 O 2.458256 3.798271 4.200954 3.701835 4.903118 19 O 2.430556 1.407329 2.388388 2.812557 4.144230 20 O 5.133764 4.289276 3.040981 2.363611 1.394761 21 O 4.161275 4.558012 3.516461 2.983070 2.885809 22 O 3.095951 2.414039 3.760469 4.898167 6.210661 23 H 2.730249 2.176001 2.858593 4.262839 5.368643 24 H 3.469800 2.140161 2.675405 4.079806 5.046964 25 H 2.150259 2.702375 3.233973 2.646119 4.021042 26 H 1.089340 2.187758 3.420161 3.896086 5.383438 27 H 3.416751 2.173208 1.088029 2.161941 2.704065 28 H 3.167081 2.632824 2.129061 1.090806 2.099124 29 H 4.620158 4.211648 2.735819 2.167855 1.088283 30 H 3.133228 4.187291 3.843893 3.472191 4.165489 31 H 6.890227 7.066635 6.168997 4.684198 3.994222 32 H 2.791634 4.132895 4.804631 4.383932 5.669367 33 H 2.792239 1.916707 3.184760 3.759676 5.101346 34 H 5.844251 4.956986 3.593061 3.131016 1.941179 35 H 4.642985 5.091198 4.080007 3.810964 3.693368 36 H 3.043989 2.839002 4.232562 5.319679 6.695492 37 H 3.807774 4.089537 3.699449 4.584512 5.166674 38 H 4.064487 4.856696 4.552990 3.330306 3.865316 39 H 6.064402 5.823761 4.621233 3.332616 2.110376 40 H 6.236418 6.759842 6.149513 4.689581 4.516023 11 12 13 14 15 11 C 0.000000 12 N 3.524068 0.000000 13 N 2.460848 2.307150 0.000000 14 N 4.368309 2.300414 2.298908 0.000000 15 O 2.390147 5.400109 4.184405 6.414544 0.000000 16 O 2.426057 4.277471 4.159121 5.990334 2.313169 17 O 2.354141 5.460967 4.804562 6.627822 2.254001 18 O 2.842131 4.928659 2.775753 4.885243 2.927327 19 O 4.480897 5.042050 4.488217 6.372839 3.649131 20 O 4.479274 2.326125 4.012089 4.537460 5.578364 21 O 1.400126 3.070428 2.814044 4.035702 3.639622 22 O 5.668822 7.314381 6.572283 8.702512 3.731372 23 H 4.457816 6.585126 6.021118 8.144449 2.558274 24 H 5.214208 6.371715 6.251512 8.166661 3.835010 25 H 3.428207 4.255972 2.699797 4.733336 3.361224 26 H 3.800954 6.065720 4.581537 6.857752 2.022573 27 H 3.863407 4.112249 4.570261 6.139946 3.745272 28 H 3.463132 2.726023 2.698009 4.192307 4.055935 29 H 2.997131 2.084840 3.392254 4.196997 4.561068 30 H 1.091696 4.294868 2.760379 4.634996 2.558104 31 H 5.164463 2.529462 3.213862 1.003030 7.257800 32 H 3.773171 5.693391 3.532176 5.537008 3.456210 33 H 5.223947 5.998409 5.320226 7.248026 4.017798 34 H 4.961642 2.815046 4.731188 5.057882 6.127193 35 H 1.931183 3.952535 3.715795 4.851494 3.843796 36 H 5.689785 7.727952 6.740543 8.958846 3.519711 37 H 3.199590 6.123625 5.598928 7.462189 2.514244 38 H 2.897456 3.214357 1.007324 2.500527 4.469438 39 H 4.414603 1.005933 3.203199 2.479059 6.355347 40 H 4.652247 3.214787 2.521083 1.003014 6.617638 16 17 18 19 20 16 O 0.000000 17 O 2.242486 0.000000 18 O 4.412257 4.451928 0.000000 19 O 3.624061 5.372431 4.184439 0.000000 20 O 3.855437 5.755762 5.987531 4.262772 0.000000 21 O 2.907550 2.797769 4.080746 5.446634 4.237798 22 O 4.279232 5.482113 5.382202 2.692940 6.406492 23 H 2.697551 3.663171 5.121457 3.337877 5.791425 24 H 3.186539 4.911866 5.881625 2.693529 5.037709 25 H 4.094294 5.122051 2.065230 2.473388 4.722794 26 H 3.746602 4.276053 2.685390 2.768877 6.110309 27 H 2.024931 4.266856 5.256758 2.704565 2.702916 28 H 3.345712 5.107791 3.901526 2.356159 2.441010 29 H 2.757663 4.106697 5.279125 4.780096 2.054649 30 H 3.337435 2.630582 2.426757 5.104630 5.500312 31 H 6.600286 7.340129 5.868532 7.016638 4.631418 32 H 5.132335 5.216124 0.957209 4.326867 6.652215 33 H 4.289112 5.904469 4.622818 0.963251 5.170427 34 H 4.168154 5.996026 6.767488 5.053911 0.957198 35 H 3.165534 2.438940 4.639992 6.123898 4.981545 36 H 4.544108 5.362255 5.181607 3.293769 7.051131 37 H 2.353755 0.961317 5.118676 5.486248 6.095779 38 H 4.880598 5.208505 2.419364 5.030799 5.005505 39 H 5.065101 6.238654 5.899048 5.890048 2.545292 40 H 6.525027 6.952123 4.700244 6.754387 5.430527 21 22 23 24 25 21 O 0.000000 22 O 6.776442 0.000000 23 H 5.393791 2.081617 0.000000 24 H 5.986699 2.021153 1.770432 0.000000 25 H 4.531412 4.448847 4.656794 4.783253 0.000000 26 H 5.159642 2.806071 2.972976 3.808764 2.528879 27 H 4.234019 3.978429 3.166840 2.423270 4.085050 28 H 3.988197 4.852047 4.679787 4.209819 2.318586 29 H 2.376243 6.493754 5.316721 5.184137 4.720979 30 H 2.063339 6.106669 4.978638 5.953806 3.668530 31 H 4.649385 9.423591 8.849577 8.745434 5.573775 32 H 5.034261 5.370778 5.436822 6.170864 2.228360 33 H 6.278296 2.117907 3.361263 2.701087 3.021036 34 H 4.501369 6.997790 6.208551 5.440581 5.618989 35 H 0.958828 7.153391 5.570357 6.342225 5.306737 36 H 6.889200 0.956874 2.211000 2.787042 4.587368 37 H 3.639589 5.190235 3.215094 4.551269 5.620291 38 H 3.381973 6.992195 6.538388 6.919281 2.865975 39 H 3.744804 8.193092 7.440184 7.124923 5.212312 40 H 4.481703 9.019073 8.539430 8.686079 4.821410 26 27 28 29 30 26 H 0.000000 27 H 4.295778 0.000000 28 H 4.005947 2.534531 0.000000 29 H 5.705676 2.864981 3.017526 0.000000 30 H 3.862799 4.861827 4.264936 4.033949 0.000000 31 H 7.738321 6.591201 4.737116 4.478385 5.515390 32 H 2.651828 5.825539 4.402566 6.125476 3.340114 33 H 2.769115 3.433302 3.301110 5.704744 5.751051 34 H 6.850192 3.101101 3.363223 2.141865 6.012124 35 H 5.591316 4.756142 4.856206 2.994096 2.333716 36 H 2.499502 4.624496 5.355826 6.926715 5.967849 37 H 4.448259 4.275722 5.531592 4.578062 3.533943 38 H 4.706044 5.441695 3.511578 4.351389 2.809429 39 H 7.060347 4.777092 3.560344 2.540969 5.171651 40 H 6.942711 6.813280 4.746735 5.017515 4.692698 31 32 33 34 35 31 H 0.000000 32 H 6.516264 0.000000 33 H 7.913948 4.594198 0.000000 34 H 5.027976 7.479872 5.935557 0.000000 35 H 5.426401 5.584882 6.905579 5.126066 0.000000 36 H 9.744178 5.095301 2.736798 7.658123 7.198151 37 H 8.149584 5.802795 5.920900 6.280251 3.272832 38 H 3.499578 3.084205 5.768462 5.733068 4.176284 39 H 2.292095 6.657462 6.846866 2.775719 4.533414 40 H 1.716019 5.265074 7.570211 6.003991 5.247805 36 37 38 39 40 36 H 0.000000 37 H 5.066828 0.000000 38 H 7.048245 6.048543 0.000000 39 H 8.651557 6.884059 4.023645 0.000000 40 H 9.190503 7.828624 2.303277 3.479113 0.000000 Stoichiometry C11H18N3O8(1+) Framework group C1[X(C11H18N3O8)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113743 0.172538 -0.638892 2 6 0 0.823539 -1.320897 1.134967 3 6 0 3.321325 0.967040 0.279349 4 6 0 -0.756669 -0.432432 -0.529466 5 6 0 0.314209 -0.651596 -1.607314 6 6 0 1.689180 -0.578601 -0.925977 7 6 0 1.926022 0.827097 -0.335178 8 6 0 0.829747 1.007409 0.723598 9 6 0 -0.540965 0.967754 0.052111 10 6 0 -1.671869 1.410885 0.963993 11 6 0 -0.572587 -1.525934 0.535124 12 7 0 -2.945452 1.071007 0.324270 13 7 0 -2.075184 -0.501289 -1.122609 14 7 0 -4.328814 -0.047418 -1.134270 15 8 0 1.782793 -1.530285 0.128959 16 8 0 0.955195 -0.034849 1.687645 17 8 0 1.011239 -2.233212 2.126737 18 8 0 0.061727 -1.899886 -2.209965 19 8 0 1.761854 1.818657 -1.320283 20 8 0 -1.598762 2.795691 1.113415 21 8 0 -1.590767 -1.425252 1.490909 22 8 0 4.290183 1.090914 -0.745939 23 1 0 3.543243 0.136279 0.946362 24 1 0 3.350725 1.893757 0.853412 25 1 0 0.243976 0.153172 -2.340016 26 1 0 2.463746 -0.839902 -1.645999 27 1 0 0.962408 1.944475 1.260362 28 1 0 -0.525904 1.679875 -0.774033 29 1 0 -1.624278 0.910019 1.928994 30 1 0 -0.581366 -2.504202 0.050651 31 1 0 -5.114690 0.506040 -0.847650 32 1 0 0.506418 -1.940429 -3.056638 33 1 0 2.619305 1.923009 -1.746595 34 1 0 -1.841309 3.039442 2.006715 35 1 0 -1.421323 -2.066331 2.183483 36 1 0 4.624548 0.225486 -0.980123 37 1 0 1.825451 -2.025334 2.593616 38 1 0 -2.224449 -1.208635 -1.824096 39 1 0 -3.762793 1.521041 0.700203 40 1 0 -4.474398 -0.717669 -1.866121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4739973 0.2593918 0.2427382 Standard basis: def2TZVPP (5D, 7F) There are 1062 symmetry adapted cartesian basis functions of A symmetry. There are 934 symmetry adapted basis functions of A symmetry. 934 basis functions, 1428 primitive gaussians, 1062 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2279.1427817511 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2279.1030279259 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : AceticAcid, Eps= 6.252800 Eps(inf)= 1.882384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55317 LenP2D= 114194. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 934 RedAO= T EigKep= 8.28D-06 NBF= 934 NBsUse= 934 1.00D-06 EigRej= -1.00D+00 NBFU= 934 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17919408. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2444. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2429 2163. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2444. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2374 1597. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -1196.07510216 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 934 NBasis= 934 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 934 NOA= 84 NOB= 84 NVA= 850 NVB= 850 **** Warning!!: The largest alpha MO coefficient is 0.52225929D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 6.2528, EpsInf= 1.8824) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 61426 LenP2D= 171358. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.38D-12 3.33D-08 XBig12= 1.90D+01 7.77D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.38D-12 3.33D-08 XBig12= 1.25D-01 1.35D-01. 3 vectors produced by pass 2 Test12= 2.38D-12 3.33D-08 XBig12= 1.83D-03 1.62D-02. 3 vectors produced by pass 3 Test12= 2.38D-12 3.33D-08 XBig12= 2.16D-05 9.23D-04. 3 vectors produced by pass 4 Test12= 2.38D-12 3.33D-08 XBig12= 2.27D-07 5.79D-05. 3 vectors produced by pass 5 Test12= 2.38D-12 3.33D-08 XBig12= 2.25D-09 6.83D-06. 3 vectors produced by pass 6 Test12= 2.38D-12 3.33D-08 XBig12= 2.23D-11 7.22D-07. 3 vectors produced by pass 7 Test12= 2.38D-12 3.33D-08 XBig12= 2.69D-13 8.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 31.4773 Anisotropy = 136.9842 XX= -9.1125 YX= 14.3373 ZX= -16.6043 XY= 12.4216 YY= 53.4101 ZY= -68.2204 XZ= -17.9211 YZ= -66.6971 ZZ= 50.1345 Eigenvalues: -17.5214 -10.8468 122.8002 2 C Isotropic = 75.1710 Anisotropy = 11.7636 XX= 71.9139 YX= -8.1334 ZX= -3.4448 XY= -1.5102 YY= 76.9588 ZY= 2.9509 XZ= -11.7950 YZ= -5.3183 ZZ= 76.6403 Eigenvalues: 64.5739 77.9257 83.0134 3 C Isotropic = 120.9904 Anisotropy = 50.5075 XX= 140.8620 YX= 4.0488 ZX= -16.6300 XY= 4.0726 YY= 94.1177 ZY= 6.3578 XZ= -21.6932 YZ= 8.8289 ZZ= 127.9914 Eigenvalues: 90.9637 117.3454 154.6621 4 C Isotropic = 128.5700 Anisotropy = 21.4845 XX= 139.4732 YX= 1.0764 ZX= 8.3201 XY= 3.6278 YY= 119.0630 ZY= -2.9707 XZ= 6.3229 YZ= -5.1064 ZZ= 127.1737 Eigenvalues: 116.1940 126.6229 142.8930 5 C Isotropic = 112.8382 Anisotropy = 39.6427 XX= 107.8428 YX= -3.0438 ZX= -2.9036 XY= -3.4665 YY= 130.5341 ZY= 19.8926 XZ= 0.4065 YZ= 16.0751 ZZ= 100.1376 Eigenvalues: 91.7865 107.4614 139.2667 6 C Isotropic = 108.6112 Anisotropy = 41.0663 XX= 95.5531 YX= 4.2959 ZX= 3.3791 XY= 0.2927 YY= 118.0631 ZY= -29.7497 XZ= 8.8271 YZ= -11.2730 ZZ= 112.2172 Eigenvalues: 88.7980 101.0468 135.9887 7 C Isotropic = 116.9415 Anisotropy = 44.6086 XX= 108.7947 YX= -9.2151 ZX= 15.8961 XY= -2.8855 YY= 119.9914 ZY= -15.0639 XZ= 10.6031 YZ= -26.0771 ZZ= 122.0385 Eigenvalues: 97.2948 106.8492 146.6806 8 C Isotropic = 110.9232 Anisotropy = 50.2250 XX= 100.6381 YX= 4.9687 ZX= -5.5063 XY= -0.2894 YY= 116.4694 ZY= -26.4080 XZ= -4.3881 YZ= -29.0592 ZZ= 115.6621 Eigenvalues: 88.0374 100.3257 144.4066 9 C Isotropic = 147.8673 Anisotropy = 14.6498 XX= 140.6182 YX= -2.5102 ZX= -12.3487 XY= -5.2885 YY= 149.3400 ZY= -1.9398 XZ= -4.1268 YZ= -2.0741 ZZ= 153.6438 Eigenvalues: 135.2641 150.7040 157.6339 10 C Isotropic = 110.1720 Anisotropy = 36.2905 XX= 114.2101 YX= 0.8003 ZX= 3.0758 XY= 6.2019 YY= 133.5106 ZY= 4.7930 XZ= 6.1790 YZ= 0.6616 ZZ= 82.7953 Eigenvalues: 82.0330 114.1173 134.3657 11 C Isotropic = 116.4504 Anisotropy = 44.4285 XX= 130.7292 YX= -8.1214 ZX= -22.5144 XY= -9.5599 YY= 98.1980 ZY= 7.2702 XZ= -12.1058 YZ= 5.1182 ZZ= 120.4240 Eigenvalues: 95.7578 107.5240 146.0694 12 N Isotropic = 145.5525 Anisotropy = 78.3865 XX= 98.9574 YX= 22.6413 ZX= 14.1330 XY= 16.5851 YY= 191.6497 ZY= 18.6641 XZ= 22.8255 YZ= -5.0580 ZZ= 146.0506 Eigenvalues: 89.8865 148.9609 197.8102 13 N Isotropic = 162.6695 Anisotropy = 48.5945 XX= 167.6832 YX= -24.9546 ZX= -22.7662 XY= -34.8716 YY= 160.7146 ZY= -41.1872 XZ= -25.0483 YZ= -20.9270 ZZ= 159.6108 Eigenvalues: 105.6926 187.2501 195.0659 14 N Isotropic = 183.5842 Anisotropy = 85.6771 XX= 223.4515 YX= 21.6536 ZX= 31.3935 XY= 19.3450 YY= 156.3896 ZY= -19.6340 XZ= 34.8722 YZ= -20.6950 ZZ= 170.9113 Eigenvalues: 128.1451 181.9051 240.7022 15 O Isotropic = 227.7260 Anisotropy = 102.3497 XX= 261.0375 YX= 9.2603 ZX= -65.5736 XY= -17.8095 YY= 207.1837 ZY= 15.9269 XZ= -36.3768 YZ= 19.8395 ZZ= 214.9568 Eigenvalues: 176.5191 210.6997 295.9591 16 O Isotropic = 244.2709 Anisotropy = 77.8404 XX= 220.7188 YX= 29.1082 ZX= -15.6529 XY= 1.3666 YY= 271.7393 ZY= 29.7398 XZ= 6.3079 YZ= 41.0022 ZZ= 240.3545 Eigenvalues: 206.1715 230.4766 296.1645 17 O Isotropic = 236.2615 Anisotropy = 80.5126 XX= 203.7683 YX= -23.7571 ZX= 26.9126 XY= -18.2300 YY= 253.7512 ZY= -28.3245 XZ= 22.3326 YZ= -22.3814 ZZ= 251.2652 Eigenvalues: 191.4680 227.3800 289.9366 18 O Isotropic = 306.0591 Anisotropy = 85.9342 XX= 297.4566 YX= -16.0750 ZX= -49.8485 XY= 12.1858 YY= 288.7747 ZY= 16.0713 XZ= -32.5196 YZ= 22.5775 ZZ= 331.9458 Eigenvalues: 265.8723 288.9563 363.3485 19 O Isotropic = 291.5997 Anisotropy = 47.3757 XX= 302.5928 YX= 13.6417 ZX= -14.0398 XY= 10.3731 YY= 310.4874 ZY= -26.0646 XZ= -11.6265 YZ= 6.1355 ZZ= 261.7189 Eigenvalues: 257.2273 294.3883 323.1835 20 O Isotropic = 272.9147 Anisotropy = 58.8117 XX= 251.6132 YX= -12.0592 ZX= 5.3250 XY= -2.7748 YY= 310.7898 ZY= 9.5701 XZ= 5.2572 YZ= 1.4082 ZZ= 256.3411 Eigenvalues: 246.8548 259.7667 312.1225 21 O Isotropic = 306.3359 Anisotropy = 54.2232 XX= 286.0059 YX= -7.9700 ZX= 16.2224 XY= -19.8361 YY= 299.0623 ZY= -11.2378 XZ= -13.3307 YZ= -24.9463 ZZ= 333.9394 Eigenvalues: 275.7418 300.7811 342.4847 22 O Isotropic = 329.7359 Anisotropy = 61.3211 XX= 307.8206 YX= -8.7611 ZX= 2.8225 XY= -25.5750 YY= 353.0649 ZY= 29.8493 XZ= -17.5772 YZ= 12.2768 ZZ= 328.3221 Eigenvalues: 302.0395 316.5515 370.6166 23 H Isotropic = 26.9369 Anisotropy = 5.4464 XX= 29.8681 YX= 2.1222 ZX= -0.5401 XY= 0.9017 YY= 23.9139 ZY= -3.3070 XZ= 0.5742 YZ= -3.6907 ZZ= 27.0287 Eigenvalues: 21.4458 28.7970 30.5678 24 H Isotropic = 28.2294 Anisotropy = 6.0862 XX= 29.6003 YX= 1.4034 ZX= -1.3774 XY= 2.9790 YY= 26.2104 ZY= 3.8595 XZ= -0.8446 YZ= 5.0672 ZZ= 28.8773 Eigenvalues: 22.1022 30.2991 32.2868 25 H Isotropic = 27.2097 Anisotropy = 4.2725 XX= 24.0455 YX= 2.6449 ZX= 0.7313 XY= 1.8841 YY= 29.1265 ZY= -0.9325 XZ= 0.6589 YZ= 1.1002 ZZ= 28.4569 Eigenvalues: 23.1107 28.4603 30.0580 26 H Isotropic = 27.7492 Anisotropy = 5.6550 XX= 29.2880 YX= 0.2416 ZX= -2.7755 XY= 1.3399 YY= 25.9764 ZY= 0.4939 XZ= -2.8169 YZ= 0.6723 ZZ= 27.9833 Eigenvalues: 24.9117 26.8168 31.5192 27 H Isotropic = 27.5644 Anisotropy = 5.0505 XX= 27.8446 YX= 0.1317 ZX= 0.8454 XY= 0.7896 YY= 29.8972 ZY= 2.9579 XZ= 0.1442 YZ= 1.6681 ZZ= 24.9514 Eigenvalues: 24.0158 27.7460 30.9314 28 H Isotropic = 29.3728 Anisotropy = 4.5648 XX= 30.2221 YX= 0.0367 ZX= -2.2827 XY= -1.6109 YY= 29.7264 ZY= -2.8620 XZ= -1.9393 YZ= -3.2707 ZZ= 28.1699 Eigenvalues: 24.9051 30.7973 32.4160 29 H Isotropic = 25.8234 Anisotropy = 4.2313 XX= 22.9963 YX= -1.6048 ZX= -0.2275 XY= -0.7899 YY= 28.1120 ZY= -1.5233 XZ= -0.7657 YZ= -0.2663 ZZ= 26.3619 Eigenvalues: 22.6038 26.2221 28.6443 30 H Isotropic = 27.4706 Anisotropy = 4.7360 XX= 25.3617 YX= -1.1214 ZX= -2.8754 XY= 0.6120 YY= 29.0943 ZY= 1.1551 XZ= -2.4311 YZ= 1.4388 ZZ= 27.9558 Eigenvalues: 23.6626 28.1213 30.6279 31 H Isotropic = 26.9698 Anisotropy = 13.8489 XX= 34.6677 YX= -5.5137 ZX= -1.0662 XY= -3.1059 YY= 23.9048 ZY= 2.5116 XZ= 1.3763 YZ= 1.6474 ZZ= 22.3370 Eigenvalues: 20.3413 24.3658 36.2025 32 H Isotropic = 30.1591 Anisotropy = 23.4635 XX= 25.0487 YX= 0.5865 ZX= -8.6090 XY= -0.5627 YY= 24.3590 ZY= 5.6508 XZ= -7.7891 YZ= 5.6727 ZZ= 41.0696 Eigenvalues: 20.0647 24.6111 45.8014 33 H Isotropic = 28.4130 Anisotropy = 21.0170 XX= 37.6124 YX= 2.1404 ZX= -7.3685 XY= 3.5597 YY= 21.2194 ZY= -5.5531 XZ= -6.8702 YZ= -6.7049 ZZ= 26.4074 Eigenvalues: 17.0104 25.8043 42.4244 34 H Isotropic = 28.7375 Anisotropy = 21.1828 XX= 21.6033 YX= -1.8862 ZX= -4.3959 XY= -2.4484 YY= 28.2755 ZY= 8.6318 XZ= -4.3383 YZ= 8.4600 ZZ= 36.3337 Eigenvalues: 20.3974 22.9557 42.8593 35 H Isotropic = 29.5986 Anisotropy = 21.7199 XX= 26.0963 YX= -1.2896 ZX= -1.8687 XY= -0.2329 YY= 29.2878 ZY= -12.3764 XZ= -0.7232 YZ= -12.7171 ZZ= 33.4117 Eigenvalues: 18.3736 26.3437 44.0785 36 H Isotropic = 30.3634 Anisotropy = 20.5616 XX= 30.8488 YX= -6.4003 ZX= -5.7594 XY= -7.9026 YY= 36.6099 ZY= 4.6934 XZ= -5.5513 YZ= 5.2830 ZZ= 23.6316 Eigenvalues: 20.4488 26.5703 44.0712 37 H Isotropic = 28.7490 Anisotropy = 17.4991 XX= 32.3198 YX= 0.6777 ZX= 8.5258 XY= -0.2020 YY= 24.0089 ZY= -2.9330 XZ= 9.5839 YZ= -2.5166 ZZ= 29.9182 Eigenvalues: 20.5303 25.3017 40.4151 38 H Isotropic = 25.8680 Anisotropy = 9.6915 XX= 28.4012 YX= -1.0257 ZX= 1.6865 XY= 0.2796 YY= 23.5953 ZY= 7.1266 XZ= 2.2777 YZ= 7.3588 ZZ= 25.6076 Eigenvalues: 17.0661 28.2089 32.3290 39 H Isotropic = 26.6352 Anisotropy = 10.3304 XX= 31.7120 YX= -2.5923 ZX= -1.0127 XY= -3.4491 YY= 24.5542 ZY= 4.9252 XZ= -0.9934 YZ= 3.8313 ZZ= 23.6395 Eigenvalues: 19.5494 26.8341 33.5222 40 H Isotropic = 26.9051 Anisotropy = 12.7877 XX= 27.8493 YX= 3.3648 ZX= 5.5293 XY= 1.0377 YY= 25.4439 ZY= 5.7210 XZ= 2.9974 YZ= 6.2865 ZZ= 27.4221 Eigenvalues: 20.1514 25.1337 35.4302 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55317 LenP2D= 114194. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 6 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 6.2528, EpsInf= 1.8824) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 6.2528, EpsInf= 1.8824) 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 123. 120 vectors produced by pass 0 Test12= 7.14D-14 1.00D-09 XBig12= 6.10D+01 2.23D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.14D-14 1.00D-09 XBig12= 5.75D+00 1.33D-01. 120 vectors produced by pass 2 Test12= 7.14D-14 1.00D-09 XBig12= 1.41D-01 2.53D-02. 120 vectors produced by pass 3 Test12= 7.14D-14 1.00D-09 XBig12= 1.42D-03 2.95D-03. 120 vectors produced by pass 4 Test12= 7.14D-14 1.00D-09 XBig12= 1.25D-05 2.59D-04. 120 vectors produced by pass 5 Test12= 7.14D-14 1.00D-09 XBig12= 9.18D-08 2.03D-05. 119 vectors produced by pass 6 Test12= 7.14D-14 1.00D-09 XBig12= 6.13D-10 1.63D-06. 64 vectors produced by pass 7 Test12= 7.14D-14 1.00D-09 XBig12= 3.85D-12 1.41D-07. 4 vectors produced by pass 8 Test12= 7.14D-14 1.00D-09 XBig12= 2.44D-14 1.07D-08. 3 vectors produced by pass 9 Test12= 7.14D-14 1.00D-09 XBig12= 3.83D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 910 with 123 vectors. Isotropic polarizability for W= 0.000000 201.89 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.143897D+01 -0.124134D+02 -0.131698D+02 2 0.573189D+01 -0.382623D+02 -0.148524D+00 3 0.553088D+01 0.479412D+01 0.377546D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.171530D+01 -0.514664D+02 -0.459293D+02 2 0.250006D+02 -0.588896D+02 -0.519986D+02 3 0.298706D+02 0.534851D+02 0.606049D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.682675D+00 -0.163785D+01 -0.976109D-01 2 -0.163785D+01 0.487438D+01 -0.975589D+00 3 -0.976109D-01 -0.975589D+00 -0.326044D+01 OR G Eigenvalues: -3.4104 -1.0763 5.4180 Iso= -0.3104 Eigenvectors: (1) 0.118793 0.139252 0.983106 (2) 0.959274 0.239465 -0.149832 (3) -0.256284 0.960867 -0.105134 w= 0.000000 a.u., Optical Rotation Beta= -0.3104 au. Molar Mass = 320.2785 grams/mole, [Alpha]D (static) = -37.46 deg. AAT (total): -0.0984 -0.5276 0.2371 0.5793 1.6472 -2.3485 0.4746 2.3294 -1.6091 0.2016 0.9656 1.0319 -1.3509 -0.0438 0.7748 -1.4091 -1.0016 -0.2622 -0.1633 0.3857 -0.3096 0.2056 -0.0045 0.4512 0.2898 -0.9781 0.1462 -0.0644 -0.3646 0.4018 0.1032 -0.1798 -0.2193 -0.1867 0.1862 0.2161 0.0743 -0.2664 0.3804 0.4297 -0.1101 0.0604 -0.0723 -0.1295 0.0808 0.0047 -0.0191 0.1957 0.3472 0.2839 0.3780 -0.5754 -0.5356 -0.3847 0.0612 -0.1345 -0.0608 0.0632 0.0892 0.5371 0.2076 -0.4462 -0.1814 0.0754 0.2246 -0.1741 -0.6708 0.1086 0.2866 0.4171 -0.1496 -0.1725 -0.0722 0.1239 0.1183 -0.1127 -0.0316 0.0507 -0.0424 -0.0101 0.0803 0.1333 0.9008 -1.3197 -0.1726 0.4322 -1.2506 0.4275 0.8263 -0.3277 0.3320 0.3033 0.2426 -0.1875 -0.0044 -0.1821 -0.3103 0.1941 -0.2651 0.0307 -0.5402 0.7770 0.1072 -0.9663 1.9635 -0.7449 -1.8036 0.8835 0.1893 1.1989 -0.9955 -0.8099 -0.5212 0.9078 0.2676 -1.0012 0.5504 -0.0978 0.1177 0.3984 -0.4777 0.2329 1.5249 0.1409 -1.6283 -0.1133 -0.4625 -0.3873 -1.0816 -0.0482 -0.2044 -0.9438 1.3913 1.3743 0.4831 0.0636 -0.8993 -0.0256 1.8197 0.0064 -0.6737 0.0386 0.4203 0.0886 -0.0615 -0.7756 -0.7229 0.7974 -0.0244 -0.4153 0.9435 0.6041 0.0817 0.0910 1.0401 -0.8749 -1.0299 0.0955 -0.0316 0.5446 0.1644 -0.1103 -0.0601 0.6459 0.7280 -0.6307 -0.1643 -0.8088 -0.8950 0.8078 0.2568 -0.1320 -0.6697 1.1743 0.5110 -0.3810 0.9871 -0.8404 -0.4971 0.2866 -0.1997 -0.7324 -0.7102 0.7356 -0.0334 0.5756 0.7845 -0.6256 0.2472 0.1116 0.1331 0.4627 -0.3859 0.0559 -1.0939 -0.3414 1.9186 -0.1507 -0.0839 0.0480 0.1932 0.0572 -0.1530 0.0351 -0.1064 0.0283 0.1216 0.0493 0.0258 -0.1479 -0.0568 0.1889 -0.0896 0.1050 0.0037 -0.1614 0.0575 -0.1356 -0.0457 0.0532 -0.0492 -0.0124 0.1068 -0.0016 0.0100 0.0213 -0.1096 0.0694 0.0308 -0.0882 0.1007 0.0037 -0.0336 0.0542 -0.0042 0.1413 -0.1832 -0.0315 -0.0022 0.0035 -0.0041 -0.0070 -0.0089 -0.0632 -0.1916 -0.2046 0.1708 0.0184 0.0122 0.1019 0.0073 0.0260 0.0229 0.0290 0.1399 -0.1900 -0.1074 -0.0264 -0.0689 -0.0909 0.0334 -0.0248 -0.0281 0.0860 0.0973 0.0032 -0.0152 -0.1202 0.0396 0.0358 0.0008 -0.1394 -0.1271 0.0915 -0.1704 -0.7895 0.0844 0.8126 0.1587 -0.1427 -0.6350 0.2972 0.5668 0.0428 0.1034 -0.1911 -0.2411 0.0823 0.0351 -0.5549 -0.4204 0.3698 0.0605 0.5757 0.3462 -0.6228 -0.0789 0.0949 0.5400 -0.5418 -0.4131 0.0491 -0.3312 0.3396 0.3262 -0.1331 -0.0593 0.5388 0.4600 -0.4138 0.0958 -0.1059 -0.4932 0.2057 -0.0362 0.0460 -0.2624 0.1078 0.0777 -0.0507 0.5159 -0.1057 -0.7960 0.0231 0.1073 0.4607 0.1959 -0.5421 -0.0666 0.3761 -0.3585 -0.4885 -0.0305 -0.0060 -0.4488 0.3353 0.3469 0.0382 -0.4344 -0.2315 0.5061 -0.0727 -0.0310 0.0264 -0.1332 -0.1432 0.0006 -0.6904 0.2501 0.5743 0.0862 0.0278 -0.2895 0.0718 0.3545 -0.0888 -0.7252 -0.1898 0.7313 0.0725 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30372 -19.30218 -19.30065 -19.29807 -19.29361 Alpha occ. eigenvalues -- -19.29068 -19.28550 -19.28358 -14.52016 -14.51668 Alpha occ. eigenvalues -- -14.51242 -10.48234 -10.47385 -10.42007 -10.39042 Alpha occ. eigenvalues -- -10.38138 -10.38107 -10.37655 -10.37535 -10.37496 Alpha occ. eigenvalues -- -10.35539 -10.33927 -1.26476 -1.20213 -1.18627 Alpha occ. eigenvalues -- -1.18197 -1.17647 -1.16818 -1.16519 -1.15756 Alpha occ. eigenvalues -- -1.14993 -1.07568 -1.06050 -0.97506 -0.92656 Alpha occ. eigenvalues -- -0.89855 -0.85882 -0.83569 -0.81698 -0.79680 Alpha occ. eigenvalues -- -0.78452 -0.76361 -0.73038 -0.72193 -0.71096 Alpha occ. eigenvalues -- -0.68623 -0.67426 -0.67308 -0.66792 -0.65173 Alpha occ. eigenvalues -- -0.64379 -0.63724 -0.63044 -0.62535 -0.61871 Alpha occ. eigenvalues -- -0.60811 -0.60625 -0.59061 -0.58331 -0.58019 Alpha occ. eigenvalues -- -0.55887 -0.54876 -0.53787 -0.53132 -0.52222 Alpha occ. eigenvalues -- -0.51174 -0.50466 -0.50057 -0.48473 -0.48094 Alpha occ. eigenvalues -- -0.47584 -0.46081 -0.45702 -0.45024 -0.44320 Alpha occ. eigenvalues -- -0.44046 -0.43355 -0.42662 -0.40784 -0.40229 Alpha occ. eigenvalues -- -0.39510 -0.39176 -0.38045 -0.36536 Alpha virt. eigenvalues -- 0.04836 0.07210 0.08269 0.08955 0.09168 Alpha virt. eigenvalues -- 0.09638 0.11477 0.11848 0.12265 0.13130 Alpha virt. eigenvalues -- 0.13390 0.13866 0.15277 0.15701 0.16039 Alpha virt. eigenvalues -- 0.16950 0.17511 0.18300 0.19112 0.19284 Alpha virt. eigenvalues -- 0.19508 0.19970 0.20968 0.21138 0.22146 Alpha virt. eigenvalues -- 0.22493 0.23041 0.23382 0.24385 0.24682 Alpha virt. eigenvalues -- 0.25645 0.26219 0.26703 0.27521 0.28055 Alpha virt. eigenvalues -- 0.28685 0.28760 0.29370 0.30325 0.30891 Alpha virt. eigenvalues -- 0.31615 0.31778 0.32503 0.33021 0.33555 Alpha virt. eigenvalues -- 0.33763 0.34744 0.34869 0.35380 0.35571 Alpha virt. eigenvalues -- 0.36126 0.36294 0.37305 0.37803 0.38289 Alpha virt. eigenvalues -- 0.38335 0.39029 0.39164 0.39441 0.39962 Alpha virt. eigenvalues -- 0.40613 0.41067 0.41539 0.42591 0.42761 Alpha virt. eigenvalues -- 0.43293 0.43651 0.44118 0.44786 0.45244 Alpha virt. eigenvalues -- 0.45691 0.45995 0.46440 0.46722 0.46914 Alpha virt. eigenvalues -- 0.47438 0.47715 0.48011 0.48654 0.49007 Alpha virt. eigenvalues -- 0.49768 0.50021 0.50622 0.51368 0.51903 Alpha virt. eigenvalues -- 0.52025 0.52426 0.53476 0.53673 0.54012 Alpha virt. eigenvalues -- 0.54722 0.55029 0.55646 0.56454 0.56509 Alpha virt. eigenvalues -- 0.56830 0.58289 0.58510 0.59643 0.60415 Alpha virt. eigenvalues -- 0.60632 0.60819 0.61828 0.62184 0.63208 Alpha virt. eigenvalues -- 0.64100 0.64641 0.64973 0.65744 0.66193 Alpha virt. eigenvalues -- 0.66602 0.67658 0.68101 0.68762 0.69375 Alpha virt. eigenvalues -- 0.69856 0.70733 0.71016 0.72061 0.72469 Alpha virt. eigenvalues -- 0.73192 0.73603 0.73776 0.74825 0.75926 Alpha virt. eigenvalues -- 0.76571 0.76843 0.77516 0.78281 0.79250 Alpha virt. eigenvalues -- 0.79754 0.80196 0.80963 0.81549 0.82747 Alpha virt. eigenvalues -- 0.83221 0.83988 0.84483 0.85104 0.85600 Alpha virt. eigenvalues -- 0.86938 0.87060 0.87833 0.88002 0.88949 Alpha virt. eigenvalues -- 0.89580 0.89941 0.90701 0.90966 0.92888 Alpha virt. eigenvalues -- 0.93656 0.94026 0.94857 0.95487 0.96190 Alpha virt. eigenvalues -- 0.96782 0.97167 0.98244 0.98913 0.99080 Alpha virt. eigenvalues -- 1.00008 1.00612 1.01091 1.02248 1.02455 Alpha virt. eigenvalues -- 1.03572 1.04253 1.04938 1.05054 1.05804 Alpha virt. eigenvalues -- 1.06487 1.07497 1.08338 1.08546 1.09957 Alpha virt. eigenvalues -- 1.11072 1.11655 1.12528 1.12568 1.12669 Alpha virt. eigenvalues -- 1.13314 1.14202 1.14926 1.15347 1.16340 Alpha virt. eigenvalues -- 1.16819 1.17985 1.18662 1.19767 1.20501 Alpha virt. eigenvalues -- 1.20983 1.21554 1.22268 1.23015 1.23275 Alpha virt. eigenvalues -- 1.23761 1.24385 1.25391 1.26515 1.26682 Alpha virt. eigenvalues -- 1.27887 1.28677 1.28956 1.29797 1.30421 Alpha virt. eigenvalues -- 1.31287 1.31922 1.32625 1.33593 1.33885 Alpha virt. eigenvalues -- 1.34377 1.35131 1.36068 1.36607 1.36955 Alpha virt. eigenvalues -- 1.37589 1.38380 1.38827 1.39040 1.39904 Alpha virt. eigenvalues -- 1.40911 1.41397 1.41829 1.42423 1.43020 Alpha virt. eigenvalues -- 1.43165 1.43918 1.43999 1.45310 1.46318 Alpha virt. eigenvalues -- 1.46775 1.47504 1.48038 1.49724 1.49976 Alpha virt. eigenvalues -- 1.50901 1.51379 1.51594 1.52996 1.53544 Alpha virt. eigenvalues -- 1.54167 1.54734 1.56236 1.57032 1.58656 Alpha virt. eigenvalues -- 1.59453 1.60021 1.61299 1.61873 1.62367 Alpha virt. eigenvalues -- 1.62921 1.63330 1.64418 1.65307 1.66016 Alpha virt. eigenvalues -- 1.66542 1.67618 1.68340 1.69306 1.70674 Alpha virt. eigenvalues -- 1.71108 1.72379 1.73325 1.74305 1.74750 Alpha virt. eigenvalues -- 1.76327 1.77438 1.77912 1.79220 1.80342 Alpha virt. eigenvalues -- 1.81061 1.82259 1.82686 1.83727 1.84719 Alpha virt. eigenvalues -- 1.86375 1.87367 1.89242 1.89415 1.90791 Alpha virt. eigenvalues -- 1.91839 1.92612 1.93583 1.94363 1.94973 Alpha virt. eigenvalues -- 1.95500 1.96668 1.97747 1.98516 2.00104 Alpha virt. eigenvalues -- 2.01039 2.01518 2.02874 2.03722 2.03944 Alpha virt. eigenvalues -- 2.04480 2.05847 2.06607 2.07891 2.08854 Alpha virt. eigenvalues -- 2.09398 2.09497 2.10319 2.11960 2.12080 Alpha virt. eigenvalues -- 2.12839 2.13886 2.14892 2.15644 2.16256 Alpha virt. eigenvalues -- 2.17282 2.17573 2.17853 2.19260 2.19879 Alpha virt. eigenvalues -- 2.21311 2.22315 2.22987 2.23932 2.24377 Alpha virt. eigenvalues -- 2.24509 2.25766 2.27239 2.28024 2.28363 Alpha virt. eigenvalues -- 2.29390 2.30221 2.31369 2.31956 2.32997 Alpha virt. eigenvalues -- 2.33383 2.33823 2.34925 2.36044 2.37576 Alpha virt. eigenvalues -- 2.37864 2.38523 2.39631 2.40659 2.42876 Alpha virt. eigenvalues -- 2.43762 2.44627 2.44973 2.47142 2.48267 Alpha virt. eigenvalues -- 2.49561 2.51418 2.52105 2.52583 2.53749 Alpha virt. eigenvalues -- 2.54502 2.56539 2.57602 2.59327 2.60723 Alpha virt. eigenvalues -- 2.60915 2.61519 2.62518 2.63881 2.64415 Alpha virt. eigenvalues -- 2.64485 2.67221 2.69109 2.70532 2.71492 Alpha virt. eigenvalues -- 2.72513 2.73196 2.75047 2.75227 2.76677 Alpha virt. eigenvalues -- 2.77396 2.78871 2.79113 2.79865 2.80663 Alpha virt. eigenvalues -- 2.82382 2.82615 2.83345 2.84524 2.85039 Alpha virt. eigenvalues -- 2.85807 2.86077 2.86871 2.88275 2.89299 Alpha virt. eigenvalues -- 2.90002 2.90651 2.92142 2.92312 2.92952 Alpha virt. eigenvalues -- 2.93455 2.94588 2.96398 2.96572 2.97463 Alpha virt. eigenvalues -- 2.99000 2.99865 3.00939 3.01324 3.01967 Alpha virt. eigenvalues -- 3.02572 3.03111 3.04255 3.05642 3.05971 Alpha virt. eigenvalues -- 3.07144 3.08120 3.08891 3.09253 3.10822 Alpha virt. eigenvalues -- 3.10925 3.11547 3.12148 3.12709 3.13611 Alpha virt. eigenvalues -- 3.14151 3.15212 3.15475 3.15849 3.17285 Alpha virt. eigenvalues -- 3.17508 3.18564 3.18640 3.19069 3.19709 Alpha virt. eigenvalues -- 3.20797 3.21315 3.21603 3.22065 3.23251 Alpha virt. eigenvalues -- 3.23766 3.24727 3.25508 3.26274 3.26465 Alpha virt. eigenvalues -- 3.27775 3.29391 3.29595 3.29933 3.30775 Alpha virt. eigenvalues -- 3.31703 3.32038 3.32696 3.33870 3.34170 Alpha virt. eigenvalues -- 3.34563 3.35339 3.36002 3.36310 3.37215 Alpha virt. eigenvalues -- 3.37956 3.38298 3.39116 3.39956 3.40601 Alpha virt. eigenvalues -- 3.40997 3.42165 3.42205 3.42604 3.43236 Alpha virt. eigenvalues -- 3.43360 3.43813 3.44795 3.45000 3.45695 Alpha virt. eigenvalues -- 3.46303 3.46706 3.47155 3.48248 3.48583 Alpha virt. eigenvalues -- 3.49192 3.49897 3.50354 3.50841 3.52227 Alpha virt. eigenvalues -- 3.52586 3.53125 3.53775 3.55134 3.55619 Alpha virt. eigenvalues -- 3.55968 3.56872 3.57191 3.57793 3.59006 Alpha virt. eigenvalues -- 3.59689 3.59913 3.61185 3.61550 3.61993 Alpha virt. eigenvalues -- 3.62833 3.64286 3.64595 3.65596 3.65867 Alpha virt. eigenvalues -- 3.66974 3.68245 3.69240 3.69778 3.70192 Alpha virt. eigenvalues -- 3.70970 3.71591 3.72086 3.72454 3.73280 Alpha virt. eigenvalues -- 3.74576 3.74815 3.75687 3.76709 3.77624 Alpha virt. eigenvalues -- 3.78593 3.79437 3.79815 3.80624 3.80774 Alpha virt. eigenvalues -- 3.80974 3.81762 3.82890 3.83627 3.83906 Alpha virt. eigenvalues -- 3.85201 3.86001 3.86119 3.87539 3.88208 Alpha virt. eigenvalues -- 3.88798 3.89803 3.90828 3.91164 3.91816 Alpha virt. eigenvalues -- 3.92589 3.93554 3.93778 3.94245 3.95198 Alpha virt. eigenvalues -- 3.96356 3.97705 3.98054 3.99192 4.00030 Alpha virt. eigenvalues -- 4.00346 4.00992 4.01594 4.02397 4.03227 Alpha virt. eigenvalues -- 4.03595 4.04514 4.05285 4.06425 4.06617 Alpha virt. eigenvalues -- 4.07331 4.08185 4.09717 4.10210 4.10637 Alpha virt. eigenvalues -- 4.11318 4.12248 4.12626 4.13056 4.13974 Alpha virt. eigenvalues -- 4.14636 4.14885 4.15529 4.16020 4.16050 Alpha virt. eigenvalues -- 4.17735 4.18636 4.19246 4.19666 4.19968 Alpha virt. eigenvalues -- 4.20901 4.21375 4.22245 4.22372 4.23102 Alpha virt. eigenvalues -- 4.23197 4.24141 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-0.010902 -0.003646 -0.002627 6 C -0.076771 0.380399 0.002550 -0.004451 0.001932 -0.000738 7 C 0.008953 -0.035340 -0.028218 -0.008927 0.000292 0.001120 8 C -0.000590 0.014432 0.379378 -0.033079 -0.032274 0.002825 9 C 0.006856 -0.000914 -0.066502 0.405685 -0.065650 0.002999 10 C -0.001002 0.000090 0.002823 0.011259 0.521496 -0.000317 11 C -0.006534 0.002609 0.000665 0.001215 -0.000403 0.465140 12 N 0.000035 -0.000002 0.001300 -0.007657 -0.057985 0.000004 13 N 0.001392 -0.000243 -0.000302 0.001720 0.000763 -0.006838 14 N -0.000096 -0.000000 0.000001 -0.000399 0.000194 0.000009 15 O 0.003010 -0.022125 -0.001591 -0.000079 0.000283 0.000152 16 O -0.000360 -0.000914 -0.017242 0.002072 0.014203 0.004702 17 O 0.000027 -0.000007 -0.000127 0.000023 0.000188 0.004245 18 O -0.033256 0.002409 0.000032 0.000061 0.000006 0.021876 19 O 0.024524 0.001488 0.008706 0.018223 -0.000045 -0.000028 20 O 0.000017 -0.000003 0.022057 0.007515 -0.046032 0.000013 21 O -0.000051 0.000039 0.000133 -0.000114 0.020143 -0.025566 22 O 0.000106 0.014290 -0.000117 -0.000045 0.000000 -0.000001 23 H -0.000175 0.001202 -0.000219 -0.000043 -0.000010 0.000005 24 H -0.000029 0.000622 0.004646 -0.000044 -0.000008 0.000001 25 H 0.512495 0.000155 -0.000493 0.001829 0.000015 0.000725 26 H 0.000155 0.556663 -0.000063 -0.000349 0.000018 -0.000007 27 H -0.000493 -0.000063 0.555425 0.004280 0.000358 0.000100 28 H 0.001829 -0.000349 0.004280 0.516506 0.005839 -0.000127 29 H 0.000015 0.000018 0.000358 0.005839 0.528284 0.000235 30 H 0.000725 -0.000007 0.000100 -0.000127 0.000235 0.488951 31 H -0.000001 0.000000 0.000000 -0.000010 0.000017 -0.000000 32 H -0.007359 0.003244 -0.000008 -0.000093 0.000001 -0.001204 33 H 0.000031 0.003475 -0.000487 -0.001194 0.000009 0.000001 34 H 0.000000 0.000000 -0.001600 -0.001230 -0.008289 0.000000 35 H 0.000020 0.000000 0.000006 0.000042 0.001016 -0.003014 36 H 0.000012 0.001554 0.000040 -0.000008 -0.000000 -0.000001 37 H -0.000003 -0.000111 -0.000112 -0.000006 -0.000085 -0.000607 38 H -0.000526 -0.000128 0.000012 0.000510 0.000049 0.001668 39 H 0.000005 0.000000 -0.000136 0.000260 -0.000664 0.000002 40 H -0.000002 0.000000 -0.000000 0.000022 0.000017 0.000005 31 32 33 34 35 36 1 C -0.024291 0.000243 -0.000004 -0.000496 -0.001786 0.000000 2 C -0.000001 -0.001439 0.000003 -0.000029 -0.008770 -0.000583 3 C -0.000000 -0.000049 -0.018027 -0.000002 0.000002 -0.047202 4 C -0.000136 -0.003204 -0.000123 -0.001960 -0.006543 -0.000053 5 C 0.000010 -0.042654 -0.004614 0.000094 -0.001473 0.000656 6 C -0.000001 0.016099 0.016513 -0.000005 0.000759 0.005528 7 C 0.000000 -0.001129 -0.065641 0.000056 -0.000214 0.010212 8 C 0.000000 -0.000347 0.017661 0.003539 -0.000165 0.000944 9 C -0.000063 0.000090 -0.001775 0.022729 0.008688 0.000100 10 C -0.000389 0.000033 -0.000033 -0.061169 -0.005581 0.000001 11 C 0.000091 0.005334 -0.000071 0.000065 -0.010745 0.000042 12 N -0.005310 -0.000001 -0.000002 0.008532 0.001108 0.000000 13 N 0.003382 0.002588 -0.000006 -0.000046 0.000899 0.000000 14 N 0.402385 0.000004 -0.000000 0.000024 0.000017 0.000000 15 O 0.000000 -0.000037 -0.000109 -0.000000 0.000721 0.000230 16 O 0.000000 0.000017 -0.000411 -0.000045 0.000596 0.000039 17 O 0.000000 -0.000005 -0.000001 0.000000 0.012071 -0.000000 18 O -0.000001 0.335573 -0.000016 -0.000000 0.000028 -0.000010 19 O 0.000000 0.000054 0.341460 0.000004 -0.000000 0.000204 20 O -0.000061 -0.000000 -0.000007 0.336268 -0.000015 0.000000 21 O -0.000032 -0.000002 0.000000 0.000052 0.320040 -0.000000 22 O -0.000000 -0.000011 0.034951 0.000000 -0.000000 0.326582 23 H -0.000000 -0.000003 0.001726 0.000000 -0.000006 -0.011585 24 H -0.000000 -0.000000 -0.000621 0.000001 0.000000 0.007512 25 H -0.000001 -0.007359 0.000031 0.000000 0.000020 0.000012 26 H 0.000000 0.003244 0.003475 0.000000 0.000000 0.001554 27 H 0.000000 -0.000008 -0.000487 -0.001600 0.000006 0.000040 28 H -0.000010 -0.000093 -0.001194 -0.001230 0.000042 -0.000008 29 H 0.000017 0.000001 0.000009 -0.008289 0.001016 -0.000000 30 H -0.000000 -0.001204 0.000001 0.000000 -0.003014 -0.000001 31 H 0.468233 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 32 H 0.000000 0.503031 0.000013 0.000000 -0.000003 -0.000003 33 H -0.000000 0.000013 0.479849 0.000001 0.000000 -0.002585 34 H -0.000000 0.000000 0.000001 0.491487 -0.000003 -0.000000 35 H -0.000001 -0.000003 0.000000 -0.000003 0.513932 -0.000000 36 H -0.000000 -0.000003 -0.002585 -0.000000 -0.000000 0.504639 37 H -0.000000 -0.000002 -0.000000 0.000000 -0.000863 0.000003 38 H -0.000026 -0.001505 -0.000000 -0.000006 0.000009 0.000000 39 H 0.002991 0.000000 0.000000 0.001762 -0.000007 -0.000000 40 H -0.027656 0.000002 0.000000 -0.000000 0.000001 -0.000000 37 38 39 40 1 C 0.000011 -0.045506 -0.038878 -0.025290 2 C -0.022993 0.000709 -0.000137 0.000001 3 C -0.000200 -0.000004 -0.000002 -0.000000 4 C -0.000805 -0.028711 -0.001902 0.000063 5 C 0.001046 -0.004396 -0.000196 -0.000114 6 C -0.003336 0.002429 0.000088 -0.000001 7 C 0.000260 -0.000722 -0.000038 0.000002 8 C -0.001266 -0.001120 -0.000606 -0.000017 9 C -0.000019 0.008567 0.005495 0.000155 10 C 0.000075 0.002058 -0.019208 -0.000006 11 C 0.005591 -0.004281 0.000951 -0.000097 12 N -0.000004 0.002549 0.372440 0.003858 13 N 0.000024 0.386216 0.004458 -0.005459 14 N -0.000000 -0.006245 -0.007798 0.403756 15 O -0.000223 -0.000134 -0.000000 0.000000 16 O -0.000351 0.000052 0.000034 0.000000 17 O 0.334099 0.000004 -0.000000 -0.000000 18 O 0.000008 0.025258 -0.000000 -0.000097 19 O -0.000000 0.000028 0.000001 -0.000000 20 O -0.000001 0.000008 0.011143 0.000011 21 O -0.001047 -0.000044 0.000070 -0.000059 22 O 0.000006 -0.000000 0.000000 0.000000 23 H 0.000979 0.000000 -0.000000 -0.000000 24 H -0.000007 -0.000000 0.000000 0.000000 25 H -0.000003 -0.000526 0.000005 -0.000002 26 H -0.000111 -0.000128 0.000000 0.000000 27 H -0.000112 0.000012 -0.000136 -0.000000 28 H -0.000006 0.000510 0.000260 0.000022 29 H -0.000085 0.000049 -0.000664 0.000017 30 H -0.000607 0.001668 0.000002 0.000005 31 H -0.000000 -0.000026 0.002991 -0.027656 32 H -0.000002 -0.001505 0.000000 0.000002 33 H -0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 -0.000006 0.001762 -0.000000 35 H -0.000863 0.000009 -0.000007 0.000001 36 H 0.000003 0.000000 -0.000000 -0.000000 37 H 0.480276 -0.000000 -0.000000 -0.000000 38 H -0.000000 0.516868 -0.000265 0.002758 39 H -0.000000 -0.000265 0.533918 0.000139 40 H -0.000000 0.002758 0.000139 0.465385 Mulliken charges: 1 1 C 0.358518 2 C 0.321259 3 C -0.003883 4 C 0.503117 5 C -0.077580 6 C 0.278181 7 C 0.022736 8 C 0.275158 9 C -0.125786 10 C 0.030803 11 C -0.054665 12 N -0.079778 13 N -0.187684 14 N -0.189775 15 O -0.356607 16 O -0.369326 17 O -0.315131 18 O -0.354533 19 O -0.376018 20 O -0.331164 21 O -0.344690 22 O -0.377375 23 H 0.107707 24 H 0.095304 25 H 0.118463 26 H 0.117069 27 H 0.123046 28 H 0.099216 29 H 0.127162 30 H 0.127150 31 H 0.180867 32 H 0.192732 33 H 0.200036 34 H 0.210267 35 H 0.179234 36 H 0.203732 37 H 0.209666 38 H 0.143869 39 H 0.136080 40 H 0.182622 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358518 2 C 0.321259 3 C 0.199129 4 C 0.503117 5 C 0.040883 6 C 0.395250 7 C 0.022736 8 C 0.398205 9 C -0.026570 10 C 0.157965 11 C 0.072484 12 N 0.056301 13 N -0.043814 14 N 0.173714 15 O -0.356607 16 O -0.369326 17 O -0.105465 18 O -0.161801 19 O -0.175983 20 O -0.120898 21 O -0.165456 22 O -0.173643 APT charges: 1 1 C 1.754271 2 C 1.512764 3 C 0.514680 4 C 0.388773 5 C 0.533353 6 C 0.406130 7 C 0.381073 8 C 0.550881 9 C -0.099255 10 C 0.974381 11 C 0.372161 12 N -0.949564 13 N -0.938154 14 N -0.968285 15 O -0.964759 16 O -0.953209 17 O -0.832612 18 O -0.803747 19 O -0.791517 20 O -0.796824 21 O -0.758845 22 O -0.767006 23 H 0.004575 24 H -0.025801 25 H -0.003938 26 H -0.027082 27 H -0.000978 28 H 0.043407 29 H -0.014926 30 H -0.006706 31 H 0.311081 32 H 0.332212 33 H 0.380157 34 H 0.334315 35 H 0.354146 36 H 0.322064 37 H 0.357588 38 H 0.296780 39 H 0.268642 40 H 0.309775 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.754271 2 C 1.512764 3 C 0.493455 4 C 0.388773 5 C 0.529414 6 C 0.379048 7 C 0.381073 8 C 0.549903 9 C -0.055848 10 C 0.959455 11 C 0.365455 12 N -0.680922 13 N -0.641374 14 N -0.347429 15 O -0.964759 16 O -0.953209 17 O -0.475024 18 O -0.471535 19 O -0.411360 20 O -0.462509 21 O -0.404699 22 O -0.444942 Electronic spatial extent (au): = 5175.8134 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8781 Y= -0.2564 Z= -2.6280 Tot= 10.2249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5879 YY= -124.1152 ZZ= -96.6779 XY= -10.0302 XZ= 4.6337 YZ= 12.3226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.5391 YY= -31.9882 ZZ= -4.5509 XY= -10.0302 XZ= 4.6337 YZ= 12.3226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -224.0913 YYY= -1.3543 ZZZ= -18.4703 XYY= -28.3023 XXY= -2.6408 XXZ= -43.7189 XZZ= -10.9006 YZZ= -17.1490 YYZ= 27.2418 XYZ= -21.7252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2201.4912 YYYY= -1500.4000 ZZZZ= -935.0122 XXXY= -279.4749 XXXZ= 193.6566 YYYX= 2.3404 YYYZ= 56.9032 ZZZX= -26.7892 ZZZY= 67.6639 XXYY= -784.5434 XXZZ= -574.6137 YYZZ= -317.1413 XXYZ= 92.3971 YYXZ= -36.4291 ZZXY= -38.9942 N-N= 2.279103027926D+03 E-N=-7.341073858152D+03 KE= 1.190825890180D+03 Exact polarizability: 221.656 -0.677 192.393 2.585 9.038 191.628 Approx polarizability: 182.391 -2.072 176.668 -0.441 6.668 177.538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 61425 NPrTT= 171358 LenC2= 55317 LenP2D= 114194. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.9769 -3.5148 -0.0010 -0.0008 0.0004 7.9794 Low frequencies --- 61.3204 90.5555 102.9589 Diagonal vibrational polarizability: 243.7476875 245.5090184 229.9732771 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 61.2091 90.5271 102.9484 Red. masses -- 5.8281 4.8891 5.9132 Frc consts -- 0.0129 0.0236 0.0369 IR Inten -- 6.5414 1.4864 5.6094 Dip. str. -- 426.3437 65.5016 217.3731 Rot. str. -- 0.9120 8.4572 3.0179 E-M angle -- 87.5661 43.4949 83.0897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.11 0.00 0.02 0.02 0.02 0.01 0.01 2 6 -0.04 0.01 -0.04 -0.01 -0.08 -0.01 -0.08 0.04 0.03 3 6 0.01 -0.05 0.08 0.01 -0.03 0.02 0.04 0.02 -0.05 4 6 0.01 0.05 -0.05 -0.01 -0.03 0.02 0.02 0.03 -0.07 5 6 0.02 0.05 -0.04 -0.02 -0.04 0.01 0.05 -0.05 -0.02 6 6 0.01 0.02 -0.01 -0.01 -0.04 -0.00 0.03 -0.07 0.04 7 6 0.03 0.00 0.02 -0.00 -0.04 0.02 0.04 -0.04 -0.04 8 6 0.01 0.02 -0.02 0.01 -0.07 0.04 0.03 0.02 -0.06 9 6 0.02 0.04 -0.04 0.02 -0.04 0.01 0.03 0.02 -0.05 10 6 0.03 0.07 -0.05 0.02 0.07 -0.04 0.06 -0.07 0.03 11 6 -0.02 0.04 -0.06 -0.02 -0.03 0.02 -0.04 0.03 -0.05 12 7 0.00 -0.04 0.06 0.02 0.05 -0.01 0.05 0.03 -0.02 13 7 0.01 0.06 -0.05 -0.02 -0.01 0.03 0.03 0.08 -0.09 14 7 -0.07 -0.28 0.32 -0.01 0.03 0.03 -0.01 -0.08 0.12 15 8 -0.02 0.00 -0.02 -0.01 -0.06 -0.02 -0.03 -0.03 0.09 16 8 -0.03 0.00 -0.02 0.01 -0.09 0.01 -0.04 0.05 -0.01 17 8 -0.07 -0.00 -0.04 -0.01 -0.11 -0.04 -0.17 0.07 0.09 18 8 0.02 0.07 -0.07 -0.02 -0.04 0.02 0.03 -0.06 0.02 19 8 0.10 0.02 0.03 -0.02 -0.02 0.05 0.03 -0.10 -0.10 20 8 -0.00 0.08 -0.17 0.09 0.09 -0.20 0.07 -0.10 0.25 21 8 -0.04 0.04 -0.08 0.00 0.02 0.04 -0.12 -0.00 -0.13 22 8 0.07 -0.09 0.12 -0.04 0.37 0.03 0.01 0.23 -0.05 23 1 -0.05 -0.06 0.09 0.13 -0.17 -0.20 0.13 -0.05 -0.15 24 1 0.02 -0.05 0.08 -0.08 -0.17 0.26 -0.03 -0.05 0.06 25 1 0.05 0.07 -0.03 -0.03 -0.04 0.01 0.12 -0.07 -0.05 26 1 0.02 0.01 -0.00 -0.01 -0.03 -0.01 0.05 -0.13 0.08 27 1 0.01 0.01 -0.00 0.01 -0.08 0.05 0.05 0.03 -0.09 28 1 0.04 0.04 -0.04 0.08 -0.06 -0.00 -0.00 0.05 -0.03 29 1 0.09 0.15 -0.00 -0.00 0.18 0.01 0.06 -0.23 -0.06 30 1 -0.03 0.04 -0.07 -0.08 -0.04 0.02 0.01 0.03 -0.06 31 1 -0.07 -0.29 0.34 0.01 0.06 0.02 0.00 -0.06 0.13 32 1 0.02 0.08 -0.07 -0.03 -0.05 0.02 0.05 -0.10 0.03 33 1 0.12 0.00 0.06 0.02 0.11 0.16 0.06 -0.04 -0.01 34 1 -0.04 0.16 -0.20 0.03 0.21 -0.25 0.14 -0.26 0.31 35 1 -0.07 0.03 -0.09 -0.01 0.02 0.04 -0.17 -0.02 -0.14 36 1 0.04 -0.10 0.13 0.03 0.46 -0.25 0.06 0.29 -0.19 37 1 -0.07 -0.02 -0.03 0.02 -0.16 -0.07 -0.21 0.08 0.14 38 1 -0.02 -0.01 0.02 -0.04 -0.02 0.04 -0.01 0.02 -0.02 39 1 -0.01 -0.18 0.19 0.03 0.08 -0.03 0.05 -0.04 0.07 40 1 -0.07 -0.24 0.28 -0.03 -0.00 0.07 -0.00 0.01 0.04 4 5 6 A A A Frequencies -- 125.3102 132.2518 153.1553 Red. masses -- 4.5661 6.4546 4.4106 Frc consts -- 0.0422 0.0665 0.0610 IR Inten -- 5.4286 0.5633 7.2988 Dip. str. -- 172.8252 16.9923 190.1184 Rot. str. -- -3.4088 9.4543 16.1900 E-M angle -- 104.3876 24.2953 46.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.03 -0.01 0.05 0.01 -0.06 -0.05 2 6 -0.03 -0.00 0.04 0.02 0.05 -0.03 0.00 0.01 0.02 3 6 0.05 0.03 -0.07 -0.05 -0.06 0.10 0.08 -0.17 -0.03 4 6 0.03 0.02 -0.00 -0.04 -0.03 -0.01 0.01 0.04 0.03 5 6 0.05 0.02 0.02 -0.05 -0.03 -0.03 -0.01 0.05 0.01 6 6 0.03 -0.02 0.06 -0.02 -0.04 -0.06 -0.02 -0.03 -0.01 7 6 0.01 -0.01 0.03 0.02 -0.03 -0.09 0.04 -0.04 0.01 8 6 0.02 -0.00 0.04 -0.01 0.04 -0.13 0.04 0.00 0.02 9 6 0.02 0.01 0.04 -0.03 -0.01 -0.06 0.01 0.04 0.04 10 6 0.03 -0.00 0.05 0.03 -0.05 0.04 -0.06 -0.02 0.01 11 6 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.02 0.07 0.07 12 7 0.00 -0.22 0.23 -0.02 -0.18 0.21 -0.03 -0.06 -0.05 13 7 0.06 0.09 -0.06 -0.05 -0.02 0.02 0.04 -0.01 -0.01 14 7 0.06 0.10 -0.06 -0.02 0.18 -0.06 0.03 -0.12 -0.09 15 8 0.00 -0.01 0.07 -0.02 -0.01 -0.04 -0.05 -0.05 -0.01 16 8 -0.02 -0.01 0.04 0.01 0.08 -0.09 0.06 0.00 0.02 17 8 -0.09 -0.01 0.04 0.05 0.12 0.03 -0.00 0.00 0.02 18 8 0.03 0.04 -0.02 -0.09 -0.02 -0.04 -0.11 0.12 -0.08 19 8 -0.05 -0.03 0.02 0.15 -0.07 -0.14 0.10 -0.02 0.03 20 8 -0.08 0.03 -0.16 -0.07 -0.04 -0.02 -0.17 -0.02 0.06 21 8 -0.05 -0.04 -0.06 0.04 -0.03 0.04 0.03 0.20 0.10 22 8 -0.05 -0.01 -0.17 0.12 0.10 0.28 0.01 0.05 -0.08 23 1 0.11 0.06 -0.06 -0.12 -0.13 0.03 0.13 -0.32 -0.24 24 1 0.09 0.06 -0.12 -0.16 -0.13 0.21 0.14 -0.30 0.18 25 1 0.09 0.04 0.04 -0.06 -0.02 -0.03 0.01 0.11 0.07 26 1 0.04 -0.03 0.08 -0.04 -0.07 -0.08 -0.02 -0.05 -0.01 27 1 0.03 -0.01 0.05 -0.00 0.06 -0.18 0.08 0.00 0.01 28 1 0.01 0.02 0.05 -0.11 -0.02 -0.08 0.02 0.05 0.05 29 1 0.16 0.15 0.13 0.18 -0.01 0.05 -0.07 -0.05 -0.01 30 1 0.02 0.01 -0.04 0.03 -0.01 0.02 -0.10 0.05 0.11 31 1 0.05 0.06 -0.01 -0.01 0.15 0.03 -0.00 -0.15 -0.14 32 1 0.07 0.05 0.00 -0.08 -0.03 -0.04 -0.14 0.16 -0.10 33 1 -0.08 -0.05 -0.05 0.23 -0.01 0.04 0.14 -0.01 0.10 34 1 -0.14 0.16 -0.21 0.04 -0.03 -0.00 -0.14 -0.08 0.09 35 1 -0.06 -0.05 -0.07 0.13 0.03 0.08 -0.01 0.20 0.11 36 1 -0.01 -0.02 -0.12 0.08 0.13 0.13 -0.00 0.10 -0.28 37 1 -0.12 -0.02 0.09 0.03 0.20 0.04 0.02 -0.03 -0.00 38 1 0.11 0.27 -0.26 -0.04 0.14 -0.14 0.12 -0.01 -0.04 39 1 -0.02 -0.37 0.35 -0.00 -0.19 0.26 -0.05 -0.06 -0.08 40 1 0.05 0.12 -0.08 -0.08 0.16 -0.03 0.11 -0.11 -0.12 7 8 9 A A A Frequencies -- 165.0537 185.5409 212.4300 Red. masses -- 4.5528 3.5827 2.5810 Frc consts -- 0.0731 0.0727 0.0686 IR Inten -- 13.6967 5.0959 40.8050 Dip. str. -- 331.0526 109.5687 766.3100 Rot. str. -- 29.1466 -3.5062 134.8410 E-M angle -- 45.6494 95.6977 53.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.02 -0.00 -0.00 -0.01 -0.01 0.00 2 6 -0.00 -0.03 -0.07 0.01 -0.05 0.01 -0.02 0.01 -0.01 3 6 -0.02 0.06 0.01 -0.07 0.20 0.01 -0.02 -0.02 0.01 4 6 0.01 0.05 -0.04 0.02 0.00 0.01 -0.01 -0.05 -0.04 5 6 0.02 -0.05 -0.01 0.03 0.03 0.01 0.01 -0.02 -0.04 6 6 0.02 0.03 -0.03 0.03 -0.06 0.04 -0.01 0.02 -0.01 7 6 -0.01 0.02 -0.01 -0.02 -0.03 -0.02 -0.02 0.01 0.02 8 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.03 -0.02 -0.01 9 6 0.01 0.03 -0.01 0.00 -0.01 0.03 -0.01 -0.05 -0.04 10 6 -0.00 -0.02 0.02 -0.00 0.01 0.02 0.03 -0.06 -0.01 11 6 -0.04 0.07 -0.01 -0.00 0.01 0.02 -0.02 0.00 0.01 12 7 -0.01 -0.07 0.06 0.01 0.01 -0.01 0.01 -0.04 0.02 13 7 0.02 0.09 -0.09 0.03 0.01 -0.00 -0.03 -0.04 -0.02 14 7 -0.00 -0.01 0.00 0.03 -0.04 0.00 -0.02 0.04 0.01 15 8 0.01 -0.01 -0.06 0.01 -0.08 0.02 -0.01 0.01 -0.00 16 8 0.03 -0.05 -0.03 0.05 -0.04 -0.00 -0.03 -0.01 -0.00 17 8 -0.03 -0.10 -0.14 -0.04 -0.06 0.01 -0.05 0.02 0.01 18 8 0.05 -0.17 0.22 -0.04 0.12 -0.14 0.11 -0.01 -0.09 19 8 -0.03 0.02 -0.01 -0.11 -0.15 -0.14 -0.03 0.06 0.07 20 8 -0.08 -0.02 0.05 0.03 0.01 0.01 0.12 -0.07 -0.00 21 8 0.03 0.24 0.05 0.03 0.10 0.06 0.05 0.14 0.06 22 8 0.02 -0.01 0.05 0.02 0.01 0.08 -0.05 -0.02 -0.01 23 1 -0.05 0.12 0.09 -0.07 0.39 0.25 -0.02 -0.04 -0.02 24 1 -0.05 0.11 -0.06 -0.18 0.35 -0.22 0.01 -0.04 0.03 25 1 -0.01 -0.17 -0.13 0.08 0.11 0.09 -0.00 0.00 -0.02 26 1 0.03 0.06 -0.03 0.03 -0.05 0.04 0.01 0.02 0.01 27 1 0.01 -0.03 0.04 0.02 -0.04 0.02 -0.07 -0.01 -0.02 28 1 0.02 0.06 0.02 0.01 -0.00 0.04 -0.02 -0.04 -0.03 29 1 0.04 -0.04 0.01 -0.03 0.01 0.02 0.05 -0.07 -0.02 30 1 -0.18 0.05 0.04 -0.07 -0.00 0.05 -0.08 -0.04 0.09 31 1 -0.00 -0.01 0.01 0.03 -0.00 -0.05 -0.01 0.04 0.06 32 1 0.19 -0.39 0.30 -0.14 0.25 -0.19 0.13 0.07 -0.09 33 1 -0.04 0.02 -0.04 -0.12 -0.14 -0.17 -0.05 0.06 0.04 34 1 -0.00 -0.07 0.09 -0.04 0.02 -0.02 0.03 -0.05 -0.03 35 1 -0.11 0.12 -0.02 0.04 0.14 0.09 0.33 0.51 0.34 36 1 0.03 -0.03 0.13 0.07 -0.03 0.30 -0.03 -0.01 -0.01 37 1 0.12 -0.31 -0.29 0.00 -0.15 -0.03 -0.30 0.30 0.33 38 1 0.03 0.10 -0.11 0.05 0.02 -0.02 -0.05 0.01 -0.06 39 1 -0.02 -0.15 0.13 -0.00 -0.02 0.00 0.02 -0.08 0.08 40 1 0.02 0.08 -0.08 0.05 -0.02 -0.02 -0.08 -0.01 0.07 10 11 12 A A A Frequencies -- 222.0500 223.0655 235.4181 Red. masses -- 1.6981 1.3803 1.8253 Frc consts -- 0.0493 0.0405 0.0596 IR Inten -- 102.2627 200.7757 108.3451 Dip. str. -- 1837.2739 3590.7580 1836.0171 Rot. str. -- 190.3717 -884.9183 724.5819 E-M angle -- 74.8462 133.5655 40.9105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 -0.02 0.02 -0.01 0.01 0.02 2 6 0.01 -0.01 -0.03 -0.01 0.00 0.02 -0.00 -0.01 0.00 3 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 4 6 0.00 0.03 -0.00 0.00 -0.02 -0.00 -0.01 -0.02 -0.01 5 6 0.01 0.00 0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.00 6 6 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 8 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 6 0.00 0.03 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 10 6 -0.02 0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 11 6 0.02 0.00 -0.04 -0.01 0.00 0.02 -0.00 -0.01 0.00 12 7 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 13 7 -0.00 0.02 0.00 -0.01 -0.04 0.02 -0.03 -0.03 0.03 14 7 0.00 0.04 -0.03 0.02 0.08 -0.05 -0.05 0.02 0.08 15 8 0.03 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.00 0.01 16 8 0.00 -0.03 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.00 17 8 -0.08 -0.03 -0.02 0.01 -0.00 0.00 -0.01 -0.01 -0.00 18 8 -0.00 -0.01 0.04 0.06 0.00 -0.03 0.13 -0.01 -0.04 19 8 0.01 -0.03 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 20 8 -0.11 0.04 0.01 -0.01 -0.01 -0.00 -0.14 0.03 -0.02 21 8 0.06 -0.08 0.01 -0.04 0.06 -0.02 0.00 0.01 0.01 22 8 0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 23 1 0.03 0.02 0.01 0.01 0.01 0.00 0.03 0.00 -0.01 24 1 0.01 0.02 -0.02 0.01 0.01 -0.01 0.03 0.00 -0.00 25 1 0.03 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.01 26 1 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 27 1 0.03 -0.02 0.03 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 28 1 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.00 -0.02 -0.02 29 1 -0.02 0.03 -0.00 0.03 -0.01 -0.00 0.02 0.03 -0.00 30 1 0.03 0.02 -0.08 -0.02 -0.01 0.04 -0.01 -0.02 0.02 31 1 -0.11 -0.30 0.33 -0.12 -0.38 0.45 0.07 0.32 -0.18 32 1 -0.03 -0.03 0.03 -0.06 0.11 -0.10 -0.13 0.19 -0.19 33 1 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.03 -0.03 -0.00 34 1 0.13 -0.01 0.09 0.18 -0.03 0.06 0.57 -0.07 0.20 35 1 0.47 0.30 0.27 -0.28 -0.14 -0.15 -0.01 0.01 0.01 36 1 0.03 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.02 37 1 -0.28 0.14 0.26 0.18 -0.18 -0.21 0.06 -0.10 -0.09 38 1 -0.02 -0.05 0.08 -0.04 -0.09 0.08 -0.08 -0.09 0.10 39 1 0.01 0.14 -0.11 0.03 0.11 -0.08 0.04 0.18 -0.11 40 1 -0.07 -0.22 0.23 -0.13 -0.35 0.37 0.02 0.40 -0.29 13 14 15 A A A Frequencies -- 249.3763 257.5120 278.3271 Red. masses -- 1.1732 1.9201 1.5431 Frc consts -- 0.0430 0.0750 0.0704 IR Inten -- 216.4067 8.7819 183.0824 Dip. str. -- 3461.9676 136.0495 2624.2095 Rot. str. -- -71.7792 -35.6522 5.2942 E-M angle -- 95.1257 121.1941 89.6568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.05 0.00 0.00 0.03 -0.01 -0.01 2 6 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.03 0.01 3 6 0.00 0.01 0.00 -0.05 -0.01 0.01 -0.02 -0.00 0.00 4 6 0.00 -0.01 -0.01 0.03 0.00 -0.01 0.01 -0.01 -0.00 5 6 0.01 0.02 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 -0.00 6 6 0.00 -0.01 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.00 7 6 0.00 -0.00 0.01 -0.03 -0.02 -0.01 -0.01 0.01 -0.01 8 6 -0.00 -0.01 -0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 9 6 -0.00 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 -0.03 10 6 0.00 -0.00 -0.01 0.03 0.01 0.00 0.04 -0.01 -0.02 11 6 0.00 -0.01 0.00 0.02 -0.00 -0.01 0.00 0.00 0.01 12 7 0.01 0.01 -0.01 0.04 -0.01 0.01 0.03 -0.02 -0.00 13 7 -0.01 -0.02 0.01 0.05 0.02 -0.02 0.03 -0.00 -0.02 14 7 -0.01 0.01 0.01 0.06 -0.02 -0.00 0.04 -0.03 -0.01 15 8 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.03 0.04 16 8 -0.00 -0.01 -0.00 0.01 -0.02 0.01 -0.04 0.03 0.01 17 8 0.01 -0.00 0.01 0.07 0.02 0.03 -0.06 0.00 -0.00 18 8 -0.04 0.05 -0.04 -0.10 -0.03 0.01 -0.10 0.00 -0.01 19 8 0.00 -0.01 0.00 -0.09 0.03 0.05 -0.02 0.05 0.04 20 8 -0.03 0.00 -0.01 -0.04 0.02 -0.02 0.03 -0.00 -0.01 21 8 0.00 0.02 -0.01 -0.02 0.06 -0.07 0.01 -0.04 0.03 22 8 -0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.01 -0.00 0.01 23 1 0.01 0.02 0.01 -0.06 -0.01 0.02 -0.02 -0.01 0.00 24 1 -0.00 0.01 -0.01 -0.07 -0.01 0.01 -0.02 -0.01 0.01 25 1 0.02 0.05 0.02 -0.00 -0.04 -0.05 0.00 -0.01 0.00 26 1 0.01 0.00 0.02 0.01 -0.01 -0.02 0.00 -0.02 0.01 27 1 -0.01 -0.01 -0.00 0.03 -0.02 0.01 -0.01 0.03 -0.04 28 1 0.00 -0.01 -0.01 0.04 0.00 0.02 0.00 -0.01 -0.04 29 1 0.01 0.00 -0.01 0.04 0.03 0.01 0.06 -0.01 -0.02 30 1 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.03 0.00 0.01 31 1 0.00 0.03 0.02 0.04 -0.06 0.03 0.04 0.00 -0.07 32 1 0.78 -0.34 0.41 -0.29 -0.01 -0.09 -0.10 -0.03 -0.01 33 1 -0.00 -0.02 -0.01 -0.12 0.07 0.01 -0.03 0.06 0.02 34 1 0.26 -0.03 0.08 0.54 -0.04 0.16 0.51 -0.06 0.13 35 1 -0.06 -0.04 -0.04 -0.20 -0.06 -0.14 0.27 0.22 0.21 36 1 0.05 0.01 0.05 -0.03 -0.01 0.04 -0.02 -0.00 0.00 37 1 -0.01 0.04 0.03 -0.24 0.44 0.38 0.28 -0.44 -0.41 38 1 -0.02 -0.00 -0.01 0.04 -0.02 0.02 0.06 0.05 -0.08 39 1 0.02 0.05 -0.03 0.05 0.05 -0.04 0.02 -0.11 0.08 40 1 -0.03 0.01 0.02 0.08 0.01 -0.03 0.04 -0.08 0.04 16 17 18 A A A Frequencies -- 280.9286 298.0748 305.1899 Red. masses -- 3.1784 1.6190 1.4999 Frc consts -- 0.1478 0.0848 0.0823 IR Inten -- 19.9607 48.9044 35.4753 Dip. str. -- 283.4575 654.5302 463.7279 Rot. str. -- 29.2554 -180.4916 221.3701 E-M angle -- 62.4337 141.2819 35.4140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 0.01 -0.03 -0.02 -0.01 -0.01 2 6 -0.03 0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 3 6 0.09 0.10 -0.05 0.05 0.05 -0.03 0.03 0.05 0.01 4 6 -0.00 -0.02 0.01 -0.03 -0.02 0.02 -0.02 -0.01 0.00 5 6 -0.04 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.01 0.01 6 6 -0.00 0.02 -0.02 -0.01 0.01 0.00 0.01 0.00 0.00 7 6 0.06 0.04 -0.03 0.03 0.02 -0.01 0.03 0.01 0.01 8 6 0.05 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 9 6 0.02 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.03 10 6 0.03 -0.05 0.02 -0.01 0.00 -0.03 0.01 -0.02 -0.03 11 6 -0.01 0.01 -0.00 -0.04 -0.02 0.03 -0.01 -0.00 0.00 12 7 0.02 -0.06 0.02 -0.01 0.01 -0.03 -0.00 -0.01 -0.01 13 7 -0.03 -0.13 0.09 -0.01 0.03 -0.04 -0.02 -0.02 -0.01 14 7 -0.00 0.01 -0.02 -0.03 -0.01 -0.01 -0.03 0.01 -0.00 15 8 -0.02 0.02 0.00 -0.02 0.00 -0.00 0.02 0.00 0.01 16 8 0.04 -0.00 0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.01 17 8 -0.13 -0.03 -0.01 0.00 -0.02 0.00 -0.04 -0.01 -0.01 18 8 -0.10 0.01 0.02 0.02 0.01 -0.00 -0.06 0.00 0.01 19 8 0.00 0.10 0.04 0.00 0.02 -0.00 0.08 0.04 0.04 20 8 0.01 -0.05 -0.03 -0.00 0.00 0.00 0.01 -0.02 -0.01 21 8 -0.07 0.03 -0.06 0.01 -0.03 0.09 0.04 0.00 0.05 22 8 0.18 0.01 0.01 0.12 0.00 0.01 -0.02 0.02 -0.06 23 1 0.07 0.19 0.07 0.04 0.11 0.04 0.08 0.08 0.03 24 1 0.05 0.18 -0.18 0.05 0.10 -0.12 -0.00 0.07 -0.02 25 1 -0.06 0.00 -0.01 -0.04 0.01 0.04 -0.01 -0.01 0.01 26 1 -0.03 -0.04 -0.03 -0.04 -0.03 -0.02 0.02 0.01 0.01 27 1 0.03 -0.01 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.00 28 1 0.00 -0.02 0.02 0.01 -0.03 -0.03 0.00 -0.02 -0.03 29 1 0.04 -0.03 0.02 -0.02 -0.01 -0.04 0.01 -0.03 -0.03 30 1 0.01 0.00 0.02 -0.06 -0.02 0.03 -0.03 -0.00 0.00 31 1 0.00 -0.01 0.03 0.00 0.10 -0.13 -0.01 0.07 -0.04 32 1 -0.07 -0.07 0.04 -0.00 0.05 -0.01 -0.19 0.04 -0.06 33 1 -0.02 0.18 0.02 0.03 0.16 0.09 0.02 -0.19 -0.14 34 1 -0.18 0.00 -0.10 0.28 -0.05 0.09 0.11 -0.04 0.02 35 1 -0.05 0.13 0.02 -0.12 -0.25 -0.09 -0.14 -0.27 -0.16 36 1 -0.10 -0.05 -0.16 -0.35 -0.08 -0.38 0.58 0.09 0.54 37 1 -0.17 -0.08 0.08 -0.12 0.15 0.15 -0.13 0.07 0.12 38 1 -0.07 -0.30 0.27 0.05 0.19 -0.21 0.00 0.04 -0.06 39 1 0.09 0.33 -0.31 -0.05 -0.27 0.23 -0.01 -0.08 0.07 40 1 0.05 0.27 -0.27 -0.09 -0.24 0.21 -0.07 -0.06 0.07 19 20 21 A A A Frequencies -- 311.7317 323.1160 328.0196 Red. masses -- 2.7234 2.8427 2.3828 Frc consts -- 0.1559 0.1749 0.1511 IR Inten -- 93.7262 2.2865 5.4683 Dip. str. -- 1199.4648 28.2304 66.5053 Rot. str. -- -102.7554 -23.4976 21.6113 E-M angle -- 109.5431 128.0930 40.2820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.05 0.02 -0.03 0.00 -0.04 0.04 2 6 0.04 0.02 0.00 0.04 -0.00 0.04 0.03 0.00 -0.01 3 6 -0.03 -0.05 0.01 0.06 0.01 -0.02 -0.02 -0.01 0.02 4 6 0.01 0.02 -0.04 -0.00 -0.01 -0.04 0.02 -0.00 0.01 5 6 0.03 -0.03 -0.01 0.01 -0.05 -0.03 0.00 0.00 -0.01 6 6 0.03 -0.04 0.02 0.03 -0.05 0.01 0.01 0.01 0.00 7 6 -0.02 -0.02 -0.00 0.03 -0.04 0.01 -0.01 0.01 0.00 8 6 -0.02 -0.01 -0.01 0.03 -0.04 0.02 -0.01 0.01 0.01 9 6 -0.00 0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.01 0.01 10 6 0.00 -0.02 -0.02 -0.03 -0.01 -0.04 -0.02 0.03 0.00 11 6 0.07 0.03 -0.05 0.03 -0.01 -0.01 0.06 0.02 -0.04 12 7 -0.00 -0.01 -0.00 -0.01 0.03 -0.06 -0.01 0.03 -0.00 13 7 -0.02 0.01 -0.03 -0.04 0.02 -0.04 -0.03 -0.13 0.15 14 7 -0.05 0.04 0.04 -0.11 0.09 0.08 0.02 0.01 -0.03 15 8 0.14 0.05 0.09 0.05 -0.01 0.05 0.06 0.03 0.02 16 8 -0.05 0.02 0.02 0.02 -0.00 0.04 0.01 0.00 0.01 17 8 -0.09 -0.02 -0.01 0.11 0.02 0.05 -0.07 -0.05 -0.04 18 8 -0.07 -0.00 -0.04 -0.05 -0.04 -0.05 -0.01 -0.01 0.02 19 8 -0.04 -0.01 0.01 -0.08 0.01 0.08 0.05 -0.02 -0.04 20 8 -0.01 -0.02 -0.01 -0.10 -0.01 0.01 -0.00 0.04 0.03 21 8 0.18 0.04 0.05 -0.04 0.03 -0.09 0.01 0.07 -0.13 22 8 -0.02 -0.01 0.02 0.10 0.01 0.00 -0.05 -0.01 -0.00 23 1 -0.04 -0.07 -0.02 0.08 0.04 0.01 -0.03 -0.03 -0.01 24 1 -0.00 -0.06 0.04 0.02 0.03 -0.05 -0.00 -0.02 0.03 25 1 0.11 -0.02 -0.01 0.07 -0.05 -0.03 0.02 -0.01 -0.02 26 1 0.03 -0.04 0.02 0.03 -0.07 0.02 0.00 0.03 -0.01 27 1 -0.01 0.01 -0.04 0.03 -0.02 -0.00 -0.01 0.01 0.01 28 1 0.00 0.03 -0.02 0.06 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.02 -0.03 -0.03 -0.05 -0.04 -0.05 -0.03 0.03 -0.00 30 1 0.04 0.03 -0.05 0.06 -0.02 0.01 0.07 0.02 -0.04 31 1 -0.04 -0.03 0.20 -0.00 0.25 0.04 0.11 0.35 -0.42 32 1 -0.06 -0.03 -0.04 -0.08 -0.04 -0.06 -0.07 -0.00 -0.01 33 1 -0.01 0.11 0.10 -0.15 0.01 -0.06 0.09 -0.01 0.05 34 1 -0.23 -0.01 -0.07 -0.37 -0.04 -0.05 0.04 0.01 0.05 35 1 -0.18 -0.49 -0.36 0.13 0.36 0.17 -0.06 0.11 -0.07 36 1 -0.32 -0.05 -0.29 0.19 0.02 0.11 -0.12 -0.01 -0.08 37 1 -0.07 -0.14 0.02 0.26 -0.09 -0.17 -0.15 -0.06 0.10 38 1 -0.06 -0.08 0.07 -0.01 0.15 -0.19 0.06 0.14 -0.14 39 1 0.03 0.15 -0.12 -0.03 -0.17 0.13 -0.08 -0.33 0.29 40 1 -0.08 0.18 -0.08 -0.28 -0.07 0.25 -0.04 -0.35 0.32 22 23 24 A A A Frequencies -- 335.6431 348.1681 357.1850 Red. masses -- 3.2777 5.8339 3.5392 Frc consts -- 0.2176 0.4167 0.2660 IR Inten -- 12.9348 6.3254 9.3646 Dip. str. -- 153.7413 72.4783 104.5937 Rot. str. -- 24.7297 -31.4605 -18.2740 E-M angle -- 62.0845 147.3329 110.8805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.08 0.02 -0.05 -0.10 0.02 -0.00 2 6 0.00 -0.04 -0.00 0.08 0.03 0.02 0.03 0.04 0.02 3 6 0.01 0.11 0.05 -0.06 0.06 0.07 0.06 -0.09 -0.04 4 6 -0.00 -0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.01 -0.00 5 6 0.01 0.01 0.02 -0.00 0.00 0.00 -0.02 0.03 0.03 6 6 0.03 0.00 0.04 -0.00 -0.01 0.03 -0.01 0.04 0.02 7 6 0.02 -0.00 0.06 -0.02 0.04 0.04 0.00 0.00 -0.01 8 6 -0.05 -0.01 0.01 0.03 0.01 0.03 -0.01 -0.00 0.05 9 6 -0.02 -0.02 -0.03 -0.01 -0.08 0.07 -0.04 -0.06 0.07 10 6 -0.00 -0.04 -0.01 -0.06 -0.08 0.00 -0.07 -0.05 0.03 11 6 -0.01 -0.03 -0.02 0.05 0.04 -0.01 0.02 0.02 -0.02 12 7 -0.01 -0.02 0.01 -0.07 0.00 -0.04 -0.12 0.00 0.03 13 7 -0.01 0.02 -0.04 -0.04 0.07 -0.07 -0.05 0.08 -0.01 14 7 -0.03 0.01 0.01 -0.11 0.01 0.01 -0.06 -0.06 -0.07 15 8 0.05 0.03 0.04 -0.00 -0.12 -0.05 0.07 0.12 0.06 16 8 -0.14 -0.03 0.02 0.39 0.01 -0.03 0.02 0.02 0.09 17 8 0.15 -0.04 -0.03 -0.10 0.08 0.10 0.03 -0.05 -0.06 18 8 -0.10 0.03 0.05 -0.01 -0.01 0.03 0.02 0.03 0.03 19 8 0.19 -0.06 -0.02 0.11 0.04 0.04 -0.06 -0.07 -0.08 20 8 0.04 -0.04 -0.02 0.05 -0.08 -0.08 0.12 -0.06 -0.06 21 8 -0.04 0.05 -0.05 0.00 -0.02 -0.06 -0.01 0.04 -0.06 22 8 -0.08 0.01 -0.06 -0.14 -0.01 -0.01 0.12 0.00 0.01 23 1 0.11 0.24 0.18 -0.02 0.13 0.13 0.00 -0.20 -0.17 24 1 0.00 0.22 -0.14 -0.04 0.12 -0.03 0.10 -0.19 0.11 25 1 0.05 0.01 0.02 0.02 -0.01 -0.01 -0.00 0.03 0.02 26 1 0.01 0.01 0.03 -0.01 0.04 0.00 -0.02 0.04 0.00 27 1 -0.08 -0.02 0.04 -0.04 0.03 0.02 -0.02 0.02 0.01 28 1 -0.02 -0.01 -0.03 0.02 -0.02 0.12 -0.06 -0.02 0.10 29 1 0.02 -0.04 -0.02 -0.15 -0.04 0.02 -0.13 -0.01 0.06 30 1 -0.06 -0.04 -0.01 0.15 0.03 0.03 0.06 0.01 0.01 31 1 -0.05 -0.09 0.14 -0.11 -0.03 0.10 -0.16 -0.23 -0.02 32 1 -0.21 0.00 -0.01 -0.09 -0.00 -0.01 -0.02 0.06 0.01 33 1 0.30 -0.07 0.19 0.17 0.02 0.15 -0.09 -0.09 -0.15 34 1 0.11 -0.03 -0.00 0.42 -0.02 0.00 0.57 0.02 0.03 35 1 0.07 0.30 0.15 -0.00 -0.02 -0.06 0.00 0.11 0.01 36 1 -0.38 -0.06 -0.27 -0.39 -0.06 -0.19 0.32 0.05 0.13 37 1 0.09 0.15 0.00 0.04 -0.18 -0.03 -0.06 0.00 0.07 38 1 -0.03 -0.06 0.05 -0.04 0.08 -0.08 -0.06 0.05 0.02 39 1 0.01 0.09 -0.08 -0.06 -0.02 0.02 -0.11 0.05 0.01 40 1 -0.02 0.15 -0.12 -0.16 0.04 -0.00 0.06 0.02 -0.18 25 26 27 A A A Frequencies -- 386.4785 404.5270 433.2003 Red. masses -- 4.9406 5.6699 5.2553 Frc consts -- 0.4348 0.5467 0.5811 IR Inten -- 8.6660 29.6698 12.7181 Dip. str. -- 89.4538 292.5998 117.1230 Rot. str. -- -26.6295 40.7912 -38.1651 E-M angle -- 130.4983 71.5045 133.2792 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.10 -0.03 -0.08 -0.03 -0.08 -0.01 0.03 2 6 -0.01 0.06 0.05 -0.02 -0.01 -0.08 -0.01 0.12 0.05 3 6 -0.05 -0.05 0.01 0.09 -0.03 0.06 0.03 0.06 0.05 4 6 0.00 -0.01 0.02 -0.00 0.09 -0.02 0.00 0.09 -0.07 5 6 -0.03 0.06 0.04 0.02 0.17 0.05 -0.05 -0.05 -0.14 6 6 -0.05 0.09 0.01 0.02 0.04 0.06 -0.07 -0.02 -0.02 7 6 -0.03 0.05 -0.01 0.04 -0.02 0.13 0.02 -0.09 0.09 8 6 0.03 0.03 0.05 -0.01 0.02 0.01 0.07 0.02 0.09 9 6 0.06 -0.02 0.02 -0.00 0.06 -0.07 0.10 0.10 -0.09 10 6 0.07 -0.07 -0.04 0.04 -0.04 -0.06 0.08 0.02 -0.09 11 6 -0.02 0.04 0.07 0.03 0.04 -0.08 0.04 0.15 0.02 12 7 0.17 -0.07 -0.12 0.03 -0.08 -0.03 -0.02 -0.04 0.04 13 7 0.05 -0.08 -0.11 -0.03 -0.12 0.02 -0.06 -0.01 0.07 14 7 -0.03 0.11 0.13 -0.07 0.04 0.00 -0.04 -0.05 -0.08 15 8 -0.05 0.13 0.01 -0.06 -0.13 -0.10 -0.15 0.03 -0.03 16 8 0.08 0.04 0.11 -0.07 -0.01 -0.09 0.05 0.08 0.17 17 8 0.01 -0.11 -0.12 0.00 0.14 0.04 0.06 -0.04 -0.11 18 8 -0.02 0.06 0.06 0.01 0.14 0.22 0.01 -0.11 -0.10 19 8 -0.01 -0.05 -0.13 -0.16 -0.15 0.06 -0.00 -0.13 0.09 20 8 -0.05 -0.07 -0.05 0.07 -0.05 -0.03 0.02 0.01 0.03 21 8 -0.08 -0.04 0.04 0.10 0.01 -0.03 0.03 -0.07 0.03 22 8 -0.06 -0.01 0.02 0.03 0.00 -0.00 -0.04 0.02 -0.00 23 1 -0.12 -0.15 -0.09 0.12 -0.08 -0.01 0.15 0.21 0.20 24 1 -0.00 -0.13 0.13 0.17 -0.07 0.12 -0.07 0.17 -0.13 25 1 -0.09 0.06 0.05 0.06 0.14 0.01 -0.04 -0.10 -0.19 26 1 -0.04 0.09 0.01 -0.00 0.10 0.01 -0.03 -0.03 0.02 27 1 -0.01 0.05 0.03 -0.04 0.00 0.05 0.09 0.07 0.01 28 1 0.09 -0.01 0.03 -0.01 0.08 -0.04 0.23 0.14 -0.05 29 1 0.04 -0.07 -0.04 0.08 -0.07 -0.08 0.18 -0.04 -0.13 30 1 0.05 0.03 0.10 -0.03 0.08 -0.16 0.15 0.17 -0.02 31 1 0.15 0.30 0.27 0.03 0.18 -0.01 -0.10 -0.10 -0.16 32 1 -0.07 0.06 0.03 -0.21 0.08 0.11 0.09 -0.13 -0.06 33 1 0.05 -0.01 -0.01 -0.28 -0.21 -0.19 -0.05 -0.23 -0.02 34 1 -0.07 -0.08 -0.05 0.24 -0.07 0.02 0.02 -0.09 0.05 35 1 -0.00 0.00 0.07 0.10 -0.06 -0.10 0.14 -0.16 -0.08 36 1 0.02 0.01 0.05 -0.08 -0.00 -0.14 -0.14 -0.01 -0.06 37 1 -0.23 0.05 0.22 0.16 0.07 -0.20 -0.09 0.07 0.08 38 1 0.12 -0.08 -0.13 0.04 -0.11 0.00 -0.02 0.05 0.00 39 1 0.17 -0.09 -0.10 0.05 -0.07 -0.01 0.04 0.07 0.04 40 1 -0.34 0.10 0.20 -0.19 0.02 0.05 0.08 -0.04 -0.12 28 29 30 A A A Frequencies -- 465.7150 479.7240 496.7073 Red. masses -- 5.8514 1.2480 2.2054 Frc consts -- 0.7477 0.1692 0.3206 IR Inten -- 3.1674 168.5404 21.6533 Dip. str. -- 27.1322 1401.5869 173.9122 Rot. str. -- 19.8445 65.0797 53.6881 E-M angle -- 52.1336 85.8033 70.9597 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.01 -0.03 -0.00 0.00 0.02 -0.08 -0.06 2 6 -0.05 0.04 -0.01 -0.00 -0.02 0.02 0.01 0.01 0.00 3 6 0.04 0.03 -0.03 -0.02 0.00 -0.03 0.01 0.01 -0.01 4 6 0.04 -0.05 -0.04 0.01 0.03 -0.01 -0.04 -0.01 -0.02 5 6 -0.06 0.01 -0.14 0.01 0.02 -0.01 -0.01 -0.01 -0.01 6 6 -0.09 0.08 -0.08 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 7 6 -0.02 -0.01 0.04 -0.00 -0.01 -0.02 -0.01 -0.02 0.01 8 6 -0.03 -0.02 0.15 0.02 -0.02 0.01 -0.02 -0.01 0.01 9 6 -0.02 -0.11 0.19 0.03 0.03 -0.02 -0.06 0.01 0.04 10 6 -0.09 -0.07 0.13 0.02 -0.00 -0.03 -0.04 0.11 0.05 11 6 0.07 -0.06 -0.08 0.01 0.01 -0.00 0.00 0.00 -0.01 12 7 0.03 0.06 -0.05 -0.01 -0.01 0.00 0.01 -0.04 -0.04 13 7 0.06 0.02 -0.02 -0.01 0.00 0.02 -0.02 -0.11 -0.08 14 7 0.08 0.03 0.07 -0.03 -0.01 -0.01 -0.02 0.02 -0.01 15 8 -0.15 0.04 -0.11 -0.02 -0.01 0.00 0.00 0.00 0.00 16 8 -0.12 -0.02 0.12 -0.01 -0.02 0.02 0.02 0.00 0.02 17 8 -0.07 0.14 0.07 0.01 -0.00 0.04 0.00 0.01 -0.00 18 8 -0.01 -0.08 -0.02 0.01 0.02 0.02 -0.00 -0.02 -0.01 19 8 0.08 -0.08 -0.04 -0.02 -0.01 -0.04 0.01 -0.02 0.01 20 8 -0.04 -0.05 -0.07 0.00 -0.01 -0.00 0.06 0.14 0.08 21 8 0.18 0.05 -0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.01 22 8 0.07 0.01 -0.02 -0.01 -0.02 -0.02 0.02 0.00 -0.01 23 1 0.09 0.10 0.05 -0.05 0.01 -0.01 0.04 0.03 0.01 24 1 0.01 0.09 -0.11 -0.03 0.01 -0.03 -0.00 0.03 -0.04 25 1 -0.17 -0.04 -0.19 0.02 0.02 -0.02 -0.00 -0.01 -0.01 26 1 -0.04 0.11 -0.04 0.00 -0.01 0.00 -0.01 0.00 -0.01 27 1 -0.04 -0.02 0.14 0.04 -0.03 0.02 -0.02 -0.00 0.00 28 1 -0.06 -0.03 0.26 0.06 0.04 -0.01 -0.03 0.02 0.05 29 1 -0.25 0.03 0.19 0.04 -0.03 -0.04 -0.08 0.15 0.07 30 1 0.10 -0.09 -0.02 -0.00 0.03 -0.03 0.03 -0.00 0.01 31 1 0.13 0.13 0.02 -0.03 -0.01 -0.02 -0.04 -0.20 0.38 32 1 -0.01 -0.15 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 33 1 0.17 -0.04 0.15 0.21 0.68 0.59 0.06 0.10 0.13 34 1 0.01 0.12 -0.11 0.01 -0.04 0.01 0.11 0.12 0.10 35 1 0.06 -0.09 -0.13 0.03 -0.00 -0.01 0.01 -0.01 -0.02 36 1 0.12 0.01 0.05 0.22 0.01 0.21 0.07 0.00 0.04 37 1 0.13 -0.04 -0.19 0.04 -0.01 -0.00 0.01 0.00 -0.01 38 1 0.03 0.05 -0.05 0.02 0.04 -0.02 -0.02 -0.20 0.00 39 1 -0.02 0.01 -0.08 0.01 0.04 -0.01 -0.11 -0.50 0.25 40 1 -0.01 -0.08 0.19 -0.02 -0.01 -0.01 -0.07 0.36 -0.32 31 32 33 A A A Frequencies -- 510.5808 521.2471 530.0347 Red. masses -- 3.0225 2.4873 3.2321 Frc consts -- 0.4642 0.3982 0.5350 IR Inten -- 40.5712 45.0195 38.6328 Dip. str. -- 317.0007 344.5596 290.7764 Rot. str. -- -30.1953 251.6010 -155.7552 E-M angle -- 101.8682 32.6667 123.4391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 0.04 0.03 0.05 0.00 0.01 0.01 2 6 0.01 -0.10 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.07 3 6 -0.05 -0.01 -0.04 0.03 0.00 0.01 0.10 0.01 0.08 4 6 0.02 0.03 -0.02 0.07 0.00 0.01 -0.02 -0.07 0.00 5 6 -0.05 0.03 -0.03 0.07 -0.02 -0.02 -0.03 -0.09 0.01 6 6 -0.09 0.06 0.02 0.05 -0.01 0.04 -0.01 0.11 0.09 7 6 -0.04 0.09 -0.03 -0.00 0.05 0.03 -0.01 0.14 0.14 8 6 0.00 -0.01 0.05 -0.05 0.07 -0.02 -0.03 0.09 0.09 9 6 0.06 0.05 -0.06 -0.03 -0.00 -0.05 0.03 -0.01 -0.03 10 6 0.05 0.02 -0.09 -0.07 -0.07 -0.05 0.05 0.03 -0.04 11 6 0.06 -0.04 -0.01 0.03 0.02 0.03 -0.05 -0.06 -0.01 12 7 0.01 -0.00 -0.01 -0.05 0.11 -0.04 0.03 -0.01 0.02 13 7 -0.01 0.00 0.04 0.04 0.01 0.09 -0.02 -0.01 0.01 14 7 -0.03 -0.01 -0.02 0.06 0.05 0.03 0.02 -0.03 -0.00 15 8 -0.05 -0.01 0.01 -0.07 -0.07 -0.01 0.07 0.01 -0.02 16 8 -0.02 -0.08 0.03 -0.00 0.05 -0.02 0.05 -0.02 -0.06 17 8 0.01 -0.08 0.17 0.01 -0.06 -0.05 -0.03 0.06 -0.02 18 8 0.01 -0.00 0.02 -0.03 -0.01 -0.02 -0.07 -0.08 -0.09 19 8 0.04 0.09 -0.09 -0.03 0.01 -0.01 -0.05 -0.08 -0.06 20 8 -0.00 0.01 0.02 -0.03 -0.09 -0.05 -0.01 0.03 0.03 21 8 0.07 0.02 -0.04 -0.00 -0.01 0.01 -0.04 0.01 0.01 22 8 0.02 0.01 0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.02 23 1 -0.13 -0.08 -0.11 0.01 -0.05 -0.05 0.06 -0.12 -0.06 24 1 0.00 -0.07 0.05 0.11 -0.04 0.07 0.29 -0.08 0.22 25 1 -0.06 0.01 -0.06 0.09 -0.02 -0.02 -0.06 -0.09 0.01 26 1 -0.09 0.04 0.03 0.11 0.02 0.10 0.04 0.29 0.08 27 1 -0.02 -0.06 0.16 -0.10 0.07 -0.01 -0.18 0.04 0.21 28 1 0.16 0.03 -0.07 -0.07 -0.01 -0.06 0.05 -0.07 -0.08 29 1 0.12 -0.04 -0.13 -0.06 -0.10 -0.07 0.10 0.01 -0.05 30 1 0.02 -0.02 -0.06 0.05 0.02 0.03 -0.08 -0.08 0.03 31 1 -0.10 -0.23 0.22 0.01 -0.18 0.32 -0.04 -0.13 0.05 32 1 -0.02 0.00 0.00 -0.04 -0.06 -0.02 -0.03 -0.03 -0.07 33 1 -0.05 -0.36 -0.38 0.00 0.12 0.07 0.04 0.16 0.19 34 1 -0.04 -0.10 0.04 -0.00 -0.06 -0.06 -0.09 -0.04 0.03 35 1 0.02 0.04 -0.02 0.01 -0.02 0.00 -0.07 0.01 0.03 36 1 -0.07 -0.00 -0.06 0.03 -0.01 0.01 0.06 -0.01 0.03 37 1 0.08 -0.13 0.07 -0.07 -0.01 0.07 -0.00 0.05 -0.06 38 1 0.08 0.25 -0.22 -0.01 -0.05 0.17 0.05 0.33 -0.34 39 1 0.02 -0.08 0.12 -0.14 -0.45 0.45 0.07 0.21 -0.15 40 1 0.03 0.22 -0.24 0.09 0.30 -0.20 0.08 0.04 -0.08 34 35 36 A A A Frequencies -- 535.3999 542.5181 566.6540 Red. masses -- 1.8839 1.6930 4.0667 Frc consts -- 0.3182 0.2936 0.7694 IR Inten -- 18.0478 156.2646 12.4646 Dip. str. -- 134.4783 1149.0895 87.7540 Rot. str. -- 64.2372 -159.9104 -12.1767 E-M angle -- 63.3980 107.3100 99.9571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 -0.01 0.03 0.03 -0.05 -0.07 -0.01 2 6 0.00 0.03 -0.03 0.02 -0.01 -0.02 -0.05 -0.04 -0.07 3 6 -0.02 -0.00 0.01 0.01 -0.00 0.02 -0.04 -0.01 0.00 4 6 -0.01 -0.02 0.05 -0.03 -0.03 0.01 0.07 0.12 0.01 5 6 -0.04 0.02 0.04 -0.07 0.02 0.01 0.11 -0.05 -0.07 6 6 0.00 -0.01 -0.06 -0.03 0.05 -0.03 0.11 0.01 -0.05 7 6 0.03 -0.08 -0.03 0.01 -0.01 0.02 0.01 0.05 -0.03 8 6 0.05 -0.05 -0.03 0.03 -0.04 0.02 0.09 -0.01 0.12 9 6 0.04 -0.03 0.02 0.05 -0.03 -0.03 0.09 0.10 0.12 10 6 0.03 -0.02 -0.00 0.06 -0.01 -0.05 -0.02 -0.03 0.04 11 6 -0.01 -0.02 0.01 -0.01 -0.03 -0.00 -0.11 0.06 -0.01 12 7 0.03 0.06 -0.04 0.03 0.04 0.00 -0.02 -0.02 -0.05 13 7 -0.01 -0.02 0.09 -0.02 0.05 -0.03 0.01 -0.03 0.09 14 7 0.01 -0.02 0.00 0.03 -0.00 -0.03 -0.09 0.02 -0.03 15 8 0.05 0.05 -0.02 0.06 0.06 -0.01 0.08 0.04 -0.01 16 8 -0.02 0.00 -0.00 0.02 -0.03 0.01 -0.05 -0.10 -0.01 17 8 -0.03 0.06 -0.03 -0.03 0.04 0.03 -0.00 0.10 0.02 18 8 0.03 0.03 0.03 0.00 0.02 0.00 -0.03 -0.06 -0.07 19 8 -0.00 -0.04 0.05 -0.01 -0.05 0.00 0.01 0.04 -0.07 20 8 -0.04 -0.03 -0.02 -0.04 -0.01 -0.00 0.03 -0.04 -0.04 21 8 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.10 -0.04 0.09 22 8 -0.03 0.00 0.01 -0.02 -0.00 0.00 -0.04 -0.00 0.02 23 1 0.04 0.08 0.09 0.03 0.02 0.03 -0.10 -0.07 -0.05 24 1 -0.11 0.06 -0.08 -0.00 0.01 0.00 0.00 -0.05 0.07 25 1 -0.09 0.03 0.06 -0.13 0.02 0.02 0.14 -0.07 -0.10 26 1 -0.07 -0.04 -0.12 -0.07 0.07 -0.08 0.19 0.03 0.02 27 1 0.11 -0.02 -0.09 0.00 -0.04 0.03 0.21 -0.09 0.23 28 1 0.03 -0.06 0.00 0.11 -0.06 -0.06 0.13 0.20 0.21 29 1 -0.01 -0.03 -0.01 0.10 -0.04 -0.07 -0.12 -0.01 0.05 30 1 -0.02 -0.02 0.02 -0.02 -0.05 0.03 -0.24 0.12 -0.12 31 1 -0.09 -0.30 0.29 -0.02 -0.04 -0.10 -0.03 0.08 0.04 32 1 0.02 0.07 0.02 0.03 0.03 0.02 0.00 -0.13 -0.05 33 1 -0.02 -0.01 0.02 -0.00 -0.02 0.03 -0.02 -0.12 -0.18 34 1 -0.04 -0.03 -0.03 -0.09 -0.08 0.00 0.17 0.05 -0.03 35 1 -0.05 0.02 0.01 -0.04 0.02 0.02 0.04 -0.07 0.04 36 1 -0.03 0.01 -0.00 -0.00 0.00 0.01 -0.10 -0.01 -0.05 37 1 -0.01 0.01 -0.05 0.02 -0.02 -0.03 0.09 0.16 -0.16 38 1 0.15 0.49 -0.46 -0.21 -0.47 0.54 0.09 -0.15 0.19 39 1 0.03 -0.08 0.12 -0.00 -0.34 0.39 -0.04 -0.20 0.12 40 1 0.09 0.25 -0.26 0.11 -0.04 -0.02 -0.17 0.05 -0.04 37 38 39 A A A Frequencies -- 610.5527 625.4350 631.8075 Red. masses -- 5.3496 4.5551 5.6187 Frc consts -- 1.1749 1.0498 1.3215 IR Inten -- 25.7066 10.3010 43.5147 Dip. str. -- 167.9689 65.7056 274.7632 Rot. str. -- 30.0068 -20.0644 -55.4374 E-M angle -- 59.6980 116.3668 117.2781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.04 -0.06 -0.03 0.11 0.03 0.05 2 6 0.01 0.01 0.07 0.14 -0.02 0.01 -0.00 -0.05 0.01 3 6 0.06 0.00 0.08 -0.01 -0.01 -0.04 -0.01 -0.01 -0.05 4 6 0.07 -0.07 -0.09 0.06 0.05 0.12 -0.10 0.15 -0.16 5 6 0.16 0.10 -0.20 -0.10 -0.03 0.04 -0.05 0.05 -0.09 6 6 0.20 0.11 -0.15 -0.07 0.04 -0.11 -0.09 0.03 0.03 7 6 0.08 -0.01 -0.01 -0.06 -0.05 0.03 -0.08 -0.03 0.03 8 6 -0.04 -0.14 -0.06 -0.06 0.06 0.04 -0.14 -0.11 -0.01 9 6 -0.05 -0.11 -0.09 -0.03 0.11 -0.05 -0.14 0.06 -0.09 10 6 -0.06 0.06 -0.07 -0.10 0.01 -0.10 -0.05 -0.05 0.03 11 6 0.01 -0.05 0.09 0.07 0.06 0.12 -0.09 0.19 -0.05 12 7 -0.11 -0.00 0.07 -0.10 -0.08 -0.00 0.04 0.06 0.01 13 7 0.01 -0.02 -0.01 0.13 0.06 0.01 -0.05 -0.10 -0.00 14 7 0.00 0.01 0.02 0.01 0.05 0.05 0.18 0.01 0.05 15 8 -0.02 0.12 -0.09 0.16 -0.05 -0.15 0.09 0.08 0.09 16 8 0.03 -0.03 0.07 -0.08 0.01 0.01 0.13 -0.11 -0.05 17 8 -0.05 -0.02 0.10 -0.07 -0.02 0.06 0.05 -0.01 0.09 18 8 -0.04 0.05 0.07 0.03 -0.04 -0.05 0.02 -0.01 0.01 19 8 -0.03 -0.05 -0.03 0.02 -0.06 0.06 0.03 -0.05 0.05 20 8 0.01 0.08 0.06 0.06 -0.02 0.01 -0.01 -0.07 -0.05 21 8 -0.07 -0.03 0.09 -0.09 -0.01 -0.00 -0.07 -0.05 0.08 22 8 -0.05 -0.01 -0.01 0.05 0.01 -0.01 0.08 0.01 -0.02 23 1 0.06 -0.04 0.03 0.06 0.08 0.05 0.05 0.05 -0.01 24 1 0.10 -0.02 0.12 -0.09 0.06 -0.14 -0.06 0.03 -0.12 25 1 0.06 0.05 -0.25 -0.24 -0.02 0.05 0.09 0.00 -0.17 26 1 0.30 0.06 -0.04 -0.12 0.22 -0.24 -0.09 0.06 0.03 27 1 -0.09 -0.10 -0.13 0.00 0.04 0.06 -0.21 -0.13 0.06 28 1 0.05 -0.14 -0.11 -0.01 0.06 -0.10 -0.09 0.26 0.08 29 1 -0.01 0.06 -0.07 -0.04 -0.05 -0.13 0.01 -0.07 0.02 30 1 0.05 -0.10 0.20 0.05 0.09 0.06 -0.20 0.26 -0.19 31 1 0.02 0.03 0.01 0.15 0.20 0.15 0.14 -0.02 -0.00 32 1 -0.24 -0.26 -0.01 0.14 0.08 0.00 -0.03 -0.04 -0.01 33 1 -0.07 -0.01 -0.09 0.04 -0.09 0.10 0.08 -0.09 0.13 34 1 -0.09 -0.04 0.07 0.10 -0.07 0.03 0.02 0.03 -0.07 35 1 -0.08 -0.03 0.09 -0.13 0.05 0.07 0.17 -0.11 -0.03 36 1 -0.09 -0.02 -0.05 0.06 0.02 -0.01 0.09 0.01 0.00 37 1 -0.02 -0.15 0.10 -0.08 -0.24 0.17 0.10 0.07 -0.03 38 1 -0.04 0.13 -0.15 0.21 -0.02 0.07 -0.06 0.12 -0.22 39 1 -0.11 0.16 -0.13 -0.11 0.08 -0.22 0.00 0.03 -0.04 40 1 -0.01 0.02 0.01 -0.21 0.08 0.07 0.25 -0.01 0.06 40 41 42 A A A Frequencies -- 668.9898 686.3534 730.3721 Red. masses -- 4.6618 6.1622 9.0845 Frc consts -- 1.2292 1.7103 2.8552 IR Inten -- 39.3837 2.6545 7.3270 Dip. str. -- 234.8577 15.4289 40.0213 Rot. str. -- 72.3079 0.2935 -6.9869 E-M angle -- 31.0348 86.1728 101.9442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.07 0.03 -0.12 0.03 0.12 0.52 -0.52 2 6 0.07 -0.05 0.08 -0.11 -0.06 -0.00 -0.03 -0.01 -0.01 3 6 0.13 0.03 0.15 0.08 0.00 0.10 -0.02 -0.01 -0.02 4 6 -0.03 0.07 -0.01 0.07 0.02 0.07 0.05 0.00 0.05 5 6 -0.08 0.03 -0.09 -0.09 -0.00 -0.00 0.03 -0.01 0.01 6 6 -0.01 0.05 -0.06 -0.11 0.04 0.03 0.01 0.01 0.01 7 6 0.10 0.02 0.01 0.08 -0.04 -0.01 -0.01 -0.01 0.00 8 6 0.06 0.07 -0.14 0.12 0.01 -0.10 0.00 -0.01 0.02 9 6 -0.02 0.07 0.06 0.03 0.07 0.00 0.00 0.02 -0.02 10 6 0.05 -0.05 0.21 -0.13 0.02 -0.05 -0.03 0.00 -0.03 11 6 0.04 0.03 0.05 -0.01 -0.10 -0.05 0.02 -0.01 0.02 12 7 0.11 0.03 -0.04 -0.14 -0.04 -0.03 -0.05 -0.16 0.14 13 7 -0.06 -0.01 -0.02 0.14 0.06 0.04 -0.01 -0.13 0.18 14 7 -0.05 -0.04 -0.03 0.02 0.06 0.03 -0.05 -0.11 0.12 15 8 0.04 -0.02 -0.03 -0.13 0.24 0.15 -0.04 0.06 0.02 16 8 -0.08 0.07 -0.08 0.10 -0.06 -0.22 0.02 -0.04 -0.05 17 8 0.01 -0.15 0.13 0.02 -0.05 0.03 -0.01 0.02 -0.02 18 8 0.01 -0.06 -0.04 0.00 -0.04 -0.04 -0.01 -0.00 -0.01 19 8 -0.06 -0.02 -0.01 -0.04 -0.06 0.05 0.01 -0.02 0.02 20 8 -0.02 -0.03 -0.05 0.05 -0.00 0.01 0.01 -0.00 0.01 21 8 -0.03 -0.01 0.01 0.08 0.02 -0.03 0.01 0.01 -0.02 22 8 -0.07 -0.01 -0.01 -0.06 -0.00 0.00 0.01 0.00 0.00 23 1 0.14 -0.01 0.10 0.14 0.06 0.15 -0.01 0.01 -0.00 24 1 0.19 0.01 0.18 0.03 0.05 0.03 -0.04 0.01 -0.04 25 1 -0.14 -0.02 -0.15 -0.17 -0.02 -0.01 0.00 -0.01 0.01 26 1 -0.05 0.01 -0.09 -0.14 -0.18 0.09 0.05 -0.01 0.06 27 1 0.11 0.07 -0.15 0.25 -0.05 -0.03 0.03 -0.04 0.06 28 1 -0.29 0.18 0.15 -0.03 0.00 -0.05 0.04 -0.01 -0.04 29 1 -0.05 0.02 0.25 -0.16 -0.01 -0.07 0.06 -0.00 -0.04 30 1 0.01 0.05 0.01 -0.09 -0.06 -0.13 0.02 0.01 -0.02 31 1 -0.11 -0.10 -0.07 0.17 0.21 0.17 -0.08 -0.18 0.18 32 1 0.03 -0.06 -0.03 0.06 0.03 -0.01 0.01 -0.01 -0.00 33 1 -0.09 0.16 -0.03 -0.08 0.13 0.03 0.01 -0.03 0.02 34 1 0.07 0.22 -0.10 0.08 -0.02 0.03 0.02 -0.04 0.02 35 1 -0.03 0.02 0.03 0.01 0.02 -0.02 -0.02 0.01 -0.02 36 1 -0.06 -0.01 0.02 -0.03 0.00 0.02 0.01 0.00 -0.01 37 1 -0.03 -0.26 0.24 0.04 0.09 -0.05 0.00 0.06 -0.05 38 1 -0.03 -0.02 -0.02 0.21 -0.02 0.10 -0.01 -0.19 0.24 39 1 0.11 -0.11 0.10 -0.19 0.00 -0.18 -0.08 -0.16 0.07 40 1 0.03 -0.09 -0.01 -0.23 0.11 0.03 -0.08 -0.15 0.17 43 44 45 A A A Frequencies -- 735.2016 787.5126 845.1954 Red. masses -- 4.5867 5.8380 5.4473 Frc consts -- 1.4607 2.1332 2.2927 IR Inten -- 14.5859 41.3416 19.6846 Dip. str. -- 79.1468 209.4291 92.9133 Rot. str. -- -4.4110 40.2833 8.1849 E-M angle -- 101.8954 67.0722 64.3531 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 0.07 0.04 0.00 0.01 0.02 0.03 2 6 -0.00 0.03 0.00 -0.00 -0.07 -0.04 -0.03 -0.04 0.01 3 6 0.14 0.05 0.17 -0.01 -0.01 -0.01 -0.08 -0.03 -0.09 4 6 -0.09 0.03 0.02 -0.03 -0.06 -0.14 -0.06 -0.02 0.03 5 6 -0.11 -0.05 0.13 -0.07 0.09 -0.13 0.12 -0.15 0.27 6 6 0.01 -0.08 -0.05 -0.07 -0.05 -0.01 0.15 0.14 -0.01 7 6 0.14 0.04 -0.05 0.06 -0.02 -0.02 0.04 -0.00 -0.02 8 6 0.03 -0.14 0.00 0.21 0.23 0.09 0.11 0.05 -0.02 9 6 -0.03 -0.02 -0.04 0.07 0.07 0.02 -0.03 0.13 -0.06 10 6 -0.08 0.01 -0.06 -0.10 0.00 -0.06 -0.02 -0.00 0.04 11 6 -0.01 0.15 -0.03 -0.13 -0.21 -0.11 -0.07 0.00 -0.07 12 7 -0.07 -0.01 0.03 -0.13 0.00 0.04 -0.05 0.06 0.03 13 7 -0.01 -0.04 -0.03 -0.07 -0.10 -0.05 -0.09 -0.09 -0.11 14 7 0.10 0.02 0.05 0.12 0.02 0.06 0.05 0.01 0.02 15 8 0.00 -0.07 -0.01 0.12 -0.11 0.03 -0.09 0.11 -0.16 16 8 -0.04 -0.06 0.14 0.01 0.14 0.10 0.02 0.01 0.07 17 8 0.01 0.06 -0.02 0.01 -0.03 0.01 0.01 -0.07 0.13 18 8 0.01 -0.02 -0.02 0.02 0.04 0.06 -0.06 -0.03 -0.05 19 8 -0.04 0.11 -0.14 -0.01 0.02 -0.00 0.01 -0.07 0.06 20 8 0.01 -0.02 0.01 0.02 -0.03 -0.00 -0.00 -0.05 -0.02 21 8 0.03 -0.00 -0.04 -0.03 0.01 0.07 0.06 0.01 -0.05 22 8 -0.09 -0.02 -0.00 -0.04 0.00 0.02 -0.01 0.00 0.02 23 1 0.10 -0.07 0.05 -0.03 0.03 0.05 -0.13 0.01 -0.03 24 1 0.26 -0.03 0.30 -0.07 0.02 -0.05 -0.15 0.00 -0.13 25 1 -0.16 -0.03 0.16 0.02 0.08 -0.16 0.04 -0.13 0.31 26 1 -0.18 -0.27 -0.18 -0.14 -0.05 -0.07 0.19 0.28 -0.03 27 1 -0.01 -0.13 -0.01 0.35 0.28 -0.02 0.26 0.05 -0.06 28 1 0.09 -0.00 -0.02 0.05 0.05 -0.00 -0.13 0.11 -0.08 29 1 -0.05 -0.02 -0.08 -0.11 -0.03 -0.08 0.04 -0.07 0.01 30 1 0.03 0.19 -0.11 -0.28 -0.25 -0.01 -0.14 0.06 -0.19 31 1 0.13 0.04 0.08 0.13 0.02 0.05 -0.02 -0.05 -0.06 32 1 0.14 0.20 0.03 -0.09 -0.11 0.01 0.09 0.22 0.01 33 1 -0.08 0.19 -0.21 -0.05 0.08 -0.05 -0.03 -0.02 -0.01 34 1 0.01 -0.06 0.02 0.04 -0.05 0.01 0.05 0.08 -0.05 35 1 0.13 -0.03 -0.09 -0.04 -0.01 0.06 0.08 0.01 -0.06 36 1 -0.10 -0.03 0.05 -0.01 0.02 0.02 -0.00 0.02 -0.05 37 1 0.04 0.09 -0.09 0.01 0.01 -0.01 0.05 -0.05 0.06 38 1 -0.02 -0.01 -0.05 -0.20 -0.03 -0.09 -0.16 -0.05 -0.14 39 1 -0.11 0.01 -0.09 -0.18 0.01 -0.08 -0.07 0.03 0.01 40 1 0.07 0.03 0.05 0.12 0.02 0.06 0.16 -0.02 0.02 46 47 48 A A A Frequencies -- 852.5708 893.1554 927.6144 Red. masses -- 3.6931 4.4916 2.3120 Frc consts -- 1.5816 2.1111 1.1721 IR Inten -- 51.8494 27.3055 60.7617 Dip. str. -- 242.6165 121.9637 261.3185 Rot. str. -- -58.5438 10.7661 -35.3915 E-M angle -- 113.0370 80.7510 135.3167 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 0.00 2 6 0.06 0.09 0.02 -0.02 -0.01 -0.02 -0.03 0.01 0.01 3 6 -0.03 -0.00 -0.04 0.08 -0.02 0.09 -0.10 0.13 -0.06 4 6 -0.01 -0.05 -0.08 -0.01 0.02 0.04 -0.06 0.01 0.06 5 6 0.00 0.00 -0.00 0.04 -0.01 0.01 -0.10 0.06 -0.05 6 6 -0.04 0.01 0.09 0.03 -0.15 -0.13 0.14 -0.02 -0.05 7 6 0.04 0.01 0.00 -0.05 -0.05 -0.02 0.05 0.07 0.00 8 6 0.12 -0.03 0.05 -0.15 0.07 0.09 -0.00 -0.02 0.00 9 6 0.05 0.08 -0.01 -0.13 0.27 -0.07 -0.03 0.05 0.00 10 6 -0.03 -0.01 0.03 0.02 -0.00 0.02 -0.01 0.01 -0.02 11 6 0.18 0.03 0.18 0.03 -0.23 0.06 0.00 -0.03 0.02 12 7 -0.07 0.05 0.03 0.08 0.02 -0.00 0.02 -0.02 -0.01 13 7 -0.07 -0.07 -0.12 -0.02 -0.00 -0.02 -0.02 0.02 -0.01 14 7 0.05 0.01 0.02 -0.03 -0.00 -0.01 0.02 0.00 0.01 15 8 -0.03 0.00 0.01 -0.03 0.08 0.00 -0.00 -0.03 0.05 16 8 -0.08 -0.12 -0.14 0.09 -0.06 0.07 0.01 -0.00 0.00 17 8 -0.02 0.05 -0.07 -0.03 0.04 -0.04 0.00 0.00 -0.02 18 8 -0.01 0.01 0.01 0.02 0.02 0.01 0.01 -0.03 -0.01 19 8 0.00 0.00 -0.00 -0.01 0.05 -0.05 0.03 -0.08 0.08 20 8 0.00 -0.03 -0.01 0.01 -0.06 -0.03 0.01 -0.02 -0.00 21 8 -0.03 -0.02 -0.00 0.03 0.01 -0.01 0.02 0.00 -0.02 22 8 -0.02 -0.00 0.02 0.00 0.00 -0.02 0.03 -0.01 -0.02 23 1 -0.07 -0.01 -0.03 0.21 0.07 0.16 -0.36 -0.26 -0.46 24 1 -0.04 -0.01 -0.03 0.05 0.05 -0.01 0.17 -0.16 0.39 25 1 0.10 0.01 -0.01 0.13 0.01 0.02 -0.34 0.02 -0.07 26 1 -0.05 0.00 0.08 -0.00 -0.31 -0.11 0.14 -0.17 0.00 27 1 0.25 -0.19 0.29 -0.00 -0.02 0.21 0.02 -0.03 0.03 28 1 0.07 0.17 0.06 -0.15 0.31 -0.04 -0.03 0.03 -0.02 29 1 -0.04 -0.03 0.02 0.19 -0.11 -0.04 0.00 -0.02 -0.03 30 1 0.43 -0.08 0.41 0.08 -0.27 0.13 0.05 -0.03 0.01 31 1 -0.01 -0.04 -0.04 -0.08 -0.05 -0.07 0.02 -0.00 0.01 32 1 -0.04 -0.01 -0.00 0.02 0.02 0.01 0.03 0.01 -0.00 33 1 -0.01 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.03 0.04 34 1 0.04 0.07 -0.03 0.06 0.07 -0.05 0.02 -0.01 -0.00 35 1 -0.18 0.05 0.10 -0.30 0.12 0.17 -0.06 0.04 0.03 36 1 -0.00 0.01 0.01 0.03 0.02 -0.02 -0.18 -0.15 0.18 37 1 -0.06 -0.09 0.06 -0.02 0.05 -0.05 0.00 0.05 -0.04 38 1 -0.20 -0.01 -0.15 -0.02 0.00 -0.03 0.01 0.01 -0.01 39 1 -0.10 0.03 -0.01 0.10 0.02 0.04 0.02 -0.02 -0.02 40 1 0.13 -0.01 0.02 0.07 -0.03 -0.01 0.04 0.00 0.01 49 50 51 A A A Frequencies -- 940.3477 960.3633 982.4059 Red. masses -- 4.3304 2.4928 3.0320 Frc consts -- 2.2561 1.3546 1.7241 IR Inten -- 3.9926 9.5634 56.3732 Dip. str. -- 16.9384 39.7268 228.9227 Rot. str. -- -0.8425 -11.5064 61.2863 E-M angle -- 91.5589 99.7331 77.7909 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 2 6 -0.01 -0.05 -0.00 -0.03 0.01 0.01 -0.06 -0.01 -0.02 3 6 -0.02 0.01 -0.04 0.01 -0.13 -0.03 -0.00 -0.05 -0.03 4 6 0.04 0.01 -0.03 -0.08 0.02 0.08 0.07 -0.11 0.05 5 6 -0.04 0.03 -0.02 -0.06 0.07 -0.06 -0.05 -0.00 -0.05 6 6 -0.06 0.12 0.15 0.14 0.12 0.05 0.05 -0.04 -0.11 7 6 0.03 0.01 0.02 0.02 -0.04 0.01 0.04 0.02 0.01 8 6 0.07 -0.12 -0.15 0.01 -0.02 -0.01 0.01 0.16 0.10 9 6 -0.02 0.08 -0.20 -0.06 0.03 0.04 -0.02 -0.05 -0.11 10 6 0.05 -0.01 0.20 -0.03 0.01 -0.07 0.07 -0.01 0.10 11 6 0.01 -0.09 0.01 0.01 -0.01 0.03 -0.00 0.14 0.00 12 7 -0.07 0.06 -0.01 0.06 -0.05 -0.02 -0.05 0.08 0.03 13 7 0.10 0.02 0.04 -0.04 0.03 0.00 0.05 -0.04 -0.06 14 7 -0.05 -0.03 -0.03 0.03 0.01 0.02 -0.05 -0.02 -0.02 15 8 0.04 -0.07 0.01 -0.00 -0.07 0.06 0.01 -0.01 0.07 16 8 0.04 -0.04 0.18 0.00 -0.01 -0.00 0.01 -0.08 -0.01 17 8 -0.02 0.09 -0.08 0.00 0.01 -0.03 0.01 -0.02 0.02 18 8 -0.01 -0.03 -0.02 -0.01 -0.05 -0.03 0.01 0.04 0.03 19 8 0.00 0.01 -0.01 -0.01 0.04 -0.04 -0.00 -0.01 0.00 20 8 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 -0.02 0.01 -0.00 21 8 -0.00 -0.00 0.01 0.03 0.00 -0.02 0.00 -0.00 -0.02 22 8 -0.01 -0.00 0.01 -0.03 0.01 0.03 -0.03 0.00 0.02 23 1 -0.08 -0.03 -0.06 0.13 0.18 0.32 -0.00 0.07 0.12 24 1 -0.03 -0.02 0.01 -0.19 0.11 -0.40 -0.07 0.05 -0.18 25 1 -0.03 -0.01 -0.06 -0.33 0.01 -0.09 -0.40 0.05 0.04 26 1 -0.05 0.28 0.11 0.32 0.23 0.21 0.08 -0.14 -0.05 27 1 0.08 -0.06 -0.25 0.10 -0.03 -0.02 -0.10 0.06 0.31 28 1 -0.24 0.11 -0.18 -0.06 -0.02 -0.01 -0.27 -0.24 -0.27 29 1 0.15 -0.07 0.16 -0.05 0.01 -0.07 0.19 -0.03 0.08 30 1 -0.02 -0.11 0.03 0.07 -0.00 0.01 0.00 0.16 -0.03 31 1 0.10 0.11 0.12 -0.01 -0.03 -0.02 -0.01 0.02 0.02 32 1 -0.01 -0.02 -0.02 0.00 -0.04 -0.03 -0.01 -0.02 0.02 33 1 0.00 0.01 -0.01 -0.03 0.06 -0.08 -0.04 0.06 -0.05 34 1 0.05 0.34 -0.09 0.00 -0.10 0.02 -0.00 0.15 -0.03 35 1 -0.11 0.04 0.08 -0.07 0.04 0.03 0.19 -0.07 -0.12 36 1 -0.02 -0.01 0.01 0.18 0.16 -0.22 0.08 0.07 -0.08 37 1 -0.01 0.15 -0.14 0.00 0.08 -0.06 0.05 0.17 -0.13 38 1 0.16 -0.01 0.05 -0.01 0.02 0.01 0.04 -0.04 -0.06 39 1 -0.14 -0.03 -0.04 0.07 -0.02 -0.02 -0.07 0.06 0.04 40 1 -0.31 0.01 -0.02 0.12 0.00 0.01 -0.14 -0.00 -0.02 52 53 54 A A A Frequencies -- 1006.3615 1030.5669 1040.4897 Red. masses -- 3.2562 4.1059 2.5675 Frc consts -- 1.9430 2.5693 1.6377 IR Inten -- 45.9125 198.2969 55.4455 Dip. str. -- 182.0056 767.6215 212.5865 Rot. str. -- -201.2068 279.7200 27.7408 E-M angle -- 154.6314 69.8273 73.9231 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 2 6 -0.05 0.02 0.04 0.30 -0.17 -0.22 -0.03 0.12 0.09 3 6 -0.00 -0.01 0.08 -0.01 -0.02 -0.06 0.00 -0.05 -0.11 4 6 0.02 -0.00 -0.00 -0.03 0.05 0.06 -0.03 0.04 -0.10 5 6 -0.05 -0.02 0.02 -0.00 0.05 -0.01 -0.04 0.02 0.05 6 6 0.08 0.04 -0.08 0.02 0.00 0.02 0.05 -0.03 0.02 7 6 -0.13 -0.03 0.04 0.09 0.03 0.01 0.15 0.04 0.00 8 6 -0.08 -0.12 0.01 -0.04 -0.07 0.09 -0.09 -0.01 0.05 9 6 0.15 0.05 0.04 -0.01 -0.02 -0.01 0.04 -0.01 -0.03 10 6 0.09 0.05 0.06 0.05 0.01 0.02 0.01 -0.02 0.04 11 6 -0.03 -0.03 -0.01 0.04 -0.01 0.01 -0.03 -0.08 -0.06 12 7 -0.14 0.08 0.04 -0.05 0.04 0.02 -0.01 -0.01 -0.02 13 7 0.01 -0.08 -0.07 0.00 -0.03 -0.04 0.00 0.04 0.07 14 7 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.02 15 8 0.01 -0.05 0.05 -0.14 0.05 0.07 0.02 -0.00 -0.05 16 8 0.01 0.11 -0.07 -0.02 0.11 0.01 0.01 0.01 -0.05 17 8 0.01 -0.03 -0.01 -0.02 0.05 -0.00 0.02 -0.02 0.01 18 8 0.00 0.02 0.01 -0.00 -0.04 -0.02 -0.01 -0.03 -0.01 19 8 -0.02 0.03 -0.04 0.01 -0.01 0.00 0.02 -0.03 0.02 20 8 -0.02 -0.06 -0.01 -0.01 -0.02 -0.00 -0.00 0.02 0.00 21 8 0.02 0.00 -0.01 -0.04 -0.00 0.01 -0.01 0.01 0.02 22 8 0.05 0.00 -0.04 -0.03 -0.00 0.03 -0.06 -0.00 0.06 23 1 0.11 0.02 0.08 -0.05 0.03 0.03 -0.09 0.06 0.06 24 1 0.03 0.02 0.02 -0.05 0.01 -0.10 -0.07 0.03 -0.22 25 1 -0.34 -0.02 0.04 0.02 0.03 -0.03 0.04 -0.02 0.00 26 1 0.19 0.14 -0.00 0.07 -0.47 0.26 -0.13 -0.12 -0.16 27 1 -0.07 -0.04 -0.13 -0.23 0.06 -0.07 -0.45 -0.07 0.25 28 1 0.55 0.22 0.19 0.10 -0.00 0.01 0.22 0.17 0.12 29 1 0.16 -0.03 0.02 0.14 -0.03 -0.00 0.00 -0.02 0.04 30 1 0.00 -0.03 -0.01 -0.28 0.09 -0.18 0.06 -0.13 0.05 31 1 0.10 0.07 0.08 0.05 0.03 0.04 0.18 0.12 0.14 32 1 0.05 0.12 0.03 0.01 -0.03 -0.01 0.06 0.14 0.02 33 1 0.11 -0.18 0.14 -0.07 0.13 -0.11 -0.13 0.23 -0.20 34 1 0.02 0.10 -0.05 -0.00 0.02 -0.01 0.01 0.10 -0.02 35 1 -0.00 0.01 0.01 -0.10 0.01 0.04 0.01 -0.00 0.01 36 1 0.03 -0.01 -0.04 0.05 0.05 -0.05 0.10 0.11 -0.09 37 1 -0.01 0.00 0.02 -0.08 -0.27 0.24 -0.02 -0.17 0.13 38 1 0.01 -0.07 -0.08 0.06 -0.04 -0.05 -0.01 0.04 0.07 39 1 -0.17 0.04 0.03 -0.06 0.03 0.01 -0.02 -0.03 -0.03 40 1 -0.16 0.02 -0.01 -0.07 0.01 -0.00 -0.24 0.02 -0.01 55 56 57 A A A Frequencies -- 1060.8209 1072.8107 1084.6514 Red. masses -- 2.4308 3.2375 2.3255 Frc consts -- 1.6117 2.1954 1.6119 IR Inten -- 59.4006 67.3316 59.9153 Dip. str. -- 223.3860 250.3819 220.3712 Rot. str. -- -288.5519 54.3791 32.4195 E-M angle -- 176.4329 64.7759 82.8065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.00 -0.00 0.00 0.00 -0.01 -0.02 2 6 -0.07 -0.11 -0.05 0.13 0.06 -0.02 -0.06 -0.11 -0.10 3 6 0.01 -0.01 -0.03 -0.04 -0.01 0.06 -0.01 -0.01 0.02 4 6 0.14 0.02 -0.07 0.03 -0.09 -0.07 -0.10 0.01 -0.05 5 6 -0.02 -0.04 0.05 -0.08 -0.13 -0.01 0.02 -0.07 -0.00 6 6 -0.02 0.07 -0.06 0.07 -0.01 -0.01 0.01 0.01 -0.05 7 6 0.06 0.03 -0.01 -0.06 -0.02 0.03 -0.01 0.02 0.00 8 6 -0.05 -0.03 0.00 0.04 -0.03 0.03 0.01 0.03 0.01 9 6 0.06 0.00 -0.03 0.05 0.05 -0.12 0.03 -0.02 -0.01 10 6 -0.11 -0.07 -0.00 -0.11 -0.11 0.06 0.02 -0.03 0.02 11 6 0.05 0.00 0.06 -0.04 -0.01 -0.08 0.05 0.05 0.12 12 7 0.05 -0.02 0.00 0.06 -0.08 -0.06 -0.01 -0.04 -0.04 13 7 0.02 -0.03 -0.03 -0.03 0.08 0.08 -0.08 0.08 0.06 14 7 -0.06 0.05 0.03 0.02 0.00 0.01 0.09 -0.05 -0.03 15 8 0.01 -0.03 0.05 -0.06 0.01 0.03 0.00 0.01 0.01 16 8 0.02 0.06 0.01 -0.01 -0.01 -0.01 0.00 0.03 0.02 17 8 -0.02 -0.00 -0.01 0.02 0.02 0.00 -0.02 -0.03 0.03 18 8 -0.01 0.01 0.01 0.01 0.10 0.05 0.01 0.05 0.02 19 8 0.01 -0.03 0.02 -0.01 0.03 -0.03 -0.00 -0.01 0.01 20 8 0.01 0.06 0.01 0.01 0.08 0.01 0.00 0.03 0.00 21 8 0.00 -0.01 0.00 -0.03 0.01 0.02 0.04 -0.02 -0.04 22 8 -0.02 -0.00 0.02 0.04 0.00 -0.04 0.01 0.00 -0.01 23 1 -0.04 0.01 0.01 0.01 0.00 0.05 -0.02 0.01 0.04 24 1 -0.02 0.01 -0.06 -0.01 0.00 0.03 0.00 0.01 -0.02 25 1 -0.14 -0.05 0.05 -0.35 -0.09 0.05 0.17 -0.07 -0.02 26 1 -0.11 -0.02 -0.13 0.23 -0.04 0.18 0.03 -0.01 -0.03 27 1 -0.24 0.07 -0.12 0.16 -0.08 0.08 -0.07 0.11 -0.10 28 1 0.17 0.21 0.15 -0.06 0.11 -0.06 0.02 0.06 0.06 29 1 -0.21 -0.02 0.03 -0.23 -0.10 0.06 -0.04 -0.01 0.03 30 1 0.03 0.00 0.06 -0.12 -0.05 0.00 0.15 0.01 0.19 31 1 -0.34 -0.20 -0.26 0.01 -0.00 0.00 0.39 0.21 0.28 32 1 0.06 0.17 0.03 0.02 0.14 0.06 -0.02 -0.01 0.01 33 1 -0.06 0.10 -0.09 0.08 -0.14 0.11 0.00 -0.02 0.01 34 1 -0.00 0.07 0.01 0.04 0.26 -0.02 0.00 0.03 0.01 35 1 -0.10 0.03 0.06 0.19 -0.09 -0.12 -0.20 0.08 0.10 36 1 0.02 0.03 -0.02 0.01 -0.01 -0.03 0.02 0.01 -0.03 37 1 0.03 0.28 -0.21 -0.05 -0.32 0.25 0.05 0.34 -0.25 38 1 0.01 -0.02 -0.04 -0.21 0.13 0.08 -0.25 0.12 0.06 39 1 0.06 -0.01 0.00 0.04 -0.10 -0.11 -0.00 -0.03 -0.04 40 1 0.41 -0.05 0.03 0.03 -0.00 0.01 -0.39 0.05 -0.02 58 59 60 A A A Frequencies -- 1099.6731 1110.9574 1120.9105 Red. masses -- 5.1407 2.3970 3.4750 Frc consts -- 3.6627 1.7431 2.5725 IR Inten -- 93.7741 54.1485 83.5262 Dip. str. -- 340.1941 194.4450 297.2755 Rot. str. -- -4.2504 -79.9287 -4.6905 E-M angle -- 90.7359 104.3371 91.2894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 2 6 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 -0.03 0.02 0.04 3 6 -0.26 -0.10 0.26 -0.01 -0.01 -0.02 -0.10 -0.03 0.09 4 6 0.03 0.04 -0.04 -0.07 -0.01 0.08 -0.07 0.01 0.06 5 6 -0.07 0.11 0.04 0.01 -0.02 -0.06 0.10 0.04 0.02 6 6 0.07 -0.06 0.12 -0.01 -0.07 0.03 -0.08 0.07 -0.11 7 6 0.10 -0.00 -0.04 0.01 0.02 0.04 0.06 0.04 0.04 8 6 -0.04 0.12 -0.05 -0.02 0.03 -0.04 0.10 -0.15 0.16 9 6 0.06 -0.05 0.02 0.11 -0.01 -0.06 -0.07 -0.01 -0.11 10 6 0.00 -0.04 -0.01 0.00 0.14 0.09 -0.02 -0.03 0.04 11 6 0.06 -0.00 0.00 -0.02 0.02 0.04 -0.07 -0.01 0.03 12 7 -0.02 0.01 0.01 -0.03 -0.08 -0.09 0.02 -0.02 -0.02 13 7 0.00 -0.03 -0.02 -0.03 0.03 0.01 0.02 0.02 0.02 14 7 -0.00 0.01 0.01 0.01 0.06 0.06 -0.01 0.02 0.01 15 8 0.01 0.05 -0.07 0.02 0.04 -0.05 0.01 -0.06 0.05 16 8 0.00 -0.08 0.04 0.00 -0.02 0.02 -0.00 0.13 -0.08 17 8 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.02 -0.02 -0.01 18 8 -0.02 -0.08 -0.02 0.02 0.04 0.01 -0.00 -0.03 -0.03 19 8 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 20 8 -0.00 0.03 0.00 -0.01 -0.10 0.01 -0.00 0.02 0.01 21 8 -0.02 -0.00 0.02 0.03 -0.01 -0.03 0.04 -0.00 -0.03 22 8 0.17 0.04 -0.22 -0.01 -0.00 0.01 0.06 0.02 -0.08 23 1 -0.31 0.02 0.41 -0.04 0.02 0.03 -0.17 0.00 0.16 24 1 -0.32 0.04 0.02 0.03 0.01 -0.06 -0.13 0.02 0.01 25 1 -0.05 0.07 -0.01 0.09 0.01 -0.04 0.35 0.06 0.02 26 1 -0.02 -0.19 0.07 0.04 -0.04 0.07 -0.24 0.06 -0.29 27 1 -0.23 0.15 -0.04 -0.26 0.06 -0.03 0.07 -0.22 0.31 28 1 0.07 0.02 0.07 0.27 -0.13 -0.15 -0.18 -0.17 -0.23 29 1 -0.02 -0.01 0.01 -0.14 0.07 0.06 0.04 -0.08 0.01 30 1 0.04 0.01 -0.01 -0.03 0.05 -0.03 -0.02 0.01 -0.03 31 1 -0.02 -0.01 -0.02 -0.22 -0.15 -0.17 -0.07 -0.04 -0.05 32 1 0.08 0.17 0.01 -0.08 -0.19 -0.03 -0.08 -0.26 -0.06 33 1 -0.11 0.19 -0.15 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 34 1 -0.02 -0.03 0.02 0.09 0.30 -0.08 0.03 0.16 -0.03 35 1 -0.06 0.01 0.05 -0.05 0.03 0.02 -0.03 0.04 0.02 36 1 0.07 -0.04 -0.11 0.06 0.04 -0.05 0.02 -0.02 -0.02 37 1 0.01 0.06 -0.06 0.01 0.03 -0.02 -0.02 -0.07 0.07 38 1 0.05 -0.04 -0.02 0.05 0.01 0.02 0.12 -0.01 0.03 39 1 -0.01 0.03 0.04 -0.22 -0.26 -0.30 -0.03 -0.06 -0.07 40 1 0.04 -0.00 0.01 0.41 -0.02 0.06 0.11 -0.01 0.02 61 62 63 A A A Frequencies -- 1126.1819 1145.1702 1150.3892 Red. masses -- 4.9467 2.3081 2.6631 Frc consts -- 3.6964 1.7834 2.0765 IR Inten -- 263.6032 82.0074 138.0285 Dip. str. -- 933.7908 285.6869 478.6648 Rot. str. -- 396.1978 -132.6436 226.1201 E-M angle -- 54.2154 130.4305 51.2739 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.01 2 6 0.07 0.03 -0.02 0.03 0.04 0.04 -0.02 -0.02 -0.05 3 6 -0.04 -0.03 0.09 0.02 -0.02 0.02 0.00 -0.00 -0.01 4 6 0.05 -0.10 -0.06 -0.03 0.07 0.04 0.02 0.02 -0.12 5 6 0.05 -0.15 -0.00 0.03 -0.01 0.00 -0.04 0.09 0.09 6 6 -0.08 0.17 -0.09 -0.02 -0.02 -0.10 0.07 -0.04 -0.04 7 6 0.09 0.08 -0.13 -0.07 0.18 -0.02 -0.07 0.03 0.07 8 6 -0.07 0.01 -0.05 0.04 0.01 -0.10 0.07 -0.03 0.03 9 6 -0.06 0.08 0.09 0.04 -0.02 0.02 -0.05 -0.04 -0.03 10 6 0.02 0.26 -0.03 0.02 -0.08 -0.01 0.02 0.13 0.02 11 6 0.01 0.01 -0.07 0.00 -0.04 -0.01 0.11 -0.01 -0.08 12 7 0.05 -0.02 0.01 -0.04 0.00 -0.01 0.02 -0.03 -0.03 13 7 0.00 0.03 0.03 -0.02 -0.02 -0.02 0.02 0.02 0.04 14 7 -0.02 -0.02 -0.03 0.03 0.01 0.02 -0.02 0.01 0.00 15 8 -0.03 -0.09 0.12 -0.02 -0.03 0.05 -0.02 0.02 0.00 16 8 -0.00 -0.05 0.04 -0.01 -0.07 0.04 -0.00 0.04 -0.01 17 8 0.01 0.02 -0.02 0.00 0.03 -0.03 -0.01 -0.04 0.03 18 8 0.00 0.08 0.02 0.01 0.01 0.00 -0.03 -0.08 -0.01 19 8 0.03 -0.08 0.07 -0.01 -0.06 0.05 -0.02 0.02 -0.02 20 8 -0.00 -0.18 -0.01 0.00 0.06 -0.00 -0.01 -0.08 0.00 21 8 -0.05 0.02 0.03 0.00 0.00 0.01 -0.08 0.01 0.07 22 8 0.03 0.01 -0.06 -0.01 -0.01 0.01 -0.00 -0.01 0.02 23 1 -0.19 0.00 0.17 -0.35 0.04 0.22 -0.09 0.02 0.04 24 1 -0.09 0.04 -0.02 0.36 0.12 -0.23 0.19 0.04 -0.08 25 1 -0.02 -0.14 0.01 0.10 -0.04 -0.04 0.07 0.02 0.00 26 1 -0.15 0.07 -0.11 -0.00 -0.04 -0.07 -0.03 -0.17 -0.10 27 1 0.06 -0.05 0.02 -0.06 -0.01 -0.05 0.21 -0.00 -0.03 28 1 0.05 0.06 0.07 -0.08 -0.00 0.03 -0.18 -0.14 -0.12 29 1 -0.05 0.29 -0.01 0.03 -0.09 -0.02 -0.04 0.16 0.03 30 1 0.04 -0.10 0.15 -0.04 0.02 -0.14 0.27 -0.12 0.15 31 1 0.05 0.04 0.05 0.01 -0.00 -0.01 -0.06 -0.03 -0.04 32 1 -0.05 -0.07 0.01 0.01 0.01 0.00 0.17 0.40 0.06 33 1 -0.18 0.28 -0.24 0.08 -0.20 0.16 0.16 -0.28 0.23 34 1 0.02 -0.15 -0.02 -0.02 -0.06 0.03 0.01 -0.02 -0.01 35 1 0.26 -0.12 -0.16 -0.10 0.04 0.06 0.06 -0.05 -0.02 36 1 0.03 0.01 -0.06 0.37 0.25 -0.37 0.16 0.10 -0.15 37 1 -0.01 -0.04 0.03 -0.03 -0.11 0.08 0.04 0.17 -0.13 38 1 -0.21 0.08 0.03 0.07 -0.04 -0.02 -0.01 0.03 0.05 39 1 0.01 -0.05 -0.04 -0.03 0.02 0.02 -0.07 -0.11 -0.12 40 1 -0.17 0.01 -0.04 0.08 -0.00 0.02 0.04 -0.00 0.00 64 65 66 A A A Frequencies -- 1164.4411 1169.5122 1187.7994 Red. masses -- 3.4206 2.2373 2.2634 Frc consts -- 2.7327 1.8030 1.8814 IR Inten -- 153.2022 16.8098 55.7286 Dip. str. -- 524.8738 57.3409 187.1727 Rot. str. -- 160.9016 -103.5290 -174.8104 E-M angle -- 64.2151 164.9510 133.9983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 2 6 0.04 0.03 -0.03 0.01 0.03 -0.00 -0.01 0.00 -0.06 3 6 0.04 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 4 6 -0.00 -0.07 0.04 -0.08 0.13 -0.03 -0.07 -0.11 -0.04 5 6 0.10 0.18 0.10 -0.02 -0.13 -0.01 -0.01 -0.01 -0.01 6 6 -0.01 0.10 -0.10 0.01 0.06 -0.04 0.01 -0.01 0.07 7 6 -0.04 -0.06 -0.04 0.01 -0.05 -0.03 0.00 0.03 -0.05 8 6 -0.08 0.08 -0.04 0.02 0.05 0.03 -0.04 -0.05 0.01 9 6 0.10 0.03 -0.01 -0.04 -0.07 0.01 -0.06 0.08 0.06 10 6 0.03 -0.07 0.04 0.10 -0.02 0.01 0.12 -0.07 -0.01 11 6 0.05 0.01 -0.07 0.07 -0.05 -0.06 -0.03 0.04 -0.01 12 7 -0.05 -0.06 -0.07 -0.07 -0.01 -0.04 -0.08 -0.02 -0.06 13 7 -0.07 0.03 0.02 0.03 -0.01 0.01 0.08 0.02 0.04 14 7 0.06 0.01 0.03 0.01 0.04 0.04 -0.01 0.04 0.04 15 8 -0.04 -0.05 0.10 -0.02 -0.02 0.04 0.02 0.01 -0.04 16 8 0.00 -0.08 0.02 -0.00 -0.02 -0.01 0.00 0.04 0.01 17 8 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.04 0.04 18 8 -0.03 -0.12 -0.05 0.00 0.06 0.02 0.01 0.01 -0.00 19 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.02 0.02 20 8 -0.00 0.05 0.01 -0.01 0.03 -0.01 0.00 0.06 -0.01 21 8 -0.05 0.02 0.04 -0.03 0.01 0.05 -0.01 0.01 -0.01 22 8 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 23 1 0.29 -0.01 -0.13 0.20 -0.01 -0.08 -0.13 -0.00 0.05 24 1 -0.17 -0.05 0.10 -0.22 -0.05 0.10 0.13 0.03 -0.03 25 1 0.14 0.26 0.19 0.09 -0.28 -0.20 -0.05 0.09 0.10 26 1 -0.12 0.07 -0.20 0.15 0.20 0.05 -0.04 -0.12 0.06 27 1 -0.05 0.11 -0.10 -0.06 0.03 0.09 0.19 -0.06 -0.01 28 1 0.17 -0.02 -0.04 -0.14 -0.10 -0.01 -0.06 0.24 0.20 29 1 0.03 -0.24 -0.05 0.19 -0.06 -0.01 0.24 -0.19 -0.08 30 1 0.11 -0.03 0.01 0.16 -0.03 -0.10 0.14 -0.15 0.36 31 1 0.06 0.01 0.03 -0.11 -0.06 -0.09 -0.15 -0.08 -0.10 32 1 -0.04 -0.16 -0.06 0.10 0.26 0.06 -0.09 -0.22 -0.04 33 1 -0.01 0.01 -0.01 -0.06 0.11 -0.09 -0.03 0.05 -0.04 34 1 0.04 0.24 -0.03 -0.02 -0.10 0.03 -0.02 -0.13 0.04 35 1 0.18 -0.08 -0.11 -0.20 0.06 0.13 0.25 -0.09 -0.16 36 1 -0.21 -0.14 0.21 -0.21 -0.14 0.19 0.11 0.08 -0.12 37 1 0.01 0.03 -0.03 -0.00 0.01 -0.00 0.04 0.14 -0.11 38 1 -0.21 0.07 0.01 0.27 -0.07 0.01 0.16 -0.00 0.04 39 1 -0.10 -0.11 -0.14 -0.15 -0.09 -0.11 -0.13 -0.08 -0.10 40 1 0.08 0.01 0.03 0.24 -0.01 0.05 0.23 -0.01 0.04 67 68 69 A A A Frequencies -- 1196.5223 1211.9439 1231.0849 Red. masses -- 2.8703 2.4907 2.1885 Frc consts -- 2.4211 2.1554 1.9542 IR Inten -- 85.5989 191.2713 71.0882 Dip. str. -- 285.4006 629.6146 230.3653 Rot. str. -- -111.6350 -225.4687 13.2889 E-M angle -- 146.9248 127.0080 80.7271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 2 6 -0.05 -0.00 0.01 -0.05 -0.10 0.12 0.01 0.02 -0.00 3 6 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.06 -0.01 -0.05 4 6 -0.03 -0.02 0.14 0.17 -0.01 0.02 -0.01 -0.02 0.01 5 6 0.01 -0.06 -0.04 0.01 -0.00 -0.01 0.01 -0.04 0.01 6 6 -0.03 -0.03 0.05 -0.01 -0.02 0.04 -0.01 -0.01 -0.06 7 6 0.02 0.02 -0.01 0.00 0.01 -0.04 0.09 -0.03 0.24 8 6 -0.01 -0.07 0.01 -0.01 -0.04 0.03 0.02 -0.00 -0.07 9 6 0.01 0.05 0.00 -0.05 0.00 0.03 0.01 0.03 0.02 10 6 -0.07 -0.04 -0.00 0.12 0.01 0.02 0.04 -0.00 -0.01 11 6 0.19 -0.01 -0.18 0.05 0.01 0.01 0.03 -0.01 -0.03 12 7 0.03 0.02 0.03 -0.06 -0.06 -0.09 -0.03 -0.00 -0.01 13 7 -0.03 -0.01 -0.04 -0.10 0.03 -0.01 0.01 -0.00 -0.00 14 7 0.01 -0.02 -0.02 0.05 0.01 0.02 0.01 0.01 0.01 15 8 0.01 0.02 -0.05 0.02 0.01 -0.04 -0.02 0.01 0.02 16 8 0.01 0.06 -0.01 0.01 0.05 -0.02 0.01 -0.03 0.01 17 8 -0.02 -0.04 0.02 -0.00 0.05 -0.06 0.00 -0.00 0.00 18 8 0.02 0.05 -0.00 -0.01 -0.01 0.00 0.02 0.03 -0.01 19 8 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.05 -0.06 20 8 0.00 0.01 0.01 -0.00 0.02 -0.01 0.01 0.01 -0.02 21 8 -0.10 0.04 0.11 -0.01 -0.00 0.01 -0.02 0.01 0.02 22 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 23 1 -0.09 -0.00 0.04 -0.01 0.00 0.02 -0.05 0.01 -0.04 24 1 0.06 0.01 -0.02 0.02 0.01 -0.01 -0.10 -0.03 -0.03 25 1 -0.08 0.01 0.06 -0.23 0.02 0.04 -0.09 0.11 0.19 26 1 0.01 -0.02 0.10 -0.04 -0.04 0.01 -0.12 -0.02 -0.17 27 1 -0.03 -0.08 0.03 0.04 -0.11 0.15 -0.18 0.05 -0.12 28 1 0.19 -0.13 -0.15 -0.29 0.00 0.02 -0.23 0.30 0.23 29 1 0.03 -0.21 -0.09 0.13 0.05 0.03 -0.16 0.25 0.12 30 1 0.36 0.07 -0.34 -0.20 0.19 -0.36 0.05 0.04 -0.13 31 1 0.08 0.04 0.06 0.05 0.00 0.02 -0.00 -0.00 -0.00 32 1 -0.13 -0.34 -0.06 0.03 0.10 0.02 -0.14 -0.37 -0.06 33 1 -0.04 0.07 -0.06 -0.03 0.05 -0.04 0.07 -0.10 0.08 34 1 0.04 0.25 -0.05 -0.03 -0.22 0.05 -0.07 -0.46 0.09 35 1 -0.05 -0.00 0.06 -0.05 0.03 0.05 -0.04 0.01 0.03 36 1 0.06 0.04 -0.06 0.01 0.01 -0.00 -0.02 -0.02 0.04 37 1 0.06 0.31 -0.24 -0.04 -0.07 0.05 0.00 -0.00 0.00 38 1 -0.04 -0.01 -0.03 -0.51 0.14 -0.02 0.00 0.00 -0.00 39 1 0.10 0.09 0.09 -0.17 -0.17 -0.21 -0.01 0.01 0.02 40 1 -0.10 0.01 -0.02 0.06 0.01 0.03 0.03 0.00 0.01 70 71 72 A A A Frequencies -- 1251.9500 1263.9433 1282.0383 Red. masses -- 1.6113 1.4701 1.4189 Frc consts -- 1.4880 1.3837 1.3740 IR Inten -- 26.7124 2.9589 54.5776 Dip. str. -- 85.1205 9.3392 169.8326 Rot. str. -- 59.9049 -38.9506 -78.5202 E-M angle -- 60.3771 126.0034 102.8515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.01 -0.00 0.00 0.02 0.02 0.04 -0.05 3 6 -0.04 0.01 -0.02 -0.02 0.05 0.00 0.00 0.07 0.02 4 6 0.05 0.02 0.07 -0.00 -0.01 -0.06 0.01 -0.01 0.03 5 6 -0.01 -0.02 -0.04 -0.01 -0.02 0.01 -0.00 0.03 -0.00 6 6 -0.03 -0.01 -0.03 0.02 0.05 0.01 -0.05 -0.04 -0.02 7 6 0.07 -0.03 0.12 0.04 -0.11 0.04 0.01 -0.10 -0.03 8 6 -0.03 -0.02 -0.04 -0.05 0.05 0.03 -0.01 -0.00 0.03 9 6 -0.01 0.04 0.07 -0.05 -0.04 0.02 0.02 0.00 -0.05 10 6 0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.02 11 6 -0.02 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 12 7 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 13 7 -0.04 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.00 14 7 0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 15 8 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.02 16 8 0.01 -0.00 0.00 0.00 -0.03 -0.02 0.00 0.01 -0.00 17 8 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.02 0.02 18 8 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.01 19 8 -0.00 0.02 -0.03 -0.00 0.03 -0.02 0.02 0.01 -0.00 20 8 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 21 8 -0.02 0.02 -0.02 0.02 -0.02 0.01 -0.00 0.00 0.00 22 8 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 23 1 -0.14 -0.01 -0.02 -0.31 -0.06 -0.02 -0.29 -0.06 -0.03 24 1 0.04 -0.01 -0.01 0.24 0.02 0.03 0.23 0.01 0.09 25 1 0.26 -0.20 -0.26 -0.02 -0.02 0.02 0.10 0.12 0.08 26 1 -0.00 0.05 -0.02 -0.17 -0.02 -0.18 0.30 0.51 0.16 27 1 0.00 0.02 -0.11 0.37 0.14 -0.22 -0.07 -0.02 0.06 28 1 0.00 -0.24 -0.16 0.24 -0.03 0.03 -0.02 0.07 0.01 29 1 0.17 -0.22 -0.12 0.19 -0.21 -0.12 -0.12 0.22 0.15 30 1 0.01 -0.15 0.31 -0.09 0.14 -0.24 0.03 0.00 -0.03 31 1 0.03 0.01 0.02 -0.03 -0.01 -0.02 0.00 0.00 0.00 32 1 0.14 0.37 0.07 -0.05 -0.13 -0.02 0.05 0.14 0.02 33 1 -0.02 0.05 -0.05 0.00 0.00 -0.01 -0.11 0.20 -0.19 34 1 0.03 0.16 -0.03 0.03 0.26 -0.05 -0.04 -0.26 0.05 35 1 0.38 -0.14 -0.24 -0.25 0.09 0.16 -0.01 0.00 0.01 36 1 0.05 0.04 -0.06 0.19 0.12 -0.20 0.18 0.13 -0.25 37 1 -0.00 -0.01 0.00 -0.02 -0.09 0.07 0.02 0.06 -0.04 38 1 -0.09 0.00 -0.02 -0.02 0.01 0.02 -0.05 0.01 -0.01 39 1 0.02 0.03 0.02 -0.02 -0.03 -0.04 -0.03 -0.02 -0.03 40 1 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 73 74 75 A A A Frequencies -- 1289.6349 1296.0277 1312.1579 Red. masses -- 2.5316 1.6597 1.7128 Frc consts -- 2.4808 1.6425 1.7375 IR Inten -- 228.5651 38.3445 35.8392 Dip. str. -- 707.0508 118.0309 108.9631 Rot. str. -- 55.2140 -11.9900 -61.7646 E-M angle -- 74.9070 96.0840 123.1431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 2 6 0.06 0.21 -0.14 -0.01 -0.06 0.03 -0.00 0.03 -0.05 3 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 4 6 0.12 -0.02 0.01 -0.04 -0.03 -0.06 0.10 0.16 -0.01 5 6 0.02 0.02 -0.03 0.02 0.02 0.01 0.01 -0.03 0.04 6 6 -0.05 -0.02 0.01 -0.05 -0.10 -0.07 -0.02 0.00 0.02 7 6 0.02 0.06 0.05 0.00 0.05 0.05 0.00 -0.04 -0.03 8 6 0.01 -0.05 -0.05 0.08 0.00 -0.04 0.05 -0.00 0.02 9 6 -0.04 0.01 0.04 -0.07 -0.02 0.04 -0.04 -0.05 0.00 10 6 0.01 0.01 -0.01 0.01 0.03 -0.05 -0.02 0.02 -0.01 11 6 -0.08 -0.00 0.01 0.03 0.02 -0.00 -0.04 -0.04 0.01 12 7 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.00 13 7 -0.02 -0.00 -0.00 0.04 0.01 0.02 -0.06 -0.00 -0.01 14 7 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 0.02 -0.00 0.00 15 8 0.01 -0.02 0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 16 8 -0.01 -0.01 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.00 17 8 -0.01 -0.09 0.08 0.00 0.03 -0.02 0.01 -0.01 0.02 18 8 -0.01 -0.02 0.01 -0.00 -0.02 0.01 0.02 0.01 -0.02 19 8 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 20 8 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.01 21 8 0.04 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 22 8 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 23 1 0.09 0.03 0.02 0.07 0.02 0.01 -0.09 -0.03 -0.01 24 1 -0.11 -0.01 -0.03 -0.06 -0.01 -0.01 -0.01 0.00 0.04 25 1 -0.08 0.00 -0.03 -0.11 0.19 0.21 -0.41 0.12 0.25 26 1 -0.01 -0.11 0.10 0.33 0.42 0.15 0.01 0.03 0.04 27 1 0.08 -0.14 0.07 -0.19 0.01 0.02 -0.29 0.11 -0.08 28 1 0.02 -0.03 0.01 0.07 0.19 0.22 -0.05 -0.06 -0.01 29 1 0.22 -0.17 -0.11 0.11 -0.32 -0.23 0.32 -0.03 -0.05 30 1 -0.03 0.12 -0.22 -0.07 0.03 -0.03 0.20 -0.21 0.34 31 1 -0.03 -0.02 -0.03 -0.03 -0.01 -0.01 0.03 0.01 0.01 32 1 0.08 0.24 0.05 0.02 0.06 0.01 -0.14 -0.40 -0.08 33 1 0.00 0.00 -0.00 -0.07 0.14 -0.12 0.05 -0.09 0.08 34 1 0.02 0.10 -0.02 0.06 0.39 -0.08 0.01 0.11 -0.02 35 1 -0.46 0.15 0.27 -0.02 0.01 0.01 0.12 -0.05 -0.09 36 1 -0.07 -0.05 0.09 -0.07 -0.04 0.05 0.05 0.03 -0.06 37 1 0.07 0.28 -0.21 -0.02 -0.08 0.06 -0.00 -0.05 0.04 38 1 -0.30 0.08 -0.02 -0.03 0.03 0.01 -0.02 -0.00 -0.01 39 1 -0.05 -0.05 -0.06 0.03 0.01 0.01 -0.04 -0.04 -0.06 40 1 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.02 -0.00 0.01 76 77 78 A A A Frequencies -- 1326.7968 1331.8246 1335.9321 Red. masses -- 1.3910 1.5285 1.4641 Frc consts -- 1.4427 1.5974 1.5396 IR Inten -- 28.1144 55.4098 66.0385 Dip. str. -- 84.5340 165.9766 197.2059 Rot. str. -- 73.9457 -130.9390 -2.1701 E-M angle -- 72.0721 132.5492 91.5352 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.00 -0.00 -0.01 -0.01 0.04 -0.01 0.00 2 6 -0.01 -0.00 0.02 0.00 -0.01 -0.02 0.02 0.02 -0.00 3 6 -0.01 -0.02 -0.01 -0.03 -0.03 -0.02 0.02 0.01 0.01 4 6 -0.02 -0.01 0.05 0.04 0.05 -0.04 0.02 -0.02 0.02 5 6 0.03 0.01 -0.01 -0.10 -0.02 0.02 -0.12 -0.02 -0.01 6 6 -0.02 -0.02 -0.02 0.06 -0.05 -0.01 0.08 0.01 0.02 7 6 -0.01 0.06 0.03 -0.04 0.07 0.05 0.01 -0.02 -0.05 8 6 0.03 0.01 0.02 -0.06 -0.02 -0.02 0.05 0.01 -0.02 9 6 -0.07 -0.03 -0.05 0.04 0.00 0.02 -0.02 0.00 0.02 10 6 -0.06 -0.03 0.05 -0.02 -0.01 0.02 -0.03 0.00 -0.00 11 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.04 -0.02 0.03 12 7 0.03 0.02 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 13 7 -0.01 0.02 0.01 -0.02 -0.00 -0.00 0.01 0.01 -0.00 14 7 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.01 15 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.03 0.00 0.01 16 8 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.00 0.01 0.00 17 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 8 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 19 8 0.01 -0.01 0.00 0.04 -0.02 0.00 -0.02 0.01 0.01 20 8 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 8 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 22 8 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 23 1 0.07 0.03 0.04 0.22 0.07 0.02 -0.02 -0.02 -0.02 24 1 0.01 0.00 -0.04 0.12 -0.00 -0.06 -0.11 -0.00 0.02 25 1 -0.03 -0.04 -0.06 0.20 0.19 0.20 0.51 0.08 0.03 26 1 0.05 -0.07 0.08 -0.00 0.26 -0.19 -0.07 0.22 -0.23 27 1 0.19 0.18 -0.29 0.43 -0.09 -0.02 -0.30 -0.06 0.19 28 1 0.52 0.15 0.11 -0.04 -0.28 -0.21 0.08 0.09 0.09 29 1 0.42 0.17 0.14 0.09 0.06 0.05 0.30 -0.03 -0.03 30 1 0.06 0.00 -0.02 0.01 -0.03 0.07 -0.30 0.06 -0.11 31 1 -0.04 -0.02 -0.03 0.01 0.00 -0.00 -0.06 -0.03 -0.04 32 1 0.04 0.10 0.02 -0.10 -0.28 -0.05 -0.04 -0.12 -0.02 33 1 -0.04 0.07 -0.06 -0.17 0.31 -0.28 0.11 -0.22 0.19 34 1 -0.05 -0.33 0.06 -0.01 -0.08 0.02 -0.00 -0.04 0.01 35 1 0.12 -0.04 -0.08 -0.05 0.01 0.03 0.14 -0.05 -0.09 36 1 -0.07 -0.05 0.09 -0.06 -0.04 0.09 0.01 0.01 -0.03 37 1 -0.00 -0.02 0.01 -0.01 -0.05 0.05 0.02 0.12 -0.10 38 1 -0.07 0.03 0.01 0.04 -0.02 -0.00 -0.15 0.04 -0.00 39 1 -0.14 -0.13 -0.19 -0.02 -0.01 -0.02 -0.08 -0.07 -0.11 40 1 -0.04 -0.00 -0.01 0.01 -0.00 0.00 -0.03 -0.00 -0.01 79 80 81 A A A Frequencies -- 1355.3453 1361.9022 1382.0984 Red. masses -- 1.5110 1.5319 1.2956 Frc consts -- 1.6354 1.6741 1.4581 IR Inten -- 108.7739 35.7460 9.9278 Dip. str. -- 320.1712 104.7100 28.6564 Rot. str. -- 183.1312 27.4261 40.1888 E-M angle -- 58.4684 79.4524 64.1488 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 0.01 -0.01 -0.00 -0.02 -0.01 -0.02 2 6 -0.04 -0.06 -0.02 0.04 -0.04 0.04 -0.01 -0.01 0.03 3 6 0.02 0.00 0.00 0.00 0.02 -0.00 0.03 -0.01 -0.00 4 6 -0.02 -0.05 -0.02 -0.05 0.01 -0.07 0.02 -0.00 -0.01 5 6 -0.01 0.01 -0.01 0.06 0.01 0.04 -0.06 -0.03 -0.01 6 6 0.01 -0.00 0.00 -0.03 0.00 -0.03 -0.03 0.07 -0.05 7 6 0.01 -0.01 -0.02 0.02 -0.04 0.03 0.03 -0.01 0.01 8 6 0.01 -0.02 0.00 -0.03 0.03 -0.09 -0.04 0.01 -0.00 9 6 0.05 0.08 0.06 0.04 0.01 0.05 0.02 -0.02 -0.00 10 6 -0.04 -0.01 0.01 -0.06 -0.01 0.03 -0.02 -0.00 -0.02 11 6 -0.06 0.06 -0.05 0.02 0.02 -0.01 -0.03 0.00 -0.01 12 7 0.01 0.01 0.01 0.02 0.02 0.00 -0.00 0.00 -0.01 13 7 0.03 -0.00 0.01 -0.00 0.01 0.02 -0.01 0.00 0.00 14 7 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 15 8 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.02 16 8 0.00 -0.00 0.00 0.00 0.03 0.02 0.00 -0.00 -0.00 17 8 0.03 0.03 -0.00 -0.02 0.00 -0.02 0.00 0.01 -0.01 18 8 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 19 8 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 20 8 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.00 -0.01 0.01 21 8 0.02 -0.01 0.02 0.01 -0.02 -0.00 0.01 0.00 0.00 22 8 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 23 1 -0.05 -0.02 -0.00 -0.05 -0.03 -0.04 -0.20 -0.04 0.03 24 1 -0.08 0.00 0.01 -0.06 -0.00 0.04 -0.11 0.01 -0.03 25 1 0.07 0.01 -0.01 -0.28 -0.04 0.01 0.37 0.32 0.32 26 1 -0.00 0.08 -0.04 0.08 -0.06 0.12 0.30 -0.33 0.45 27 1 -0.32 0.10 -0.12 0.06 -0.34 0.52 0.14 -0.03 0.02 28 1 -0.12 -0.23 -0.20 0.16 -0.24 -0.17 -0.08 0.04 0.05 29 1 0.19 -0.07 -0.02 0.32 0.03 0.04 0.18 0.16 0.05 30 1 0.48 0.02 0.02 -0.27 -0.06 0.15 0.16 0.02 -0.05 31 1 -0.09 -0.04 -0.06 -0.01 -0.00 -0.01 0.02 0.01 0.01 32 1 0.02 0.06 0.01 -0.01 -0.04 -0.01 0.01 0.03 0.01 33 1 0.04 -0.07 0.07 0.03 -0.06 0.06 0.04 -0.08 0.08 34 1 -0.02 -0.20 0.03 -0.02 -0.20 0.04 0.01 0.12 -0.02 35 1 -0.29 0.10 0.19 -0.07 0.03 0.05 -0.03 0.01 0.02 36 1 0.00 0.00 -0.01 0.05 0.03 -0.07 -0.07 -0.04 0.07 37 1 -0.04 -0.29 0.24 0.02 0.16 -0.13 -0.01 -0.01 0.01 38 1 -0.19 0.06 0.00 0.10 -0.02 0.02 0.08 -0.02 0.01 39 1 -0.12 -0.10 -0.13 -0.07 -0.07 -0.09 0.04 0.03 0.04 40 1 -0.08 0.00 -0.02 -0.02 -0.00 -0.00 0.05 -0.00 0.01 82 83 84 A A A Frequencies -- 1386.6529 1393.0862 1401.8706 Red. masses -- 1.3741 1.2877 1.3931 Frc consts -- 1.5567 1.4724 1.6131 IR Inten -- 39.3998 32.5011 42.7441 Dip. str. -- 113.3533 93.0739 121.6398 Rot. str. -- 55.1760 -102.6434 92.9871 E-M angle -- 70.8802 111.3031 58.9099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.05 0.01 -0.01 -0.00 0.02 0.01 0.02 2 6 -0.00 -0.03 -0.03 0.01 0.01 0.03 -0.01 -0.05 -0.04 3 6 0.00 -0.00 -0.00 -0.09 0.06 0.02 -0.01 0.02 0.00 4 6 0.02 -0.06 0.01 -0.01 -0.01 0.00 0.03 0.03 0.04 5 6 0.03 0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 6 6 0.02 -0.03 0.03 -0.00 0.04 -0.02 0.01 0.00 0.00 7 6 0.00 0.00 -0.01 -0.03 -0.00 0.01 0.00 -0.00 0.01 8 6 0.00 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.05 -0.07 9 6 0.00 -0.00 0.00 0.03 0.00 0.01 -0.04 -0.06 -0.03 10 6 -0.04 -0.02 -0.03 -0.02 -0.00 -0.02 0.03 0.01 0.01 11 6 -0.02 0.02 -0.01 -0.01 -0.00 0.00 -0.07 -0.01 0.01 12 7 -0.01 -0.00 -0.03 0.00 0.01 0.00 0.00 -0.00 0.01 13 7 -0.03 0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 14 7 0.05 0.01 0.03 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 15 8 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 16 8 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.02 0.03 17 8 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 18 8 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 8 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 20 8 -0.00 -0.03 0.03 -0.00 -0.01 0.01 -0.00 0.01 -0.01 21 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 22 8 -0.00 0.00 -0.00 0.01 -0.06 0.02 0.00 -0.02 0.00 23 1 -0.01 0.00 0.01 0.59 0.06 -0.22 0.11 -0.00 -0.07 24 1 -0.01 -0.00 -0.00 0.01 -0.04 0.18 -0.12 -0.01 0.06 25 1 -0.09 -0.07 -0.10 0.08 -0.00 -0.01 0.07 -0.01 -0.02 26 1 -0.16 0.21 -0.26 -0.01 -0.25 0.09 -0.05 -0.01 -0.06 27 1 -0.00 -0.08 0.13 -0.12 0.04 -0.04 0.21 -0.28 0.44 28 1 -0.02 0.14 0.12 -0.19 0.07 0.06 0.28 0.16 0.16 29 1 0.43 0.46 0.18 0.19 0.08 0.01 -0.24 -0.18 -0.07 30 1 0.20 0.05 -0.08 0.03 0.02 -0.05 0.55 0.02 -0.10 31 1 0.08 0.04 0.05 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 32 1 0.04 0.13 0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 33 1 0.01 -0.03 0.03 -0.08 0.16 -0.14 0.02 -0.03 0.04 34 1 0.03 0.25 -0.04 0.01 0.09 -0.02 -0.01 -0.03 0.01 35 1 -0.07 0.02 0.04 0.01 -0.00 -0.00 0.08 -0.03 -0.05 36 1 -0.01 -0.00 0.01 0.33 0.18 -0.37 0.09 0.05 -0.11 37 1 -0.01 -0.08 0.07 0.00 0.05 -0.04 -0.02 -0.11 0.09 38 1 0.23 -0.05 0.02 -0.03 0.01 0.00 -0.06 0.01 -0.02 39 1 0.15 0.13 0.17 -0.03 -0.02 -0.03 -0.04 -0.03 -0.04 40 1 0.16 -0.01 0.03 -0.01 0.00 -0.00 -0.04 0.00 -0.01 85 86 87 A A A Frequencies -- 1409.7874 1423.8214 1435.3971 Red. masses -- 1.3109 1.4536 1.5905 Frc consts -- 1.5350 1.7362 1.9308 IR Inten -- 9.3110 24.9597 27.0681 Dip. str. -- 26.3480 69.9346 75.2304 Rot. str. -- 17.4303 -85.7280 113.0377 E-M angle -- 56.3629 135.9611 48.5006 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.05 -0.01 -0.02 -0.01 0.00 0.00 2 6 0.02 -0.01 0.01 0.00 -0.01 0.01 0.04 -0.02 0.05 3 6 -0.03 -0.04 -0.01 -0.08 -0.02 -0.00 -0.01 -0.00 0.00 4 6 -0.03 0.01 0.02 0.04 -0.02 -0.00 0.01 -0.00 0.07 5 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.03 -0.03 -0.09 6 6 0.00 0.02 0.00 0.00 0.04 -0.01 0.01 -0.00 0.03 7 6 -0.03 -0.06 0.00 0.00 -0.04 -0.02 0.03 0.01 -0.02 8 6 -0.00 0.01 -0.02 0.06 0.02 -0.02 -0.03 0.00 0.02 9 6 0.07 -0.03 -0.00 -0.09 0.03 0.01 0.04 -0.05 -0.04 10 6 -0.03 0.00 -0.04 0.02 0.01 0.04 -0.03 0.05 0.02 11 6 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.01 0.05 -0.09 12 7 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.03 0.01 0.03 13 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.01 -0.01 14 7 -0.03 -0.01 -0.01 0.03 0.01 0.01 0.01 -0.01 -0.01 15 8 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 16 8 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 17 8 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 18 8 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.02 19 8 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 20 8 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 21 8 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 22 8 0.00 0.04 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 23 1 -0.05 0.04 0.11 0.24 0.08 0.01 0.07 0.02 -0.01 24 1 0.62 0.04 -0.18 0.59 0.02 -0.11 -0.01 -0.01 0.01 25 1 -0.02 -0.09 -0.09 0.12 0.10 0.10 0.01 0.26 0.23 26 1 -0.03 -0.08 0.00 0.01 -0.10 0.05 -0.15 0.11 -0.20 27 1 -0.06 -0.09 0.16 -0.30 -0.00 0.11 0.14 0.02 -0.05 28 1 -0.33 0.18 0.17 0.39 -0.11 -0.11 -0.19 0.24 0.20 29 1 0.16 0.01 -0.05 -0.12 -0.05 0.02 0.01 -0.27 -0.15 30 1 0.15 0.02 -0.07 -0.02 -0.05 0.13 -0.12 -0.17 0.37 31 1 -0.07 -0.04 -0.05 0.06 0.03 0.05 0.05 0.02 0.04 32 1 -0.00 -0.01 -0.00 0.01 0.02 0.01 0.09 0.25 0.06 33 1 -0.05 0.10 -0.09 0.01 -0.02 0.02 0.04 -0.07 0.06 34 1 0.02 0.12 -0.02 -0.02 -0.14 0.02 -0.02 -0.12 0.01 35 1 0.09 -0.03 -0.05 -0.15 0.05 0.10 -0.22 0.07 0.14 36 1 -0.19 -0.11 0.27 -0.07 -0.04 0.12 0.02 0.01 -0.02 37 1 0.01 0.06 -0.05 -0.00 -0.02 0.02 0.01 0.09 -0.07 38 1 -0.12 0.03 -0.01 0.08 -0.02 0.00 0.27 -0.08 0.00 39 1 -0.14 -0.11 -0.15 0.16 0.13 0.17 -0.11 -0.10 -0.14 40 1 -0.09 0.01 -0.02 0.10 -0.01 0.02 -0.03 0.00 -0.01 88 89 90 A A A Frequencies -- 1445.0664 1449.2697 1453.2206 Red. masses -- 2.2197 1.8705 1.5717 Frc consts -- 2.7310 2.3147 1.9556 IR Inten -- 29.7864 53.6434 4.5193 Dip. str. -- 82.2315 147.6638 12.4065 Rot. str. -- -78.8215 -156.1236 26.9083 E-M angle -- 112.3034 141.6331 72.4614 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.00 0.03 -0.00 0.01 -0.07 -0.00 -0.02 2 6 0.16 -0.05 0.15 0.09 -0.03 0.07 0.07 -0.01 0.04 3 6 0.07 0.01 0.00 -0.07 -0.01 -0.01 0.01 -0.00 -0.00 4 6 0.02 0.01 0.02 -0.01 0.03 -0.02 0.03 -0.05 -0.07 5 6 -0.03 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 0.03 6 6 0.04 0.00 -0.01 -0.04 -0.05 -0.01 -0.00 -0.01 -0.01 7 6 -0.10 -0.02 0.05 0.16 0.05 -0.07 -0.00 0.00 -0.01 8 6 0.06 0.01 0.00 -0.08 0.01 0.04 0.01 -0.01 0.02 9 6 -0.05 0.01 -0.01 0.00 0.01 0.01 0.02 0.02 0.01 10 6 0.04 -0.03 -0.02 0.03 -0.04 -0.02 -0.05 0.07 0.06 11 6 -0.11 0.03 -0.07 -0.05 -0.01 0.00 -0.06 -0.04 0.07 12 7 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.01 13 7 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.04 0.02 0.01 14 7 -0.01 0.00 0.00 -0.02 0.00 -0.00 0.03 -0.00 0.01 15 8 -0.03 0.01 -0.00 -0.02 0.01 0.01 -0.01 0.00 -0.00 16 8 -0.02 -0.01 -0.03 -0.00 -0.01 -0.02 -0.01 -0.01 -0.02 17 8 -0.05 -0.00 -0.03 -0.03 -0.00 -0.02 -0.02 -0.01 -0.01 18 8 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 19 8 0.03 -0.01 -0.00 -0.05 0.01 0.00 0.00 -0.00 0.00 20 8 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.03 21 8 0.02 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 22 8 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 23 1 -0.29 -0.07 0.04 0.33 0.09 -0.02 -0.03 0.00 0.02 24 1 -0.23 0.01 0.02 0.18 -0.02 -0.00 0.00 -0.01 0.01 25 1 0.08 -0.11 -0.12 -0.05 -0.04 -0.03 -0.01 -0.09 -0.08 26 1 -0.06 -0.08 -0.10 0.16 0.35 0.05 0.05 0.05 0.02 27 1 -0.12 0.07 -0.06 0.21 0.08 -0.16 -0.09 0.08 -0.11 28 1 0.14 0.00 -0.01 0.03 -0.09 -0.08 -0.12 -0.03 -0.03 29 1 -0.10 0.19 0.09 -0.07 0.19 0.09 0.09 -0.40 -0.18 30 1 0.22 -0.11 0.19 0.19 -0.00 -0.04 0.30 0.18 -0.40 31 1 -0.05 -0.03 -0.03 -0.05 -0.03 -0.04 0.11 0.07 0.09 32 1 -0.04 -0.11 -0.02 -0.03 -0.06 -0.02 -0.01 -0.03 -0.01 33 1 -0.11 0.22 -0.20 0.19 -0.38 0.34 -0.01 0.01 -0.01 34 1 0.01 0.13 -0.02 0.01 0.13 -0.02 -0.03 -0.28 0.04 35 1 -0.16 0.06 0.10 0.03 -0.01 -0.02 0.15 -0.04 -0.09 36 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 37 1 0.04 0.41 -0.34 0.02 0.22 -0.18 0.02 0.19 -0.16 38 1 -0.17 0.05 -0.01 -0.17 0.05 -0.01 0.42 -0.11 0.03 39 1 0.04 0.05 0.06 -0.00 0.01 0.01 0.02 -0.00 -0.00 40 1 0.00 0.00 0.00 -0.03 0.00 -0.00 0.08 -0.01 0.01 91 92 93 A A A Frequencies -- 1470.2416 1499.1528 1511.6021 Red. masses -- 1.5322 1.0814 1.4993 Frc consts -- 1.9513 1.4320 2.0184 IR Inten -- 22.3455 7.4661 62.1615 Dip. str. -- 60.6329 19.8681 164.0558 Rot. str. -- -6.5376 0.8803 -74.7023 E-M angle -- 93.3765 86.6893 100.7291 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.04 0.05 2 6 0.03 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.00 -0.00 -0.00 4 6 -0.06 0.04 -0.03 -0.00 0.00 0.00 0.04 -0.04 -0.02 5 6 0.06 -0.06 -0.11 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 6 6 0.02 0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 -0.00 7 6 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 8 6 0.02 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.01 9 6 -0.01 0.03 0.03 0.00 -0.00 0.00 -0.05 0.05 0.03 10 6 0.01 -0.03 -0.01 -0.00 0.00 0.00 0.06 -0.08 -0.07 11 6 -0.01 -0.05 0.07 0.00 0.00 -0.00 0.00 0.00 0.01 12 7 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.03 0.05 13 7 0.03 -0.01 0.01 0.00 -0.00 0.00 -0.08 0.02 -0.01 14 7 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 15 8 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 8 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 8 -0.02 -0.03 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 21 8 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 8 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 23 1 -0.03 -0.01 0.00 -0.05 0.46 0.54 0.00 0.01 0.01 24 1 0.00 -0.00 0.00 0.05 -0.39 0.58 0.02 -0.01 0.01 25 1 -0.18 0.46 0.46 0.01 0.00 0.00 0.01 -0.00 0.00 26 1 -0.23 -0.04 -0.22 0.00 -0.02 0.01 0.01 -0.01 0.02 27 1 -0.09 0.02 -0.01 -0.01 -0.01 0.01 -0.09 0.01 -0.01 28 1 0.09 -0.20 -0.17 0.00 0.00 0.00 0.12 -0.09 -0.08 29 1 -0.05 0.09 0.06 0.00 -0.00 -0.00 -0.23 0.23 0.09 30 1 0.13 0.09 -0.25 -0.01 -0.00 0.01 -0.01 0.03 -0.06 31 1 -0.04 -0.02 -0.03 -0.00 -0.00 -0.00 0.05 0.02 0.03 32 1 0.11 0.32 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.02 0.05 -0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 34 1 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.03 0.22 -0.03 35 1 0.19 -0.06 -0.12 -0.00 0.00 0.00 -0.01 0.00 0.00 36 1 0.01 0.00 -0.00 0.01 0.00 -0.03 -0.00 -0.00 0.00 37 1 0.01 0.09 -0.08 -0.00 -0.01 0.01 -0.00 -0.01 0.01 38 1 -0.09 0.03 0.00 -0.01 0.00 -0.00 0.53 -0.14 0.02 39 1 0.02 0.02 0.03 0.01 0.01 0.01 -0.37 -0.32 -0.43 40 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.14 0.01 -0.02 94 95 96 A A A Frequencies -- 1660.0909 1665.9208 1704.0637 Red. masses -- 5.1251 1.2562 3.3578 Frc consts -- 8.3218 2.0541 5.7448 IR Inten -- 468.8042 46.7835 956.9911 Dip. str. -- 1126.5930 112.0329 2240.4202 Rot. str. -- 101.4193 6.9896 13.7237 E-M angle -- 87.5325 87.7912 89.3087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.33 0.29 -0.02 -0.05 -0.06 0.31 0.07 0.14 2 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.01 0.04 0.03 -0.01 0.01 -0.00 0.02 -0.01 0.00 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.01 0.00 0.01 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.05 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.02 11 6 -0.02 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 12 7 0.02 -0.12 -0.13 0.03 0.05 0.06 -0.09 -0.08 -0.11 13 7 0.19 -0.14 -0.08 0.03 0.00 0.01 -0.13 0.03 -0.01 14 7 0.00 -0.06 -0.06 -0.07 -0.00 -0.02 -0.16 -0.03 -0.07 15 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 8 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 21 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 0.03 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 26 1 -0.03 -0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 0.01 27 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 29 1 0.30 0.12 0.06 -0.09 -0.01 -0.01 0.13 0.04 0.03 30 1 0.03 -0.03 0.04 -0.00 -0.00 0.01 -0.01 0.01 -0.01 31 1 0.42 0.30 0.39 0.32 0.32 0.42 0.16 0.23 0.29 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 0.01 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.03 0.01 35 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.00 0.03 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.00 38 1 -0.11 -0.03 -0.13 -0.21 0.06 0.00 0.43 -0.12 0.02 39 1 -0.04 -0.20 -0.18 -0.15 -0.10 -0.15 0.30 0.24 0.34 40 1 0.03 -0.07 -0.04 0.67 -0.19 0.00 0.35 -0.17 -0.05 97 98 99 A A A Frequencies -- 3083.1711 3091.3842 3096.8358 Red. masses -- 1.0606 1.0850 1.0859 Frc consts -- 5.9399 6.1093 6.1358 IR Inten -- 32.3121 14.0923 7.5413 Dip. str. -- 41.8095 18.1860 9.7148 Rot. str. -- -0.9659 -2.6092 -1.9756 E-M angle -- 90.3961 96.5960 97.7921 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 -0.01 -0.03 -0.06 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 0.01 -0.05 0.05 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 11 6 0.00 0.00 0.00 -0.00 -0.08 -0.03 -0.00 -0.01 -0.00 12 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 1 0.11 -0.42 0.32 0.00 -0.00 0.00 0.00 -0.01 0.00 24 1 0.02 0.72 0.43 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.00 -0.01 0.01 0.00 -0.06 0.06 -0.06 0.61 -0.57 26 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.09 0.03 0.08 27 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 28 1 0.00 0.00 -0.00 0.00 0.03 -0.04 -0.01 -0.32 0.38 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.06 -0.12 30 1 0.00 -0.00 -0.00 0.02 0.89 0.43 0.00 0.09 0.04 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 3101.4297 3115.6637 3125.3493 Red. masses -- 1.0845 1.0883 1.0876 Frc consts -- 6.1461 6.2244 6.2592 IR Inten -- 6.2859 33.2547 10.0000 Dip. str. -- 8.0857 42.5804 12.7647 Rot. str. -- 2.4977 -6.3935 -7.8576 E-M angle -- 61.6832 101.6064 111.5997 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 0.03 -0.03 0.00 -0.01 0.01 -0.00 0.00 -0.00 6 6 -0.01 0.00 0.01 -0.06 0.02 0.05 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 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.04 -0.05 -0.00 -0.00 0.00 0.00 0.02 -0.02 10 6 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.04 -0.07 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 25 1 0.03 -0.37 0.35 -0.01 0.11 -0.11 0.00 -0.02 0.02 26 1 0.07 -0.02 -0.07 0.70 -0.24 -0.64 -0.01 0.00 0.01 27 1 0.00 0.04 0.02 -0.01 -0.04 -0.03 -0.01 -0.04 -0.02 28 1 -0.01 -0.52 0.61 0.00 0.01 -0.01 -0.01 -0.19 0.23 29 1 -0.01 0.12 -0.24 0.00 -0.01 0.01 0.03 -0.42 0.85 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 3132.8031 3147.4670 3642.5268 Red. masses -- 1.0888 1.1071 1.0769 Frc consts -- 6.2957 6.4619 8.4188 IR Inten -- 15.2244 17.5064 175.0734 Dip. str. -- 19.3872 22.1893 191.7453 Rot. str. -- 0.6880 2.6981 -10.3721 E-M angle -- 85.0796 88.0439 91.0409 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 0.01 -0.00 0.01 -0.09 0.02 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.01 -0.07 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 13 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.05 14 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 15 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.01 -0.05 0.04 -0.18 0.65 -0.51 0.00 -0.00 0.00 24 1 0.00 -0.01 -0.01 0.02 0.44 0.28 -0.00 -0.00 -0.00 25 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.03 -0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 27 1 0.13 0.85 0.50 0.01 0.06 0.04 0.00 0.00 0.00 28 1 -0.00 0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 0.00 -0.03 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 30 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.09 0.06 0.03 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 37 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.15 0.68 0.68 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.06 0.05 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.07 -0.07 106 107 108 A A A Frequencies -- 3648.1755 3661.3306 3767.3944 Red. masses -- 1.0490 1.0778 1.1067 Frc consts -- 8.2259 8.5128 9.2549 IR Inten -- 203.2959 117.0093 125.5688 Dip. str. -- 222.3107 127.4937 132.9683 Rot. str. -- 1.3368 -15.4064 -0.1273 E-M angle -- 89.7967 95.3970 90.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 7 0.01 -0.01 -0.01 -0.06 0.03 0.03 -0.00 -0.00 -0.00 13 7 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 14 7 -0.05 -0.01 -0.02 -0.01 -0.00 -0.01 -0.03 0.06 0.05 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 0.53 -0.38 -0.20 0.12 -0.08 -0.04 0.55 -0.39 -0.20 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.08 0.08 0.02 0.11 0.11 0.00 0.01 0.01 39 1 -0.19 0.10 0.09 0.78 -0.43 -0.36 0.00 -0.00 -0.00 40 1 0.09 0.46 0.50 0.02 0.11 0.11 -0.10 -0.47 -0.51 109 110 111 A A A Frequencies -- 3812.6552 3861.8659 3890.4865 Red. masses -- 1.0654 1.0654 1.0663 Frc consts -- 9.1248 9.3614 9.5086 IR Inten -- 160.5191 111.4677 123.6363 Dip. str. -- 167.9603 115.1488 126.7796 Rot. str. -- -14.8229 -5.7377 -8.5502 E-M angle -- 92.2552 91.0286 92.0338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 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 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 8 0.00 0.00 0.00 -0.05 -0.01 -0.03 -0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 8 -0.05 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.05 22 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.88 0.13 -0.46 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 35 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.16 -0.66 0.73 36 1 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 -0.00 -0.00 0.84 0.20 0.50 0.01 0.00 0.01 38 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 112 113 114 A A A Frequencies -- 3915.8998 3917.0060 3919.9872 Red. masses -- 1.0669 1.0669 1.0671 Frc consts -- 9.6390 9.6441 9.6609 IR Inten -- 102.7474 107.1963 128.5746 Dip. str. -- 104.6759 109.1775 130.8512 Rot. str. -- -58.3686 54.0608 -10.3830 E-M angle -- 110.0653 82.6504 92.0762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 8 0.03 -0.00 -0.06 0.00 -0.00 -0.01 -0.00 0.00 0.00 19 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.06 21 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 8 -0.00 0.01 0.00 0.02 -0.06 -0.02 -0.00 0.00 0.00 23 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 30 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.45 0.05 0.88 -0.06 0.01 0.11 0.01 -0.00 -0.02 33 1 -0.01 -0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 34 1 -0.00 0.01 0.02 -0.01 0.01 0.02 -0.25 0.26 0.93 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 36 1 0.04 -0.11 -0.03 -0.35 0.89 0.25 0.01 -0.02 -0.01 37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 320.10939 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3807.492416957.588777434.92788 X 1.00000 0.00225 0.00149 Y -0.00233 0.99805 0.06231 Z -0.00134 -0.06231 0.99806 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02275 0.01245 0.01165 Rotational constants (GHZ): 0.47400 0.25939 0.24274 Zero-point vibrational energy 864741.6 (Joules/Mol) 206.67821 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.07 130.25 148.12 180.29 190.28 (Kelvin) 220.36 237.48 266.95 305.64 319.48 320.94 338.71 358.80 370.50 400.45 404.19 428.86 439.10 448.51 464.89 471.95 482.92 500.94 513.91 556.06 582.02 623.28 670.06 690.22 714.65 734.61 749.96 762.60 770.32 780.56 815.29 878.45 899.86 909.03 962.53 987.51 1050.84 1057.79 1133.05 1216.05 1226.66 1285.05 1334.63 1352.95 1381.75 1413.46 1447.93 1482.76 1497.03 1526.28 1543.54 1560.57 1582.18 1598.42 1612.74 1620.32 1647.64 1655.15 1675.37 1682.67 1708.98 1721.53 1743.72 1771.26 1801.28 1818.53 1844.57 1855.50 1864.69 1887.90 1908.96 1916.20 1922.11 1950.04 1959.47 1988.53 1995.08 2004.34 2016.98 2028.37 2048.56 2065.22 2079.13 2085.18 2090.86 2115.35 2156.95 2174.86 2388.50 2396.89 2451.77 4436.00 4447.81 4455.66 4462.27 4482.75 4496.68 4507.40 4528.50 5240.78 5248.91 5267.84 5420.44 5485.56 5556.36 5597.54 5634.11 5635.70 5639.99 Zero-point correction= 0.329363 (Hartree/Particle) Thermal correction to Energy= 0.349553 Thermal correction to Enthalpy= 0.350497 Thermal correction to Gibbs Free Energy= 0.284125 Sum of electronic and zero-point Energies= -1195.745739 Sum of electronic and thermal Energies= -1195.725549 Sum of electronic and thermal Enthalpies= -1195.724605 Sum of electronic and thermal Free Energies= -1195.790977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 219.348 81.757 139.692 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.186 Rotational 0.889 2.981 33.643 Vibrational 217.571 75.795 62.863 Vibration 1 0.597 1.973 4.418 Vibration 2 0.602 1.956 3.649 Vibration 3 0.605 1.947 3.398 Vibration 4 0.610 1.928 3.017 Vibration 5 0.612 1.921 2.913 Vibration 6 0.619 1.899 2.633 Vibration 7 0.623 1.885 2.491 Vibration 8 0.632 1.860 2.272 Vibration 9 0.643 1.822 2.023 Vibration 10 0.648 1.807 1.942 Vibration 11 0.649 1.806 1.934 Vibration 12 0.655 1.787 1.837 Vibration 13 0.662 1.764 1.735 Vibration 14 0.667 1.750 1.679 Vibration 15 0.679 1.714 1.544 Vibration 16 0.681 1.709 1.528 Vibration 17 0.691 1.677 1.428 Vibration 18 0.696 1.664 1.388 Vibration 19 0.700 1.651 1.353 Vibration 20 0.708 1.629 1.294 Vibration 21 0.711 1.620 1.270 Vibration 22 0.717 1.604 1.233 Vibration 23 0.726 1.579 1.174 Vibration 24 0.732 1.560 1.134 Vibration 25 0.755 1.499 1.014 Vibration 26 0.770 1.460 0.946 Vibration 27 0.794 1.398 0.848 Vibration 28 0.823 1.326 0.750 Vibration 29 0.836 1.295 0.711 Vibration 30 0.852 1.257 0.666 Vibration 31 0.866 1.227 0.632 Vibration 32 0.876 1.203 0.607 Vibration 33 0.885 1.184 0.587 Vibration 34 0.890 1.172 0.575 Vibration 35 0.898 1.156 0.560 Vibration 36 0.923 1.103 0.511 Vibration 37 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.204946-130 -130.688361 -300.921073 Total V=0 0.642431D+21 20.807827 47.911791 Vib (Bot) 0.181219-145 -145.741796 -335.582886 Vib (Bot) 1 0.337324D+01 0.528048 1.215875 Vib (Bot) 2 0.227099D+01 0.356215 0.820215 Vib (Bot) 3 0.199235D+01 0.299365 0.689313 Vib (Bot) 4 0.162876D+01 0.211858 0.487821 Vib (Bot) 5 0.154061D+01 0.187694 0.432181 Vib (Bot) 6 0.132272D+01 0.121469 0.279694 Vib (Bot) 7 0.122291D+01 0.087396 0.201237 Vib (Bot) 8 0.108042D+01 0.033591 0.077345 Vib (Bot) 9 0.934056D+00 -0.029627 -0.068218 Vib (Bot) 10 0.890038D+00 -0.050592 -0.116491 Vib (Bot) 11 0.885605D+00 -0.052760 -0.121485 Vib (Bot) 12 0.834628D+00 -0.078507 -0.180769 Vib (Bot) 13 0.782870D+00 -0.106311 -0.244789 Vib (Bot) 14 0.755181D+00 -0.121949 -0.280798 Vib (Bot) 15 0.691384D+00 -0.160281 -0.369060 Vib (Bot) 16 0.684043D+00 -0.164917 -0.379735 Vib (Bot) 17 0.638706D+00 -0.194699 -0.448312 Vib (Bot) 18 0.621310D+00 -0.206692 -0.475926 Vib (Bot) 19 0.605977D+00 -0.217544 -0.500913 Vib (Bot) 20 0.580692D+00 -0.236054 -0.543534 Vib (Bot) 21 0.570311D+00 -0.243889 -0.561574 Vib (Bot) 22 0.554737D+00 -0.255913 -0.589261 Vib (Bot) 23 0.530543D+00 -0.275279 -0.633854 Vib (Bot) 24 0.514112D+00 -0.288942 -0.665315 Vib (Bot) 25 0.465697D+00 -0.331896 -0.764219 Vib (Bot) 26 0.439139D+00 -0.357398 -0.822939 Vib (Bot) 27 0.401206D+00 -0.396632 -0.913280 Vib (Bot) 28 0.363487D+00 -0.439511 -1.012011 Vib (Bot) 29 0.348713D+00 -0.457532 -1.053506 Vib (Bot) 30 0.331850D+00 -0.479058 -1.103071 Vib (Bot) 31 0.318859D+00 -0.496402 -1.143007 Vib (Bot) 32 0.309314D+00 -0.509601 -1.173399 Vib (Bot) 33 0.301723D+00 -0.520392 -1.198247 Vib (Bot) 34 0.297204D+00 -0.526945 -1.213336 Vib (Bot) 35 0.291340D+00 -0.535600 -1.233265 Vib (Bot) 36 0.272500D+00 -0.564633 -1.300115 Vib (Bot) 37 0.241906D+00 -0.616353 -1.419204 Vib (V=0) 0.568057D+06 5.754392 13.249978 Vib (V=0) 1 0.391010D+01 0.592188 1.363563 Vib (V=0) 2 0.282538D+01 0.451077 1.038642 Vib (V=0) 3 0.255413D+01 0.407243 0.937711 Vib (V=0) 4 0.220378D+01 0.343168 0.790174 Vib (V=0) 5 0.211972D+01 0.326279 0.751284 Vib (V=0) 6 0.191407D+01 0.281958 0.649233 Vib (V=0) 7 0.182118D+01 0.260353 0.599485 Vib (V=0) 8 0.169050D+01 0.228016 0.525026 Vib (V=0) 9 0.155946D+01 0.192975 0.444341 Vib (V=0) 10 0.152087D+01 0.182091 0.419280 Vib (V=0) 11 0.151700D+01 0.180986 0.416737 Vib (V=0) 12 0.147294D+01 0.168184 0.387258 Vib (V=0) 13 0.142892D+01 0.155007 0.356916 Vib (V=0) 14 0.140570D+01 0.147894 0.340538 Vib (V=0) 15 0.135324D+01 0.131374 0.302499 Vib (V=0) 16 0.134730D+01 0.129464 0.298101 Vib (V=0) 17 0.131114D+01 0.117648 0.270896 Vib (V=0) 18 0.129751D+01 0.113111 0.260449 Vib (V=0) 19 0.128563D+01 0.109115 0.251246 Vib (V=0) 20 0.126629D+01 0.102534 0.236093 Vib (V=0) 21 0.125846D+01 0.099838 0.229885 Vib (V=0) 22 0.124682D+01 0.095802 0.220593 Vib (V=0) 23 0.122902D+01 0.089560 0.206220 Vib (V=0) 24 0.121715D+01 0.085346 0.196516 Vib (V=0) 25 0.118328D+01 0.073088 0.168292 Vib (V=0) 26 0.116546D+01 0.066499 0.153120 Vib (V=0) 27 0.114107D+01 0.057311 0.131963 Vib (V=0) 28 0.111816D+01 0.048504 0.111685 Vib (V=0) 29 0.110959D+01 0.045163 0.103991 Vib (V=0) 30 0.110010D+01 0.041434 0.095405 Vib (V=0) 31 0.109302D+01 0.038627 0.088943 Vib (V=0) 32 0.108794D+01 0.036605 0.084287 Vib (V=0) 33 0.108398D+01 0.035023 0.080643 Vib (V=0) 34 0.108166D+01 0.034091 0.078498 Vib (V=0) 35 0.107869D+01 0.032896 0.075745 Vib (V=0) 36 0.106944D+01 0.029154 0.067131 Vib (V=0) 37 0.105544D+01 0.023435 0.053962 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225113D+09 8.352402 19.232115 Rotational 0.502381D+07 6.701033 15.429698 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089864 0.000003705 -0.000004568 2 6 -0.000006888 -0.000013823 -0.000001456 3 6 -0.000006741 -0.000008846 -0.000000544 4 6 -0.000002653 0.000011455 -0.000001894 5 6 0.000000032 -0.000006789 0.000002029 6 6 -0.000008847 -0.000003771 -0.000002956 7 6 0.000007812 0.000005571 0.000001772 8 6 -0.000015706 -0.000015842 -0.000025963 9 6 0.000024128 -0.000021779 0.000018901 10 6 -0.000058061 0.000075316 -0.000024313 11 6 0.000008672 -0.000000372 -0.000006280 12 7 0.000015718 -0.000014695 -0.000000912 13 7 -0.000051970 -0.000003478 0.000020328 14 7 -0.000014146 0.000008448 0.000016382 15 8 0.000001442 0.000000868 0.000005166 16 8 0.000005206 0.000024166 0.000002166 17 8 0.000009950 0.000002891 0.000003711 18 8 -0.000004518 0.000005821 0.000002431 19 8 -0.000009235 -0.000018456 0.000013935 20 8 0.000016053 -0.000051516 0.000003580 21 8 -0.000004695 0.000006998 -0.000004139 22 8 0.000005487 0.000002378 0.000000017 23 1 0.000005529 -0.000003711 -0.000002693 24 1 -0.000002223 -0.000003060 -0.000003256 25 1 -0.000000567 -0.000001047 -0.000000312 26 1 -0.000002423 -0.000000498 -0.000001161 27 1 0.000003841 -0.000000617 0.000000524 28 1 -0.000003780 0.000000758 0.000000354 29 1 0.000013632 -0.000002895 0.000001791 30 1 -0.000000940 0.000000069 -0.000000217 31 1 -0.000010858 0.000003300 -0.000006255 32 1 -0.000003340 -0.000002971 -0.000002748 33 1 -0.000006406 0.000009129 -0.000005877 34 1 -0.000000265 0.000001457 0.000003622 35 1 0.000007978 -0.000001700 0.000002011 36 1 -0.000000565 -0.000000492 -0.000006502 37 1 0.000007587 0.000003101 0.000004373 38 1 0.000007696 -0.000003641 -0.000009815 39 1 -0.000001198 0.000010757 0.000008500 40 1 -0.000014601 0.000003813 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089864 RMS 0.000016148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053462 RMS 0.000006530 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 --- 0.00158 0.00181 0.00203 0.00208 0.00247 Eigenvalues --- 0.00280 0.00285 0.00335 0.00340 0.00403 Eigenvalues --- 0.00949 0.00968 0.01028 0.01175 0.01523 Eigenvalues --- 0.02005 0.02116 0.02385 0.02617 0.02876 Eigenvalues --- 0.03215 0.03525 0.03867 0.04195 0.04339 Eigenvalues --- 0.04788 0.04836 0.04933 0.05181 0.05343 Eigenvalues --- 0.05549 0.05643 0.05674 0.05919 0.06055 Eigenvalues --- 0.06299 0.06365 0.06642 0.06718 0.06775 Eigenvalues --- 0.07169 0.07562 0.07986 0.08050 0.08636 Eigenvalues --- 0.09631 0.09834 0.10283 0.10497 0.10848 Eigenvalues --- 0.11200 0.11556 0.11793 0.12202 0.12708 Eigenvalues --- 0.13124 0.13592 0.13851 0.15064 0.15303 Eigenvalues --- 0.16293 0.16736 0.16995 0.17085 0.17471 Eigenvalues --- 0.17587 0.19018 0.19728 0.20177 0.21157 Eigenvalues --- 0.21260 0.22872 0.23027 0.23669 0.24422 Eigenvalues --- 0.25205 0.25549 0.26094 0.26619 0.26744 Eigenvalues --- 0.27631 0.27798 0.28812 0.30511 0.31562 Eigenvalues --- 0.32680 0.33602 0.33787 0.33973 0.34194 Eigenvalues --- 0.34232 0.34480 0.34593 0.34767 0.35188 Eigenvalues --- 0.39303 0.39720 0.40255 0.40628 0.42968 Eigenvalues --- 0.46116 0.46545 0.47348 0.47827 0.49108 Eigenvalues --- 0.49205 0.51038 0.52698 0.53903 0.54539 Eigenvalues --- 0.55139 0.55155 0.55235 0.62526 Angle between quadratic step and forces= 75.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046602 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50932 0.00000 0.00000 -0.00005 -0.00005 2.50927 R2 2.51172 0.00004 0.00000 0.00016 0.00016 2.51188 R3 2.51424 -0.00004 0.00000 -0.00009 -0.00009 2.51415 R4 2.89752 -0.00000 0.00000 0.00001 0.00001 2.89753 R5 2.65644 0.00001 0.00000 0.00001 0.00001 2.65644 R6 2.65687 0.00001 0.00000 0.00006 0.00006 2.65693 R7 2.57111 -0.00001 0.00000 -0.00004 -0.00004 2.57107 R8 2.89326 -0.00000 0.00000 0.00004 0.00004 2.89330 R9 2.67598 -0.00000 0.00000 -0.00001 -0.00001 2.67597 R10 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 R11 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R12 2.90094 0.00001 0.00000 0.00005 0.00005 2.90099 R13 2.89398 -0.00001 0.00000 -0.00005 -0.00005 2.89393 R14 2.90489 -0.00000 0.00000 0.00002 0.00002 2.90491 R15 2.73524 -0.00000 0.00000 -0.00002 -0.00002 2.73521 R16 2.90311 0.00000 0.00000 0.00000 0.00000 2.90311 R17 2.66255 -0.00000 0.00000 -0.00002 -0.00002 2.66253 R18 2.06096 -0.00000 0.00000 0.00000 0.00000 2.06096 R19 2.91602 -0.00000 0.00000 -0.00002 -0.00002 2.91600 R20 2.69069 -0.00000 0.00000 -0.00001 -0.00001 2.69068 R21 2.05855 0.00000 0.00000 0.00001 0.00001 2.05856 R22 2.90018 0.00001 0.00000 0.00002 0.00002 2.90021 R23 2.65947 0.00000 0.00000 -0.00002 -0.00002 2.65945 R24 2.88536 0.00001 0.00000 0.00007 0.00007 2.88542 R25 2.69339 -0.00002 0.00000 -0.00007 -0.00007 2.69332 R26 2.05608 -0.00000 0.00000 -0.00000 -0.00000 2.05608 R27 2.87017 0.00001 0.00000 0.00003 0.00003 2.87020 R28 2.06132 0.00000 0.00000 0.00001 0.00001 2.06133 R29 2.76880 0.00003 0.00000 0.00021 0.00022 2.76902 R30 2.63572 -0.00005 0.00000 -0.00022 -0.00022 2.63550 R31 2.05656 0.00000 0.00000 -0.00001 -0.00001 2.05655 R32 2.64585 0.00000 0.00000 -0.00001 -0.00001 2.64584 R33 2.06301 0.00000 0.00000 -0.00000 -0.00000 2.06301 R34 1.90094 0.00000 0.00000 -0.00000 -0.00000 1.90094 R35 1.90357 -0.00000 0.00000 -0.00001 -0.00001 1.90356 R36 1.89545 -0.00000 0.00000 -0.00003 -0.00003 1.89542 R37 1.89542 -0.00001 0.00000 -0.00002 -0.00002 1.89540 R38 1.81663 -0.00001 0.00000 -0.00001 -0.00001 1.81662 R39 1.80886 -0.00000 0.00000 0.00000 0.00000 1.80886 R40 1.82028 0.00000 0.00000 0.00001 0.00001 1.82029 R41 1.80884 -0.00000 0.00000 -0.00000 -0.00000 1.80884 R42 1.81192 0.00000 0.00000 -0.00001 -0.00001 1.81191 R43 1.80823 -0.00000 0.00000 -0.00000 -0.00000 1.80823 A1 2.10362 -0.00001 0.00000 -0.00007 -0.00007 2.10355 A2 2.09171 0.00002 0.00000 0.00013 0.00013 2.09184 A3 2.08780 -0.00000 0.00000 -0.00007 -0.00007 2.08773 A4 1.89806 0.00000 0.00000 0.00003 0.00003 1.89809 A5 1.94053 -0.00000 0.00000 -0.00003 -0.00003 1.94050 A6 1.89770 -0.00001 0.00000 -0.00000 -0.00000 1.89770 A7 1.93229 -0.00000 0.00000 -0.00001 -0.00001 1.93228 A8 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A9 1.89008 0.00000 0.00000 0.00001 0.00001 1.89009 A10 1.91868 -0.00001 0.00000 -0.00001 -0.00001 1.91868 A11 1.94129 -0.00000 0.00000 -0.00007 -0.00007 1.94122 A12 1.88971 0.00000 0.00000 0.00008 0.00008 1.88979 A13 1.95092 0.00001 0.00000 0.00003 0.00003 1.95095 A14 1.86331 -0.00000 0.00000 -0.00002 -0.00002 1.86329 A15 1.89713 -0.00000 0.00000 -0.00001 -0.00001 1.89712 A16 1.87435 0.00000 0.00000 0.00002 0.00002 1.87438 A17 1.87671 -0.00000 0.00000 0.00000 0.00000 1.87671 A18 1.91871 0.00000 0.00000 -0.00001 -0.00001 1.91870 A19 1.95037 -0.00000 0.00000 -0.00004 -0.00004 1.95033 A20 1.90437 -0.00000 0.00000 0.00001 0.00001 1.90438 A21 1.93804 -0.00000 0.00000 0.00001 0.00001 1.93806 A22 1.88196 0.00000 0.00000 0.00003 0.00003 1.88199 A23 1.87738 0.00000 0.00000 -0.00001 -0.00001 1.87737 A24 1.89804 -0.00000 0.00000 -0.00003 -0.00003 1.89802 A25 1.97380 -0.00000 0.00000 -0.00003 -0.00003 1.97377 A26 1.89709 0.00000 0.00000 0.00003 0.00003 1.89712 A27 1.93356 -0.00000 0.00000 0.00001 0.00001 1.93357 A28 1.92886 -0.00000 0.00000 -0.00001 -0.00001 1.92885 A29 1.93444 -0.00000 0.00000 -0.00005 -0.00005 1.93439 A30 1.90906 0.00000 0.00000 0.00003 0.00003 1.90909 A31 1.89138 0.00000 0.00000 0.00003 0.00003 1.89140 A32 1.94169 -0.00000 0.00000 -0.00003 -0.00003 1.94166 A33 1.85734 0.00000 0.00000 0.00002 0.00002 1.85736 A34 1.95715 0.00000 0.00000 -0.00004 -0.00004 1.95711 A35 1.94265 -0.00000 0.00000 -0.00005 -0.00005 1.94260 A36 1.89955 -0.00000 0.00000 0.00004 0.00004 1.89959 A37 1.83540 0.00000 0.00000 -0.00000 -0.00000 1.83540 A38 1.93471 -0.00000 0.00000 -0.00007 -0.00007 1.93464 A39 1.89315 0.00001 0.00000 0.00013 0.00013 1.89328 A40 1.91221 -0.00000 0.00000 0.00000 0.00000 1.91221 A41 1.89425 0.00000 0.00000 0.00002 0.00002 1.89427 A42 1.93311 0.00000 0.00000 -0.00000 -0.00000 1.93311 A43 1.93637 -0.00000 0.00000 0.00002 0.00002 1.93639 A44 1.92707 -0.00000 0.00000 -0.00006 -0.00006 1.92701 A45 1.86020 -0.00000 0.00000 0.00003 0.00003 1.86023 A46 1.89358 -0.00000 0.00000 -0.00001 -0.00001 1.89357 A47 1.97130 0.00001 0.00000 0.00001 0.00001 1.97131 A48 1.88727 -0.00000 0.00000 0.00005 0.00005 1.88732 A49 1.97885 -0.00001 0.00000 -0.00003 -0.00003 1.97882 A50 1.87940 -0.00000 0.00000 -0.00003 -0.00003 1.87937 A51 1.84889 0.00000 0.00000 0.00001 0.00001 1.84890 A52 1.89379 -0.00000 0.00000 -0.00011 -0.00011 1.89368 A53 1.89122 0.00001 0.00000 0.00019 0.00019 1.89141 A54 1.94500 0.00000 0.00000 0.00006 0.00006 1.94506 A55 1.89932 -0.00001 0.00000 -0.00015 -0.00015 1.89917 A56 1.89484 -0.00000 0.00000 -0.00012 -0.00012 1.89472 A57 1.93870 0.00000 0.00000 0.00012 0.00012 1.93882 A58 1.85964 -0.00000 0.00000 0.00000 0.00000 1.85964 A59 1.96652 0.00000 0.00000 -0.00000 -0.00000 1.96652 A60 1.87629 -0.00000 0.00000 -0.00002 -0.00002 1.87627 A61 1.91190 -0.00000 0.00000 -0.00001 -0.00001 1.91189 A62 1.90619 0.00000 0.00000 -0.00000 -0.00000 1.90619 A63 1.94071 0.00000 0.00000 0.00003 0.00003 1.94074 A64 2.19421 0.00000 0.00000 0.00004 0.00004 2.19425 A65 2.06099 0.00000 0.00000 0.00015 0.00015 2.06114 A66 2.02564 -0.00000 0.00000 -0.00004 -0.00004 2.02559 A67 2.13949 0.00001 0.00000 0.00005 0.00005 2.13953 A68 2.08707 -0.00001 0.00000 -0.00020 -0.00020 2.08687 A69 2.04178 0.00000 0.00000 -0.00005 -0.00005 2.04173 A70 2.11522 -0.00001 0.00000 0.00002 0.00002 2.11524 A71 2.11146 -0.00001 0.00000 0.00000 0.00000 2.11146 A72 2.05274 0.00002 0.00000 0.00021 0.00021 2.05295 A73 1.96688 0.00000 0.00000 0.00002 0.00002 1.96690 A74 1.97661 -0.00000 0.00000 -0.00002 -0.00002 1.97659 A75 1.90272 -0.00001 0.00000 -0.00005 -0.00005 1.90267 A76 1.90987 0.00000 0.00000 0.00002 0.00002 1.90989 A77 1.85697 0.00001 0.00000 -0.00000 -0.00000 1.85697 A78 1.91721 0.00000 0.00000 0.00004 0.00004 1.91726 A79 1.89282 0.00000 0.00000 0.00006 0.00006 1.89288 A80 1.91470 -0.00000 0.00000 0.00000 0.00000 1.91470 D1 -0.01591 0.00000 0.00000 0.00015 0.00015 -0.01576 D2 -3.08089 -0.00000 0.00000 -0.00213 -0.00213 -3.08302 D3 3.13707 0.00001 0.00000 0.00047 0.00047 3.13754 D4 0.07209 0.00000 0.00000 -0.00181 -0.00181 0.07028 D5 0.14263 -0.00000 0.00000 -0.00031 -0.00031 0.14232 D6 3.09425 -0.00000 0.00000 -0.00162 -0.00162 3.09263 D7 -3.01033 -0.00001 0.00000 -0.00062 -0.00062 -3.01095 D8 -0.05871 -0.00001 0.00000 -0.00194 -0.00194 -0.06065 D9 0.08834 -0.00001 0.00000 -0.00268 -0.00268 0.08566 D10 3.13446 -0.00000 0.00000 0.00026 0.00026 3.13473 D11 -3.04197 -0.00000 0.00000 -0.00236 -0.00236 -3.04433 D12 0.00415 0.00000 0.00000 0.00058 0.00058 0.00474 D13 -1.11504 -0.00000 0.00000 0.00006 0.00006 -1.11498 D14 3.07103 0.00000 0.00000 0.00008 0.00008 3.07110 D15 0.92672 -0.00000 0.00000 0.00005 0.00005 0.92678 D16 1.01686 0.00000 0.00000 0.00006 0.00006 1.01692 D17 -1.08025 0.00000 0.00000 0.00007 0.00007 -1.08018 D18 3.05863 0.00000 0.00000 0.00004 0.00004 3.05867 D19 3.09616 -0.00000 0.00000 0.00004 0.00004 3.09621 D20 0.99905 -0.00000 0.00000 0.00006 0.00006 0.99910 D21 -1.14525 -0.00000 0.00000 0.00003 0.00003 -1.14522 D22 1.11525 0.00000 0.00000 0.00001 0.00001 1.11526 D23 -1.02165 0.00000 0.00000 0.00003 0.00003 -1.02162 D24 -3.10030 -0.00000 0.00000 0.00003 0.00003 -3.10028 D25 -1.09865 -0.00000 0.00000 -0.00000 -0.00000 -1.09866 D26 1.01328 0.00000 0.00000 0.00001 0.00001 1.01329 D27 3.10068 0.00000 0.00000 0.00001 0.00001 3.10069 D28 -2.99295 0.00000 0.00000 -0.00012 -0.00012 -2.99307 D29 1.22238 0.00000 0.00000 -0.00016 -0.00016 1.22222 D30 -0.88233 -0.00000 0.00000 -0.00015 -0.00015 -0.88249 D31 1.31423 0.00000 0.00000 0.00078 0.00078 1.31502 D32 -2.91824 0.00000 0.00000 0.00072 0.00072 -2.91752 D33 -0.83268 0.00001 0.00000 0.00087 0.00087 -0.83181 D34 -0.85610 -0.00000 0.00000 0.00080 0.00080 -0.85531 D35 1.19461 -0.00000 0.00000 0.00073 0.00073 1.19534 D36 -3.00302 0.00000 0.00000 0.00088 0.00088 -3.00214 D37 -2.93948 -0.00000 0.00000 0.00080 0.00080 -2.93868 D38 -0.88877 -0.00000 0.00000 0.00074 0.00074 -0.88803 D39 1.19679 0.00000 0.00000 0.00089 0.00089 1.19768 D40 -1.59635 -0.00000 0.00000 0.00004 0.00004 -1.59630 D41 0.56841 -0.00000 0.00000 -0.00003 -0.00003 0.56837 D42 2.64084 -0.00000 0.00000 -0.00004 -0.00004 2.64080 D43 1.07841 0.00000 0.00000 -0.00004 -0.00004 1.07838 D44 -3.07074 -0.00000 0.00000 -0.00006 -0.00006 -3.07080 D45 -0.97573 -0.00000 0.00000 -0.00007 -0.00007 -0.97580 D46 -1.02305 0.00000 0.00000 -0.00000 -0.00000 -1.02305 D47 1.11098 -0.00000 0.00000 -0.00002 -0.00002 1.11095 D48 -3.07720 -0.00000 0.00000 -0.00004 -0.00004 -3.07723 D49 -3.13494 0.00000 0.00000 -0.00002 -0.00002 -3.13495 D50 -1.00091 -0.00000 0.00000 -0.00004 -0.00004 -1.00095 D51 1.09410 0.00000 0.00000 -0.00005 -0.00005 1.09406 D52 -1.10239 0.00000 0.00000 0.00005 0.00005 -1.10235 D53 2.97148 0.00000 0.00000 0.00009 0.00009 2.97157 D54 0.93129 -0.00000 0.00000 0.00003 0.00003 0.93133 D55 0.95174 0.00000 0.00000 0.00004 0.00004 0.95178 D56 -1.25757 0.00000 0.00000 0.00009 0.00009 -1.25749 D57 2.98543 0.00000 0.00000 0.00003 0.00003 2.98546 D58 3.10173 -0.00000 0.00000 0.00004 0.00004 3.10177 D59 0.89242 0.00000 0.00000 0.00008 0.00008 0.89250 D60 -1.14777 -0.00000 0.00000 0.00003 0.00003 -1.14774 D61 1.08450 -0.00000 0.00000 -0.00008 -0.00008 1.08442 D62 -3.06669 -0.00000 0.00000 -0.00008 -0.00008 -3.06677 D63 -0.93728 -0.00000 0.00000 -0.00005 -0.00005 -0.93733 D64 -0.96822 -0.00000 0.00000 -0.00009 -0.00009 -0.96830 D65 1.16378 -0.00000 0.00000 -0.00009 -0.00009 1.16369 D66 -2.99000 -0.00000 0.00000 -0.00006 -0.00006 -2.99006 D67 -3.09899 -0.00000 0.00000 -0.00008 -0.00008 -3.09907 D68 -0.96699 -0.00000 0.00000 -0.00009 -0.00009 -0.96708 D69 1.16242 0.00000 0.00000 -0.00006 -0.00006 1.16236 D70 -2.62658 -0.00000 0.00000 0.00016 0.00016 -2.62642 D71 0.70035 0.00000 0.00000 0.00146 0.00146 0.70181 D72 -0.57532 -0.00000 0.00000 0.00019 0.00019 -0.57513 D73 2.75161 0.00000 0.00000 0.00149 0.00149 2.75310 D74 1.58199 -0.00000 0.00000 0.00015 0.00015 1.58215 D75 -1.37426 0.00000 0.00000 0.00145 0.00145 -1.37280 D76 -1.10668 0.00000 0.00000 0.00003 0.00003 -1.10665 D77 0.99049 -0.00000 0.00000 0.00003 0.00003 0.99052 D78 3.03305 0.00000 0.00000 0.00005 0.00005 3.03310 D79 3.10306 -0.00000 0.00000 0.00004 0.00004 3.10310 D80 -1.08296 -0.00000 0.00000 0.00004 0.00004 -1.08292 D81 0.95960 -0.00000 0.00000 0.00005 0.00005 0.95966 D82 0.94808 0.00000 0.00000 0.00003 0.00003 0.94811 D83 3.04525 -0.00000 0.00000 0.00003 0.00003 3.04527 D84 -1.19538 0.00000 0.00000 0.00004 0.00004 -1.19533 D85 2.81234 0.00000 0.00000 0.00066 0.00066 2.81300 D86 -1.39475 0.00000 0.00000 0.00068 0.00068 -1.39407 D87 0.73999 0.00000 0.00000 0.00070 0.00070 0.74069 D88 -3.08117 -0.00000 0.00000 -0.00008 -0.00008 -3.08124 D89 1.08831 0.00000 0.00000 0.00001 0.00001 1.08832 D90 -0.95421 -0.00001 0.00000 -0.00011 -0.00011 -0.95432 D91 1.07922 0.00000 0.00000 -0.00003 -0.00003 1.07919 D92 -1.03449 0.00000 0.00000 0.00006 0.00006 -1.03443 D93 -3.07701 -0.00000 0.00000 -0.00006 -0.00006 -3.07707 D94 -0.95684 -0.00000 0.00000 -0.00006 -0.00006 -0.95690 D95 -3.07055 0.00000 0.00000 0.00003 0.00003 -3.07052 D96 1.17011 -0.00000 0.00000 -0.00009 -0.00009 1.17002 D97 -1.05738 0.00000 0.00000 -0.00003 -0.00003 -1.05741 D98 1.06199 -0.00000 0.00000 -0.00005 -0.00005 1.06194 D99 -3.13145 -0.00000 0.00000 -0.00005 -0.00005 -3.13150 D100 3.06600 0.00000 0.00000 0.00005 0.00005 3.06605 D101 -1.10042 0.00000 0.00000 0.00009 0.00009 -1.10033 D102 0.93597 0.00000 0.00000 0.00013 0.00013 0.93610 D103 -1.09401 -0.00000 0.00000 -0.00003 -0.00003 -1.09404 D104 1.02276 0.00000 0.00000 0.00001 0.00001 1.02276 D105 3.05915 0.00000 0.00000 0.00005 0.00005 3.05920 D106 0.97664 -0.00000 0.00000 -0.00005 -0.00005 0.97659 D107 3.09340 0.00000 0.00000 -0.00001 -0.00001 3.09339 D108 -1.15339 0.00000 0.00000 0.00003 0.00003 -1.15336 D109 0.62814 -0.00001 0.00000 -0.00145 -0.00145 0.62669 D110 -1.53218 -0.00001 0.00000 -0.00137 -0.00137 -1.53356 D111 2.74426 -0.00001 0.00000 -0.00141 -0.00141 2.74285 D112 1.13774 -0.00000 0.00000 -0.00000 -0.00000 1.13774 D113 -2.94050 0.00000 0.00000 -0.00002 -0.00002 -2.94052 D114 -0.90101 0.00000 0.00000 -0.00004 -0.00004 -0.90105 D115 -0.95341 -0.00000 0.00000 -0.00004 -0.00004 -0.95345 D116 1.25153 -0.00000 0.00000 -0.00005 -0.00005 1.25147 D117 -2.99217 -0.00000 0.00000 -0.00008 -0.00008 -2.99224 D118 -3.01181 -0.00000 0.00000 -0.00004 -0.00004 -3.01185 D119 -0.80687 0.00000 0.00000 -0.00006 -0.00006 -0.80693 D120 1.23262 0.00000 0.00000 -0.00008 -0.00008 1.23255 D121 -1.04497 0.00000 0.00000 -0.00003 -0.00003 -1.04500 D122 1.05687 0.00000 0.00000 -0.00001 -0.00001 1.05687 D123 -3.12770 -0.00000 0.00000 -0.00006 -0.00006 -3.12775 D124 -0.77465 -0.00000 0.00000 -0.00017 -0.00017 -0.77482 D125 -2.83425 0.00000 0.00000 -0.00004 -0.00004 -2.83429 D126 1.31073 -0.00001 0.00000 -0.00035 -0.00035 1.31038 D127 -2.93780 -0.00000 0.00000 -0.00014 -0.00014 -2.93794 D128 1.28579 0.00000 0.00000 -0.00001 -0.00001 1.28578 D129 -0.85242 -0.00001 0.00000 -0.00032 -0.00032 -0.85274 D130 1.28808 -0.00000 0.00000 -0.00009 -0.00009 1.28799 D131 -0.77151 0.00001 0.00000 0.00004 0.00004 -0.77147 D132 -2.90972 -0.00000 0.00000 -0.00027 -0.00027 -2.90999 D133 0.34771 -0.00000 0.00000 0.00007 0.00007 0.34777 D134 -2.86912 0.00000 0.00000 0.00232 0.00232 -2.86680 D135 2.40215 0.00000 0.00000 0.00015 0.00015 2.40230 D136 -0.81469 0.00001 0.00000 0.00240 0.00240 -0.81228 D137 -1.76883 -0.00000 0.00000 0.00013 0.00013 -1.76870 D138 1.29752 0.00000 0.00000 0.00238 0.00238 1.29990 D139 -2.50213 -0.00000 0.00000 0.00044 0.00044 -2.50169 D140 1.72499 -0.00000 0.00000 0.00055 0.00055 1.72554 D141 -0.36010 0.00001 0.00000 0.00072 0.00072 -0.35938 D142 -0.99571 -0.00000 0.00000 -0.00135 -0.00135 -0.99706 D143 -3.06246 -0.00000 0.00000 -0.00135 -0.00135 -3.06381 D144 1.11212 -0.00000 0.00000 -0.00136 -0.00136 1.11076 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003012 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.104800D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3278 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3292 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3304 -DE/DX = 0.0 ! ! R4 R(2,11) 1.5333 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4057 -DE/DX = 0.0 ! ! R6 R(2,16) 1.406 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3606 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,22) 1.4161 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0883 -DE/DX = 0.0 ! ! R11 R(3,24) 1.0905 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5351 -DE/DX = 0.0 ! ! R13 R(4,9) 1.5314 -DE/DX = 0.0 ! ! R14 R(4,11) 1.5372 -DE/DX = 0.0 ! ! R15 R(4,13) 1.4474 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5363 -DE/DX = 0.0 ! ! R17 R(5,18) 1.4089 -DE/DX = 0.0 ! ! R18 R(5,25) 1.0906 -DE/DX = 0.0 ! ! R19 R(6,7) 1.5431 -DE/DX = 0.0 ! ! R20 R(6,15) 1.4238 -DE/DX = 0.0 ! ! R21 R(6,26) 1.0893 -DE/DX = 0.0 ! ! R22 R(7,8) 1.5347 -DE/DX = 0.0 ! ! R23 R(7,19) 1.4073 -DE/DX = 0.0 ! ! R24 R(8,9) 1.5269 -DE/DX = 0.0 ! ! R25 R(8,16) 1.4252 -DE/DX = 0.0 ! ! R26 R(8,27) 1.088 -DE/DX = 0.0 ! ! R27 R(9,10) 1.5188 -DE/DX = 0.0 ! ! R28 R(9,28) 1.0908 -DE/DX = 0.0 ! ! R29 R(10,12) 1.4653 -DE/DX = 0.0 ! ! R30 R(10,20) 1.3946 -DE/DX = -0.0001 ! ! R31 R(10,29) 1.0883 -DE/DX = 0.0 ! ! R32 R(11,21) 1.4001 -DE/DX = 0.0 ! ! R33 R(11,30) 1.0917 -DE/DX = 0.0 ! ! R34 R(12,39) 1.0059 -DE/DX = 0.0 ! ! R35 R(13,38) 1.0073 -DE/DX = 0.0 ! ! R36 R(14,31) 1.003 -DE/DX = 0.0 ! ! R37 R(14,40) 1.003 -DE/DX = 0.0 ! ! R38 R(17,37) 0.9613 -DE/DX = 0.0 ! ! R39 R(18,32) 0.9572 -DE/DX = 0.0 ! ! R40 R(19,33) 0.9633 -DE/DX = 0.0 ! ! R41 R(20,34) 0.9572 -DE/DX = 0.0 ! ! R42 R(21,35) 0.9588 -DE/DX = 0.0 ! ! R43 R(22,36) 0.9569 -DE/DX = 0.0 ! ! A1 A(12,1,13) 120.5247 -DE/DX = 0.0 ! ! A2 A(12,1,14) 119.8536 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.6183 -DE/DX = 0.0 ! ! A4 A(11,2,15) 108.7528 -DE/DX = 0.0 ! ! A5 A(11,2,16) 111.1823 -DE/DX = 0.0 ! ! A6 A(11,2,17) 108.7302 -DE/DX = 0.0 ! ! A7 A(15,2,16) 110.7115 -DE/DX = 0.0 ! ! A8 A(15,2,17) 109.126 -DE/DX = 0.0 ! ! A9 A(16,2,17) 108.2941 -DE/DX = 0.0 ! ! A10 A(7,3,22) 109.9322 -DE/DX = 0.0 ! ! A11 A(7,3,23) 111.2234 -DE/DX = 0.0 ! ! A12 A(7,3,24) 108.277 -DE/DX = 0.0 ! ! A13 A(22,3,23) 111.7813 -DE/DX = 0.0 ! ! A14 A(22,3,24) 106.7587 -DE/DX = 0.0 ! ! A15 A(23,3,24) 108.6972 -DE/DX = 0.0 ! ! A16 A(5,4,9) 107.394 -DE/DX = 0.0 ! ! A17 A(5,4,11) 107.5278 -DE/DX = 0.0 ! ! A18 A(5,4,13) 109.9336 -DE/DX = 0.0 ! ! A19 A(9,4,11) 111.7455 -DE/DX = 0.0 ! ! A20 A(9,4,13) 109.1131 -DE/DX = 0.0 ! ! A21 A(11,4,13) 111.0426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.8301 -DE/DX = 0.0 ! ! A23 A(4,5,18) 107.5655 -DE/DX = 0.0 ! ! A24 A(4,5,25) 108.7483 -DE/DX = 0.0 ! ! A25 A(6,5,18) 113.0885 -DE/DX = 0.0 ! ! A26 A(6,5,25) 108.6968 -DE/DX = 0.0 ! ! A27 A(18,5,25) 110.7853 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.5149 -DE/DX = 0.0 ! ! A29 A(5,6,15) 110.8323 -DE/DX = 0.0 ! ! A30 A(5,6,26) 109.383 -DE/DX = 0.0 ! ! A31 A(7,6,15) 108.3694 -DE/DX = 0.0 ! ! A32 A(7,6,26) 111.2489 -DE/DX = 0.0 ! ! A33 A(15,6,26) 106.4191 -DE/DX = 0.0 ! ! A34 A(3,7,6) 112.1341 -DE/DX = 0.0 ! ! A35 A(3,7,8) 111.3029 -DE/DX = 0.0 ! ! A36 A(3,7,19) 108.8386 -DE/DX = 0.0 ! ! A37 A(6,7,8) 105.1605 -DE/DX = 0.0 ! ! A38 A(6,7,19) 110.8468 -DE/DX = 0.0 ! ! A39 A(8,7,19) 108.477 -DE/DX = 0.0 ! ! A40 A(7,8,9) 109.5614 -DE/DX = 0.0 ! ! A41 A(7,8,16) 108.5339 -DE/DX = 0.0 ! ! A42 A(7,8,27) 110.759 -DE/DX = 0.0 ! ! A43 A(9,8,16) 110.9469 -DE/DX = 0.0 ! ! A44 A(9,8,27) 110.4095 -DE/DX = 0.0 ! ! A45 A(16,8,27) 106.5832 -DE/DX = 0.0 ! ! A46 A(4,9,8) 108.4933 -DE/DX = 0.0 ! ! A47 A(4,9,10) 112.9479 -DE/DX = 0.0 ! ! A48 A(4,9,28) 108.1354 -DE/DX = 0.0 ! ! A49 A(8,9,10) 113.3778 -DE/DX = 0.0 ! ! A50 A(8,9,28) 107.6799 -DE/DX = 0.0 ! ! A51 A(10,9,28) 105.9343 -DE/DX = 0.0 ! ! A52 A(9,10,12) 108.4999 -DE/DX = 0.0 ! ! A53 A(9,10,20) 108.3697 -DE/DX = 0.0 ! ! A54 A(9,10,29) 111.4439 -DE/DX = 0.0 ! ! A55 A(12,10,20) 108.8146 -DE/DX = 0.0 ! ! A56 A(12,10,29) 108.5597 -DE/DX = 0.0 ! ! A57 A(20,10,29) 111.0861 -DE/DX = 0.0 ! ! A58 A(2,11,4) 106.5498 -DE/DX = 0.0 ! ! A59 A(2,11,21) 112.6732 -DE/DX = 0.0 ! ! A60 A(2,11,30) 107.5021 -DE/DX = 0.0 ! ! A61 A(4,11,21) 109.5432 -DE/DX = 0.0 ! ! A62 A(4,11,30) 109.2168 -DE/DX = 0.0 ! ! A63 A(21,11,30) 111.1962 -DE/DX = 0.0 ! ! A64 A(1,12,10) 125.7212 -DE/DX = 0.0 ! ! A65 A(1,12,39) 118.0946 -DE/DX = 0.0 ! ! A66 A(10,12,39) 116.058 -DE/DX = 0.0 ! ! A67 A(1,13,4) 122.5862 -DE/DX = 0.0 ! ! A68 A(1,13,38) 119.5687 -DE/DX = 0.0 ! ! A69 A(4,13,38) 116.9824 -DE/DX = 0.0 ! ! A70 A(1,14,31) 121.1941 -DE/DX = 0.0 ! ! A71 A(1,14,40) 120.9775 -DE/DX = 0.0 ! ! A72 A(31,14,40) 117.6253 -DE/DX = 0.0 ! ! A73 A(2,15,6) 112.6948 -DE/DX = 0.0 ! ! A74 A(2,16,8) 113.2505 -DE/DX = 0.0 ! ! A75 A(2,17,37) 109.015 -DE/DX = 0.0 ! ! A76 A(5,18,32) 109.4284 -DE/DX = 0.0 ! ! A77 A(7,19,33) 106.3964 -DE/DX = 0.0 ! ! A78 A(10,20,34) 109.8506 -DE/DX = 0.0 ! ! A79 A(11,21,35) 108.4541 -DE/DX = 0.0 ! ! A80 A(3,22,36) 109.7042 -DE/DX = 0.0 ! ! D1 D(13,1,12,10) -0.9028 -DE/DX = 0.0 ! ! D2 D(13,1,12,39) -176.6442 -DE/DX = 0.0 ! ! D3 D(14,1,12,10) 179.768 -DE/DX = 0.0 ! ! D4 D(14,1,12,39) 4.0266 -DE/DX = 0.0 ! ! D5 D(12,1,13,4) 8.1545 -DE/DX = 0.0 ! ! D6 D(12,1,13,38) 177.1944 -DE/DX = 0.0 ! ! D7 D(14,1,13,4) -172.5148 -DE/DX = 0.0 ! ! D8 D(14,1,13,38) -3.4749 -DE/DX = 0.0 ! ! D9 D(12,1,14,31) 4.9077 -DE/DX = 0.0 ! ! D10 D(12,1,14,40) 179.6066 -DE/DX = 0.0 ! ! D11 D(13,1,14,31) -174.4275 -DE/DX = 0.0 ! ! D12 D(13,1,14,40) 0.2713 -DE/DX = 0.0 ! ! D13 D(15,2,11,4) -63.8837 -DE/DX = 0.0 ! ! D14 D(15,2,11,21) 175.9612 -DE/DX = 0.0 ! ! D15 D(15,2,11,30) 53.1003 -DE/DX = 0.0 ! ! D16 D(16,2,11,4) 58.2651 -DE/DX = 0.0 ! ! D17 D(16,2,11,21) -61.89 -DE/DX = 0.0 ! ! D18 D(16,2,11,30) 175.2491 -DE/DX = 0.0 ! ! D19 D(17,2,11,4) 177.3995 -DE/DX = 0.0 ! ! D20 D(17,2,11,21) 57.2444 -DE/DX = 0.0 ! ! D21 D(17,2,11,30) -65.6165 -DE/DX = 0.0 ! ! D22 D(11,2,15,6) 63.8995 -DE/DX = 0.0 ! ! D23 D(16,2,15,6) -58.5344 -DE/DX = 0.0 ! ! D24 D(17,2,15,6) -177.6327 -DE/DX = 0.0 ! ! D25 D(11,2,16,8) -62.9484 -DE/DX = 0.0 ! ! D26 D(15,2,16,8) 58.0572 -DE/DX = 0.0 ! ! D27 D(17,2,16,8) 177.6566 -DE/DX = 0.0 ! ! D28 D(11,2,17,37) -171.4901 -DE/DX = 0.0 ! ! D29 D(15,2,17,37) 70.028 -DE/DX = 0.0 ! ! D30 D(16,2,17,37) -50.5628 -DE/DX = 0.0 ! ! D31 D(22,3,7,6) 75.345 -DE/DX = 0.0 ! ! D32 D(22,3,7,8) -167.1617 -DE/DX = 0.0 ! ! D33 D(22,3,7,19) -47.6594 -DE/DX = 0.0 ! ! D34 D(23,3,7,6) -49.0055 -DE/DX = 0.0 ! ! D35 D(23,3,7,8) 68.4878 -DE/DX = 0.0 ! ! D36 D(23,3,7,19) -172.0098 -DE/DX = 0.0 ! ! D37 D(24,3,7,6) -168.3738 -DE/DX = 0.0 ! ! D38 D(24,3,7,8) -50.8805 -DE/DX = 0.0 ! ! D39 D(24,3,7,19) 68.6219 -DE/DX = 0.0 ! ! D40 D(7,3,22,36) -91.4615 -DE/DX = 0.0 ! ! D41 D(23,3,22,36) 32.5654 -DE/DX = 0.0 ! ! D42 D(24,3,22,36) 151.3067 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) 61.7864 -DE/DX = 0.0 ! ! D44 D(9,4,5,18) -175.944 -DE/DX = 0.0 ! ! D45 D(9,4,5,25) -55.9093 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) -58.6167 -DE/DX = 0.0 ! ! D47 D(11,4,5,18) 63.6528 -DE/DX = 0.0 ! ! D48 D(11,4,5,25) -176.3124 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -179.6195 -DE/DX = 0.0 ! ! D50 D(13,4,5,18) -57.35 -DE/DX = 0.0 ! ! D51 D(13,4,5,25) 62.6848 -DE/DX = 0.0 ! ! D52 D(5,4,9,8) -63.1598 -DE/DX = 0.0 ! ! D53 D(5,4,9,10) 170.2584 -DE/DX = 0.0 ! ! D54 D(5,4,9,28) 53.3611 -DE/DX = 0.0 ! ! D55 D(11,4,9,8) 54.5331 -DE/DX = 0.0 ! ! D56 D(11,4,9,10) -72.0487 -DE/DX = 0.0 ! ! D57 D(11,4,9,28) 171.054 -DE/DX = 0.0 ! ! D58 D(13,4,9,8) 177.7183 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 51.1365 -DE/DX = 0.0 ! ! D60 D(13,4,9,28) -65.7608 -DE/DX = 0.0 ! ! D61 D(5,4,11,2) 62.1329 -DE/DX = 0.0 ! ! D62 D(5,4,11,21) -175.7131 -DE/DX = 0.0 ! ! D63 D(5,4,11,30) -53.7053 -DE/DX = 0.0 ! ! D64 D(9,4,11,2) -55.4796 -DE/DX = 0.0 ! ! D65 D(9,4,11,21) 66.6744 -DE/DX = 0.0 ! ! D66 D(9,4,11,30) -171.3178 -DE/DX = 0.0 ! ! D67 D(13,4,11,2) -177.5635 -DE/DX = 0.0 ! ! D68 D(13,4,11,21) -55.4094 -DE/DX = 0.0 ! ! D69 D(13,4,11,30) 66.5983 -DE/DX = 0.0 ! ! D70 D(5,4,13,1) -150.483 -DE/DX = 0.0 ! ! D71 D(5,4,13,38) 40.2109 -DE/DX = 0.0 ! ! D72 D(9,4,13,1) -32.9527 -DE/DX = 0.0 ! ! D73 D(9,4,13,38) 157.7412 -DE/DX = 0.0 ! ! D74 D(11,4,13,1) 90.6503 -DE/DX = 0.0 ! ! D75 D(11,4,13,38) -78.6558 -DE/DX = 0.0 ! ! D76 D(4,5,6,7) -63.4063 -DE/DX = 0.0 ! ! D77 D(4,5,6,15) 56.7524 -DE/DX = 0.0 ! ! D78 D(4,5,6,26) 173.7836 -DE/DX = 0.0 ! ! D79 D(18,5,6,7) 177.7943 -DE/DX = 0.0 ! ! D80 D(18,5,6,15) -62.0469 -DE/DX = 0.0 ! ! D81 D(18,5,6,26) 54.9842 -DE/DX = 0.0 ! ! D82 D(25,5,6,7) 54.3225 -DE/DX = 0.0 ! ! D83 D(25,5,6,15) 174.4813 -DE/DX = 0.0 ! ! D84 D(25,5,6,26) -68.4875 -DE/DX = 0.0 ! ! D85 D(4,5,18,32) 161.1731 -DE/DX = 0.0 ! ! D86 D(6,5,18,32) -79.8744 -DE/DX = 0.0 ! ! D87 D(25,5,18,32) 42.4384 -DE/DX = 0.0 ! ! D88 D(5,6,7,3) -176.5422 -DE/DX = 0.0 ! ! D89 D(5,6,7,8) 62.3563 -DE/DX = 0.0 ! ! D90 D(5,6,7,19) -54.6784 -DE/DX = 0.0 ! ! D91 D(15,6,7,3) 61.8329 -DE/DX = 0.0 ! ! D92 D(15,6,7,8) -59.2685 -DE/DX = 0.0 ! ! D93 D(15,6,7,19) -176.3033 -DE/DX = 0.0 ! ! D94 D(26,6,7,3) -54.8266 -DE/DX = 0.0 ! ! D95 D(26,6,7,8) -175.928 -DE/DX = 0.0 ! ! D96 D(26,6,7,19) 67.0372 -DE/DX = 0.0 ! ! D97 D(5,6,15,2) -60.585 -DE/DX = 0.0 ! ! D98 D(7,6,15,2) 60.8446 -DE/DX = 0.0 ! ! D99 D(26,6,15,2) -179.4219 -DE/DX = 0.0 ! ! D100 D(3,7,8,9) 175.6718 -DE/DX = 0.0 ! ! D101 D(3,7,8,16) -63.0444 -DE/DX = 0.0 ! ! D102 D(3,7,8,27) 53.6348 -DE/DX = 0.0 ! ! D103 D(6,7,8,9) -62.6838 -DE/DX = 0.0 ! ! D104 D(6,7,8,16) 58.6 -DE/DX = 0.0 ! ! D105 D(6,7,8,27) 175.2792 -DE/DX = 0.0 ! ! D106 D(19,7,8,9) 55.9545 -DE/DX = 0.0 ! ! D107 D(19,7,8,16) 177.2383 -DE/DX = 0.0 ! ! D108 D(19,7,8,27) -66.0825 -DE/DX = 0.0 ! ! D109 D(3,7,19,33) 35.9069 -DE/DX = 0.0 ! ! D110 D(6,7,19,33) -87.8664 -DE/DX = 0.0 ! ! D111 D(8,7,19,33) 157.154 -DE/DX = 0.0 ! ! D112 D(7,8,9,4) 65.1878 -DE/DX = 0.0 ! ! D113 D(7,8,9,10) -168.4794 -DE/DX = 0.0 ! ! D114 D(7,8,9,28) -51.6262 -DE/DX = 0.0 ! ! D115 D(16,8,9,4) -54.6288 -DE/DX = 0.0 ! ! D116 D(16,8,9,10) 71.704 -DE/DX = 0.0 ! ! D117 D(16,8,9,28) -171.4429 -DE/DX = 0.0 ! ! D118 D(27,8,9,4) -172.5663 -DE/DX = 0.0 ! ! D119 D(27,8,9,10) -46.2335 -DE/DX = 0.0 ! ! D120 D(27,8,9,28) 70.6197 -DE/DX = 0.0 ! ! D121 D(7,8,16,2) -59.874 -DE/DX = 0.0 ! ! D122 D(9,8,16,2) 60.554 -DE/DX = 0.0 ! ! D123 D(27,8,16,2) -179.2071 -DE/DX = 0.0 ! ! D124 D(4,9,10,12) -44.3941 -DE/DX = 0.0 ! ! D125 D(4,9,10,20) -162.3927 -DE/DX = 0.0 ! ! D126 D(4,9,10,29) 75.0793 -DE/DX = 0.0 ! ! D127 D(8,9,10,12) -168.3316 -DE/DX = 0.0 ! ! D128 D(8,9,10,20) 73.6699 -DE/DX = 0.0 ! ! D129 D(8,9,10,29) -48.8581 -DE/DX = 0.0 ! ! D130 D(28,9,10,12) 73.7964 -DE/DX = 0.0 ! ! D131 D(28,9,10,20) -44.2021 -DE/DX = 0.0 ! ! D132 D(28,9,10,29) -166.7301 -DE/DX = 0.0 ! ! D133 D(9,10,12,1) 19.926 -DE/DX = 0.0 ! ! D134 D(9,10,12,39) -164.2558 -DE/DX = 0.0 ! ! D135 D(20,10,12,1) 137.6414 -DE/DX = 0.0 ! ! D136 D(20,10,12,39) -46.5403 -DE/DX = 0.0 ! ! D137 D(29,10,12,1) -101.3393 -DE/DX = 0.0 ! ! D138 D(29,10,12,39) 74.4789 -DE/DX = 0.0 ! ! D139 D(9,10,20,34) -143.3362 -DE/DX = 0.0 ! ! D140 D(12,10,20,34) 98.8659 -DE/DX = 0.0 ! ! D141 D(29,10,20,34) -20.5908 -DE/DX = 0.0 ! ! D142 D(2,11,21,35) -57.1274 -DE/DX = 0.0 ! ! D143 D(4,11,21,35) -175.5432 -DE/DX = 0.0 ! ! D144 D(30,11,21,35) 63.6421 -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 0.402280D+01 0.102249D+02 0.341067D+02 x 0.386765D+01 0.983057D+01 0.327913D+02 y -0.145422D+00 -0.369625D+00 -0.123294D+01 z 0.109684D+01 0.278789D+01 0.929939D+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 0.201892D+03 0.299173D+02 0.332875D+02 aniso 0.338489D+02 0.501588D+01 0.558092D+01 xx 0.221555D+03 0.328311D+02 0.365295D+02 yx 0.714417D+00 0.105866D+00 0.117792D+00 yy 0.193143D+03 0.286209D+02 0.318450D+02 zx 0.314472D+01 0.466000D+00 0.518495D+00 zy -0.896498D+01 -0.132847D+01 -0.147812D+01 zz 0.190978D+03 0.283001D+02 0.314881D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.35711223 0.44577494 6.04018879 6 1.72224056 -2.56015684 -1.93862637 6 -1.10771834 1.62216506 -6.19148077 6 -0.57211751 -0.81837365 1.71256781 6 -3.05480321 -1.30018248 0.29144401 6 -2.47948575 -1.22616131 -2.55312685 6 -1.54953932 1.42348872 -3.33906915 6 0.91158066 1.83301467 -1.86047601 6 0.35137574 1.82185961 0.96995505 6 2.55467290 2.72799619 2.57066255 6 1.30921121 -2.88158535 0.91123938 7 2.01262068 2.14503233 5.22256978 7 -1.01386973 -0.88652489 4.41103833 7 0.04736599 0.08791920 8.50948210 8 -0.57532337 -3.01688553 -3.19132292 8 2.63650763 -0.13147897 -2.50835241 8 3.46444040 -4.28211761 -2.71977488 8 -4.00261754 -3.65181261 1.10423738 8 -3.29290655 3.29399208 -2.60787364 8 2.75852914 5.34173843 2.29900749 8 3.54628400 -2.62769935 2.30105795 8 -3.45322420 1.79424469 -7.46813698 1 0.02282922 0.04882949 -6.88122768 1 -0.09607602 3.37763303 -6.56788769 1 -4.37828537 0.21542459 0.73740660 1 -4.16390710 -1.76813315 -3.60509575 1 1.80475156 3.60224126 -2.40777355 1 -1.18189188 3.15697423 1.30997813 1 4.30600681 1.79023877 2.03880747 1 0.45242063 -4.73449853 1.20892891 1 0.93871519 1.17748760 9.77876240 1 -5.76361314 -3.76104292 0.70555023 1 -4.49002909 3.44172019 -3.97114034 1 4.50166452 5.82483238 2.29638011 1 4.74437723 -3.83971389 1.68570540 1 -4.02217210 0.13944689 -7.92381170 1 3.91694245 -3.92654644 -4.44283579 1 -2.20536795 -2.22280275 5.05777027 1 3.08484663 3.04187370 6.51081405 1 -1.20226748 -1.17882036 9.16248586 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.402280D+01 0.102249D+02 0.341067D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.402280D+01 0.102249D+02 0.341067D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.201892D+03 0.299173D+02 0.332875D+02 aniso 0.338489D+02 0.501588D+01 0.558092D+01 xx 0.192097D+03 0.284658D+02 0.316725D+02 yx 0.903351D+01 0.133863D+01 0.148943D+01 yy 0.192559D+03 0.285344D+02 0.317487D+02 zx 0.500467D+01 0.741615D+00 0.825158D+00 zy -0.887321D+00 -0.131487D+00 -0.146300D+00 zz 0.221021D+03 0.327519D+02 0.364414D+02 ---------------------------------------------------------------------- 1\1\GINC-CX1-136-11-2\Freq\RwB97XD\def2TZVPP\C11H18N3O8(1+)\RZEPA\14-N ov-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def 2TZVPP Freq\\TETXHB\\1,1\C,3.1312164479,0.1252669098,0.6983384615\C,-0 .7738826922,-1.29141184,-1.2049067794\C,-3.287012078,0.9599629722,-0.2 987243803\C,0.7766152325,-0.4736484297,0.5225149724\C,-0.312929028,-0. 7370418787,1.5713649377\C,-1.6757647438,-0.6351825056,0.8696537426\C,- 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