Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/rds/general/user/rzepa/home/run/10060730/Gau-26395.inp" -scrdir="/rds/general/user/rzepa/home/run/10060730/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 26396. 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 16-Nov-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.731003.pbs/rwf ---------------------------------------------------------- # opt freq wb97xd scrf=(cpcm,solvent=chloroform) 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=7,74=-58/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 = 0 Multiplicity = 1 C 3.05174 0.14036 0.68005 C -0.80792 -1.35374 -1.07427 C -3.29787 0.94372 -0.30469 C 0.80064 -0.41655 0.5534 C -0.29083 -0.59028 1.62983 C -1.66336 -0.54444 0.96451 C -1.90462 0.83891 0.32073 C -0.80634 0.98699 -0.74311 C 0.56587 0.96318 -0.07837 C 1.70353 1.3729 -0.9933 C 0.588 -1.53932 -0.47694 N 2.94713 1.0767 -0.31443 N 2.08994 -0.54264 1.18509 N 4.33938 -0.05467 1.13002 O -1.76971 -1.52819 -0.0643 O -0.94589 -0.0884 -1.67346 O -1.01125 -2.29866 -2.04044 O -0.14203 -1.7992 2.33393 O -1.76067 1.8758 1.26386 O 1.59554 2.7591 -1.2284 O 1.58639 -1.5012 -1.46525 O -4.28289 1.08167 0.70655 H -3.50512 0.0931 -0.95101 H -3.33808 1.85549 -0.90149 H -0.21812 0.25653 2.31708 H -2.43446 -0.78481 1.6961 H -0.94596 1.90367 -1.31358 H 0.55261 1.6995 0.72733 H 1.65496 0.83597 -1.94108 H 0.59602 -2.49849 0.04491 H 3.78809 1.27022 -0.83009 H 4.38292 -0.61531 1.96416 H 4.92252 0.76483 1.16962 H 0.60141 -1.72874 2.9372 H -2.61792 1.97176 1.69113 H 1.96152 2.9613 -2.08859 H 1.35497 -2.14228 -2.13911 H -4.55375 0.21411 1.00613 H -1.82342 -2.08744 -2.50824 H -1.77612 -2.16817 3.35118 C -2.66825 -2.3696 3.90655 Cl -3.9508 -1.29156 3.3676 Cl -3.15739 -4.03995 3.64526 Cl -2.36397 -2.10864 5.62029 Add virtual bond connecting atoms H40 and O18 Dist= 3.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3699 estimate D2E/DX2 ! ! R2 R(1,13) 1.2832 estimate D2E/DX2 ! ! R3 R(1,14) 1.3779 estimate D2E/DX2 ! ! R4 R(2,11) 1.5296 estimate D2E/DX2 ! ! R5 R(2,15) 1.4055 estimate D2E/DX2 ! ! R6 R(2,16) 1.4068 estimate D2E/DX2 ! ! R7 R(2,17) 1.3666 estimate D2E/DX2 ! ! R8 R(3,7) 1.5308 estimate D2E/DX2 ! ! R9 R(3,22) 1.4184 estimate D2E/DX2 ! ! R10 R(3,23) 1.0882 estimate D2E/DX2 ! ! R11 R(3,24) 1.0905 estimate D2E/DX2 ! ! R12 R(4,5) 1.5428 estimate D2E/DX2 ! ! R13 R(4,9) 1.5356 estimate D2E/DX2 ! ! R14 R(4,11) 1.5386 estimate D2E/DX2 ! ! R15 R(4,13) 1.4413 estimate D2E/DX2 ! ! R16 R(5,6) 1.526 estimate D2E/DX2 ! ! R17 R(5,18) 1.4069 estimate D2E/DX2 ! ! R18 R(5,25) 1.093 estimate D2E/DX2 ! ! R19 R(6,7) 1.5448 estimate D2E/DX2 ! ! R20 R(6,15) 1.4274 estimate D2E/DX2 ! ! R21 R(6,26) 1.0898 estimate D2E/DX2 ! ! R22 R(7,8) 1.5362 estimate D2E/DX2 ! ! R23 R(7,19) 1.409 estimate D2E/DX2 ! ! R24 R(8,9) 1.5249 estimate D2E/DX2 ! ! R25 R(8,16) 1.4288 estimate D2E/DX2 ! ! R26 R(8,27) 1.0887 estimate D2E/DX2 ! ! R27 R(9,10) 1.5163 estimate D2E/DX2 ! ! R28 R(9,28) 1.0916 estimate D2E/DX2 ! ! R29 R(10,12) 1.4475 estimate D2E/DX2 ! ! R30 R(10,20) 1.4101 estimate D2E/DX2 ! ! R31 R(10,29) 1.0904 estimate D2E/DX2 ! ! R32 R(11,21) 1.4053 estimate D2E/DX2 ! ! R33 R(11,30) 1.092 estimate D2E/DX2 ! ! R34 R(12,31) 1.0053 estimate D2E/DX2 ! ! R35 R(14,32) 1.006 estimate D2E/DX2 ! ! R36 R(14,33) 1.0066 estimate D2E/DX2 ! ! R37 R(17,39) 0.9608 estimate D2E/DX2 ! ! R38 R(18,34) 0.96 estimate D2E/DX2 ! ! R39 R(18,40) 1.9599 estimate D2E/DX2 ! ! R40 R(19,35) 0.9626 estimate D2E/DX2 ! ! R41 R(20,36) 0.9564 estimate D2E/DX2 ! ! R42 R(21,37) 0.9585 estimate D2E/DX2 ! ! R43 R(22,38) 0.957 estimate D2E/DX2 ! ! R44 R(40,41) 1.07 estimate D2E/DX2 ! ! R45 R(41,42) 1.76 estimate D2E/DX2 ! ! R46 R(41,43) 1.76 estimate D2E/DX2 ! ! R47 R(41,44) 1.76 estimate D2E/DX2 ! ! A1 A(12,1,13) 126.3192 estimate D2E/DX2 ! ! A2 A(12,1,14) 113.9022 estimate D2E/DX2 ! ! A3 A(13,1,14) 119.7738 estimate D2E/DX2 ! ! A4 A(11,2,15) 109.1963 estimate D2E/DX2 ! ! A5 A(11,2,16) 111.4038 estimate D2E/DX2 ! ! A6 A(11,2,17) 109.1453 estimate D2E/DX2 ! ! A7 A(15,2,16) 110.5225 estimate D2E/DX2 ! ! A8 A(15,2,17) 108.6856 estimate D2E/DX2 ! ! A9 A(16,2,17) 107.8295 estimate D2E/DX2 ! ! A10 A(7,3,22) 110.331 estimate D2E/DX2 ! ! A11 A(7,3,23) 111.2517 estimate D2E/DX2 ! ! A12 A(7,3,24) 108.3253 estimate D2E/DX2 ! ! A13 A(22,3,23) 111.5427 estimate D2E/DX2 ! ! A14 A(22,3,24) 106.4548 estimate D2E/DX2 ! ! A15 A(23,3,24) 108.7536 estimate D2E/DX2 ! ! A16 A(5,4,9) 106.2646 estimate D2E/DX2 ! ! A17 A(5,4,11) 106.695 estimate D2E/DX2 ! ! A18 A(5,4,13) 108.4949 estimate D2E/DX2 ! ! A19 A(9,4,11) 111.0405 estimate D2E/DX2 ! ! A20 A(9,4,13) 113.3097 estimate D2E/DX2 ! ! A21 A(11,4,13) 110.6888 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.1924 estimate D2E/DX2 ! ! A23 A(4,5,18) 111.7839 estimate D2E/DX2 ! ! A24 A(4,5,25) 107.7218 estimate D2E/DX2 ! ! A25 A(6,5,18) 109.8249 estimate D2E/DX2 ! ! A26 A(6,5,25) 108.1015 estimate D2E/DX2 ! ! A27 A(18,5,25) 110.1217 estimate D2E/DX2 ! ! A28 A(5,6,7) 110.4308 estimate D2E/DX2 ! ! A29 A(5,6,15) 111.1341 estimate D2E/DX2 ! ! A30 A(5,6,26) 109.7008 estimate D2E/DX2 ! ! A31 A(7,6,15) 107.7676 estimate D2E/DX2 ! ! A32 A(7,6,26) 111.5181 estimate D2E/DX2 ! ! A33 A(15,6,26) 106.2077 estimate D2E/DX2 ! ! A34 A(3,7,6) 111.9457 estimate D2E/DX2 ! ! A35 A(3,7,8) 111.1722 estimate D2E/DX2 ! ! A36 A(3,7,19) 108.4251 estimate D2E/DX2 ! ! A37 A(6,7,8) 105.2645 estimate D2E/DX2 ! ! A38 A(6,7,19) 111.3513 estimate D2E/DX2 ! ! A39 A(8,7,19) 108.6361 estimate D2E/DX2 ! ! A40 A(7,8,9) 109.8742 estimate D2E/DX2 ! ! A41 A(7,8,16) 107.9711 estimate D2E/DX2 ! ! A42 A(7,8,27) 110.6314 estimate D2E/DX2 ! ! A43 A(9,8,16) 111.0989 estimate D2E/DX2 ! ! A44 A(9,8,27) 110.9146 estimate D2E/DX2 ! ! A45 A(16,8,27) 106.2608 estimate D2E/DX2 ! ! A46 A(4,9,8) 109.3267 estimate D2E/DX2 ! ! A47 A(4,9,10) 112.1062 estimate D2E/DX2 ! ! A48 A(4,9,28) 107.7151 estimate D2E/DX2 ! ! A49 A(8,9,10) 114.0727 estimate D2E/DX2 ! ! A50 A(8,9,28) 107.475 estimate D2E/DX2 ! ! A51 A(10,9,28) 105.7966 estimate D2E/DX2 ! ! A52 A(9,10,12) 107.8378 estimate D2E/DX2 ! ! A53 A(9,10,20) 107.9843 estimate D2E/DX2 ! ! A54 A(9,10,29) 110.9772 estimate D2E/DX2 ! ! A55 A(12,10,20) 110.1911 estimate D2E/DX2 ! ! A56 A(12,10,29) 110.1923 estimate D2E/DX2 ! ! A57 A(20,10,29) 109.6172 estimate D2E/DX2 ! ! A58 A(2,11,4) 107.4029 estimate D2E/DX2 ! ! A59 A(2,11,21) 111.7406 estimate D2E/DX2 ! ! A60 A(2,11,30) 107.4506 estimate D2E/DX2 ! ! A61 A(4,11,21) 110.6679 estimate D2E/DX2 ! ! A62 A(4,11,30) 108.659 estimate D2E/DX2 ! ! A63 A(21,11,30) 110.7744 estimate D2E/DX2 ! ! A64 A(1,12,10) 123.0893 estimate D2E/DX2 ! ! A65 A(1,12,31) 116.1089 estimate D2E/DX2 ! ! A66 A(10,12,31) 116.0248 estimate D2E/DX2 ! ! A67 A(1,13,4) 116.836 estimate D2E/DX2 ! ! A68 A(1,14,32) 112.9613 estimate D2E/DX2 ! ! A69 A(1,14,33) 116.04 estimate D2E/DX2 ! ! A70 A(32,14,33) 113.331 estimate D2E/DX2 ! ! A71 A(2,15,6) 112.4195 estimate D2E/DX2 ! ! A72 A(2,16,8) 112.9575 estimate D2E/DX2 ! ! A73 A(2,17,39) 108.5413 estimate D2E/DX2 ! ! A74 A(5,18,34) 109.4712 estimate D2E/DX2 ! ! A75 A(5,18,40) 109.4712 estimate D2E/DX2 ! ! A76 A(34,18,40) 109.4712 estimate D2E/DX2 ! ! A77 A(7,19,35) 106.2287 estimate D2E/DX2 ! ! A78 A(10,20,36) 109.1758 estimate D2E/DX2 ! ! A79 A(11,21,37) 107.744 estimate D2E/DX2 ! ! A80 A(3,22,38) 109.3646 estimate D2E/DX2 ! ! A81 A(40,41,42) 109.4712 estimate D2E/DX2 ! ! A82 A(40,41,43) 109.4712 estimate D2E/DX2 ! ! A83 A(40,41,44) 109.4712 estimate D2E/DX2 ! ! A84 A(42,41,43) 109.4712 estimate D2E/DX2 ! ! A85 A(42,41,44) 109.4712 estimate D2E/DX2 ! ! A86 A(43,41,44) 109.4712 estimate D2E/DX2 ! ! A87 L(18,40,41,3,-1) 180.0 estimate D2E/DX2 ! ! A88 L(18,40,41,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(13,1,12,10) -3.4815 estimate D2E/DX2 ! ! D2 D(13,1,12,31) -157.9775 estimate D2E/DX2 ! ! D3 D(14,1,12,10) 175.7107 estimate D2E/DX2 ! ! D4 D(14,1,12,31) 21.2146 estimate D2E/DX2 ! ! D5 D(12,1,13,4) 6.96 estimate D2E/DX2 ! ! D6 D(14,1,13,4) -172.1891 estimate D2E/DX2 ! ! D7 D(12,1,14,32) 169.6477 estimate D2E/DX2 ! ! D8 D(12,1,14,33) 36.355 estimate D2E/DX2 ! ! D9 D(13,1,14,32) -11.1022 estimate D2E/DX2 ! ! D10 D(13,1,14,33) -144.3949 estimate D2E/DX2 ! ! D11 D(15,2,11,4) -64.0468 estimate D2E/DX2 ! ! D12 D(15,2,11,21) 174.4064 estimate D2E/DX2 ! ! D13 D(15,2,11,30) 52.6961 estimate D2E/DX2 ! ! D14 D(16,2,11,4) 58.3096 estimate D2E/DX2 ! ! D15 D(16,2,11,21) -63.2371 estimate D2E/DX2 ! ! D16 D(16,2,11,30) 175.0525 estimate D2E/DX2 ! ! D17 D(17,2,11,4) 177.2697 estimate D2E/DX2 ! ! D18 D(17,2,11,21) 55.723 estimate D2E/DX2 ! ! D19 D(17,2,11,30) -65.9874 estimate D2E/DX2 ! ! D20 D(11,2,15,6) 63.3757 estimate D2E/DX2 ! ! D21 D(16,2,15,6) -59.5084 estimate D2E/DX2 ! ! D22 D(17,2,15,6) -177.6547 estimate D2E/DX2 ! ! D23 D(11,2,16,8) -62.6066 estimate D2E/DX2 ! ! D24 D(15,2,16,8) 58.9824 estimate D2E/DX2 ! ! D25 D(17,2,16,8) 177.6509 estimate D2E/DX2 ! ! D26 D(11,2,17,39) -170.7264 estimate D2E/DX2 ! ! D27 D(15,2,17,39) 70.272 estimate D2E/DX2 ! ! D28 D(16,2,17,39) -49.5647 estimate D2E/DX2 ! ! D29 D(22,3,7,6) 74.5691 estimate D2E/DX2 ! ! D30 D(22,3,7,8) -168.0148 estimate D2E/DX2 ! ! D31 D(22,3,7,19) -48.6588 estimate D2E/DX2 ! ! D32 D(23,3,7,6) -49.7822 estimate D2E/DX2 ! ! D33 D(23,3,7,8) 67.6339 estimate D2E/DX2 ! ! D34 D(23,3,7,19) -173.01 estimate D2E/DX2 ! ! D35 D(24,3,7,6) -169.2672 estimate D2E/DX2 ! ! D36 D(24,3,7,8) -51.8511 estimate D2E/DX2 ! ! D37 D(24,3,7,19) 67.5049 estimate D2E/DX2 ! ! D38 D(7,3,22,38) -86.9175 estimate D2E/DX2 ! ! D39 D(23,3,22,38) 37.2664 estimate D2E/DX2 ! ! D40 D(24,3,22,38) 155.7562 estimate D2E/DX2 ! ! D41 D(9,4,5,6) 61.2582 estimate D2E/DX2 ! ! D42 D(9,4,5,18) -177.0174 estimate D2E/DX2 ! ! D43 D(9,4,5,25) -55.9105 estimate D2E/DX2 ! ! D44 D(11,4,5,6) -57.2939 estimate D2E/DX2 ! ! D45 D(11,4,5,18) 64.4305 estimate D2E/DX2 ! ! D46 D(11,4,5,25) -174.4625 estimate D2E/DX2 ! ! D47 D(13,4,5,6) -176.5852 estimate D2E/DX2 ! ! D48 D(13,4,5,18) -54.8608 estimate D2E/DX2 ! ! D49 D(13,4,5,25) 66.2462 estimate D2E/DX2 ! ! D50 D(5,4,9,8) -62.1346 estimate D2E/DX2 ! ! D51 D(5,4,9,10) 170.3476 estimate D2E/DX2 ! ! D52 D(5,4,9,28) 54.3587 estimate D2E/DX2 ! ! D53 D(11,4,9,8) 53.5147 estimate D2E/DX2 ! ! D54 D(11,4,9,10) -74.0031 estimate D2E/DX2 ! ! D55 D(11,4,9,28) 170.008 estimate D2E/DX2 ! ! D56 D(13,4,9,8) 178.8188 estimate D2E/DX2 ! ! D57 D(13,4,9,10) 51.3011 estimate D2E/DX2 ! ! D58 D(13,4,9,28) -64.6878 estimate D2E/DX2 ! ! D59 D(5,4,11,2) 60.8351 estimate D2E/DX2 ! ! D60 D(5,4,11,21) -176.9491 estimate D2E/DX2 ! ! D61 D(5,4,11,30) -55.1123 estimate D2E/DX2 ! ! D62 D(9,4,11,2) -54.5474 estimate D2E/DX2 ! ! D63 D(9,4,11,21) 67.6684 estimate D2E/DX2 ! ! D64 D(9,4,11,30) -170.4948 estimate D2E/DX2 ! ! D65 D(13,4,11,2) 178.6926 estimate D2E/DX2 ! ! D66 D(13,4,11,21) -59.0916 estimate D2E/DX2 ! ! D67 D(13,4,11,30) 62.7452 estimate D2E/DX2 ! ! D68 D(5,4,13,1) -148.5112 estimate D2E/DX2 ! ! D69 D(9,4,13,1) -30.7557 estimate D2E/DX2 ! ! D70 D(11,4,13,1) 94.7371 estimate D2E/DX2 ! ! D71 D(4,5,6,7) -63.4283 estimate D2E/DX2 ! ! D72 D(4,5,6,15) 56.1175 estimate D2E/DX2 ! ! D73 D(4,5,6,26) 173.2639 estimate D2E/DX2 ! ! D74 D(18,5,6,7) 173.6704 estimate D2E/DX2 ! ! D75 D(18,5,6,15) -66.7839 estimate D2E/DX2 ! ! D76 D(18,5,6,26) 50.3625 estimate D2E/DX2 ! ! D77 D(25,5,6,7) 53.5 estimate D2E/DX2 ! ! D78 D(25,5,6,15) 173.0458 estimate D2E/DX2 ! ! D79 D(25,5,6,26) -69.8079 estimate D2E/DX2 ! ! D80 D(4,5,18,34) 73.9949 estimate D2E/DX2 ! ! D81 D(4,5,18,40) -166.0051 estimate D2E/DX2 ! ! D82 D(6,5,18,34) -164.6458 estimate D2E/DX2 ! ! D83 D(6,5,18,40) -44.6458 estimate D2E/DX2 ! ! D84 D(25,5,18,34) -45.7101 estimate D2E/DX2 ! ! D85 D(25,5,18,40) 74.2899 estimate D2E/DX2 ! ! D86 D(5,6,7,3) -177.5069 estimate D2E/DX2 ! ! D87 D(5,6,7,8) 61.59 estimate D2E/DX2 ! ! D88 D(5,6,7,19) -55.9478 estimate D2E/DX2 ! ! D89 D(15,6,7,3) 60.9329 estimate D2E/DX2 ! ! D90 D(15,6,7,8) -59.9701 estimate D2E/DX2 ! ! D91 D(15,6,7,19) -177.508 estimate D2E/DX2 ! ! D92 D(26,6,7,3) -55.2605 estimate D2E/DX2 ! ! D93 D(26,6,7,8) -176.1636 estimate D2E/DX2 ! ! D94 D(26,6,7,19) 66.2986 estimate D2E/DX2 ! ! D95 D(5,6,15,2) -59.6273 estimate D2E/DX2 ! ! D96 D(7,6,15,2) 61.4946 estimate D2E/DX2 ! ! D97 D(26,6,15,2) -178.8848 estimate D2E/DX2 ! ! D98 D(3,7,8,9) 176.5737 estimate D2E/DX2 ! ! D99 D(3,7,8,16) -62.1168 estimate D2E/DX2 ! ! D100 D(3,7,8,27) 53.7746 estimate D2E/DX2 ! ! D101 D(6,7,8,9) -62.0178 estimate D2E/DX2 ! ! D102 D(6,7,8,16) 59.2918 estimate D2E/DX2 ! ! D103 D(6,7,8,27) 175.1832 estimate D2E/DX2 ! ! D104 D(19,7,8,9) 57.3436 estimate D2E/DX2 ! ! D105 D(19,7,8,16) 178.6532 estimate D2E/DX2 ! ! D106 D(19,7,8,27) -65.4554 estimate D2E/DX2 ! ! D107 D(3,7,19,35) 37.3288 estimate D2E/DX2 ! ! D108 D(6,7,19,35) -86.2567 estimate D2E/DX2 ! ! D109 D(8,7,19,35) 158.2662 estimate D2E/DX2 ! ! D110 D(7,8,9,4) 65.0223 estimate D2E/DX2 ! ! D111 D(7,8,9,10) -168.5742 estimate D2E/DX2 ! ! D112 D(7,8,9,28) -51.6233 estimate D2E/DX2 ! ! D113 D(16,8,9,4) -54.3925 estimate D2E/DX2 ! ! D114 D(16,8,9,10) 72.011 estimate D2E/DX2 ! ! D115 D(16,8,9,28) -171.0382 estimate D2E/DX2 ! ! D116 D(27,8,9,4) -172.3459 estimate D2E/DX2 ! ! D117 D(27,8,9,10) -45.9424 estimate D2E/DX2 ! ! D118 D(27,8,9,28) 71.0085 estimate D2E/DX2 ! ! D119 D(7,8,16,2) -60.4561 estimate D2E/DX2 ! ! D120 D(9,8,16,2) 60.0897 estimate D2E/DX2 ! ! D121 D(27,8,16,2) -179.1723 estimate D2E/DX2 ! ! D122 D(4,9,10,12) -45.0152 estimate D2E/DX2 ! ! D123 D(4,9,10,20) -164.0715 estimate D2E/DX2 ! ! D124 D(4,9,10,29) 75.7632 estimate D2E/DX2 ! ! D125 D(8,9,10,12) -169.9541 estimate D2E/DX2 ! ! D126 D(8,9,10,20) 70.9896 estimate D2E/DX2 ! ! D127 D(8,9,10,29) -49.1757 estimate D2E/DX2 ! ! D128 D(28,9,10,12) 72.1289 estimate D2E/DX2 ! ! D129 D(28,9,10,20) -46.9273 estimate D2E/DX2 ! ! D130 D(28,9,10,29) -167.0927 estimate D2E/DX2 ! ! D131 D(9,10,12,1) 23.2723 estimate D2E/DX2 ! ! D132 D(9,10,12,31) 177.788 estimate D2E/DX2 ! ! D133 D(20,10,12,1) 140.9131 estimate D2E/DX2 ! ! D134 D(20,10,12,31) -64.5713 estimate D2E/DX2 ! ! D135 D(29,10,12,1) -97.9963 estimate D2E/DX2 ! ! D136 D(29,10,12,31) 56.5194 estimate D2E/DX2 ! ! D137 D(9,10,20,36) -150.9668 estimate D2E/DX2 ! ! D138 D(12,10,20,36) 91.483 estimate D2E/DX2 ! ! D139 D(29,10,20,36) -29.9507 estimate D2E/DX2 ! ! D140 D(2,11,21,37) -53.4677 estimate D2E/DX2 ! ! D141 D(4,11,21,37) -173.1088 estimate D2E/DX2 ! ! D142 D(30,11,21,37) 66.3057 estimate D2E/DX2 ! ! D143 D(5,18,41,42) 12.5154 estimate D2E/DX2 ! ! D144 D(5,18,41,43) 132.5154 estimate D2E/DX2 ! ! D145 D(5,18,41,44) -107.4846 estimate D2E/DX2 ! ! D146 D(34,18,41,42) 132.5154 estimate D2E/DX2 ! ! D147 D(34,18,41,43) -107.4846 estimate D2E/DX2 ! ! D148 D(34,18,41,44) 12.5154 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= 264 maximum allowed number of steps= 264. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.051736 0.140360 0.680047 2 6 0 -0.807918 -1.353742 -1.074270 3 6 0 -3.297872 0.943720 -0.304690 4 6 0 0.800643 -0.416552 0.553398 5 6 0 -0.290834 -0.590278 1.629833 6 6 0 -1.663363 -0.544437 0.964511 7 6 0 -1.904617 0.838907 0.320726 8 6 0 -0.806336 0.986992 -0.743108 9 6 0 0.565873 0.963184 -0.078370 10 6 0 1.703534 1.372897 -0.993297 11 6 0 0.587999 -1.539317 -0.476939 12 7 0 2.947130 1.076697 -0.314432 13 7 0 2.089939 -0.542636 1.185088 14 7 0 4.339382 -0.054670 1.130021 15 8 0 -1.769709 -1.528193 -0.064300 16 8 0 -0.945891 -0.088404 -1.673459 17 8 0 -1.011250 -2.298664 -2.040436 18 8 0 -0.142025 -1.799199 2.333930 19 8 0 -1.760669 1.875803 1.263861 20 8 0 1.595542 2.759096 -1.228400 21 8 0 1.586391 -1.501200 -1.465246 22 8 0 -4.282891 1.081665 0.706549 23 1 0 -3.505115 0.093104 -0.951008 24 1 0 -3.338082 1.855487 -0.901486 25 1 0 -0.218123 0.256529 2.317079 26 1 0 -2.434463 -0.784814 1.696099 27 1 0 -0.945963 1.903670 -1.313584 28 1 0 0.552607 1.699504 0.727332 29 1 0 1.654962 0.835965 -1.941076 30 1 0 0.596015 -2.498493 0.044912 31 1 0 3.788092 1.270223 -0.830090 32 1 0 4.382915 -0.615314 1.964160 33 1 0 4.922518 0.764827 1.169617 34 1 0 0.601414 -1.728739 2.937199 35 1 0 -2.617924 1.971761 1.691127 36 1 0 1.961523 2.961298 -2.088585 37 1 0 1.354974 -2.142283 -2.139111 38 1 0 -4.553745 0.214113 1.006130 39 1 0 -1.823421 -2.087439 -2.508242 40 1 0 -1.776119 -2.168168 3.351185 41 6 0 -2.668246 -2.369605 3.906551 42 17 0 -3.950805 -1.291561 3.367602 43 17 0 -3.157388 -4.039954 3.645258 44 17 0 -2.363971 -2.108635 5.620293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.495208 0.000000 3 C 6.475540 3.474256 0.000000 4 C 2.322415 2.472872 4.402781 0.000000 5 C 3.550873 2.856996 3.890733 1.542795 0.000000 6 C 4.773052 2.354440 2.548941 2.501338 1.525972 7 C 5.018218 2.820722 1.530781 2.991445 2.522028 8 C 4.198437 2.364045 2.530185 2.496647 2.895578 9 C 2.726124 2.871805 3.870417 1.535552 2.462752 10 C 2.477272 3.707898 5.066797 2.531720 3.835671 11 C 3.198426 1.529649 4.614665 1.538640 2.472147 12 N 1.369912 4.537045 6.246425 2.755055 4.128363 13 N 1.283200 3.763000 5.784220 1.441254 2.422426 14 N 1.377877 5.748146 7.834719 3.603627 4.687813 15 O 5.156011 1.405530 2.916063 2.867753 2.436564 16 O 4.644604 1.406821 2.910433 2.849027 3.404808 17 O 5.464222 1.366638 4.330648 3.681478 4.111989 18 O 4.086236 3.501096 4.944218 2.443487 1.406907 19 O 5.148965 4.099336 2.385817 3.509981 2.894116 20 O 3.552527 4.766111 5.300409 3.727118 4.790221 21 O 3.073148 2.430498 5.583955 2.422557 3.732729 22 O 7.394830 4.601952 1.418413 5.301927 4.425423 23 H 6.756839 3.063238 1.088221 4.589394 4.178439 24 H 6.802403 4.090322 1.090459 4.940435 4.655648 25 H 3.658599 3.800274 4.102531 2.145109 1.093012 26 H 5.655678 3.262556 2.781450 3.450695 2.153458 27 H 4.802648 3.269107 2.733285 3.452490 3.913141 28 H 2.945982 3.797250 4.057397 2.137631 2.601731 29 H 3.050431 3.407631 5.217273 2.919086 4.309487 30 H 3.660261 2.129331 5.208974 2.152884 2.634342 31 H 2.024679 5.297936 7.112913 3.699203 5.113739 32 H 1.998006 6.059875 8.159213 3.855182 4.685758 33 H 2.032108 6.508553 8.353466 4.331886 5.406214 34 H 3.819993 4.268340 5.732043 2.728376 1.949720 35 H 6.043290 4.688551 2.345737 4.322623 3.461668 36 H 4.100193 5.226682 5.908819 4.442700 5.613683 37 H 4.004636 2.536491 5.876861 3.245772 4.395719 38 H 7.612825 4.562615 1.956474 5.410377 4.382746 39 H 6.236620 1.904162 4.027105 4.364770 4.659826 40 H 5.981008 4.602755 5.036368 4.187537 2.767464 41 C 7.030537 5.413075 5.395285 5.204925 3.741863 42 Cl 7.636028 5.441675 4.348394 5.591211 4.111815 43 Cl 8.051132 5.916898 6.360726 6.193113 4.917249 44 Cl 7.667718 6.914357 6.730116 6.208974 4.746270 6 7 8 9 10 6 C 0.000000 7 C 1.544766 0.000000 8 C 2.448619 1.536194 0.000000 9 C 2.886177 2.505602 1.524927 0.000000 10 C 4.341103 3.876926 2.551659 1.516321 0.000000 11 C 2.852402 3.536291 2.897801 2.534139 3.161018 12 N 5.051774 4.898920 3.778931 2.395620 1.447454 13 N 3.759778 4.314193 3.800804 2.487287 2.926420 14 N 6.024966 6.359321 5.574234 4.090917 3.673435 15 O 1.427423 2.402001 2.777593 3.414982 4.619824 16 O 2.771573 2.399132 1.428812 2.436304 3.101205 17 O 3.540095 4.027101 3.538444 4.120276 4.684753 18 O 2.400876 3.757569 4.203847 3.735113 4.953657 19 O 2.440623 1.409034 2.393462 2.836768 4.165139 20 O 5.132509 4.282293 3.024050 2.368140 1.410136 21 O 4.168935 4.566501 3.526716 3.006338 2.914943 22 O 3.093975 2.421565 3.767878 4.913313 6.229894 23 H 2.732713 2.176034 2.850555 4.253408 5.363738 24 H 3.470773 2.140574 2.681251 4.088348 5.065492 25 H 2.135347 2.677471 3.200674 2.617668 3.987184 26 H 1.089769 2.192911 3.426343 3.899520 5.386241 27 H 3.420177 2.173409 1.088686 2.167006 2.721055 28 H 3.162601 2.635129 2.125228 1.091558 2.095679 29 H 4.621604 4.217388 2.741519 2.161475 1.090385 30 H 3.125506 4.179411 3.838772 3.464003 4.158382 31 H 6.019298 5.823860 4.603972 3.322958 2.093457 32 H 6.128768 6.659481 6.068361 4.607971 4.458544 33 H 6.717892 6.880107 6.043810 4.536207 3.925532 34 H 3.228511 4.440600 4.785563 4.042446 5.126755 35 H 2.787545 1.915767 3.190160 3.779538 5.122477 36 H 5.895029 5.025571 3.656397 3.159314 1.946595 37 H 4.614752 5.056009 4.051228 3.809627 3.713607 38 H 2.988551 2.806782 4.207166 5.286562 6.670384 39 H 3.803484 4.071014 3.688128 4.573763 5.168017 40 H 2.888845 4.271146 5.259158 5.201167 6.597094 41 C 3.605084 4.871942 6.029327 6.119363 7.558260 42 Cl 3.400799 4.243729 5.654859 6.112199 7.621570 43 Cl 4.651575 6.035332 7.074983 7.263571 8.628077 44 Cl 4.961237 6.081482 7.245827 7.105971 8.509127 11 12 13 14 15 11 C 0.000000 12 N 3.526391 0.000000 13 N 2.451842 2.367610 0.000000 14 N 4.342738 2.303215 2.302420 0.000000 15 O 2.393571 5.394125 4.174826 6.396770 0.000000 16 O 2.426855 4.284860 4.194506 5.982871 2.311074 17 O 2.361933 5.480960 4.806767 6.611851 2.252554 18 O 2.915726 4.982718 2.807214 4.957397 2.911066 19 O 4.495517 5.029210 4.547772 6.399630 3.653941 20 O 4.478414 2.343628 4.119561 4.583458 5.573230 21 O 1.405343 3.133933 2.862984 4.050533 3.636865 22 O 5.656479 7.301755 6.593961 8.707134 3.704275 23 H 4.432056 6.557755 6.022599 8.117183 2.535052 24 H 5.207595 6.360427 6.290326 8.168181 3.822298 25 H 3.417811 4.197184 2.692066 4.719831 3.356131 26 H 3.798242 6.038957 4.559605 6.836558 2.023244 27 H 3.860981 4.103457 4.630818 6.143384 3.743922 28 H 3.455645 2.684567 2.756832 4.192726 4.054363 29 H 2.987318 2.091320 3.444219 4.175042 4.565074 30 H 1.091976 4.294049 2.712413 4.600275 2.559308 31 H 4.273035 1.005272 3.198613 2.429259 6.269507 32 H 4.605880 3.180623 2.422803 1.005984 6.542383 33 H 5.177671 2.490346 3.119808 1.006574 7.180974 34 H 3.419415 4.893461 2.586975 4.476696 3.830332 35 H 5.225526 5.982745 5.361179 7.268106 4.006329 36 H 4.973882 2.769614 4.796976 5.010958 6.178621 37 H 1.927339 4.028182 3.761561 4.894082 3.800736 38 H 5.631300 7.664924 6.689038 8.898050 3.454317 39 H 3.200246 6.130474 5.598347 7.439708 2.507687 40 H 4.543021 6.802571 4.720247 6.841037 3.474931 41 C 5.523359 7.824714 5.777932 7.885106 4.157283 42 Cl 5.953370 8.169916 6.466440 8.675475 4.073221 43 Cl 6.105212 8.895190 6.768907 8.854968 4.689927 44 Cl 6.798124 8.577593 6.477709 8.325639 5.744968 16 17 18 19 20 16 O 0.000000 17 O 2.241471 0.000000 18 O 4.430822 4.487772 0.000000 19 O 3.626268 5.376447 4.155803 0.000000 20 O 3.842553 5.747669 6.040479 4.272672 0.000000 21 O 2.907198 2.777504 4.184491 5.482243 4.266884 22 O 4.262519 5.447585 5.300426 2.702380 6.412003 23 H 2.665428 3.623088 5.067741 3.335679 5.762045 24 H 3.177614 4.895746 5.834332 2.679062 5.026333 25 H 4.070997 5.113316 2.057205 2.471996 4.703471 26 H 3.748967 4.275391 2.586712 2.778437 6.111705 27 H 2.024319 4.265230 5.259459 2.703284 2.682957 28 H 3.347523 5.107987 3.912109 2.381216 2.456692 29 H 2.773177 4.116365 5.333754 4.797856 2.051797 30 H 3.337484 2.640437 2.504659 5.116079 5.501147 31 H 4.996772 6.102096 5.905776 5.961552 2.680050 32 H 6.473491 6.925855 4.691844 6.666311 5.417428 33 H 6.576421 7.409387 5.794778 6.775554 4.560303 34 H 5.132545 5.263302 0.960000 4.623010 6.203319 35 H 4.284905 5.894276 4.556689 0.962627 5.186215 36 H 4.233919 6.042094 6.829779 5.125613 0.956424 37 H 3.119171 2.373438 4.729356 6.118208 4.991070 38 H 4.504256 5.305175 5.027897 3.260201 7.020242 39 H 2.337320 0.960771 5.133888 5.471744 6.067636 40 H 5.501067 5.447167 1.959900 4.550918 7.524535 41 C 6.269521 6.173923 3.029900 5.082420 8.417315 42 Cl 5.990776 6.237156 3.979067 4.388008 8.263959 43 Cl 6.985286 6.321797 3.979067 6.528251 9.621329 44 Cl 7.700072 7.781564 3.979067 5.934494 9.288549 21 22 23 24 25 21 O 0.000000 22 O 6.770255 0.000000 23 H 5.360007 2.080789 0.000000 24 H 5.986285 2.019218 1.770973 0.000000 25 H 4.544432 4.449381 4.638040 4.759199 0.000000 26 H 5.164744 2.807069 2.987342 3.812501 2.526297 27 H 4.246052 3.986442 3.155768 2.427834 4.052720 28 H 4.015048 4.874854 4.675730 4.220763 2.281118 29 H 2.386096 6.506027 5.306456 5.201025 4.687865 30 H 2.063011 6.087612 4.952525 5.943899 3.662746 31 H 3.596067 8.218125 7.388579 7.150524 5.194421 32 H 4.512889 8.919502 8.439258 8.598289 4.696191 33 H 4.817377 9.222493 8.716264 8.585832 5.291618 34 H 4.517021 6.060578 5.941452 6.565197 2.235504 35 H 6.300826 2.129267 3.361151 2.693286 3.015441 36 H 4.521412 7.094963 6.277320 5.542367 5.610393 37 H 0.958455 7.090638 5.479873 6.287977 5.299676 38 H 6.837490 0.956952 2.223659 2.794807 4.529680 39 H 3.613632 5.140729 3.163517 4.519129 5.599544 40 H 5.911795 4.882563 5.158647 6.059268 3.062006 41 C 6.907407 4.975777 5.510097 6.435628 3.927608 42 Cl 7.352612 3.581018 4.557009 5.338956 4.175296 43 Cl 7.420644 6.011135 6.191021 7.447265 5.372439 44 Cl 8.135060 6.164832 7.023664 7.693943 4.594550 26 27 28 29 30 26 H 0.000000 27 H 4.301368 0.000000 28 H 4.004114 2.540223 0.000000 29 H 5.707834 2.880721 3.013517 0.000000 30 H 3.853169 4.858214 4.253323 4.022950 0.000000 31 H 7.023176 4.800656 3.616381 2.443995 5.015795 32 H 6.824751 6.744318 4.643209 4.979840 4.644404 33 H 7.536826 6.473200 4.490586 4.512028 5.534695 34 H 3.412898 5.801546 4.079062 5.611171 2.992971 35 H 2.762678 3.439241 3.324950 5.721930 5.746529 36 H 6.905207 3.189464 3.392132 2.152389 6.018782 37 H 5.559801 4.727107 4.860002 2.999862 2.339415 38 H 2.442390 4.609964 5.325312 6.900780 5.899339 39 H 4.443725 4.257475 5.518640 4.578986 3.541360 40 H 2.255303 6.247327 5.221729 6.986069 4.082594 41 C 2.729893 6.962539 6.085966 7.947361 5.058090 42 Cl 2.313008 6.414989 6.016495 8.008311 5.759386 43 Cl 3.862354 8.050291 7.430998 8.839707 5.424631 44 Cl 4.142073 8.135600 6.851965 9.055208 6.324427 31 32 33 34 35 31 H 0.000000 32 H 3.422995 0.000000 33 H 2.353970 1.681446 0.000000 34 H 5.774180 4.060329 5.292840 0.000000 35 H 6.919952 7.468551 7.654210 5.060685 0.000000 36 H 2.789247 5.922840 4.920148 7.007486 6.019696 37 H 4.390763 5.323241 5.668010 5.148572 6.883313 38 H 8.606586 9.026055 9.493660 5.837754 2.702952 39 H 6.751234 7.790259 8.195716 5.971710 5.894323 40 H 7.763120 6.501453 7.631083 2.452987 4.539101 41 C 8.795932 7.521256 8.656510 3.470019 4.874228 42 Cl 9.169181 8.478080 9.369937 4.593372 3.903385 43 Cl 9.821731 8.450468 9.721090 4.468965 6.344318 44 Cl 9.532681 7.817787 9.008786 4.017066 5.670315 36 37 38 39 40 36 H 0.000000 37 H 5.139746 0.000000 38 H 7.718355 7.096344 0.000000 39 H 6.323896 3.200228 5.010252 0.000000 40 H 8.358976 6.320424 4.346234 5.860174 0.000000 41 C 9.262556 7.265536 4.317771 6.476335 1.070000 42 Cl 9.100132 7.694083 2.864811 6.299582 2.344774 43 Cl 10.397006 7.577697 5.197297 6.592218 2.344774 44 Cl 10.190237 8.604652 5.610773 8.146516 2.344774 41 42 43 44 41 C 0.000000 42 Cl 1.760000 0.000000 43 Cl 1.760000 2.874068 0.000000 44 Cl 1.760000 2.874068 2.874068 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -3.144897 -2.311050 -0.540345 2 6 0 -1.047549 0.912834 1.786586 3 6 0 0.220819 3.220756 -0.479511 4 6 0 -1.484243 -0.802486 0.059718 5 6 0 -0.005743 -0.661470 -0.357857 6 6 0 0.488979 0.733995 0.011625 7 6 0 -0.289842 1.808962 -0.778430 8 6 0 -1.755066 1.645935 -0.346649 9 6 0 -2.258534 0.259660 -0.734157 10 6 0 -3.759446 0.087947 -0.603746 11 6 0 -1.546045 -0.517057 1.570388 12 7 0 -4.060817 -1.318188 -0.768318 13 7 0 -1.912374 -2.149563 -0.221890 14 7 0 -3.658539 -3.583605 -0.664119 15 8 0 0.301998 0.994808 1.402507 16 8 0 -1.822315 1.840929 1.067197 17 8 0 -1.144951 1.225661 3.113368 18 8 0 0.805223 -1.633353 0.256279 19 8 0 -0.202554 1.588592 -2.167385 20 8 0 -4.374181 0.840329 -1.625757 21 8 0 -2.853615 -0.691345 2.055025 22 8 0 1.464973 3.441521 -1.123901 23 1 0 0.289094 3.396833 0.592198 24 1 0 -0.480610 3.937048 -0.908492 25 1 0 0.044026 -0.762617 -1.445041 26 1 0 1.561358 0.803474 -0.169408 27 1 0 -2.374729 2.422793 -0.791336 28 1 0 -2.033498 0.113110 -1.792165 29 1 0 -4.109224 0.436566 0.368396 30 1 0 -0.851166 -1.186854 2.081199 31 1 0 -5.027260 -1.576649 -0.669530 32 1 0 -2.948081 -4.295804 -0.658850 33 1 0 -4.347956 -3.713587 -1.385922 34 1 0 0.651823 -2.485975 -0.157369 35 1 0 0.606728 2.021262 -2.458089 36 1 0 -5.238014 1.125062 -1.330011 37 1 0 -2.867960 -0.400174 2.968069 38 1 0 2.173841 3.135583 -0.558512 39 1 0 -0.970345 2.164448 3.219531 40 1 0 2.689918 -1.136786 0.049995 41 6 0 3.718860 -0.865687 -0.062625 42 17 0 3.828925 0.798204 -0.625609 43 17 0 4.538197 -1.015855 1.487774 44 17 0 4.481925 -1.933491 -1.235284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2588565 0.1141806 0.1018345 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3386.3092340916 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3386.2643737591 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69023 LenP2D= 141431. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.24D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26196075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 2925 97. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 2939 116. Error on total polarization charges = 0.01181 SCF Done: E(RwB97XD) = -2614.94445286 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.72052-101.71538-101.71436 -19.28004 -19.27706 Alpha occ. eigenvalues -- -19.27533 -19.26959 -19.26547 -19.26287 -19.26232 Alpha occ. eigenvalues -- -19.25835 -14.45233 -14.44231 -14.39561 -10.45852 Alpha occ. eigenvalues -- -10.44557 -10.38970 -10.37537 -10.35322 -10.35196 Alpha occ. eigenvalues -- -10.34656 -10.34290 -10.33871 -10.33691 -10.32949 Alpha occ. eigenvalues -- -10.29701 -9.60704 -9.60142 -9.60038 -7.35360 Alpha occ. eigenvalues -- -7.34820 -7.34718 -7.34456 -7.34447 -7.33889 Alpha occ. eigenvalues -- -7.33878 -7.33786 -7.33773 -1.23816 -1.16394 Alpha occ. eigenvalues -- -1.15382 -1.15191 -1.14296 -1.13885 -1.13095 Alpha occ. eigenvalues -- -1.12966 -1.09308 -1.05196 -0.99493 -0.98631 Alpha occ. eigenvalues -- -0.94511 -0.93965 -0.92710 -0.88796 -0.86048 Alpha occ. eigenvalues -- -0.83213 -0.79164 -0.76693 -0.75355 -0.74625 Alpha occ. eigenvalues -- -0.73077 -0.72795 -0.67795 -0.66102 -0.64687 Alpha occ. eigenvalues -- -0.64526 -0.63716 -0.63134 -0.62447 -0.61866 Alpha occ. eigenvalues -- -0.60983 -0.60419 -0.59570 -0.58790 -0.58282 Alpha occ. eigenvalues -- -0.57392 -0.56468 -0.56359 -0.56187 -0.54801 Alpha occ. eigenvalues -- -0.54209 -0.53176 -0.51833 -0.51169 -0.50472 Alpha occ. eigenvalues -- -0.49906 -0.49148 -0.48250 -0.47553 -0.47453 Alpha occ. eigenvalues -- -0.46166 -0.45465 -0.44890 -0.44505 -0.44261 Alpha occ. eigenvalues -- -0.43531 -0.43055 -0.42565 -0.41725 -0.41246 Alpha occ. eigenvalues -- -0.40884 -0.40837 -0.40395 -0.39914 -0.39166 Alpha occ. eigenvalues -- -0.38914 -0.37757 -0.36844 -0.35586 -0.35064 Alpha occ. eigenvalues -- -0.34709 -0.33754 -0.30943 Alpha virt. eigenvalues -- 0.04319 0.08359 0.08970 0.09775 0.10780 Alpha virt. eigenvalues -- 0.10977 0.11566 0.11799 0.12628 0.13951 Alpha virt. eigenvalues -- 0.14253 0.15198 0.15596 0.16493 0.17091 Alpha virt. eigenvalues -- 0.17657 0.18877 0.19155 0.19955 0.20246 Alpha virt. eigenvalues -- 0.20647 0.21449 0.21725 0.22547 0.23020 Alpha virt. eigenvalues -- 0.23567 0.24214 0.24394 0.24814 0.25431 Alpha virt. eigenvalues -- 0.25847 0.26459 0.26990 0.27252 0.27795 Alpha virt. eigenvalues -- 0.28576 0.29796 0.29996 0.30493 0.30736 Alpha virt. eigenvalues -- 0.30951 0.31909 0.31996 0.32544 0.33094 Alpha virt. eigenvalues -- 0.33445 0.33506 0.34165 0.34516 0.34785 Alpha virt. eigenvalues -- 0.35387 0.35468 0.35659 0.36248 0.36624 Alpha virt. eigenvalues -- 0.37436 0.37695 0.38084 0.38455 0.38506 Alpha virt. eigenvalues -- 0.38744 0.39260 0.39645 0.39890 0.40197 Alpha virt. eigenvalues -- 0.40312 0.40666 0.40856 0.41557 0.41925 Alpha virt. eigenvalues -- 0.42245 0.42345 0.42530 0.43211 0.43452 Alpha virt. eigenvalues -- 0.43837 0.44077 0.44427 0.44546 0.45249 Alpha virt. eigenvalues -- 0.45707 0.45793 0.46409 0.46758 0.47230 Alpha virt. eigenvalues -- 0.47829 0.48247 0.48720 0.48963 0.49046 Alpha virt. eigenvalues -- 0.49790 0.49913 0.50175 0.50481 0.50907 Alpha virt. eigenvalues -- 0.51024 0.51781 0.52112 0.52400 0.52727 Alpha virt. eigenvalues -- 0.53133 0.53224 0.53889 0.54688 0.54772 Alpha virt. eigenvalues -- 0.55208 0.55221 0.55852 0.56521 0.56960 Alpha virt. eigenvalues -- 0.57569 0.57897 0.58170 0.58594 0.59134 Alpha virt. eigenvalues -- 0.60168 0.60216 0.60854 0.61508 0.62153 Alpha virt. eigenvalues -- 0.63345 0.63468 0.63985 0.65055 0.65703 Alpha virt. eigenvalues -- 0.66153 0.66366 0.66667 0.67111 0.67998 Alpha virt. eigenvalues -- 0.68149 0.68515 0.68937 0.69787 0.70204 Alpha virt. eigenvalues -- 0.70328 0.70670 0.71323 0.71973 0.72326 Alpha virt. eigenvalues -- 0.72487 0.73513 0.74658 0.74900 0.75687 Alpha virt. eigenvalues -- 0.75837 0.76534 0.77141 0.77494 0.78099 Alpha virt. eigenvalues -- 0.78200 0.79055 0.79500 0.79940 0.80362 Alpha virt. eigenvalues -- 0.81700 0.81938 0.82999 0.83431 0.83784 Alpha virt. eigenvalues -- 0.84039 0.84698 0.85598 0.86762 0.86870 Alpha virt. eigenvalues -- 0.87131 0.87988 0.88465 0.88749 0.89721 Alpha virt. eigenvalues -- 0.90072 0.91072 0.91285 0.92165 0.92739 Alpha virt. eigenvalues -- 0.92973 0.94029 0.94124 0.94998 0.95556 Alpha virt. eigenvalues -- 0.96047 0.96492 0.96894 0.98394 0.99218 Alpha virt. eigenvalues -- 0.99702 0.99922 1.00708 1.01072 1.01811 Alpha virt. eigenvalues -- 1.02646 1.03055 1.03207 1.03851 1.04530 Alpha virt. eigenvalues -- 1.05030 1.05595 1.05888 1.06702 1.07195 Alpha virt. eigenvalues -- 1.07912 1.08329 1.08489 1.09309 1.10657 Alpha virt. eigenvalues -- 1.11270 1.11798 1.13407 1.13841 1.14863 Alpha virt. eigenvalues -- 1.15119 1.15592 1.16109 1.16593 1.16672 Alpha virt. eigenvalues -- 1.17398 1.18075 1.18255 1.19193 1.19489 Alpha virt. eigenvalues -- 1.19943 1.20624 1.21104 1.21573 1.22164 Alpha virt. eigenvalues -- 1.23831 1.24154 1.24426 1.25246 1.25790 Alpha virt. eigenvalues -- 1.26245 1.27045 1.27237 1.27407 1.29662 Alpha virt. eigenvalues -- 1.29752 1.30107 1.31211 1.31678 1.32452 Alpha virt. eigenvalues -- 1.33249 1.33835 1.34026 1.34920 1.35427 Alpha virt. eigenvalues -- 1.36109 1.36954 1.37485 1.37861 1.38585 Alpha virt. eigenvalues -- 1.39152 1.39429 1.40606 1.40831 1.41222 Alpha virt. eigenvalues -- 1.41928 1.42042 1.43038 1.43545 1.43701 Alpha virt. eigenvalues -- 1.44378 1.45534 1.45747 1.46342 1.46715 Alpha virt. eigenvalues -- 1.47523 1.48312 1.49287 1.49426 1.49711 Alpha virt. eigenvalues -- 1.51727 1.52350 1.52472 1.52806 1.54098 Alpha virt. eigenvalues -- 1.54766 1.55866 1.56850 1.57512 1.57692 Alpha virt. eigenvalues -- 1.58880 1.59426 1.59805 1.60923 1.61861 Alpha virt. eigenvalues -- 1.62455 1.63275 1.63946 1.65213 1.65721 Alpha virt. eigenvalues -- 1.66896 1.67068 1.68058 1.68913 1.70234 Alpha virt. eigenvalues -- 1.70587 1.71896 1.71991 1.73057 1.73417 Alpha virt. eigenvalues -- 1.74491 1.75063 1.75596 1.76100 1.77276 Alpha virt. eigenvalues -- 1.77740 1.78442 1.78896 1.79774 1.81029 Alpha virt. eigenvalues -- 1.81533 1.82463 1.82944 1.83374 1.83868 Alpha virt. eigenvalues -- 1.84199 1.84307 1.84573 1.85853 1.86472 Alpha virt. eigenvalues -- 1.86664 1.86999 1.87551 1.88224 1.88708 Alpha virt. eigenvalues -- 1.89086 1.90162 1.90217 1.91216 1.92397 Alpha virt. eigenvalues -- 1.92754 1.93166 1.94078 1.94375 1.95543 Alpha virt. eigenvalues -- 1.96049 1.97299 1.97731 1.98156 1.98824 Alpha virt. eigenvalues -- 2.00061 2.00775 2.01034 2.02036 2.02623 Alpha virt. eigenvalues -- 2.03263 2.03609 2.04270 2.04984 2.05734 Alpha virt. eigenvalues -- 2.06589 2.06822 2.07158 2.08075 2.08468 Alpha virt. eigenvalues -- 2.09415 2.09930 2.10543 2.10980 2.11185 Alpha virt. eigenvalues -- 2.11944 2.12401 2.13118 2.13315 2.14323 Alpha virt. eigenvalues -- 2.14688 2.15546 2.15618 2.16208 2.16525 Alpha virt. eigenvalues -- 2.16742 2.17354 2.17481 2.18237 2.18768 Alpha virt. eigenvalues -- 2.18848 2.19976 2.20482 2.21006 2.22501 Alpha virt. eigenvalues -- 2.23687 2.24014 2.24325 2.24820 2.25294 Alpha virt. eigenvalues -- 2.26027 2.26470 2.27296 2.27743 2.28324 Alpha virt. eigenvalues -- 2.28778 2.29493 2.29965 2.30153 2.30592 Alpha virt. eigenvalues -- 2.30906 2.31656 2.32170 2.32731 2.32974 Alpha virt. eigenvalues -- 2.33540 2.33819 2.34221 2.35031 2.36555 Alpha virt. eigenvalues -- 2.36804 2.37124 2.37869 2.38444 2.39177 Alpha virt. eigenvalues -- 2.40213 2.40876 2.41304 2.42602 2.43068 Alpha virt. eigenvalues -- 2.43692 2.43888 2.44698 2.45733 2.46583 Alpha virt. eigenvalues -- 2.47207 2.49022 2.51011 2.51412 2.52215 Alpha virt. eigenvalues -- 2.54167 2.54543 2.55689 2.57151 2.57750 Alpha virt. eigenvalues -- 2.58455 2.58858 2.59109 2.61297 2.62120 Alpha virt. eigenvalues -- 2.63081 2.64393 2.64497 2.65395 2.65711 Alpha virt. eigenvalues -- 2.66950 2.67281 2.68769 2.70489 2.70752 Alpha virt. eigenvalues -- 2.70780 2.71671 2.72012 2.73181 2.73674 Alpha virt. eigenvalues -- 2.75331 2.78087 2.78519 2.79585 2.81388 Alpha virt. eigenvalues -- 2.81645 2.82026 2.82890 2.83742 2.84429 Alpha virt. eigenvalues -- 2.86532 2.86943 2.87897 2.89005 2.90122 Alpha virt. eigenvalues -- 2.90246 2.90816 2.92114 2.93149 2.93918 Alpha virt. eigenvalues -- 2.95098 2.95297 2.96097 2.97150 2.97642 Alpha virt. eigenvalues -- 2.97891 2.99644 3.00075 3.00903 3.02080 Alpha virt. eigenvalues -- 3.02824 3.04230 3.04321 3.04846 3.05176 Alpha virt. eigenvalues -- 3.05687 3.06137 3.06916 3.07419 3.08419 Alpha virt. eigenvalues -- 3.08985 3.09575 3.10446 3.11391 3.11946 Alpha virt. eigenvalues -- 3.12714 3.13293 3.13699 3.15181 3.15701 Alpha virt. eigenvalues -- 3.16350 3.16585 3.16830 3.18685 3.19789 Alpha virt. eigenvalues -- 3.19967 3.20443 3.21194 3.21774 3.22278 Alpha virt. eigenvalues -- 3.22737 3.23739 3.24508 3.24881 3.25270 Alpha virt. eigenvalues -- 3.25467 3.26837 3.27644 3.27968 3.28744 Alpha virt. eigenvalues -- 3.29934 3.31234 3.31432 3.31872 3.32877 Alpha virt. eigenvalues -- 3.33647 3.33701 3.34054 3.34591 3.34989 Alpha virt. eigenvalues -- 3.35421 3.36552 3.37675 3.38314 3.38900 Alpha virt. eigenvalues -- 3.39377 3.39530 3.39904 3.40610 3.41199 Alpha virt. eigenvalues -- 3.42262 3.42681 3.43273 3.43796 3.44264 Alpha virt. eigenvalues -- 3.44918 3.45123 3.45622 3.46139 3.46772 Alpha virt. eigenvalues -- 3.47104 3.47353 3.48236 3.48897 3.49216 Alpha virt. eigenvalues -- 3.49594 3.50182 3.50553 3.51359 3.51673 Alpha virt. eigenvalues -- 3.52226 3.54124 3.54647 3.55458 3.56288 Alpha virt. eigenvalues -- 3.56640 3.57017 3.57314 3.57492 3.58021 Alpha virt. eigenvalues -- 3.60084 3.60297 3.60932 3.61256 3.61967 Alpha virt. eigenvalues -- 3.62125 3.62798 3.63719 3.64065 3.64317 Alpha virt. eigenvalues -- 3.64867 3.65237 3.65839 3.67431 3.67953 Alpha virt. eigenvalues -- 3.68569 3.68902 3.69221 3.70100 3.70650 Alpha virt. eigenvalues -- 3.71519 3.72598 3.73599 3.73895 3.74365 Alpha virt. eigenvalues -- 3.75155 3.75983 3.76869 3.77136 3.78897 Alpha virt. eigenvalues -- 3.79122 3.80051 3.80856 3.81626 3.82029 Alpha virt. eigenvalues -- 3.82951 3.84094 3.84558 3.84995 3.85543 Alpha virt. eigenvalues -- 3.86498 3.87466 3.88565 3.89030 3.89838 Alpha virt. eigenvalues -- 3.90407 3.90988 3.91602 3.91794 3.92660 Alpha virt. eigenvalues -- 3.92944 3.93437 3.94177 3.94547 3.94862 Alpha virt. eigenvalues -- 3.95427 3.96281 3.96928 3.97902 3.98769 Alpha virt. eigenvalues -- 3.99780 3.99930 4.01360 4.01468 4.02211 Alpha virt. eigenvalues -- 4.02489 4.03026 4.03729 4.04569 4.05082 Alpha virt. eigenvalues -- 4.05604 4.05967 4.06553 4.07526 4.07603 Alpha virt. eigenvalues -- 4.08560 4.10071 4.10349 4.11112 4.11613 Alpha virt. eigenvalues -- 4.12702 4.13546 4.14613 4.15284 4.15815 Alpha virt. eigenvalues -- 4.16249 4.17018 4.17250 4.17590 4.18319 Alpha virt. eigenvalues -- 4.18647 4.19067 4.19798 4.21094 4.21349 Alpha virt. eigenvalues -- 4.22549 4.22705 4.23463 4.23871 4.24631 Alpha virt. eigenvalues -- 4.24872 4.26667 4.27077 4.27979 4.28757 Alpha virt. eigenvalues -- 4.29452 4.30339 4.30988 4.31327 4.31566 Alpha virt. eigenvalues -- 4.32131 4.32355 4.34204 4.35466 4.35735 Alpha virt. eigenvalues -- 4.36191 4.36775 4.38168 4.38712 4.41196 Alpha virt. eigenvalues -- 4.41939 4.42100 4.42733 4.43682 4.45126 Alpha virt. eigenvalues -- 4.45886 4.46411 4.46494 4.47876 4.49116 Alpha virt. eigenvalues -- 4.49926 4.50658 4.51234 4.52130 4.53523 Alpha virt. eigenvalues -- 4.54553 4.55194 4.56240 4.57196 4.58084 Alpha virt. eigenvalues -- 4.58195 4.58665 4.60682 4.61147 4.61278 Alpha virt. eigenvalues -- 4.62949 4.63370 4.64517 4.65090 4.65384 Alpha virt. eigenvalues -- 4.67480 4.68192 4.68628 4.70207 4.72948 Alpha virt. eigenvalues -- 4.73971 4.75634 4.76878 4.77357 4.78671 Alpha virt. eigenvalues -- 4.79739 4.80472 4.83270 4.84387 4.85231 Alpha virt. eigenvalues -- 4.86017 4.87530 4.87663 4.89172 4.90579 Alpha virt. eigenvalues -- 4.91192 4.91938 4.92373 4.93027 4.94031 Alpha virt. eigenvalues -- 4.94978 4.95508 4.96673 4.97797 4.98347 Alpha virt. eigenvalues -- 4.99999 5.01221 5.02234 5.03122 5.03595 Alpha virt. eigenvalues -- 5.04572 5.05271 5.06442 5.07006 5.07692 Alpha virt. eigenvalues -- 5.08333 5.08733 5.09541 5.10570 5.11353 Alpha virt. eigenvalues -- 5.12413 5.12788 5.15140 5.15942 5.15987 Alpha virt. eigenvalues -- 5.16919 5.18894 5.19451 5.20819 5.21092 Alpha virt. eigenvalues -- 5.21934 5.23366 5.23690 5.24880 5.25436 Alpha virt. eigenvalues -- 5.26010 5.27139 5.27773 5.29551 5.30217 Alpha virt. eigenvalues -- 5.31741 5.31824 5.33505 5.33921 5.36856 Alpha virt. eigenvalues -- 5.37266 5.39203 5.39520 5.39776 5.41664 Alpha virt. eigenvalues -- 5.42499 5.43544 5.45626 5.45870 5.47875 Alpha virt. eigenvalues -- 5.50171 5.51508 5.52895 5.54344 5.57170 Alpha virt. eigenvalues -- 5.57849 5.59066 5.59700 5.60094 5.61782 Alpha virt. eigenvalues -- 5.63174 5.64567 5.65385 5.67186 5.68198 Alpha virt. eigenvalues -- 5.68585 5.70175 5.70752 5.72315 5.72944 Alpha virt. eigenvalues -- 5.74258 5.74957 5.75532 5.76464 5.77534 Alpha virt. eigenvalues -- 5.79254 5.80259 5.81497 5.84046 5.85504 Alpha virt. eigenvalues -- 5.86438 5.86920 5.87491 5.88688 5.89970 Alpha virt. eigenvalues -- 5.92029 5.93481 5.94517 5.95771 5.95787 Alpha virt. eigenvalues -- 6.00052 6.00788 6.01819 6.02860 6.04274 Alpha virt. eigenvalues -- 6.04796 6.06427 6.07919 6.09016 6.09709 Alpha virt. eigenvalues -- 6.11260 6.12652 6.13871 6.15938 6.18221 Alpha virt. eigenvalues -- 6.20268 6.22861 6.24618 6.25551 6.27816 Alpha virt. eigenvalues -- 6.28108 6.43655 6.44690 6.46661 6.55298 Alpha virt. eigenvalues -- 6.57662 6.60156 6.61824 6.63475 6.63985 Alpha virt. eigenvalues -- 6.64384 6.65321 6.66079 6.67727 6.73490 Alpha virt. eigenvalues -- 6.74133 6.77374 6.77561 6.80040 6.81047 Alpha virt. eigenvalues -- 6.81437 6.82991 6.83356 6.84042 6.84946 Alpha virt. eigenvalues -- 6.85741 6.85811 6.86154 6.86813 6.88333 Alpha virt. eigenvalues -- 6.89356 6.90188 6.90638 6.91824 6.93840 Alpha virt. eigenvalues -- 6.98937 6.99885 7.01573 7.03880 7.05712 Alpha virt. eigenvalues -- 7.08496 7.09805 7.11248 7.11461 7.15303 Alpha virt. eigenvalues -- 7.17021 7.17778 7.18558 7.21906 7.23083 Alpha virt. eigenvalues -- 7.23481 7.28034 7.43974 7.46829 7.49494 Alpha virt. eigenvalues -- 7.49856 7.51478 7.53066 7.53856 7.54863 Alpha virt. eigenvalues -- 7.55100 7.60001 7.60970 7.68284 7.69177 Alpha virt. eigenvalues -- 7.70364 7.72356 7.75262 8.10579 8.10624 Alpha virt. eigenvalues -- 8.12871 8.14359 8.16228 8.17731 8.18841 Alpha virt. eigenvalues -- 8.24503 8.25577 8.26412 8.28451 8.28914 Alpha virt. eigenvalues -- 8.36756 8.37063 8.46989 10.81747 10.82472 Alpha virt. eigenvalues -- 10.82936 10.87030 10.89513 11.02974 11.35512 Alpha virt. eigenvalues -- 11.37833 11.42435 22.42881 23.07694 23.21254 Alpha virt. eigenvalues -- 23.25673 23.33457 23.35191 23.43428 23.46360 Alpha virt. eigenvalues -- 23.50394 23.51120 23.53017 23.64864 25.41070 Alpha virt. eigenvalues -- 25.48509 25.71436 32.79057 32.90877 33.38764 Alpha virt. eigenvalues -- 44.20106 44.26147 44.32206 44.48123 44.53816 Alpha virt. eigenvalues -- 44.55298 44.77777 44.78995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.454053 0.007826 -0.000084 -0.070938 -0.000495 -0.000730 2 C 0.007826 5.114884 0.020318 0.083885 0.242657 -0.431816 3 C -0.000084 0.020318 4.833881 0.012334 0.009302 -0.047822 4 C -0.070938 0.083885 0.012334 5.700400 -0.111329 -0.078723 5 C -0.000495 0.242657 0.009302 -0.111329 5.704998 -0.332561 6 C -0.000730 -0.431816 -0.047822 -0.078723 -0.332561 6.038212 7 C 0.001114 0.156019 0.205770 0.136958 0.125742 -0.158049 8 C -0.016448 -0.228317 -0.036307 -0.112736 0.030194 0.093653 9 C -0.019416 0.037862 -0.023372 -0.213713 0.033484 0.068172 10 C 0.009037 0.022997 0.000403 0.134778 -0.013105 -0.010943 11 C -0.024957 -0.295124 -0.006732 -0.078431 -0.163954 0.252482 12 N 0.369977 -0.009600 0.000049 -0.004516 -0.003104 0.001100 13 N 0.721215 0.006375 -0.000029 0.238388 -0.088938 0.021427 14 N 0.395111 -0.000131 -0.000000 -0.013065 0.001185 -0.000145 15 O 0.000011 0.348774 0.000809 -0.035999 0.012808 0.177014 16 O 0.000032 0.226020 0.016559 -0.045265 -0.007069 0.017867 17 O 0.000008 0.467478 -0.000275 0.015395 -0.002711 0.006655 18 O -0.000233 0.008471 -0.000003 -0.015884 0.226981 -0.022407 19 O -0.000049 0.003182 -0.030957 0.007326 -0.033515 -0.078816 20 O 0.003398 -0.001707 0.000456 0.011613 -0.000449 -0.000749 21 O 0.022444 -0.012714 -0.000102 -0.016500 0.002573 0.003196 22 O -0.000001 -0.000812 0.254312 -0.000575 0.001536 -0.008685 23 H 0.000000 0.009274 0.477052 0.000177 -0.000101 -0.014820 24 H 0.000001 -0.002913 0.409486 -0.000809 -0.000232 0.015082 25 H -0.001543 0.004207 -0.000577 -0.070211 0.498610 -0.058982 26 H -0.000023 -0.015552 -0.024365 -0.006408 -0.049916 0.321270 27 H -0.000736 -0.004856 0.006325 0.012829 0.001168 0.008261 28 H 0.007070 0.006450 0.001445 -0.012125 -0.007367 -0.002854 29 H 0.005383 0.008241 -0.000170 0.002625 -0.001886 0.001167 30 H -0.002433 -0.040408 -0.000122 -0.062574 0.001790 0.004454 31 H -0.036986 -0.000428 -0.000002 -0.005189 -0.000183 0.000150 32 H -0.023009 0.000012 -0.000000 0.001681 -0.000393 0.000047 33 H -0.041493 0.000041 -0.000000 0.000741 0.000080 -0.000025 34 H 0.001421 -0.000905 0.000036 0.013077 -0.057551 0.014689 35 H -0.000006 -0.000055 -0.016424 -0.000451 -0.004700 0.010841 36 H -0.000318 -0.000085 -0.000008 -0.002897 0.000112 0.000012 37 H -0.001900 -0.013176 0.000005 -0.000140 -0.001675 0.000872 38 H 0.000000 -0.000646 -0.045881 -0.000118 0.000997 0.000416 39 H 0.000016 -0.022152 -0.000369 -0.000592 0.001588 -0.004725 40 H -0.000003 -0.002598 -0.000255 -0.003736 -0.030792 0.017517 41 C 0.000003 0.001135 0.000327 -0.000894 0.002483 0.007710 42 Cl -0.000000 0.000341 0.001738 0.000727 0.011698 -0.072743 43 Cl -0.000000 0.000194 -0.000020 0.000130 0.000826 -0.002693 44 Cl -0.000000 0.000005 -0.000010 0.000161 0.001639 -0.002581 7 8 9 10 11 12 1 C 0.001114 -0.016448 -0.019416 0.009037 -0.024957 0.369977 2 C 0.156019 -0.228317 0.037862 0.022997 -0.295124 -0.009600 3 C 0.205770 -0.036307 -0.023372 0.000403 -0.006732 0.000049 4 C 0.136958 -0.112736 -0.213713 0.134778 -0.078431 -0.004516 5 C 0.125742 0.030194 0.033484 -0.013105 -0.163954 -0.003104 6 C -0.158049 0.093653 0.068172 -0.010943 0.252482 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H 0.000014 0.000033 39 H -0.000000 -0.000000 40 H -0.041849 -0.040105 41 C 0.366585 0.360462 42 Cl -0.068293 -0.066802 43 Cl 16.873987 -0.072822 44 Cl -0.072822 16.878677 Mulliken charges: 1 1 C 0.243680 2 C 0.307347 3 C -0.016725 4 C 0.590593 5 C -0.000425 6 C 0.248601 7 C 0.038568 8 C 0.291998 9 C -0.118096 10 C -0.040723 11 C -0.064054 12 N -0.151423 13 N -0.495000 14 N -0.273722 15 O -0.367014 16 O -0.379156 17 O -0.323367 18 O -0.390868 19 O -0.379630 20 O -0.333379 21 O -0.354327 22 O -0.387701 23 H 0.104710 24 H 0.092787 25 H 0.107110 26 H 0.072770 27 H 0.111247 28 H 0.078613 29 H 0.105366 30 H 0.104843 31 H 0.117731 32 H 0.154906 33 H 0.146481 34 H 0.196220 35 H 0.195845 36 H 0.190397 37 H 0.171360 38 H 0.206626 39 H 0.202313 40 H 0.161149 41 C 0.023992 42 Cl -0.063402 43 Cl -0.062669 44 Cl -0.063574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243680 2 C 0.307347 3 C 0.180773 4 C 0.590593 5 C 0.106685 6 C 0.321372 7 C 0.038568 8 C 0.403245 9 C -0.039483 10 C 0.064643 11 C 0.040788 12 N -0.033692 13 N -0.495000 14 N 0.027665 15 O -0.367014 16 O -0.379156 17 O -0.121054 18 O -0.194648 19 O -0.183785 20 O -0.142982 21 O -0.182967 22 O -0.181075 41 C 0.185141 42 Cl -0.063402 43 Cl -0.062669 44 Cl -0.063574 Electronic spatial extent (au): = 10860.8288 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9026 Y= 0.1167 Z= -0.4818 Tot= 4.9276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -150.8219 YY= -158.2331 ZZ= -175.4226 XY= 6.3849 XZ= 1.6343 YZ= 14.7245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6706 YY= 3.2594 ZZ= -13.9300 XY= 6.3849 XZ= 1.6343 YZ= 14.7245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -235.6480 YYY= -36.5720 ZZZ= 39.7468 XYY= -36.5803 XXY= -8.2326 XXZ= -22.8108 XZZ= 5.2146 YZZ= -0.7353 YYZ= -5.2949 XYZ= -24.6540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7680.0566 YYYY= -2889.5397 ZZZZ= -1692.8380 XXXY= 154.6901 XXXZ= 172.2310 YYYX= 82.0892 YYYZ= 218.7537 ZZZX= -115.9031 ZZZY= 63.4639 XXYY= -1790.5954 XXZZ= -1731.0521 YYZZ= -754.2669 XXYZ= 127.8817 YYXZ= 123.5499 ZZXY= 17.0130 N-N= 3.386264373759D+03 E-N=-1.295154702540D+04 KE= 2.607816299501D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69023 LenP2D= 141431. 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 -0.001816301 -0.000194997 -0.000047476 2 6 0.000607797 -0.000087880 -0.000951291 3 6 0.000054845 -0.000347273 0.000104428 4 6 0.002198498 -0.001848285 0.001751836 5 6 0.004047877 0.005032984 -0.001447954 6 6 0.000742031 -0.000537987 -0.000633071 7 6 0.000438282 0.000376651 -0.000151859 8 6 -0.000011480 0.000296483 -0.000220279 9 6 -0.000475845 -0.000052916 0.000026892 10 6 0.000381375 -0.000229328 0.000160634 11 6 -0.000381545 -0.000101666 0.000367528 12 7 0.000382129 0.000663826 -0.000631204 13 7 0.001594001 0.001688709 -0.000075343 14 7 0.000585027 0.000047684 -0.000006162 15 8 0.000149448 -0.000490362 0.000654085 16 8 -0.000224764 -0.000055764 0.000247879 17 8 -0.000081266 0.000095711 0.000117904 18 8 -0.004315011 -0.004507940 0.003647828 19 8 0.000139189 -0.000354101 0.000271647 20 8 -0.000068718 0.000078550 0.000001379 21 8 -0.000125866 -0.000039947 0.000108033 22 8 0.000084374 0.000492809 -0.000160011 23 1 0.000009745 0.000012919 0.000035082 24 1 0.000020810 -0.000048770 0.000051856 25 1 -0.000576829 -0.000920461 -0.000311114 26 1 0.003173789 0.002943645 -0.005965407 27 1 0.000008367 -0.000041499 0.000007527 28 1 0.000046011 0.000112783 -0.000045039 29 1 -0.000069095 0.000085852 0.000003581 30 1 0.000172248 0.000099165 0.000349527 31 1 -0.000033539 0.000075561 -0.000170335 32 1 -0.000095044 -0.000027187 -0.000046933 33 1 -0.000013546 0.000017418 0.000040415 34 1 0.001386076 0.001893586 -0.005539714 35 1 -0.000071440 0.000001416 0.000107275 36 1 -0.000007879 -0.000030535 0.000025434 37 1 0.000012054 -0.000020308 0.000012463 38 1 0.000057440 -0.000332568 -0.000480432 39 1 -0.000062878 -0.000009378 -0.000045684 40 1 0.009655849 0.001474329 -0.005634231 41 6 -0.014593729 -0.006911558 0.011482512 42 17 -0.009016105 0.004485587 0.002501573 43 17 0.001488974 -0.005284250 -0.003652966 44 17 0.004604646 0.002499294 0.004139183 ------------------------------------------------------------------- Cartesian Forces: Max 0.014593729 RMS 0.002655198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039040180 RMS 0.004112074 Search for a local minimum. Step number 1 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00359 0.00451 0.00462 0.00986 Eigenvalues --- 0.01181 0.01239 0.01273 0.01438 0.01448 Eigenvalues --- 0.01558 0.01572 0.01600 0.01621 0.01656 Eigenvalues --- 0.01984 0.02110 0.02133 0.02428 0.03012 Eigenvalues --- 0.03069 0.03176 0.03701 0.04133 0.04370 Eigenvalues --- 0.04497 0.04506 0.04605 0.04764 0.04910 Eigenvalues --- 0.04992 0.04993 0.05224 0.05259 0.05388 Eigenvalues --- 0.05588 0.05779 0.05830 0.05918 0.06108 Eigenvalues --- 0.06240 0.06270 0.06518 0.06871 0.07075 Eigenvalues --- 0.07526 0.07640 0.08115 0.08736 0.09002 Eigenvalues --- 0.09969 0.10247 0.10414 0.10443 0.10835 Eigenvalues --- 0.10990 0.11444 0.11451 0.12159 0.12566 Eigenvalues --- 0.13747 0.13826 0.15243 0.15289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16835 0.18383 0.18638 Eigenvalues --- 0.18647 0.20500 0.22057 0.22150 0.23905 Eigenvalues --- 0.24999 0.25133 0.25801 0.26345 0.26730 Eigenvalues --- 0.27050 0.27400 0.29351 0.29539 0.29539 Eigenvalues --- 0.29539 0.29725 0.29791 0.34467 0.34585 Eigenvalues --- 0.34633 0.34760 0.34768 0.34839 0.34965 Eigenvalues --- 0.35019 0.35439 0.36494 0.37230 0.38992 Eigenvalues --- 0.39048 0.40095 0.41208 0.42700 0.43981 Eigenvalues --- 0.44155 0.44495 0.44746 0.46551 0.46651 Eigenvalues --- 0.46773 0.48197 0.49492 0.51628 0.54912 Eigenvalues --- 0.55308 0.55473 0.55807 0.56134 0.56250 Eigenvalues --- 0.68720 RFO step: Lambda=-4.32361413D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.09644881 RMS(Int)= 0.01054827 Iteration 2 RMS(Cart)= 0.07689705 RMS(Int)= 0.00408433 Iteration 3 RMS(Cart)= 0.00574050 RMS(Int)= 0.00116518 Iteration 4 RMS(Cart)= 0.00001493 RMS(Int)= 0.00116515 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00116515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58876 0.00027 0.00000 0.00005 0.00003 2.58879 R2 2.42490 -0.00019 0.00000 -0.00008 -0.00009 2.42480 R3 2.60381 0.00044 0.00000 0.00034 0.00034 2.60415 R4 2.89062 -0.00045 0.00000 -0.00050 -0.00044 2.89018 R5 2.65607 -0.00074 0.00000 -0.00024 -0.00023 2.65584 R6 2.65851 0.00024 0.00000 0.00015 0.00019 2.65869 R7 2.58257 -0.00009 0.00000 -0.00007 -0.00007 2.58251 R8 2.89276 -0.00003 0.00000 -0.00004 -0.00009 2.89267 R9 2.68041 -0.00054 0.00000 -0.00048 -0.00048 2.67993 R10 2.05644 -0.00003 0.00000 -0.00003 -0.00003 2.05641 R11 2.06067 -0.00007 0.00000 -0.00007 -0.00007 2.06060 R12 2.91546 0.00244 0.00000 0.00341 0.00339 2.91885 R13 2.90177 0.00093 0.00000 0.00130 0.00129 2.90306 R14 2.90761 -0.00063 0.00000 -0.00071 -0.00070 2.90691 R15 2.72358 0.00068 0.00000 0.00091 0.00091 2.72449 R16 2.88367 0.00048 0.00000 0.00082 0.00077 2.88444 R17 2.65867 0.00778 0.00000 0.00661 0.00666 2.66533 R18 2.06549 -0.00095 0.00000 -0.00101 -0.00101 2.06448 R19 2.91919 -0.00045 0.00000 -0.00043 -0.00037 2.91881 R20 2.69744 0.00014 0.00000 0.00012 0.00010 2.69754 R21 2.05937 -0.00690 0.00000 -0.00731 -0.00731 2.05206 R22 2.90299 -0.00054 0.00000 -0.00154 -0.00154 2.90145 R23 2.66269 -0.00000 0.00000 -0.00000 -0.00000 2.66269 R24 2.88169 -0.00144 0.00000 -0.00203 -0.00209 2.87960 R25 2.70006 0.00025 0.00000 0.00021 0.00022 2.70028 R26 2.05732 -0.00004 0.00000 -0.00004 -0.00004 2.05728 R27 2.86543 0.00007 0.00000 0.00009 0.00009 2.86552 R28 2.06275 0.00004 0.00000 0.00004 0.00004 2.06279 R29 2.73529 -0.00081 0.00000 -0.00106 -0.00106 2.73423 R30 2.66477 0.00005 0.00000 0.00004 0.00004 2.66481 R31 2.06053 -0.00004 0.00000 -0.00004 -0.00004 2.06048 R32 2.65571 -0.00017 0.00000 -0.00014 -0.00014 2.65557 R33 2.06354 0.00008 0.00000 0.00009 0.00009 2.06362 R34 1.89969 0.00007 0.00000 0.00006 0.00006 1.89975 R35 1.90104 -0.00003 0.00000 -0.00002 -0.00002 1.90101 R36 1.90215 0.00001 0.00000 0.00001 0.00001 1.90216 R37 1.81559 0.00007 0.00000 0.00005 0.00005 1.81564 R38 1.81414 -0.00227 0.00000 -0.00157 -0.00157 1.81256 R39 3.70367 0.01185 0.00000 0.05505 0.05512 3.75879 R40 1.81910 0.00011 0.00000 0.00008 0.00008 1.81918 R41 1.80738 -0.00003 0.00000 -0.00002 -0.00002 1.80736 R42 1.81122 0.00000 0.00000 0.00000 0.00000 1.81122 R43 1.80838 0.00013 0.00000 0.00009 0.00009 1.80847 R44 2.02201 0.02310 0.00000 0.02306 0.02294 2.04495 R45 3.32592 0.00855 0.00000 0.01048 0.01048 3.33640 R46 3.32592 0.00514 0.00000 0.00630 0.00630 3.33222 R47 3.32592 0.00520 0.00000 0.00637 0.00637 3.33228 A1 2.20469 0.00085 0.00000 0.00125 0.00124 2.20593 A2 1.98797 -0.00056 0.00000 -0.00083 -0.00082 1.98714 A3 2.09045 -0.00028 0.00000 -0.00042 -0.00042 2.09003 A4 1.90583 0.00013 0.00000 -0.00043 -0.00043 1.90540 A5 1.94436 0.00018 0.00000 0.00040 0.00040 1.94476 A6 1.90494 0.00005 0.00000 0.00048 0.00048 1.90543 A7 1.92898 -0.00051 0.00000 -0.00077 -0.00076 1.92822 A8 1.89692 0.00010 0.00000 0.00018 0.00017 1.89710 A9 1.88198 0.00005 0.00000 0.00016 0.00016 1.88214 A10 1.92564 0.00079 0.00000 0.00130 0.00130 1.92693 A11 1.94171 -0.00012 0.00000 -0.00012 -0.00012 1.94158 A12 1.89063 -0.00028 0.00000 -0.00052 -0.00052 1.89012 A13 1.94679 -0.00035 0.00000 -0.00054 -0.00054 1.94625 A14 1.85799 -0.00015 0.00000 -0.00010 -0.00010 1.85789 A15 1.89811 0.00009 0.00000 -0.00004 -0.00004 1.89807 A16 1.85467 0.00011 0.00000 0.00156 0.00156 1.85623 A17 1.86218 0.00022 0.00000 -0.00006 -0.00008 1.86210 A18 1.89359 0.00030 0.00000 0.00070 0.00072 1.89431 A19 1.93802 0.00012 0.00000 0.00025 0.00026 1.93828 A20 1.97763 -0.00089 0.00000 -0.00280 -0.00282 1.97480 A21 1.93188 0.00021 0.00000 0.00056 0.00058 1.93246 A22 1.90577 -0.00153 0.00000 -0.00366 -0.00363 1.90214 A23 1.95100 -0.00415 0.00000 -0.01158 -0.01160 1.93940 A24 1.88010 -0.00054 0.00000 -0.00509 -0.00504 1.87506 A25 1.91681 0.00508 0.00000 0.01199 0.01210 1.92890 A26 1.88673 0.00092 0.00000 0.00646 0.00634 1.89307 A27 1.92199 0.00024 0.00000 0.00209 0.00186 1.92385 A28 1.92738 0.00085 0.00000 0.00267 0.00264 1.93002 A29 1.93966 -0.00010 0.00000 -0.00034 -0.00033 1.93933 A30 1.91464 0.00069 0.00000 0.00329 0.00329 1.91793 A31 1.88090 -0.00023 0.00000 -0.00022 -0.00018 1.88072 A32 1.94636 -0.00089 0.00000 -0.00411 -0.00412 1.94224 A33 1.85367 -0.00040 0.00000 -0.00158 -0.00158 1.85210 A34 1.95382 0.00040 0.00000 0.00042 0.00045 1.95427 A35 1.94032 -0.00112 0.00000 -0.00252 -0.00251 1.93781 A36 1.89238 0.00035 0.00000 0.00106 0.00101 1.89338 A37 1.83721 0.00019 0.00000 0.00039 0.00038 1.83759 A38 1.94345 -0.00051 0.00000 -0.00084 -0.00083 1.94262 A39 1.89606 0.00067 0.00000 0.00145 0.00147 1.89752 A40 1.91767 0.00018 0.00000 -0.00072 -0.00074 1.91693 A41 1.88445 -0.00001 0.00000 0.00023 0.00025 1.88471 A42 1.93088 -0.00009 0.00000 0.00014 0.00014 1.93102 A43 1.93904 -0.00023 0.00000 -0.00013 -0.00013 1.93892 A44 1.93582 0.00002 0.00000 0.00033 0.00031 1.93613 A45 1.85460 0.00013 0.00000 0.00018 0.00020 1.85480 A46 1.90811 0.00021 0.00000 0.00041 0.00043 1.90854 A47 1.95662 0.00044 0.00000 0.00151 0.00151 1.95813 A48 1.87998 -0.00003 0.00000 0.00023 0.00023 1.88021 A49 1.99094 -0.00067 0.00000 -0.00222 -0.00222 1.98873 A50 1.87579 0.00007 0.00000 0.00028 0.00025 1.87604 A51 1.84650 -0.00002 0.00000 -0.00015 -0.00015 1.84635 A52 1.88213 0.00010 0.00000 0.00014 0.00014 1.88227 A53 1.88468 0.00001 0.00000 -0.00016 -0.00016 1.88452 A54 1.93692 -0.00011 0.00000 -0.00010 -0.00010 1.93681 A55 1.92320 -0.00021 0.00000 -0.00019 -0.00021 1.92299 A56 1.92322 0.00020 0.00000 0.00040 0.00042 1.92363 A57 1.91318 -0.00000 0.00000 -0.00010 -0.00010 1.91308 A58 1.87453 -0.00012 0.00000 -0.00024 -0.00026 1.87427 A59 1.95024 -0.00054 0.00000 -0.00058 -0.00058 1.94967 A60 1.87537 0.00072 0.00000 0.00141 0.00142 1.87679 A61 1.93152 0.00026 0.00000 0.00014 0.00014 1.93166 A62 1.89646 -0.00027 0.00000 -0.00071 -0.00070 1.89576 A63 1.93338 -0.00004 0.00000 -0.00001 -0.00002 1.93336 A64 2.14831 -0.00046 0.00000 -0.00125 -0.00125 2.14706 A65 2.02648 0.00041 0.00000 0.00097 0.00097 2.02745 A66 2.02501 0.00006 0.00000 0.00026 0.00026 2.02528 A67 2.03917 -0.00018 0.00000 0.00083 0.00084 2.04002 A68 1.97155 -0.00015 0.00000 -0.00033 -0.00033 1.97122 A69 2.02528 0.00003 0.00000 0.00003 0.00003 2.02531 A70 1.97800 0.00006 0.00000 0.00008 0.00008 1.97807 A71 1.96209 0.00055 0.00000 0.00045 0.00043 1.96253 A72 1.97148 0.00007 0.00000 0.00041 0.00040 1.97188 A73 1.89440 0.00005 0.00000 0.00010 0.00010 1.89451 A74 1.91063 -0.01262 0.00000 -0.02347 -0.01864 1.89199 A75 1.91063 0.03904 0.00000 0.08117 0.08211 1.99274 A76 1.91063 -0.01199 0.00000 -0.02232 -0.02283 1.88780 A77 1.85404 0.00006 0.00000 0.00013 0.00013 1.85417 A78 1.90548 -0.00005 0.00000 -0.00010 -0.00010 1.90538 A79 1.88049 -0.00000 0.00000 -0.00000 -0.00000 1.88048 A80 1.90877 -0.00088 0.00000 -0.00180 -0.00180 1.90697 A81 1.91063 0.01459 0.00000 0.02912 0.03241 1.94304 A82 1.91063 -0.00923 0.00000 -0.01704 -0.01999 1.89064 A83 1.91063 -0.01000 0.00000 -0.01983 -0.01836 1.89228 A84 1.91063 -0.00283 0.00000 -0.00362 -0.00375 1.90689 A85 1.91063 -0.00411 0.00000 -0.00712 0.00016 1.91079 A86 1.91063 0.01157 0.00000 0.01848 0.00947 1.92010 A87 3.14159 0.03253 0.00000 0.27548 0.27724 3.41883 A88 3.14159 -0.00020 0.00000 0.00075 -0.00312 3.13847 D1 -0.06076 0.00008 0.00000 0.00021 0.00022 -0.06054 D2 -2.75723 0.00000 0.00000 0.00016 0.00016 -2.75707 D3 3.06673 0.00011 0.00000 0.00018 0.00019 3.06692 D4 0.37027 0.00003 0.00000 0.00013 0.00013 0.37039 D5 0.12147 0.00023 0.00000 0.00046 0.00047 0.12194 D6 -3.00527 0.00021 0.00000 0.00050 0.00050 -3.00476 D7 2.96091 -0.00000 0.00000 0.00015 0.00015 2.96106 D8 0.63452 0.00004 0.00000 0.00036 0.00036 0.63487 D9 -0.19377 0.00003 0.00000 0.00014 0.00014 -0.19363 D10 -2.52017 0.00008 0.00000 0.00034 0.00034 -2.51982 D11 -1.11783 0.00022 0.00000 0.00048 0.00047 -1.11736 D12 3.04397 0.00031 0.00000 0.00082 0.00081 3.04478 D13 0.91972 0.00021 0.00000 0.00025 0.00025 0.91996 D14 1.01769 -0.00021 0.00000 -0.00052 -0.00053 1.01717 D15 -1.10370 -0.00012 0.00000 -0.00018 -0.00018 -1.10388 D16 3.05524 -0.00022 0.00000 -0.00075 -0.00075 3.05449 D17 3.09394 -0.00000 0.00000 0.00023 0.00023 3.09417 D18 0.97255 0.00009 0.00000 0.00057 0.00057 0.97312 D19 -1.15170 -0.00001 0.00000 0.00001 0.00000 -1.15169 D20 1.10611 -0.00016 0.00000 -0.00036 -0.00037 1.10574 D21 -1.03862 -0.00014 0.00000 -0.00007 -0.00008 -1.03870 D22 -3.10066 0.00003 0.00000 0.00007 0.00007 -3.10059 D23 -1.09269 0.00000 0.00000 0.00039 0.00040 -1.09229 D24 1.02944 -0.00006 0.00000 -0.00041 -0.00040 1.02904 D25 3.10059 -0.00020 0.00000 -0.00054 -0.00053 3.10006 D26 -2.97974 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0.00067 0.00068 -0.95136 D63 1.18104 -0.00018 0.00000 -0.00011 -0.00011 1.18092 D64 -2.97570 -0.00024 0.00000 -0.00050 -0.00050 -2.97619 D65 3.11877 0.00133 0.00000 0.00373 0.00375 3.12252 D66 -1.03134 0.00074 0.00000 0.00295 0.00296 -1.02838 D67 1.09511 0.00068 0.00000 0.00256 0.00257 1.09768 D68 -2.59201 0.00019 0.00000 -0.00049 -0.00051 -2.59252 D69 -0.53679 -0.00001 0.00000 0.00022 0.00020 -0.53659 D70 1.65347 -0.00037 0.00000 -0.00116 -0.00117 1.65231 D71 -1.10703 0.00019 0.00000 0.00191 0.00189 -1.10514 D72 0.97943 0.00039 0.00000 0.00316 0.00318 0.98261 D73 3.02402 0.00027 0.00000 0.00306 0.00307 3.02709 D74 3.03112 0.00306 0.00000 0.01095 0.01091 3.04203 D75 -1.16560 0.00326 0.00000 0.01221 0.01220 -1.15340 D76 0.87899 0.00314 0.00000 0.01210 0.01209 0.89109 D77 0.93375 -0.00077 0.00000 -0.00254 -0.00257 0.93118 D78 3.02022 -0.00057 0.00000 -0.00129 -0.00129 3.01893 D79 -1.21838 -0.00069 0.00000 -0.00139 -0.00139 -1.21977 D80 1.29145 -0.00632 0.00000 -0.04113 -0.04253 1.24893 D81 -2.89734 -0.00482 0.00000 -0.03314 -0.03156 -2.92890 D82 -2.87361 -0.00752 0.00000 -0.04523 -0.04661 -2.92023 D83 -0.77922 -0.00602 0.00000 -0.03723 -0.03565 -0.81486 D84 -0.79779 -0.00311 0.00000 -0.02860 -0.02999 -0.82778 D85 1.29660 -0.00161 0.00000 -0.02060 -0.01902 1.27758 D86 -3.09808 -0.00049 0.00000 -0.00123 -0.00117 -3.09925 D87 1.07495 0.00052 0.00000 0.00136 0.00140 1.07634 D88 -0.97647 -0.00012 0.00000 -0.00017 -0.00014 -0.97662 D89 1.06348 -0.00074 0.00000 -0.00229 -0.00224 1.06124 D90 -1.04668 0.00028 0.00000 0.00029 0.00032 -1.04636 D91 -3.09810 -0.00036 0.00000 -0.00123 -0.00122 -3.09932 D92 -0.96448 0.00037 0.00000 0.00201 0.00203 -0.96245 D93 -3.07463 0.00138 0.00000 0.00459 0.00459 -3.07004 D94 1.15713 0.00074 0.00000 0.00307 0.00306 1.16018 D95 -1.04069 -0.00069 0.00000 -0.00273 -0.00272 -1.04341 D96 1.07328 0.00015 0.00000 0.00022 0.00021 1.07350 D97 -3.12213 -0.00122 0.00000 -0.00555 -0.00554 -3.12767 D98 3.08179 0.00015 0.00000 0.00066 0.00059 3.08238 D99 -1.08414 -0.00003 0.00000 0.00022 0.00015 -1.08399 D100 0.93854 0.00007 0.00000 0.00065 0.00061 0.93915 D101 -1.08241 0.00013 0.00000 0.00001 -0.00003 -1.08245 D102 1.03484 -0.00004 0.00000 -0.00044 -0.00047 1.03436 D103 3.05752 0.00005 0.00000 -0.00001 -0.00001 3.05751 D104 1.00084 -0.00003 0.00000 -0.00003 -0.00006 1.00077 D105 3.11809 -0.00020 0.00000 -0.00048 -0.00050 3.11759 D106 -1.14241 -0.00011 0.00000 -0.00005 -0.00004 -1.14245 D107 0.65151 0.00042 0.00000 0.00097 0.00097 0.65248 D108 -1.50546 0.00000 0.00000 0.00027 0.00026 -1.50520 D109 2.76227 -0.00033 0.00000 -0.00060 -0.00060 2.76167 D110 1.13485 0.00001 0.00000 0.00033 0.00034 1.13519 D111 -2.94217 0.00026 0.00000 0.00098 0.00101 -2.94117 D112 -0.90100 -0.00011 0.00000 -0.00031 -0.00030 -0.90130 D113 -0.94933 0.00005 0.00000 0.00059 0.00058 -0.94875 D114 1.25683 0.00030 0.00000 0.00124 0.00125 1.25808 D115 -2.98518 -0.00006 0.00000 -0.00005 -0.00006 -2.98524 D116 -3.00800 0.00003 0.00000 0.00023 0.00022 -3.00779 D117 -0.80185 0.00028 0.00000 0.00088 0.00089 -0.80096 D118 1.23933 -0.00009 0.00000 -0.00041 -0.00042 1.23891 D119 -1.05516 -0.00004 0.00000 0.00028 0.00029 -1.05487 D120 1.04876 0.00003 0.00000 -0.00053 -0.00054 1.04823 D121 -3.12715 0.00001 0.00000 -0.00009 -0.00011 -3.12726 D122 -0.78566 -0.00032 0.00000 -0.00109 -0.00110 -0.78676 D123 -2.86359 -0.00014 0.00000 -0.00085 -0.00085 -2.86443 D124 1.32232 -0.00007 0.00000 -0.00057 -0.00056 1.32176 D125 -2.96626 -0.00043 0.00000 -0.00110 -0.00114 -2.96740 D126 1.23900 -0.00025 0.00000 -0.00086 -0.00089 1.23812 D127 -0.85828 -0.00018 0.00000 -0.00058 -0.00060 -0.85888 D128 1.25889 -0.00013 0.00000 -0.00011 -0.00012 1.25877 D129 -0.81904 0.00005 0.00000 0.00013 0.00013 -0.81890 D130 -2.91632 0.00011 0.00000 0.00042 0.00042 -2.91590 D131 0.40618 -0.00017 0.00000 -0.00038 -0.00039 0.40579 D132 3.10299 -0.00001 0.00000 -0.00016 -0.00016 3.10282 D133 2.45940 -0.00021 0.00000 -0.00060 -0.00061 2.45878 D134 -1.12698 -0.00005 0.00000 -0.00039 -0.00039 -1.12737 D135 -1.71036 -0.00021 0.00000 -0.00059 -0.00060 -1.71096 D136 0.98645 -0.00006 0.00000 -0.00037 -0.00037 0.98608 D137 -2.63487 0.00005 0.00000 0.00008 0.00008 -2.63479 D138 1.59668 0.00003 0.00000 0.00012 0.00012 1.59680 D139 -0.52274 -0.00008 0.00000 -0.00020 -0.00020 -0.52294 D140 -0.93319 -0.00031 0.00000 -0.00078 -0.00079 -0.93398 D141 -3.02132 0.00003 0.00000 -0.00019 -0.00018 -3.02150 D142 1.15725 0.00022 0.00000 0.00062 0.00062 1.15787 D143 0.21843 -0.00403 0.00000 -0.03032 -0.03083 0.18760 D144 2.31283 0.00399 0.00000 0.04289 0.04128 2.35410 D145 -1.87596 -0.00631 0.00000 -0.06450 -0.05527 -1.93123 D146 2.31283 -0.00195 0.00000 -0.01532 -0.02030 2.29253 D147 -1.87596 0.00607 0.00000 0.05788 0.05181 -1.82415 D148 0.21843 -0.00423 0.00000 -0.04950 -0.04474 0.17370 Item Value Threshold Converged? Maximum Force 0.039040 0.000450 NO RMS Force 0.004112 0.000300 NO Maximum Displacement 1.461197 0.001800 NO RMS Displacement 0.169451 0.001200 NO Predicted change in Energy=-1.649478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006037 0.115802 0.736839 2 6 0 -0.831444 -1.318940 -1.110985 3 6 0 -3.286012 1.048521 -0.456962 4 6 0 0.746975 -0.394773 0.552153 5 6 0 -0.380815 -0.528167 1.599076 6 6 0 -1.729499 -0.457050 0.887860 7 6 0 -1.917134 0.921098 0.216150 8 6 0 -0.784279 1.026500 -0.814833 9 6 0 0.564546 0.980670 -0.107306 10 6 0 1.737577 1.350809 -0.994081 11 6 0 0.539951 -1.528166 -0.467081 12 7 0 2.953340 1.038359 -0.274504 13 7 0 2.014823 -0.537736 1.223519 14 7 0 4.275187 -0.100589 1.228236 15 8 0 -1.827805 -1.454005 -0.129050 16 8 0 -0.920608 -0.060046 -1.732802 17 8 0 -1.027980 -2.273787 -2.068714 18 8 0 -0.265028 -1.735004 2.319808 19 8 0 -1.778732 1.968229 1.148746 20 8 0 1.667632 2.735248 -1.252889 21 8 0 1.568893 -1.528829 -1.424189 22 8 0 -4.301549 1.224455 0.517156 23 1 0 -3.491508 0.193265 -1.097662 24 1 0 -3.284323 1.951753 -1.067852 25 1 0 -0.301342 0.325374 2.276318 26 1 0 -2.529795 -0.664607 1.591869 27 1 0 -0.884208 1.937128 -1.403016 28 1 0 0.544270 1.729775 0.686407 29 1 0 1.704521 0.800509 -1.934806 30 1 0 0.509745 -2.478633 0.069773 31 1 0 3.813328 1.205037 -0.767733 32 1 0 4.280926 -0.648779 2.071704 33 1 0 4.875247 0.706329 1.273053 34 1 0 0.490246 -1.665772 2.906979 35 1 0 -2.646619 2.090483 1.546936 36 1 0 2.063088 2.915874 -2.104776 37 1 0 1.343347 -2.175096 -2.095087 38 1 0 -4.602599 0.367206 0.817728 39 1 0 -1.819990 -2.050637 -2.564754 40 1 0 -1.862774 -2.186077 3.415311 41 6 0 -2.531394 -2.594407 4.161799 42 17 0 -4.094843 -1.774444 4.140835 43 17 0 -2.768358 -4.307257 3.816342 44 17 0 -1.784593 -2.396118 5.746866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.494352 0.000000 3 C 6.471863 3.472394 0.000000 4 C 2.323394 2.472149 4.400727 0.000000 5 C 3.553719 2.858814 3.892738 1.544588 0.000000 6 C 4.772449 2.354727 2.549122 2.499901 1.526379 7 C 5.015699 2.820954 1.530733 2.990300 2.524505 8 C 4.195659 2.364534 2.527295 2.496680 2.899436 9 C 2.724236 2.871300 3.866996 1.536233 2.466179 10 C 2.475948 3.706899 5.061257 2.533612 3.839609 11 C 3.199005 1.529416 4.612744 1.538270 2.473219 12 N 1.369928 4.536645 6.242027 2.757766 4.132904 13 N 1.283151 3.763166 5.782653 1.441738 2.424916 14 N 1.378055 5.747522 7.831479 3.604429 4.690277 15 O 5.155588 1.405409 2.914881 2.866270 2.436673 16 O 4.642046 1.406919 2.907202 2.848490 3.407627 17 O 5.463933 1.366603 4.328300 3.681047 4.113234 18 O 4.078130 3.502039 4.958307 2.438231 1.410432 19 O 5.147346 4.099905 2.386641 3.509830 2.896371 20 O 3.551315 4.764657 5.293121 3.728648 4.793716 21 O 3.072498 2.429767 5.581072 2.422305 3.734009 22 O 7.394470 4.600145 1.418159 5.301955 4.428814 23 H 6.751999 3.059883 1.088204 4.586112 4.179626 24 H 6.796783 4.088510 1.090420 4.937810 4.657560 25 H 3.654131 3.802446 4.111206 2.142504 1.092477 26 H 5.655577 3.258522 2.775677 3.448339 2.153319 27 H 4.798981 3.269564 2.730073 3.452710 3.917096 28 H 2.944105 3.797087 4.054930 2.138416 2.605197 29 H 3.049665 3.406150 5.210657 2.920712 4.313041 30 H 3.661632 2.130226 5.208266 2.152078 2.633663 31 H 2.025312 5.297376 7.107862 3.701893 5.118263 32 H 1.997946 6.059286 8.156809 3.855173 4.687191 33 H 2.032288 6.507817 8.349623 4.332984 5.408925 34 H 3.769976 4.243959 5.739652 2.688224 1.939975 35 H 6.042197 4.688664 2.347364 4.322335 3.463223 36 H 4.099309 5.224900 5.900438 4.444301 5.617170 37 H 4.004068 2.535976 5.874192 3.245472 4.396811 38 H 7.613219 4.559017 1.955103 5.410092 4.385847 39 H 6.235745 1.904219 4.024523 4.364208 4.661182 40 H 6.014831 4.722597 5.242398 4.268165 2.871163 41 C 7.052569 5.684971 5.930710 5.349358 3.932160 42 Cl 8.098316 6.199909 5.455555 6.182664 4.669876 43 Cl 7.898761 6.079492 6.871204 6.190317 4.989804 44 Cl 7.372941 7.007063 7.253088 6.115494 4.760672 6 7 8 9 10 6 C 0.000000 7 C 1.544569 0.000000 8 C 2.448167 1.535381 0.000000 9 C 2.884447 2.503379 1.523819 0.000000 10 C 4.339433 3.873787 2.548935 1.516369 0.000000 11 C 2.851939 3.535953 2.898420 2.534620 3.162362 12 N 5.051368 4.896530 3.776492 2.395333 1.446891 13 N 3.760203 4.313151 3.799564 2.485952 2.925956 14 N 6.024879 6.357122 5.571594 4.089212 3.672153 15 O 1.427476 2.401719 2.777076 3.413423 4.618140 16 O 2.771243 2.398775 1.428928 2.435366 3.098737 17 O 3.540338 4.027218 3.538856 4.120042 4.684105 18 O 2.414190 3.769576 4.209691 3.735500 4.951215 19 O 2.439768 1.409034 2.394041 2.836176 4.163814 20 O 5.129724 4.277822 3.020526 2.368058 1.410157 21 O 4.168174 4.565659 3.526818 3.006739 2.916465 22 O 3.095210 2.422409 3.766240 4.912053 6.226624 23 H 2.733109 2.175890 2.846640 4.248810 5.356675 24 H 3.470536 2.140121 2.677747 4.084047 5.058267 25 H 2.140008 2.685137 3.206246 2.619320 3.988009 26 H 1.085902 2.186874 3.420363 3.894750 5.381404 27 H 3.419754 2.172775 1.088664 2.166232 2.717491 28 H 3.161141 2.633174 2.124467 1.091582 2.095623 29 H 4.619674 4.213969 2.738529 2.161425 1.090362 30 H 3.125744 4.179633 3.839660 3.464266 4.159806 31 H 6.018842 5.821241 4.601314 3.322814 2.093137 32 H 6.128903 6.657593 6.065885 4.605939 4.457130 33 H 6.717477 6.877471 6.040863 4.534623 3.924312 34 H 3.234983 4.441613 4.767035 4.011869 5.086636 35 H 2.786650 1.915882 3.190348 3.778860 5.121041 36 H 5.892046 5.020757 3.652559 3.159198 1.946543 37 H 4.614330 5.055588 4.051675 3.810074 3.714787 38 H 2.989820 2.807208 4.204699 5.285018 6.666931 39 H 3.803715 4.071126 3.688319 4.573170 5.166540 40 H 3.065176 4.460059 5.420140 5.322500 6.701853 41 C 3.991241 5.320172 6.397674 6.371128 7.769938 42 Cl 4.232283 5.235600 6.585116 6.880934 8.375660 43 Cl 4.947659 6.404815 7.337119 7.380070 8.686618 44 Cl 5.231918 6.450605 7.467987 7.154893 8.478533 11 12 13 14 15 11 C 0.000000 12 N 3.528255 0.000000 13 N 2.452412 2.368325 0.000000 14 N 4.343278 2.302761 2.302252 0.000000 15 O 2.392913 5.393736 4.175497 6.396911 0.000000 16 O 2.427068 4.282593 4.193420 5.980441 2.310444 17 O 2.362116 5.480913 4.807424 6.611827 2.252567 18 O 2.908182 4.977940 2.798753 4.947362 2.918584 19 O 4.495772 5.028201 4.547144 6.398145 3.653335 20 O 4.479492 2.343014 4.118927 4.582280 5.570541 21 O 1.405268 3.135111 2.862075 4.049600 3.636007 22 O 5.655596 7.300327 6.595515 8.707570 3.702856 23 H 4.428727 6.551934 6.020127 8.112811 2.533697 24 H 5.205366 6.353907 6.287200 8.162740 3.821254 25 H 3.416083 4.196188 2.686627 4.714290 3.358880 26 H 3.795833 6.037236 4.561286 6.837991 2.019282 27 H 3.861666 4.099768 4.629041 6.139636 3.743414 28 H 3.456115 2.684218 2.755472 4.190890 4.053167 29 H 2.988840 2.091106 3.444155 4.174343 4.562994 30 H 1.092022 4.296384 2.713571 4.601705 2.559986 31 H 4.275019 1.005304 3.199526 2.429376 6.269035 32 H 4.605827 3.180190 2.422183 1.005973 6.542805 33 H 5.178400 2.489760 3.119644 1.006577 7.180797 34 H 3.377230 4.847782 2.535910 4.426483 3.825660 35 H 5.225430 5.981986 5.361080 7.267308 4.005344 36 H 4.975086 2.769026 4.796592 5.010130 6.175628 37 H 1.927270 4.029006 3.760980 4.893234 3.800195 38 H 5.629298 7.663918 6.691327 8.899575 3.451475 39 H 3.200396 6.129586 5.598720 7.439129 2.507725 40 H 4.612906 6.870712 4.749394 6.841573 3.619343 41 C 5.656550 7.934738 5.790636 7.820131 4.495212 42 Cl 6.540249 8.779747 6.882455 9.019003 4.845003 43 Cl 6.084075 8.834504 6.618976 8.602666 4.959012 44 Cl 6.691038 8.396460 6.192723 7.899899 5.951120 16 17 18 19 20 16 O 0.000000 17 O 2.241654 0.000000 18 O 4.433838 4.486815 0.000000 19 O 3.626789 5.376837 4.168528 0.000000 20 O 3.839657 5.746505 6.040073 4.270081 0.000000 21 O 2.906920 2.777432 4.174121 5.482336 4.268658 22 O 4.259462 5.444325 5.319911 2.704942 6.406768 23 H 2.660281 3.619151 5.080108 3.336233 5.753477 24 H 3.174373 4.893669 5.846756 2.679623 5.016968 25 H 4.074933 5.114973 2.061157 2.480539 4.705278 26 H 3.742781 4.271390 2.608604 2.773497 6.104920 27 H 2.024547 4.265633 5.265677 2.704187 2.677951 28 H 3.346924 5.107952 3.915055 2.380537 2.456376 29 H 2.769957 4.115311 5.330074 4.796344 2.051728 30 H 3.338375 2.641910 2.493173 5.116238 5.502244 31 H 4.994191 6.101888 5.899978 5.960411 2.679726 32 H 6.471231 6.925908 4.680506 6.664836 5.416074 33 H 6.573769 7.409224 5.786038 6.773720 4.559132 34 H 5.108466 5.237577 0.959167 4.630940 6.169255 35 H 4.284924 5.894045 4.572052 0.962668 5.183388 36 H 4.230474 6.040578 6.828450 5.122794 0.956412 37 H 3.119324 2.373527 4.719306 6.118577 4.992588 38 H 4.499423 5.299461 5.048768 3.262986 7.015046 39 H 2.337410 0.960797 5.135803 5.472026 6.065409 40 H 5.648961 5.547892 1.989067 4.733143 7.646914 41 C 6.615431 6.417347 3.044325 5.519297 8.680776 42 Cl 6.893079 6.943593 4.240893 5.322083 9.090417 43 Cl 7.228138 6.465122 3.888799 6.890367 9.745357 44 Cl 7.883473 7.853071 3.806689 6.339580 9.340521 21 22 23 24 25 21 O 0.000000 22 O 6.768419 0.000000 23 H 5.355361 2.080182 0.000000 24 H 5.982904 2.018901 1.770902 0.000000 25 H 4.541982 4.461464 4.645251 4.767259 0.000000 26 H 5.161660 2.804046 2.982350 3.806411 2.532694 27 H 4.246294 3.984116 3.151557 2.423449 4.058938 28 H 4.015342 4.875034 4.672394 4.217205 2.283685 29 H 2.388501 6.501133 5.297949 5.192835 4.688582 30 H 2.062971 6.087821 4.950956 5.942850 3.659120 31 H 3.597561 8.215994 7.381949 7.143131 5.193319 32 H 4.511195 8.921015 8.435914 8.593752 4.689138 33 H 4.816952 9.222442 8.711264 8.579599 5.286657 34 H 4.465563 6.084896 5.945379 6.567582 2.233609 35 H 6.300599 2.132896 3.362614 2.695001 3.024555 36 H 4.523584 7.088303 6.267409 5.531686 5.612059 37 H 0.958455 7.088414 5.475383 6.285017 5.297786 38 H 6.834359 0.957001 2.221148 2.793573 4.542032 39 H 3.613544 5.136393 3.159340 4.517091 5.602472 40 H 5.969010 5.096926 5.355462 6.264279 3.169033 41 C 7.010782 5.567816 6.029499 6.970202 4.129563 42 Cl 7.944037 4.708202 5.628298 6.455378 4.719779 43 Cl 7.348100 6.620811 6.702618 7.955927 5.469837 44 Cl 7.963799 6.840577 7.514389 8.221530 4.653092 26 27 28 29 30 26 H 0.000000 27 H 4.294918 0.000000 28 H 4.000350 2.539533 0.000000 29 H 5.702055 2.876842 3.013383 0.000000 30 H 3.853085 4.859131 4.253484 4.024748 0.000000 31 H 7.021289 4.796497 3.616161 2.443925 5.018417 32 H 6.827622 6.740860 4.641031 4.978998 4.645202 33 H 7.537623 6.468967 4.488760 4.511401 5.536197 34 H 3.442745 5.783257 4.057536 5.567754 2.951416 35 H 2.757932 3.439742 3.324514 5.720051 5.746430 36 H 6.897797 3.183860 3.391805 2.152262 6.020153 37 H 5.556658 4.727722 4.860376 3.001726 2.339583 38 H 2.441403 4.606820 5.325796 6.895213 5.898669 39 H 4.438740 4.257652 5.518269 4.576903 3.542821 40 H 2.466724 6.416751 5.345529 7.090066 4.111819 41 C 3.213825 7.363096 6.343233 8.163150 5.099666 42 Cl 3.190351 7.403933 6.762691 8.785010 6.186408 43 Cl 4.274820 8.353685 7.564109 8.897843 5.303451 44 Cl 4.562616 8.408836 6.932160 9.022218 6.123739 31 32 33 34 35 31 H 0.000000 32 H 3.423110 0.000000 33 H 2.353973 1.681481 0.000000 34 H 5.726074 4.012632 5.246410 0.000000 35 H 6.919005 7.467919 7.653063 5.079280 0.000000 36 H 2.788904 5.921869 4.919355 6.970151 6.016446 37 H 4.391807 5.321763 5.667565 5.099789 6.883265 38 H 8.604852 9.028937 9.494836 5.868138 2.706896 39 H 6.750035 7.789937 8.194866 5.951905 5.893911 40 H 7.824043 6.474073 7.639125 2.462889 4.732251 41 C 8.887719 7.386587 8.608022 3.401065 5.366467 42 Cl 9.772948 8.700686 9.738631 4.749447 4.874763 43 Cl 9.732303 8.131459 9.488365 4.292189 6.789410 44 Cl 9.313702 7.304145 8.601957 3.711234 6.205811 36 37 38 39 40 36 H 0.000000 37 H 5.141604 0.000000 38 H 7.711558 7.092396 0.000000 39 H 6.321084 3.200435 5.003005 0.000000 40 H 8.480193 6.375251 4.557777 5.981752 0.000000 41 C 9.525882 7.371435 4.923805 6.785889 1.082141 42 Cl 9.946198 8.283788 3.985915 7.086336 2.382846 43 Cl 10.515519 7.509808 5.848652 6.834480 2.341006 44 Cl 10.230846 8.445655 6.314549 8.318873 2.342302 41 42 43 44 41 C 0.000000 42 Cl 1.765546 0.000000 43 Cl 1.763334 2.877498 0.000000 44 Cl 1.763369 2.881505 2.889147 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.858713 -2.531009 -0.548441 2 6 0 -1.183806 0.927878 1.781792 3 6 0 -0.313004 3.418701 -0.475425 4 6 0 -1.411139 -0.811542 0.039881 5 6 0 0.024782 -0.458744 -0.406680 6 6 0 0.320416 0.990263 -0.028777 7 6 0 -0.621722 1.951926 -0.785924 8 6 0 -2.037710 1.577486 -0.325310 9 6 0 -2.346962 0.139091 -0.722054 10 6 0 -3.805613 -0.243324 -0.562458 11 6 0 -1.477928 -0.555797 1.555272 12 7 0 -3.910802 -1.675196 -0.741825 13 7 0 -1.653925 -2.201973 -0.253997 14 7 0 -3.191261 -3.861795 -0.680556 15 8 0 0.130660 1.206009 1.369484 16 8 0 -2.099052 1.744360 1.092515 17 8 0 -1.293505 1.208782 3.114708 18 8 0 0.967930 -1.325786 0.183259 19 8 0 -0.534554 1.762397 -2.179429 20 8 0 -4.542983 0.427351 -1.559967 21 8 0 -2.735828 -0.920041 2.064971 22 8 0 0.871741 3.826033 -1.139981 23 1 0 -0.247595 3.589349 0.597323 24 1 0 -1.119711 4.031209 -0.879250 25 1 0 0.059943 -0.546559 -1.495054 26 1 0 1.362533 1.219395 -0.230456 27 1 0 -2.771707 2.263147 -0.745197 28 1 0 -2.128253 0.038198 -1.786731 29 1 0 -4.178265 0.041488 0.421870 30 1 0 -0.683360 -1.126501 2.040525 31 1 0 -4.828889 -2.068166 -0.626377 32 1 0 -2.387679 -4.466621 -0.701153 33 1 0 -3.871989 -4.078913 -1.389547 34 1 0 0.881784 -2.189614 -0.224639 35 1 0 0.198045 2.309724 -2.480198 36 1 0 -5.431121 0.584490 -1.241779 37 1 0 -2.770095 -0.644813 2.982419 38 1 0 1.628311 3.619264 -0.591619 39 1 0 -1.251893 2.161647 3.230663 40 1 0 2.855934 -0.732022 -0.014917 41 6 0 3.935754 -0.699975 -0.078071 42 17 0 4.496721 0.853808 -0.701149 43 17 0 4.593354 -0.949790 1.538871 44 17 0 4.469604 -1.991931 -1.152931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2423259 0.1099192 0.0958950 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3335.0078916978 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3334.9644343995 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68471 LenP2D= 140067. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.30D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999531 0.002240 -0.000600 -0.030522 Ang= 3.51 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27651888. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3028 2814. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1862 891. Error on total polarization charges = 0.01194 SCF Done: E(RwB97XD) = -2614.94838580 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68471 LenP2D= 140067. 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 -0.001092117 -0.000017361 -0.000128760 2 6 0.000901805 0.000084552 -0.001268264 3 6 -0.000485645 -0.000248647 0.000179913 4 6 0.002115764 -0.000539164 0.001229603 5 6 0.006227999 0.002765741 -0.001933038 6 6 0.001422089 -0.001733396 -0.000987686 7 6 0.000270627 0.000822092 0.000207452 8 6 0.000129235 -0.000009464 -0.000193738 9 6 -0.000203398 -0.000101019 0.000008756 10 6 0.000483184 -0.000155258 0.000090119 11 6 -0.000084033 -0.000220552 0.000252245 12 7 0.000293971 0.000338124 -0.000406996 13 7 0.000713537 0.001263273 0.000103364 14 7 0.000260174 -0.000006190 0.000037514 15 8 -0.000505505 -0.000342312 0.001425509 16 8 -0.000238105 -0.000054520 0.000228707 17 8 -0.000110382 0.000249434 0.000391557 18 8 -0.007276880 -0.000491666 0.001579157 19 8 0.000175030 -0.000603482 -0.000037533 20 8 -0.000175178 0.000056714 -0.000005950 21 8 -0.000078349 0.000077900 0.000094822 22 8 0.000368228 -0.000245928 0.000160649 23 1 0.000041003 0.000027078 -0.000004715 24 1 0.000181325 -0.000045120 0.000040580 25 1 -0.001339465 -0.000906015 0.000169517 26 1 -0.002474642 -0.000234459 0.001665928 27 1 -0.000084204 -0.000047338 0.000039486 28 1 0.000035434 0.000089268 0.000003865 29 1 -0.000074926 -0.000014302 -0.000023421 30 1 0.000061244 0.000148041 0.000212911 31 1 -0.000026610 -0.000039456 0.000006636 32 1 -0.000040527 -0.000026218 -0.000018302 33 1 -0.000025051 -0.000001150 0.000042676 34 1 0.002323475 0.000854362 -0.004139702 35 1 -0.000118853 0.000110333 0.000017796 36 1 -0.000016823 0.000020341 -0.000039614 37 1 0.000014401 -0.000004684 0.000000669 38 1 -0.000270053 -0.000003651 0.000252178 39 1 -0.000025825 -0.000011408 -0.000084673 40 1 0.000086369 0.002182688 -0.001681436 41 6 -0.006233382 -0.005571175 0.006964954 42 17 -0.001129259 0.004932971 -0.003822253 43 17 0.001639242 -0.004070309 -0.002923899 44 17 0.004365078 0.001721334 0.002293417 ------------------------------------------------------------------- Cartesian Forces: Max 0.007276880 RMS 0.001709704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010483041 RMS 0.001275658 Search for a local minimum. Step number 2 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.93D-03 DEPred=-1.65D-02 R= 2.38D-01 Trust test= 2.38D-01 RLast= 3.31D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00359 0.00443 0.00985 0.01167 Eigenvalues --- 0.01224 0.01239 0.01279 0.01439 0.01448 Eigenvalues --- 0.01558 0.01572 0.01621 0.01656 0.01984 Eigenvalues --- 0.02111 0.02133 0.02297 0.02428 0.02842 Eigenvalues --- 0.03019 0.03172 0.03700 0.04137 0.04370 Eigenvalues --- 0.04496 0.04508 0.04761 0.04917 0.04980 Eigenvalues --- 0.04985 0.05028 0.05230 0.05260 0.05420 Eigenvalues --- 0.05598 0.05814 0.05916 0.05925 0.06114 Eigenvalues --- 0.06271 0.06289 0.06542 0.06927 0.07075 Eigenvalues --- 0.07524 0.07638 0.08117 0.08727 0.08981 Eigenvalues --- 0.09027 0.09969 0.10418 0.10995 0.11451 Eigenvalues --- 0.11456 0.11709 0.11834 0.12238 0.12559 Eigenvalues --- 0.13751 0.13831 0.15239 0.15280 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16493 0.17045 0.18378 0.18601 Eigenvalues --- 0.19517 0.22053 0.22147 0.23888 0.24998 Eigenvalues --- 0.25124 0.25737 0.26324 0.26684 0.27039 Eigenvalues --- 0.27317 0.28980 0.29089 0.29352 0.29539 Eigenvalues --- 0.29721 0.29787 0.30172 0.34461 0.34585 Eigenvalues --- 0.34633 0.34760 0.34768 0.34965 0.35019 Eigenvalues --- 0.35379 0.35439 0.36492 0.38124 0.39025 Eigenvalues --- 0.39062 0.40143 0.41293 0.42704 0.43981 Eigenvalues --- 0.44156 0.44746 0.44872 0.46551 0.46651 Eigenvalues --- 0.46773 0.48194 0.49492 0.51630 0.54912 Eigenvalues --- 0.55308 0.55462 0.55807 0.56134 0.56250 Eigenvalues --- 0.68718 RFO step: Lambda=-6.09034670D-03 EMin= 2.30685646D-03 Quartic linear search produced a step of -0.34453. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.03913778 RMS(Int)= 0.00851904 Iteration 2 RMS(Cart)= 0.04368268 RMS(Int)= 0.00181190 Iteration 3 RMS(Cart)= 0.00275375 RMS(Int)= 0.00038211 Iteration 4 RMS(Cart)= 0.00000401 RMS(Int)= 0.00038211 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58879 0.00020 -0.00001 0.00028 0.00027 2.58906 R2 2.42480 -0.00018 0.00003 -0.00024 -0.00021 2.42459 R3 2.60415 0.00021 -0.00012 0.00074 0.00062 2.60477 R4 2.89018 0.00019 0.00015 0.00073 0.00087 2.89105 R5 2.65584 0.00140 0.00008 0.00066 0.00074 2.65657 R6 2.65869 0.00008 -0.00006 0.00016 0.00009 2.65878 R7 2.58251 -0.00036 0.00002 -0.00044 -0.00042 2.58209 R8 2.89267 -0.00017 0.00003 -0.00038 -0.00035 2.89232 R9 2.67993 0.00018 0.00017 -0.00056 -0.00040 2.67953 R10 2.05641 -0.00002 0.00001 -0.00008 -0.00007 2.05633 R11 2.06060 -0.00006 0.00003 -0.00020 -0.00017 2.06042 R12 2.91885 -0.00002 -0.00117 0.00599 0.00483 2.92368 R13 2.90306 0.00005 -0.00044 0.00315 0.00270 2.90576 R14 2.90691 -0.00024 0.00024 -0.00151 -0.00127 2.90564 R15 2.72449 0.00008 -0.00031 0.00154 0.00123 2.72572 R16 2.88444 -0.00126 -0.00027 -0.00119 -0.00144 2.88299 R17 2.66533 -0.00102 -0.00229 0.00953 0.00724 2.67257 R18 2.06448 -0.00070 0.00035 -0.00258 -0.00223 2.06225 R19 2.91881 -0.00065 0.00013 -0.00250 -0.00237 2.91644 R20 2.69754 -0.00065 -0.00003 -0.00043 -0.00046 2.69708 R21 2.05206 0.00295 0.00252 -0.00756 -0.00505 2.04701 R22 2.90145 0.00033 0.00053 -0.00185 -0.00132 2.90013 R23 2.66269 -0.00038 0.00000 -0.00041 -0.00041 2.66228 R24 2.87960 0.00074 0.00072 -0.00276 -0.00204 2.87756 R25 2.70028 0.00013 -0.00008 0.00030 0.00023 2.70051 R26 2.05728 -0.00005 0.00001 -0.00014 -0.00013 2.05715 R27 2.86552 0.00016 -0.00003 0.00027 0.00024 2.86576 R28 2.06279 0.00006 -0.00002 0.00016 0.00014 2.06293 R29 2.73423 -0.00034 0.00037 -0.00211 -0.00174 2.73249 R30 2.66481 0.00009 -0.00001 0.00017 0.00015 2.66496 R31 2.06048 0.00003 0.00002 -0.00003 -0.00001 2.06047 R32 2.65557 -0.00011 0.00005 -0.00035 -0.00030 2.65527 R33 2.06362 -0.00003 -0.00003 0.00010 0.00007 2.06370 R34 1.89975 -0.00003 -0.00002 0.00006 0.00004 1.89979 R35 1.90101 -0.00000 0.00001 -0.00004 -0.00003 1.90099 R36 1.90216 -0.00001 -0.00000 -0.00000 -0.00000 1.90215 R37 1.81564 0.00006 -0.00002 0.00013 0.00011 1.81576 R38 1.81256 -0.00064 0.00054 -0.00309 -0.00255 1.81001 R39 3.75879 0.00168 -0.01899 0.08328 0.06428 3.82308 R40 1.81918 0.00013 -0.00003 0.00024 0.00021 1.81939 R41 1.80736 0.00003 0.00001 -0.00001 0.00000 1.80736 R42 1.81122 -0.00000 -0.00000 -0.00000 -0.00000 1.81122 R43 1.80847 0.00017 -0.00003 0.00029 0.00026 1.80873 R44 2.04495 0.00367 -0.00790 0.04136 0.03347 2.07842 R45 3.33640 0.00334 -0.00361 0.02191 0.01830 3.35470 R46 3.33222 0.00431 -0.00217 0.01688 0.01471 3.34693 R47 3.33228 0.00410 -0.00219 0.01666 0.01447 3.34675 A1 2.20593 0.00052 -0.00043 0.00302 0.00260 2.20853 A2 1.98714 -0.00022 0.00028 -0.00176 -0.00147 1.98567 A3 2.09003 -0.00030 0.00015 -0.00127 -0.00113 2.08890 A4 1.90540 0.00002 0.00015 0.00072 0.00087 1.90627 A5 1.94476 -0.00002 -0.00014 0.00144 0.00131 1.94607 A6 1.90543 0.00008 -0.00017 0.00076 0.00059 1.90602 A7 1.92822 0.00002 0.00026 -0.00276 -0.00250 1.92572 A8 1.89710 -0.00021 -0.00006 -0.00039 -0.00045 1.89664 A9 1.88214 0.00010 -0.00006 0.00021 0.00015 1.88229 A10 1.92693 -0.00062 -0.00045 0.00060 0.00015 1.92709 A11 1.94158 0.00017 0.00004 0.00012 0.00016 1.94175 A12 1.89012 -0.00006 0.00018 -0.00125 -0.00108 1.88904 A13 1.94625 0.00023 0.00019 -0.00034 -0.00015 1.94609 A14 1.85789 0.00030 0.00003 0.00058 0.00062 1.85850 A15 1.89807 -0.00002 0.00001 0.00027 0.00029 1.89835 A16 1.85623 -0.00054 -0.00054 0.00086 0.00031 1.85655 A17 1.86210 -0.00059 0.00003 -0.00299 -0.00296 1.85914 A18 1.89431 0.00094 -0.00025 0.00436 0.00411 1.89842 A19 1.93828 0.00019 -0.00009 -0.00052 -0.00061 1.93767 A20 1.97480 -0.00019 0.00097 -0.00580 -0.00482 1.96998 A21 1.93246 0.00017 -0.00020 0.00423 0.00402 1.93649 A22 1.90214 0.00137 0.00125 -0.00080 0.00043 1.90256 A23 1.93940 0.00259 0.00400 -0.00805 -0.00408 1.93532 A24 1.87506 -0.00070 0.00174 -0.00388 -0.00214 1.87292 A25 1.92890 -0.00422 -0.00417 -0.00016 -0.00433 1.92458 A26 1.89307 0.00028 -0.00219 0.00843 0.00626 1.89933 A27 1.92385 0.00075 -0.00064 0.00472 0.00413 1.92798 A28 1.93002 -0.00055 -0.00091 0.00291 0.00201 1.93203 A29 1.93933 -0.00019 0.00011 -0.00327 -0.00315 1.93618 A30 1.91793 0.00050 -0.00113 0.00586 0.00473 1.92266 A31 1.88072 0.00056 0.00006 0.00238 0.00244 1.88316 A32 1.94224 -0.00036 0.00142 -0.00616 -0.00474 1.93749 A33 1.85210 0.00005 0.00054 -0.00214 -0.00159 1.85050 A34 1.95427 -0.00074 -0.00015 -0.00132 -0.00148 1.95279 A35 1.93781 0.00067 0.00087 -0.00050 0.00036 1.93817 A36 1.89338 0.00008 -0.00035 0.00157 0.00122 1.89460 A37 1.83759 0.00019 -0.00013 0.00008 -0.00005 1.83753 A38 1.94262 0.00012 0.00029 -0.00214 -0.00185 1.94077 A39 1.89752 -0.00031 -0.00050 0.00234 0.00184 1.89936 A40 1.91693 -0.00002 0.00026 -0.00132 -0.00107 1.91586 A41 1.88471 -0.00009 -0.00009 0.00159 0.00150 1.88621 A42 1.93102 -0.00003 -0.00005 -0.00035 -0.00039 1.93063 A43 1.93892 0.00015 0.00004 -0.00076 -0.00071 1.93821 A44 1.93613 -0.00007 -0.00011 0.00052 0.00041 1.93654 A45 1.85480 0.00007 -0.00007 0.00040 0.00033 1.85513 A46 1.90854 -0.00025 -0.00015 0.00181 0.00166 1.91020 A47 1.95813 0.00016 -0.00052 0.00238 0.00186 1.95999 A48 1.88021 0.00011 -0.00008 0.00039 0.00031 1.88052 A49 1.98873 0.00001 0.00076 -0.00388 -0.00312 1.98561 A50 1.87604 -0.00001 -0.00009 -0.00021 -0.00030 1.87574 A51 1.84635 -0.00001 0.00005 -0.00048 -0.00043 1.84592 A52 1.88227 0.00003 -0.00005 -0.00012 -0.00017 1.88209 A53 1.88452 -0.00012 0.00006 -0.00068 -0.00063 1.88389 A54 1.93681 -0.00006 0.00004 -0.00034 -0.00030 1.93651 A55 1.92299 0.00013 0.00007 0.00003 0.00010 1.92309 A56 1.92363 0.00001 -0.00014 0.00127 0.00113 1.92476 A57 1.91308 0.00000 0.00003 -0.00019 -0.00016 1.91293 A58 1.87427 0.00021 0.00009 -0.00011 -0.00002 1.87425 A59 1.94967 0.00015 0.00020 -0.00115 -0.00096 1.94871 A60 1.87679 -0.00016 -0.00049 0.00295 0.00246 1.87925 A61 1.93166 -0.00021 -0.00005 -0.00004 -0.00009 1.93157 A62 1.89576 -0.00010 0.00024 -0.00189 -0.00165 1.89411 A63 1.93336 0.00010 0.00001 0.00028 0.00028 1.93364 A64 2.14706 -0.00035 0.00043 -0.00263 -0.00220 2.14486 A65 2.02745 0.00017 -0.00033 0.00189 0.00155 2.02901 A66 2.02528 0.00016 -0.00009 0.00089 0.00080 2.02607 A67 2.04002 -0.00022 -0.00029 0.00083 0.00053 2.04055 A68 1.97122 -0.00007 0.00011 -0.00073 -0.00061 1.97060 A69 2.02531 0.00001 -0.00001 0.00003 0.00002 2.02533 A70 1.97807 0.00002 -0.00003 0.00012 0.00010 1.97817 A71 1.96253 -0.00043 -0.00015 0.00043 0.00027 1.96280 A72 1.97188 -0.00008 -0.00014 0.00063 0.00049 1.97237 A73 1.89451 0.00010 -0.00004 0.00045 0.00042 1.89492 A74 1.89199 -0.00221 0.00642 -0.03939 -0.03501 1.85698 A75 1.99274 -0.00032 -0.02829 0.12372 0.09496 2.08770 A76 1.88780 0.00286 0.00787 -0.02326 -0.01466 1.87314 A77 1.85417 0.00008 -0.00004 0.00044 0.00040 1.85456 A78 1.90538 0.00003 0.00003 -0.00005 -0.00002 1.90537 A79 1.88048 0.00002 0.00000 0.00005 0.00005 1.88054 A80 1.90697 0.00059 0.00062 -0.00100 -0.00038 1.90659 A81 1.94304 -0.01048 -0.01117 0.01896 0.00834 1.95138 A82 1.89064 -0.00367 0.00689 -0.03506 -0.02965 1.86099 A83 1.89228 -0.00492 0.00632 -0.03913 -0.03232 1.85995 A84 1.90689 0.00802 0.00129 0.01112 0.01099 1.91788 A85 1.91079 0.00709 -0.00005 0.01082 0.01334 1.92413 A86 1.92010 0.00386 -0.00326 0.03319 0.02826 1.94836 A87 3.41883 -0.00305 -0.09552 -0.23909 -0.33413 3.08471 A88 3.13847 -0.00007 0.00108 0.01943 0.02015 3.15862 D1 -0.06054 -0.00003 -0.00008 0.00158 0.00150 -0.05904 D2 -2.75707 -0.00003 -0.00006 0.00090 0.00084 -2.75623 D3 3.06692 0.00001 -0.00007 0.00126 0.00120 3.06812 D4 0.37039 0.00001 -0.00004 0.00058 0.00054 0.37093 D5 0.12194 0.00009 -0.00016 0.00086 0.00070 0.12264 D6 -3.00476 0.00004 -0.00017 0.00119 0.00102 -3.00374 D7 2.96106 -0.00001 -0.00005 0.00065 0.00060 2.96166 D8 0.63487 0.00003 -0.00012 0.00121 0.00109 0.63596 D9 -0.19363 0.00004 -0.00005 0.00040 0.00036 -0.19328 D10 -2.51982 0.00007 -0.00012 0.00096 0.00084 -2.51898 D11 -1.11736 -0.00014 -0.00016 0.00082 0.00066 -1.11670 D12 3.04478 -0.00011 -0.00028 0.00166 0.00137 3.04616 D13 0.91996 -0.00022 -0.00008 0.00007 -0.00002 0.91995 D14 1.01717 -0.00011 0.00018 -0.00121 -0.00103 1.01614 D15 -1.10388 -0.00008 0.00006 -0.00038 -0.00031 -1.10419 D16 3.05449 -0.00019 0.00026 -0.00196 -0.00170 3.05279 D17 3.09417 0.00005 -0.00008 0.00043 0.00035 3.09452 D18 0.97312 0.00008 -0.00020 0.00126 0.00106 0.97419 D19 -1.15169 -0.00003 -0.00000 -0.00033 -0.00033 -1.15202 D20 1.10574 0.00017 0.00013 -0.00016 -0.00004 1.10571 D21 -1.03870 0.00016 0.00003 -0.00065 -0.00062 -1.03932 D22 -3.10059 0.00015 -0.00002 0.00094 0.00092 -3.09967 D23 -1.09229 0.00014 -0.00014 0.00121 0.00107 -1.09122 D24 1.02904 0.00017 0.00014 0.00120 0.00134 1.03038 D25 3.10006 -0.00001 0.00018 -0.00072 -0.00054 3.09953 D26 -2.98010 -0.00003 0.00013 -0.00010 0.00003 -2.98007 D27 1.22625 0.00002 0.00008 -0.00118 -0.00110 1.22515 D28 -0.86457 0.00006 -0.00017 0.00222 0.00205 -0.86252 D29 1.30122 -0.00017 0.00009 -0.00059 -0.00050 1.30071 D30 -2.93355 0.00003 0.00039 -0.00167 -0.00128 -2.93484 D31 -0.84947 0.00010 0.00007 0.00189 0.00196 -0.84750 D32 -0.86927 -0.00014 0.00014 -0.00068 -0.00053 -0.86981 D33 1.17914 0.00006 0.00045 -0.00176 -0.00131 1.17783 D34 -3.01996 0.00014 0.00013 0.00181 0.00194 -3.01802 D35 -2.95423 -0.00018 -0.00001 -0.00029 -0.00030 -2.95453 D36 -0.90581 0.00002 0.00029 -0.00137 -0.00108 -0.90690 D37 1.17827 0.00009 -0.00003 0.00220 0.00217 1.18044 D38 -1.51836 -0.00006 0.00047 -0.00121 -0.00074 -1.51910 D39 0.64946 -0.00012 0.00033 -0.00086 -0.00053 0.64893 D40 2.71709 0.00017 0.00047 -0.00037 0.00010 2.71719 D41 1.06670 0.00007 0.00084 -0.00786 -0.00701 1.05969 D42 -3.08681 -0.00261 -0.00094 -0.01381 -0.01475 -3.10156 D43 -0.98107 -0.00061 0.00181 -0.01527 -0.01347 -0.99453 D44 -1.00346 0.00042 0.00120 -0.00619 -0.00499 -1.00845 D45 1.12621 -0.00227 -0.00058 -0.01215 -0.01273 1.11348 D46 -3.05123 -0.00026 0.00217 -0.01360 -0.01144 -3.06268 D47 -3.08651 0.00005 0.00155 -0.01185 -0.01029 -3.09680 D48 -0.95683 -0.00264 -0.00023 -0.01780 -0.01804 -0.97487 D49 1.14891 -0.00063 0.00252 -0.01926 -0.01675 1.13216 D50 -1.08551 0.00071 0.00036 0.00332 0.00368 -1.08183 D51 2.97351 0.00076 -0.00013 0.00522 0.00509 2.97860 D52 0.94833 0.00061 0.00014 0.00425 0.00438 0.95272 D53 0.93388 -0.00021 0.00005 -0.00001 0.00003 0.93391 D54 -1.29028 -0.00016 -0.00045 0.00189 0.00144 -1.28885 D55 2.96772 -0.00030 -0.00018 0.00091 0.00073 2.96845 D56 3.11963 0.00001 0.00046 0.00073 0.00119 3.12082 D57 0.89548 0.00007 -0.00004 0.00263 0.00259 0.89807 D58 -1.12971 -0.00008 0.00024 0.00165 0.00189 -1.12782 D59 1.06440 -0.00085 -0.00090 0.00109 0.00019 1.06459 D60 -3.08651 -0.00066 -0.00063 -0.00043 -0.00106 -3.08756 D61 -0.96044 -0.00073 -0.00050 -0.00134 -0.00184 -0.96228 D62 -0.95136 0.00004 -0.00023 0.00205 0.00181 -0.94954 D63 1.18092 0.00023 0.00004 0.00053 0.00057 1.18149 D64 -2.97619 0.00016 0.00017 -0.00038 -0.00021 -2.97641 D65 3.12252 0.00002 -0.00129 0.00684 0.00555 3.12807 D66 -1.02838 0.00021 -0.00102 0.00532 0.00430 -1.02408 D67 1.09768 0.00014 -0.00089 0.00441 0.00352 1.10121 D68 -2.59252 0.00016 0.00018 -0.00163 -0.00144 -2.59396 D69 -0.53659 -0.00001 -0.00007 -0.00119 -0.00126 -0.53784 D70 1.65231 0.00023 0.00040 -0.00299 -0.00260 1.64971 D71 -1.10514 -0.00003 -0.00065 0.00372 0.00307 -1.10207 D72 0.98261 0.00019 -0.00109 0.00650 0.00540 0.98802 D73 3.02709 0.00045 -0.00106 0.00552 0.00446 3.03155 D74 3.04203 -0.00145 -0.00376 0.01440 0.01064 3.05267 D75 -1.15340 -0.00123 -0.00420 0.01718 0.01297 -1.14043 D76 0.89109 -0.00097 -0.00417 0.01620 0.01202 0.90311 D77 0.93118 0.00004 0.00089 0.00333 0.00423 0.93541 D78 3.01893 0.00026 0.00044 0.00610 0.00656 3.02549 D79 -1.21977 0.00052 0.00048 0.00513 0.00562 -1.21416 D80 1.24893 -0.00156 0.01465 -0.05311 -0.03767 1.21125 D81 -2.92890 0.00029 0.01087 -0.03038 -0.02034 -2.94924 D82 -2.92023 -0.00094 0.01606 -0.05964 -0.04274 -2.96297 D83 -0.81486 0.00091 0.01228 -0.03690 -0.02541 -0.84028 D84 -0.82778 -0.00281 0.01033 -0.04622 -0.03507 -0.86285 D85 1.27758 -0.00096 0.00655 -0.02348 -0.01774 1.25984 D86 -3.09925 0.00024 0.00040 0.00143 0.00183 -3.09741 D87 1.07634 -0.00029 -0.00048 0.00273 0.00226 1.07860 D88 -0.97662 -0.00009 0.00005 0.00099 0.00105 -0.97557 D89 1.06124 0.00045 0.00077 0.00215 0.00292 1.06416 D90 -1.04636 -0.00008 -0.00011 0.00345 0.00334 -1.04302 D91 -3.09932 0.00012 0.00042 0.00172 0.00213 -3.09718 D92 -0.96245 0.00025 -0.00070 0.00669 0.00599 -0.95646 D93 -3.07004 -0.00028 -0.00158 0.00799 0.00641 -3.06363 D94 1.16018 -0.00008 -0.00105 0.00626 0.00520 1.16539 D95 -1.04341 0.00021 0.00094 -0.00325 -0.00232 -1.04573 D96 1.07350 -0.00022 -0.00007 -0.00011 -0.00018 1.07331 D97 -3.12767 -0.00032 0.00191 -0.00722 -0.00532 -3.13299 D98 3.08238 0.00005 -0.00020 -0.00101 -0.00121 3.08117 D99 -1.08399 0.00016 -0.00005 -0.00174 -0.00179 -1.08578 D100 0.93915 0.00017 -0.00021 -0.00053 -0.00074 0.93841 D101 -1.08245 -0.00035 0.00001 -0.00284 -0.00282 -1.08527 D102 1.03436 -0.00024 0.00016 -0.00356 -0.00340 1.03096 D103 3.05751 -0.00023 0.00001 -0.00236 -0.00235 3.05515 D104 1.00077 -0.00026 0.00002 -0.00412 -0.00409 0.99668 D105 3.11759 -0.00015 0.00017 -0.00484 -0.00467 3.11291 D106 -1.14245 -0.00014 0.00001 -0.00364 -0.00362 -1.14608 D107 0.65248 -0.00054 -0.00034 -0.00226 -0.00260 0.64989 D108 -1.50520 0.00025 -0.00009 -0.00026 -0.00036 -1.50556 D109 2.76167 0.00014 0.00021 -0.00055 -0.00034 2.76132 D110 1.13519 0.00006 -0.00012 0.00114 0.00102 1.13621 D111 -2.94117 0.00009 -0.00035 0.00281 0.00246 -2.93871 D112 -0.90130 0.00007 0.00010 -0.00016 -0.00006 -0.90136 D113 -0.94875 0.00009 -0.00020 0.00049 0.00029 -0.94846 D114 1.25808 0.00012 -0.00043 0.00217 0.00173 1.25981 D115 -2.98524 0.00011 0.00002 -0.00081 -0.00079 -2.98603 D116 -3.00779 -0.00004 -0.00007 0.00014 0.00007 -3.00772 D117 -0.80096 -0.00001 -0.00031 0.00182 0.00151 -0.79945 D118 1.23891 -0.00003 0.00014 -0.00116 -0.00102 1.23790 D119 -1.05487 0.00003 -0.00010 -0.00038 -0.00048 -1.05535 D120 1.04823 0.00003 0.00019 -0.00144 -0.00126 1.04697 D121 -3.12726 0.00007 0.00004 -0.00100 -0.00096 -3.12822 D122 -0.78676 -0.00012 0.00038 -0.00332 -0.00294 -0.78970 D123 -2.86443 -0.00023 0.00029 -0.00291 -0.00262 -2.86705 D124 1.32176 -0.00012 0.00019 -0.00204 -0.00185 1.31991 D125 -2.96740 0.00007 0.00039 -0.00461 -0.00421 -2.97161 D126 1.23812 -0.00004 0.00031 -0.00420 -0.00389 1.23423 D127 -0.85888 0.00007 0.00021 -0.00333 -0.00312 -0.86200 D128 1.25877 0.00009 0.00004 -0.00188 -0.00184 1.25693 D129 -0.81890 -0.00002 -0.00005 -0.00147 -0.00152 -0.82042 D130 -2.91590 0.00009 -0.00014 -0.00060 -0.00075 -2.91665 D131 0.40579 -0.00005 0.00013 -0.00109 -0.00095 0.40484 D132 3.10282 -0.00004 0.00006 -0.00017 -0.00012 3.10271 D133 2.45878 -0.00010 0.00021 -0.00196 -0.00175 2.45703 D134 -1.12737 -0.00010 0.00013 -0.00105 -0.00092 -1.12828 D135 -1.71096 -0.00000 0.00021 -0.00136 -0.00115 -1.71211 D136 0.98608 0.00000 0.00013 -0.00044 -0.00031 0.98576 D137 -2.63479 0.00008 -0.00003 0.00053 0.00050 -2.63429 D138 1.59680 0.00004 -0.00004 0.00106 0.00102 1.59782 D139 -0.52294 -0.00007 0.00007 -0.00041 -0.00034 -0.52328 D140 -0.93398 0.00008 0.00027 -0.00160 -0.00132 -0.93530 D141 -3.02150 -0.00015 0.00006 -0.00066 -0.00060 -3.02210 D142 1.15787 0.00005 -0.00021 0.00155 0.00134 1.15921 D143 0.18760 0.00024 0.01062 0.01862 0.02656 0.21417 D144 2.35410 -0.00049 -0.01422 -0.03685 -0.05223 2.30188 D145 -1.93123 0.00142 0.01904 0.03369 0.05347 -1.87776 D146 2.29253 -0.00051 0.00699 0.02646 0.03282 2.32535 D147 -1.82415 -0.00123 -0.01785 -0.02900 -0.04597 -1.87012 D148 0.17370 0.00067 0.01541 0.04153 0.05973 0.23342 Item Value Threshold Converged? Maximum Force 0.010483 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.598956 0.001800 NO RMS Displacement 0.067747 0.001200 NO Predicted change in Energy=-1.778329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.021221 0.140424 0.712367 2 6 0 -0.825492 -1.326042 -1.091692 3 6 0 -3.282932 1.040339 -0.422858 4 6 0 0.763882 -0.390120 0.554068 5 6 0 -0.358257 -0.526288 1.610439 6 6 0 -1.711582 -0.456605 0.909615 7 6 0 -1.907014 0.918280 0.236331 8 6 0 -0.785343 1.021357 -0.806013 9 6 0 0.568919 0.982554 -0.110890 10 6 0 1.729745 1.355110 -1.012803 11 6 0 0.552170 -1.528239 -0.457899 12 7 0 2.954482 1.055890 -0.304766 13 7 0 2.040267 -0.517266 1.213731 14 7 0 4.296781 -0.063918 1.193135 15 8 0 -1.814475 -1.458682 -0.101445 16 8 0 -0.925795 -0.070045 -1.717767 17 8 0 -1.027772 -2.285595 -2.043185 18 8 0 -0.236644 -1.742888 2.321233 19 8 0 -1.761009 1.966316 1.166421 20 8 0 1.646797 2.737535 -1.278868 21 8 0 1.572325 -1.528965 -1.424138 22 8 0 -4.288752 1.216756 0.560900 23 1 0 -3.493099 0.182764 -1.058860 24 1 0 -3.288605 1.941749 -1.036245 25 1 0 -0.269422 0.323085 2.289854 26 1 0 -2.508140 -0.660432 1.614839 27 1 0 -0.893664 1.929004 -1.397188 28 1 0 0.553541 1.735797 0.679112 29 1 0 1.689469 0.799169 -1.949915 30 1 0 0.531617 -2.475694 0.084783 31 1 0 3.808417 1.224934 -0.807658 32 1 0 4.313789 -0.606663 2.039947 33 1 0 4.891369 0.747547 1.227527 34 1 0 0.548192 -1.661513 2.864211 35 1 0 -2.625332 2.088673 1.572522 36 1 0 2.031095 2.915937 -2.136312 37 1 0 1.343630 -2.179373 -2.089948 38 1 0 -4.584891 0.359406 0.866462 39 1 0 -1.824554 -2.066996 -2.533697 40 1 0 -1.742932 -2.351221 3.527012 41 6 0 -2.597812 -2.633395 4.158859 42 17 0 -4.024496 -1.631493 3.823881 43 17 0 -2.955448 -4.330356 3.799301 44 17 0 -2.077794 -2.417331 5.837975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.494702 0.000000 3 C 6.468457 3.476508 0.000000 4 C 2.324245 2.471959 4.401965 0.000000 5 C 3.559762 2.856471 3.891317 1.547144 0.000000 6 C 4.774387 2.355060 2.546658 2.501751 1.525615 7 C 5.011902 2.823175 1.530549 2.991078 2.524599 8 C 4.191832 2.365060 2.526879 2.498437 2.901181 9 C 2.720426 2.869838 3.864896 1.537664 2.469662 10 C 2.473780 3.704596 5.057079 2.536494 3.844582 11 C 3.201589 1.529879 4.615932 1.537600 2.472004 12 N 1.370070 4.536635 6.238552 2.761752 4.140717 13 N 1.283040 3.765855 5.782820 1.442387 2.431126 14 N 1.378386 5.749006 7.828338 3.605023 4.696520 15 O 5.157847 1.405798 2.916295 2.866958 2.433203 16 O 4.639912 1.406968 2.909611 2.849331 3.406936 17 O 5.465618 1.366382 4.332787 3.680839 4.110034 18 O 4.092554 3.488346 4.955428 2.440063 1.414261 19 O 5.139043 4.100473 2.387361 3.507540 2.894467 20 O 3.549513 4.760242 5.283508 3.731142 4.798007 21 O 3.074218 2.429244 5.583674 2.421539 3.733787 22 O 7.390341 4.603374 1.417948 5.302000 4.425893 23 H 6.750956 3.064915 1.088165 4.588204 4.177936 24 H 6.790900 4.092488 1.090328 4.938558 4.656510 25 H 3.653787 3.803115 4.117585 2.142272 1.091298 26 H 5.659475 3.255711 2.764984 3.450280 2.154069 27 H 4.793283 3.270061 2.729038 3.454445 3.919303 28 H 2.938667 3.796359 4.051732 2.139954 2.610704 29 H 3.048812 3.402660 5.207191 2.922508 4.315801 30 H 3.665524 2.132496 5.212578 2.150302 2.630530 31 H 2.026405 5.297288 7.104180 3.705656 5.125928 32 H 1.997834 6.061095 8.154030 3.854422 4.692435 33 H 2.032595 6.508536 8.344381 4.334049 5.415519 34 H 3.740760 4.201037 5.725587 2.645699 1.918940 35 H 6.034824 4.690175 2.347975 4.320698 3.461082 36 H 4.098634 5.219742 5.890050 4.446795 5.621037 37 H 4.006088 2.535701 5.877994 3.244743 4.395677 38 H 7.610823 4.561599 1.954766 5.410060 4.382053 39 H 6.236278 1.904342 4.029645 4.364196 4.658076 40 H 6.068580 4.819244 5.429157 4.355276 2.986797 41 C 7.151637 5.693732 5.912516 5.415514 3.993739 42 Cl 7.903374 5.872800 5.071823 5.929691 4.422908 43 Cl 8.076980 6.122453 6.839462 6.315886 5.099750 44 Cl 7.669023 7.125971 7.252991 6.332802 4.940133 6 7 8 9 10 6 C 0.000000 7 C 1.543313 0.000000 8 C 2.446564 1.534683 0.000000 9 C 2.883279 2.500987 1.522737 0.000000 10 C 4.338287 3.870035 2.545549 1.516497 0.000000 11 C 2.853606 3.537654 2.900098 2.534714 3.163590 12 N 5.053170 4.893451 3.773425 2.394552 1.445971 13 N 3.764643 4.312438 3.798789 2.483736 2.925691 14 N 6.027853 6.353523 5.567980 4.085650 3.670079 15 O 1.427231 2.402624 2.775990 3.411786 4.616220 16 O 2.769482 2.399599 1.429049 2.433966 3.095146 17 O 3.540032 4.029153 3.539110 4.118736 4.681914 18 O 2.413013 3.770778 4.209726 3.740614 4.957830 19 O 2.436994 1.408816 2.394862 2.833350 4.160282 20 O 5.125495 4.270256 3.013994 2.367689 1.410238 21 O 4.168982 4.566396 3.527722 3.006522 2.917510 22 O 3.092498 2.422212 3.765701 4.909493 6.222378 23 H 2.730841 2.175815 2.845894 4.247152 5.353000 24 H 3.467777 2.139096 2.677022 4.081278 5.052576 25 H 2.143082 2.693124 3.215299 2.627030 3.996159 26 H 1.083231 2.180360 3.414230 3.891765 5.378344 27 H 3.417816 2.171825 1.088597 2.165521 2.712818 28 H 3.160783 2.630346 2.123354 1.091657 2.095461 29 H 4.617471 4.210528 2.735430 2.161314 1.090354 30 H 3.128739 4.181979 3.841519 3.463980 4.161162 31 H 6.020547 5.818083 4.598269 3.322436 2.092823 32 H 6.132314 6.654087 6.062268 4.601713 4.454787 33 H 6.719376 6.872381 6.036167 4.531022 3.922254 34 H 3.221618 4.425960 4.737790 3.980295 5.052457 35 H 2.784390 1.916040 3.190948 3.776323 5.117491 36 H 5.887220 5.012861 3.645745 3.158840 1.946604 37 H 4.615153 5.057046 4.052862 3.809808 3.715090 38 H 2.987246 2.807211 4.203798 5.282545 6.663159 39 H 3.802962 4.073295 3.688195 4.571484 5.163038 40 H 3.231302 4.641674 5.573721 5.449132 6.812216 41 C 4.010162 5.336462 6.425902 6.429155 7.834667 42 Cl 3.901650 4.884218 6.242246 6.589015 8.088547 43 Cl 4.990333 6.429786 7.386414 7.479155 8.799540 44 Cl 5.316699 6.521801 7.591942 7.345291 8.698381 11 12 13 14 15 11 C 0.000000 12 N 3.531611 0.000000 13 N 2.455778 2.369903 0.000000 14 N 4.346523 2.302052 2.301696 0.000000 15 O 2.394349 5.395124 4.180309 6.400684 0.000000 16 O 2.428575 4.280287 4.194187 5.979021 2.308800 17 O 2.362824 5.481421 4.811169 6.615171 2.252341 18 O 2.896874 4.991225 2.813012 4.964221 2.905115 19 O 4.494566 5.022860 4.540937 6.389004 3.652526 20 O 4.479846 2.342402 4.118446 4.580541 5.565515 21 O 1.405110 3.137647 2.863714 4.052054 3.636602 22 O 5.657515 7.296554 6.594657 8.703518 3.703878 23 H 4.433158 6.549986 6.022694 8.112617 2.535501 24 H 5.208344 6.347909 6.285381 8.156648 3.822282 25 H 3.413585 4.202692 2.683076 4.711982 3.358600 26 H 3.796687 6.039113 4.568303 6.844020 2.015938 27 H 3.863318 4.094380 4.626995 6.133696 3.742092 28 H 3.456404 2.682314 2.751811 4.185097 4.052341 29 H 2.989379 2.091096 3.444520 4.173938 4.559863 30 H 1.092061 4.300478 2.717718 4.606687 2.563814 31 H 4.278485 1.005326 3.201191 2.429570 6.270362 32 H 4.608505 3.179540 2.420647 1.005958 6.547299 33 H 5.181555 2.488880 3.119091 1.006575 7.183450 34 H 3.324785 4.818395 2.501935 4.404171 3.797164 35 H 5.225053 5.977055 5.356068 7.259010 4.005419 36 H 4.975439 2.768931 4.796848 5.009799 6.169796 37 H 1.927166 4.030962 3.763270 4.896416 3.800943 38 H 5.630855 7.661528 6.691925 8.897753 3.452172 39 H 3.201252 6.128600 5.601938 7.441259 2.507189 40 H 4.671649 6.953893 4.798672 6.867085 3.737305 41 C 5.697211 8.022640 5.887577 7.933041 4.488181 42 Cl 6.268187 8.542475 6.695949 8.866891 4.508019 43 Cl 6.187002 8.987897 6.795734 8.808485 4.976360 44 Cl 6.880787 8.667199 6.477060 8.230935 6.022048 16 17 18 19 20 16 O 0.000000 17 O 2.241642 0.000000 18 O 4.425704 4.468620 0.000000 19 O 3.628069 5.377541 4.173185 0.000000 20 O 3.833193 5.741893 6.048328 4.264663 0.000000 21 O 2.907795 2.777808 4.164846 5.480794 4.269622 22 O 4.261180 5.448092 5.317692 2.705177 6.397519 23 H 2.662540 3.624848 5.073230 3.336625 5.744022 24 H 3.177209 4.898544 5.844970 2.680651 5.005031 25 H 4.080000 5.114248 2.066472 2.487396 4.715638 26 H 3.736126 4.267761 2.613503 2.767505 6.097804 27 H 2.024845 4.265928 5.266984 2.706616 2.668645 28 H 3.345823 5.107157 3.927112 2.376500 2.456089 29 H 2.765688 4.111918 5.330542 4.793702 2.051680 30 H 3.340716 2.645010 2.475669 5.114443 5.502811 31 H 4.991796 6.102382 5.912736 5.955261 2.680038 32 H 6.470056 6.929867 4.698572 6.654806 5.413968 33 H 6.571348 7.411730 5.804738 6.763376 4.557336 34 H 5.069510 5.191886 0.957817 4.623423 6.141959 35 H 4.286548 5.895741 4.576818 0.962780 5.177116 36 H 4.223088 6.035004 6.834984 5.117605 0.956412 37 H 3.120589 2.374241 4.705987 6.117962 4.992570 38 H 4.500183 5.302374 5.044130 3.262889 7.006559 39 H 2.336947 0.960858 5.118286 5.473803 6.058745 40 H 5.777472 5.616302 2.023085 4.920756 7.777029 41 C 6.625794 6.407132 3.121696 5.550880 8.742567 42 Cl 6.538343 6.620473 4.076540 5.012953 8.791473 43 Cl 7.260012 6.483180 4.033803 6.928695 9.844975 44 Cl 7.995379 7.951892 4.026435 6.414057 9.544353 21 22 23 24 25 21 O 0.000000 22 O 6.769903 0.000000 23 H 5.359288 2.079862 0.000000 24 H 5.985396 2.019104 1.770976 0.000000 25 H 4.540469 4.465752 4.650340 4.774774 0.000000 26 H 5.161389 2.793779 2.971496 3.795882 2.536692 27 H 4.247279 3.983469 3.149743 2.422021 4.069758 28 H 4.015004 4.871466 4.669878 4.212714 2.295106 29 H 2.389639 6.497515 5.294615 5.188594 4.694630 30 H 2.063059 6.090717 4.957182 5.946815 3.652009 31 H 3.600571 8.212013 7.379794 7.136792 5.199681 32 H 4.512888 8.917183 8.436427 8.588001 4.683238 33 H 4.819740 9.216245 8.708952 8.571042 5.286064 34 H 4.410936 6.081587 5.926540 6.551188 2.221938 35 H 6.299810 2.133210 3.362987 2.695771 3.030211 36 H 4.524911 7.078322 6.256825 5.518914 5.621940 37 H 0.958455 7.091151 5.480582 6.289002 5.295933 38 H 6.835503 0.957139 2.220378 2.793646 4.544297 39 H 3.613777 5.141190 3.165535 4.522814 5.603353 40 H 6.015058 5.292398 5.523982 6.453062 3.294496 41 C 7.055471 5.534280 5.996406 6.956885 4.201828 42 Cl 7.673110 4.339285 5.235940 6.077040 4.502687 43 Cl 7.458743 6.560136 6.652747 7.926714 5.581011 44 Cl 8.176237 6.778086 7.505326 8.229371 4.834175 26 27 28 29 30 26 H 0.000000 27 H 4.287659 0.000000 28 H 3.998924 2.538258 0.000000 29 H 5.697177 2.873084 3.013203 0.000000 30 H 3.856990 4.860970 4.253278 4.025587 0.000000 31 H 7.022961 4.790911 3.614648 2.444579 5.022800 32 H 6.835373 6.735063 4.634486 4.978195 4.649814 33 H 7.542224 6.461546 4.482649 4.511204 5.540992 34 H 3.450255 5.755891 4.039357 5.525693 2.896271 35 H 2.751927 3.441416 3.320834 5.717333 5.745707 36 H 6.889573 3.174045 3.391535 2.152245 6.020913 37 H 5.555967 4.729076 4.860092 3.001821 2.340220 38 H 2.431673 4.605747 5.322879 6.891514 5.901480 39 H 4.433517 4.257490 5.517130 4.572096 3.546126 40 H 2.664717 6.579462 5.485256 7.190484 4.127712 41 C 3.220662 7.388455 6.413229 8.214646 5.139678 42 Cl 2.849940 7.052574 6.495124 8.479047 5.954132 43 Cl 4.294217 8.392499 7.671167 8.996709 5.421903 44 Cl 4.594210 8.522932 7.126448 9.229809 6.317567 31 32 33 34 35 31 H 0.000000 32 H 3.423303 0.000000 33 H 2.354285 1.681521 0.000000 34 H 5.695899 3.996479 5.229292 0.000000 35 H 6.914075 7.458869 7.643195 5.079726 0.000000 36 H 2.789926 5.921195 4.919196 6.939545 6.010170 37 H 4.394172 5.324594 5.670887 5.044264 6.883500 38 H 8.602292 9.027561 9.491076 5.867167 2.707167 39 H 6.748805 7.792948 8.195857 5.910309 5.896768 40 H 7.899096 6.476010 7.674890 2.482790 4.930651 41 C 8.977347 7.507840 8.724180 3.538079 5.384035 42 Cl 9.537549 8.588346 9.586111 4.672402 4.567922 43 Cl 9.891167 8.354820 9.693898 4.502511 6.802313 44 Cl 9.595729 7.652181 8.935430 4.038605 6.228801 36 37 38 39 40 36 H 0.000000 37 H 5.141687 0.000000 38 H 7.702193 7.094584 0.000000 39 H 6.312968 3.201082 5.006793 0.000000 40 H 8.605781 6.411446 4.743707 6.067919 0.000000 41 C 9.583896 7.401939 4.872907 6.760847 1.099852 42 Cl 9.637075 8.005643 3.608884 6.741528 2.410741 43 Cl 10.611592 7.602109 5.766324 6.819720 2.336945 44 Cl 10.436282 8.637982 6.221876 8.382825 2.336034 41 42 43 44 41 C 0.000000 42 Cl 1.775231 0.000000 43 Cl 1.771119 2.902986 0.000000 44 Cl 1.771026 2.909255 2.930211 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.952421 -2.488839 -0.557962 2 6 0 -1.145645 0.894070 1.785930 3 6 0 -0.224223 3.375439 -0.467933 4 6 0 -1.441562 -0.824930 0.034344 5 6 0 0.002803 -0.508969 -0.421324 6 6 0 0.340573 0.929246 -0.040603 7 6 0 -0.580576 1.920590 -0.782585 8 6 0 -2.001034 1.585921 -0.307669 9 6 0 -2.356546 0.161135 -0.710566 10 6 0 -3.825401 -0.174298 -0.538189 11 6 0 -1.485024 -0.579164 1.551553 12 7 0 -3.979860 -1.599072 -0.730519 13 7 0 -1.734328 -2.203340 -0.273479 14 7 0 -3.329164 -3.807045 -0.700599 15 8 0 0.171879 1.138767 1.361049 16 8 0 -2.042398 1.743372 1.112077 17 8 0 -1.232534 1.168383 3.121670 18 8 0 0.925260 -1.402244 0.171355 19 8 0 -0.511696 1.733778 -2.177260 20 8 0 -4.550229 0.530818 -1.521146 21 8 0 -2.747932 -0.909352 2.071528 22 8 0 0.965164 3.750368 -1.142739 23 1 0 -0.142451 3.538377 0.604852 24 1 0 -1.016711 4.013313 -0.860229 25 1 0 0.027667 -0.600525 -1.508490 26 1 0 1.382945 1.136042 -0.250571 27 1 0 -2.718602 2.296171 -0.714712 28 1 0 -2.153064 0.062057 -1.778505 29 1 0 -4.177438 0.113657 0.452782 30 1 0 -0.703092 -1.178522 2.022668 31 1 0 -4.908873 -1.963440 -0.608649 32 1 0 -2.545387 -4.436630 -0.736219 33 1 0 -4.023593 -3.994490 -1.404749 34 1 0 0.766567 -2.258628 -0.227190 35 1 0 0.233326 2.261195 -2.483396 36 1 0 -5.429039 0.714842 -1.191672 37 1 0 -2.764402 -0.640884 2.991468 38 1 0 1.720646 3.518245 -0.602849 39 1 0 -1.162149 2.118806 3.244103 40 1 0 2.908863 -1.030394 0.030220 41 6 0 3.972634 -0.770330 -0.071911 42 17 0 4.191973 0.889003 -0.663475 43 17 0 4.691670 -0.935905 1.538193 44 17 0 4.667338 -1.926824 -1.219274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2462739 0.1089950 0.0958990 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3336.7372184042 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3336.6936931687 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68448 LenP2D= 140032. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.50D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.004308 -0.002184 0.002284 Ang= -0.61 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27560883. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3030 2988. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3012 2945. Error on total polarization charges = 0.01197 SCF Done: E(RwB97XD) = -2614.94917098 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68448 LenP2D= 140032. 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 0.000102448 0.000055155 -0.000079205 2 6 -0.000157079 0.000316180 -0.000573966 3 6 -0.000239919 0.000009300 0.000110707 4 6 0.001283940 0.000880436 0.000928218 5 6 0.004940033 0.000375238 -0.003870663 6 6 0.002175469 -0.001146499 -0.001980113 7 6 0.000148765 0.000067007 -0.000224814 8 6 -0.000021691 0.000198397 -0.000168974 9 6 -0.000169200 -0.000175559 0.000214486 10 6 0.000174966 -0.000103606 0.000130253 11 6 0.000242853 -0.000220931 0.000097409 12 7 0.000009548 -0.000088150 -0.000110802 13 7 -0.000562856 0.000513862 0.000137367 14 7 0.000052213 -0.000047701 0.000091808 15 8 -0.000109062 -0.000566423 0.000784527 16 8 -0.000013969 -0.000032302 0.000111674 17 8 0.000107293 0.000096952 0.000177355 18 8 -0.006359963 0.003439709 0.001705322 19 8 0.000070271 -0.000181537 -0.000093512 20 8 -0.000097907 0.000095810 -0.000028007 21 8 0.000133269 -0.000035560 -0.000118402 22 8 0.000172229 -0.000332505 0.000297624 23 1 0.000102313 -0.000004797 -0.000033157 24 1 -0.000000303 0.000035869 -0.000040932 25 1 -0.001621259 -0.000714556 0.001022676 26 1 -0.002771515 -0.000856799 0.003190838 27 1 0.000022325 -0.000035496 -0.000101677 28 1 0.000056809 -0.000023946 0.000074559 29 1 0.000001666 -0.000006959 -0.000025874 30 1 -0.000146706 0.000131917 -0.000098088 31 1 -0.000019612 -0.000165709 0.000157569 32 1 0.000029711 -0.000036676 0.000002061 33 1 -0.000032436 0.000031563 0.000013104 34 1 0.003706878 -0.001720941 -0.001770733 35 1 -0.000019738 0.000009492 -0.000057771 36 1 -0.000011403 -0.000005186 -0.000026231 37 1 0.000030131 -0.000001027 0.000003682 38 1 -0.000212563 0.000166036 0.000102839 39 1 0.000031559 0.000031601 0.000031339 40 1 -0.010818406 0.003006624 0.001566769 41 6 0.005844577 -0.001962501 -0.002020178 42 17 0.004707264 0.000049313 -0.001130787 43 17 0.000129909 0.000088565 0.001628408 44 17 -0.000890854 -0.001133659 -0.000026708 ------------------------------------------------------------------- Cartesian Forces: Max 0.010818406 RMS 0.001634358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008919878 RMS 0.000988894 Search for a local minimum. Step number 3 out of a maximum of 264 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= -7.85D-04 DEPred=-1.78D-04 R= 4.42D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1756D+00 Trust test= 4.42D+00 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00359 0.00449 0.00985 0.01085 Eigenvalues --- 0.01195 0.01239 0.01280 0.01439 0.01448 Eigenvalues --- 0.01558 0.01572 0.01621 0.01656 0.01984 Eigenvalues --- 0.02059 0.02113 0.02133 0.02429 0.02722 Eigenvalues --- 0.03024 0.03172 0.03699 0.04140 0.04372 Eigenvalues --- 0.04499 0.04513 0.04769 0.04915 0.04947 Eigenvalues --- 0.04985 0.05014 0.05233 0.05261 0.05418 Eigenvalues --- 0.05597 0.05789 0.05826 0.05923 0.06116 Eigenvalues --- 0.06253 0.06272 0.06530 0.06918 0.07065 Eigenvalues --- 0.07518 0.07633 0.08105 0.08744 0.09015 Eigenvalues --- 0.09964 0.10398 0.10420 0.10838 0.10999 Eigenvalues --- 0.11442 0.11449 0.12017 0.12103 0.12536 Eigenvalues --- 0.13697 0.13832 0.15234 0.15273 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16196 0.17016 0.18390 0.18592 Eigenvalues --- 0.22040 0.22144 0.22569 0.23609 0.24186 Eigenvalues --- 0.24999 0.25139 0.25876 0.26352 0.26740 Eigenvalues --- 0.27050 0.27428 0.29352 0.29501 0.29539 Eigenvalues --- 0.29725 0.29786 0.31480 0.34467 0.34586 Eigenvalues --- 0.34633 0.34760 0.34768 0.34965 0.34983 Eigenvalues --- 0.35019 0.35438 0.36502 0.38991 0.39045 Eigenvalues --- 0.40099 0.41197 0.42697 0.43981 0.44155 Eigenvalues --- 0.44209 0.44744 0.46551 0.46651 0.46771 Eigenvalues --- 0.48122 0.49021 0.49496 0.51627 0.54913 Eigenvalues --- 0.55308 0.55807 0.56124 0.56250 0.56355 Eigenvalues --- 0.68713 RFO step: Lambda=-1.91471321D-03 EMin= 2.30596014D-03 Quartic linear search produced a step of -0.26626. Iteration 1 RMS(Cart)= 0.04141142 RMS(Int)= 0.00178645 Iteration 2 RMS(Cart)= 0.00264650 RMS(Int)= 0.00011130 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00011124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58906 -0.00012 -0.00007 0.00004 -0.00003 2.58903 R2 2.42459 -0.00009 0.00006 -0.00016 -0.00010 2.42450 R3 2.60477 0.00009 -0.00017 0.00028 0.00011 2.60488 R4 2.89105 0.00017 -0.00023 0.00302 0.00280 2.89385 R5 2.65657 0.00097 -0.00020 0.00225 0.00206 2.65863 R6 2.65878 -0.00007 -0.00002 -0.00032 -0.00035 2.65844 R7 2.58209 -0.00025 0.00011 -0.00060 -0.00048 2.58160 R8 2.89232 -0.00004 0.00009 -0.00028 -0.00019 2.89213 R9 2.67953 0.00029 0.00011 0.00061 0.00072 2.68025 R10 2.05633 0.00001 0.00002 -0.00001 0.00001 2.05634 R11 2.06042 0.00005 0.00005 0.00004 0.00009 2.06051 R12 2.92368 -0.00096 -0.00129 -0.00150 -0.00280 2.92087 R13 2.90576 -0.00039 -0.00072 0.00046 -0.00027 2.90550 R14 2.90564 0.00014 0.00034 -0.00013 0.00021 2.90585 R15 2.72572 -0.00042 -0.00033 -0.00074 -0.00107 2.72465 R16 2.88299 -0.00116 0.00038 -0.00508 -0.00471 2.87828 R17 2.67257 -0.00186 -0.00193 -0.00371 -0.00564 2.66693 R18 2.06225 -0.00005 0.00059 -0.00083 -0.00024 2.06201 R19 2.91644 -0.00006 0.00063 -0.00201 -0.00137 2.91507 R20 2.69708 -0.00014 0.00012 -0.00049 -0.00037 2.69671 R21 2.04701 0.00428 0.00134 0.01154 0.01288 2.05990 R22 2.90013 0.00030 0.00035 0.00082 0.00119 2.90132 R23 2.66228 -0.00023 0.00011 -0.00066 -0.00055 2.66172 R24 2.87756 0.00083 0.00054 0.00139 0.00195 2.87950 R25 2.70051 -0.00006 -0.00006 -0.00021 -0.00027 2.70024 R26 2.05715 0.00002 0.00003 -0.00001 0.00002 2.05717 R27 2.86576 0.00010 -0.00006 0.00032 0.00025 2.86602 R28 2.06293 0.00004 -0.00004 0.00014 0.00010 2.06303 R29 2.73249 0.00013 0.00046 -0.00001 0.00045 2.73294 R30 2.66496 0.00011 -0.00004 0.00025 0.00021 2.66517 R31 2.06047 0.00003 0.00000 0.00008 0.00009 2.06056 R32 2.65527 0.00020 0.00008 0.00022 0.00030 2.65557 R33 2.06370 -0.00016 -0.00002 -0.00035 -0.00037 2.06333 R34 1.89979 -0.00012 -0.00001 -0.00021 -0.00022 1.89957 R35 1.90099 0.00002 0.00001 0.00003 0.00004 1.90102 R36 1.90215 0.00001 0.00000 0.00000 0.00001 1.90216 R37 1.81576 -0.00004 -0.00003 -0.00001 -0.00004 1.81572 R38 1.81001 0.00189 0.00068 0.00195 0.00263 1.81264 R39 3.82308 0.00076 -0.01712 0.02373 0.00662 3.82969 R40 1.81939 -0.00000 -0.00006 0.00008 0.00002 1.81941 R41 1.80736 0.00002 -0.00000 0.00004 0.00004 1.80740 R42 1.81122 -0.00001 0.00000 -0.00001 -0.00001 1.81120 R43 1.80873 -0.00005 -0.00007 0.00005 -0.00002 1.80871 R44 2.07842 -0.00774 -0.00891 -0.01082 -0.01973 2.05869 R45 3.35470 -0.00354 -0.00487 -0.00426 -0.00913 3.34557 R46 3.34693 -0.00044 -0.00392 0.00420 0.00028 3.34721 R47 3.34675 -0.00042 -0.00385 0.00400 0.00015 3.34690 A1 2.20853 -0.00015 -0.00069 0.00031 -0.00038 2.20814 A2 1.98567 0.00013 0.00039 0.00006 0.00045 1.98612 A3 2.08890 0.00002 0.00030 -0.00037 -0.00007 2.08883 A4 1.90627 -0.00019 -0.00023 0.00232 0.00207 1.90834 A5 1.94607 -0.00004 -0.00035 0.00079 0.00045 1.94652 A6 1.90602 -0.00006 -0.00016 -0.00087 -0.00102 1.90500 A7 1.92572 0.00029 0.00066 -0.00133 -0.00066 1.92506 A8 1.89664 -0.00004 0.00012 -0.00085 -0.00073 1.89591 A9 1.88229 0.00003 -0.00004 -0.00015 -0.00019 1.88210 A10 1.92709 -0.00041 -0.00004 -0.00241 -0.00245 1.92464 A11 1.94175 0.00003 -0.00004 0.00012 0.00007 1.94182 A12 1.88904 0.00008 0.00029 -0.00014 0.00015 1.88919 A13 1.94609 0.00020 0.00004 0.00106 0.00110 1.94720 A14 1.85850 0.00014 -0.00016 0.00109 0.00092 1.85943 A15 1.89835 -0.00003 -0.00008 0.00033 0.00025 1.89861 A16 1.85655 -0.00024 -0.00008 -0.00042 -0.00054 1.85600 A17 1.85914 -0.00021 0.00079 -0.00580 -0.00501 1.85413 A18 1.89842 0.00012 -0.00110 0.00213 0.00106 1.89948 A19 1.93767 0.00005 0.00016 -0.00121 -0.00104 1.93662 A20 1.96998 0.00018 0.00128 -0.00144 -0.00016 1.96982 A21 1.93649 0.00007 -0.00107 0.00622 0.00515 1.94164 A22 1.90256 0.00108 -0.00011 0.00868 0.00861 1.91118 A23 1.93532 0.00205 0.00109 0.01573 0.01689 1.95222 A24 1.87292 -0.00033 0.00057 0.00877 0.00927 1.88219 A25 1.92458 -0.00318 0.00115 -0.03470 -0.03358 1.89100 A26 1.89933 0.00032 -0.00167 0.00382 0.00194 1.90127 A27 1.92798 0.00013 -0.00110 -0.00107 -0.00247 1.92551 A28 1.93203 -0.00044 -0.00054 -0.00037 -0.00093 1.93110 A29 1.93618 -0.00006 0.00084 -0.00706 -0.00622 1.92995 A30 1.92266 -0.00005 -0.00126 -0.00083 -0.00207 1.92059 A31 1.88316 0.00026 -0.00065 0.00454 0.00389 1.88705 A32 1.93749 0.00015 0.00126 0.00167 0.00294 1.94043 A33 1.85050 0.00017 0.00042 0.00217 0.00256 1.85307 A34 1.95279 -0.00041 0.00039 -0.00296 -0.00257 1.95022 A35 1.93817 0.00060 -0.00010 0.00640 0.00631 1.94448 A36 1.89460 -0.00004 -0.00032 -0.00072 -0.00105 1.89356 A37 1.83753 0.00009 0.00001 -0.00008 -0.00007 1.83746 A38 1.94077 0.00011 0.00049 -0.00153 -0.00104 1.93973 A39 1.89936 -0.00034 -0.00049 -0.00096 -0.00146 1.89791 A40 1.91586 -0.00024 0.00028 -0.00178 -0.00150 1.91436 A41 1.88621 -0.00002 -0.00040 0.00151 0.00111 1.88732 A42 1.93063 0.00013 0.00010 0.00030 0.00040 1.93103 A43 1.93821 0.00016 0.00019 -0.00031 -0.00011 1.93809 A44 1.93654 0.00005 -0.00011 0.00045 0.00034 1.93688 A45 1.85513 -0.00006 -0.00009 -0.00007 -0.00016 1.85497 A46 1.91020 -0.00017 -0.00044 0.00196 0.00152 1.91171 A47 1.95999 -0.00016 -0.00050 -0.00136 -0.00186 1.95813 A48 1.88052 0.00008 -0.00008 -0.00022 -0.00030 1.88022 A49 1.98561 0.00028 0.00083 0.00030 0.00114 1.98675 A50 1.87574 -0.00002 0.00008 -0.00047 -0.00039 1.87535 A51 1.84592 -0.00001 0.00011 -0.00031 -0.00020 1.84572 A52 1.88209 -0.00000 0.00005 -0.00038 -0.00034 1.88175 A53 1.88389 -0.00007 0.00017 -0.00057 -0.00040 1.88349 A54 1.93651 0.00000 0.00008 -0.00024 -0.00016 1.93635 A55 1.92309 0.00013 -0.00003 0.00089 0.00086 1.92395 A56 1.92476 -0.00005 -0.00030 0.00053 0.00023 1.92499 A57 1.91293 -0.00002 0.00004 -0.00024 -0.00019 1.91273 A58 1.87425 0.00007 0.00001 -0.00047 -0.00047 1.87378 A59 1.94871 0.00032 0.00025 0.00087 0.00113 1.94984 A60 1.87925 -0.00037 -0.00065 -0.00067 -0.00133 1.87792 A61 1.93157 -0.00013 0.00002 0.00030 0.00032 1.93189 A62 1.89411 0.00006 0.00044 -0.00078 -0.00034 1.89377 A63 1.93364 0.00004 -0.00007 0.00066 0.00058 1.93423 A64 2.14486 -0.00002 0.00059 -0.00050 0.00009 2.14495 A65 2.02901 -0.00016 -0.00041 -0.00042 -0.00084 2.02817 A66 2.02607 0.00017 -0.00021 0.00122 0.00101 2.02708 A67 2.04055 0.00010 -0.00014 -0.00051 -0.00066 2.03989 A68 1.97060 0.00006 0.00016 0.00004 0.00021 1.97081 A69 2.02533 -0.00007 -0.00001 -0.00034 -0.00035 2.02498 A70 1.97817 0.00001 -0.00003 -0.00000 -0.00003 1.97814 A71 1.96280 -0.00040 -0.00007 -0.00105 -0.00112 1.96168 A72 1.97237 -0.00003 -0.00013 0.00022 0.00008 1.97245 A73 1.89492 -0.00007 -0.00011 -0.00007 -0.00018 1.89474 A74 1.85698 0.00038 0.00932 0.00659 0.01636 1.87333 A75 2.08770 -0.00056 -0.02528 0.00493 -0.02025 2.06746 A76 1.87314 0.00110 0.00390 0.02478 0.02858 1.90172 A77 1.85456 -0.00006 -0.00011 -0.00009 -0.00019 1.85437 A78 1.90537 -0.00001 0.00000 0.00003 0.00004 1.90540 A79 1.88054 0.00004 -0.00001 0.00023 0.00022 1.88075 A80 1.90659 0.00049 0.00010 0.00345 0.00355 1.91013 A81 1.95138 -0.00892 -0.00222 -0.06060 -0.06322 1.88815 A82 1.86099 0.00355 0.00789 0.01293 0.02101 1.88201 A83 1.85995 0.00352 0.00861 0.00685 0.01557 1.87552 A84 1.91788 0.00257 -0.00293 0.02115 0.01790 1.93579 A85 1.92413 0.00153 -0.00355 0.01281 0.00870 1.93282 A86 1.94836 -0.00240 -0.00752 0.00517 -0.00153 1.94684 A87 3.08471 0.00171 0.08896 0.02447 0.11308 3.19779 A88 3.15862 0.00011 -0.00536 0.02755 0.02215 3.18077 D1 -0.05904 0.00003 -0.00040 0.00310 0.00270 -0.05634 D2 -2.75623 -0.00000 -0.00022 0.00204 0.00182 -2.75441 D3 3.06812 0.00004 -0.00032 0.00287 0.00255 3.07066 D4 0.37093 0.00001 -0.00014 0.00181 0.00166 0.37260 D5 0.12264 -0.00003 -0.00019 0.00026 0.00008 0.12272 D6 -3.00374 -0.00004 -0.00027 0.00051 0.00024 -3.00351 D7 2.96166 0.00002 -0.00016 0.00128 0.00112 2.96278 D8 0.63596 0.00002 -0.00029 0.00159 0.00130 0.63726 D9 -0.19328 0.00003 -0.00009 0.00106 0.00097 -0.19231 D10 -2.51898 0.00003 -0.00022 0.00138 0.00115 -2.51783 D11 -1.11670 -0.00013 -0.00018 0.00054 0.00036 -1.11634 D12 3.04616 -0.00021 -0.00037 -0.00005 -0.00042 3.04573 D13 0.91995 -0.00021 0.00000 -0.00096 -0.00096 0.91899 D14 1.01614 0.00008 0.00027 0.00097 0.00124 1.01738 D15 -1.10419 -0.00000 0.00008 0.00038 0.00047 -1.10372 D16 3.05279 0.00000 0.00045 -0.00053 -0.00008 3.05271 D17 3.09452 0.00006 -0.00009 0.00072 0.00063 3.09514 D18 0.97419 -0.00002 -0.00028 0.00013 -0.00015 0.97404 D19 -1.15202 -0.00002 0.00009 -0.00078 -0.00069 -1.15271 D20 1.10571 0.00024 0.00001 0.00173 0.00175 1.10746 D21 -1.03932 0.00023 0.00017 0.00007 0.00024 -1.03908 D22 -3.09967 0.00004 -0.00024 0.00153 0.00129 -3.09839 D23 -1.09122 0.00008 -0.00028 0.00042 0.00014 -1.09108 D24 1.03038 0.00001 -0.00036 0.00298 0.00262 1.03300 D25 3.09953 0.00015 0.00014 0.00111 0.00125 3.10078 D26 -2.98007 -0.00007 -0.00001 0.00099 0.00097 -2.97910 D27 1.22515 0.00021 0.00029 -0.00081 -0.00051 1.22464 D28 -0.86252 -0.00013 -0.00055 0.00134 0.00080 -0.86172 D29 1.30071 -0.00015 0.00013 -0.00528 -0.00514 1.29558 D30 -2.93484 0.00009 0.00034 -0.00311 -0.00277 -2.93761 D31 -0.84750 0.00000 -0.00052 -0.00088 -0.00141 -0.84891 D32 -0.86981 -0.00013 0.00014 -0.00498 -0.00484 -0.87464 D33 1.17783 0.00010 0.00035 -0.00282 -0.00247 1.17536 D34 -3.01802 0.00002 -0.00052 -0.00059 -0.00111 -3.01913 D35 -2.95453 -0.00016 0.00008 -0.00537 -0.00529 -2.95982 D36 -0.90690 0.00007 0.00029 -0.00321 -0.00292 -0.90982 D37 1.18044 -0.00001 -0.00058 -0.00098 -0.00156 1.17888 D38 -1.51910 -0.00002 0.00020 -0.00190 -0.00170 -1.52080 D39 0.64893 -0.00013 0.00014 -0.00274 -0.00260 0.64633 D40 2.71719 0.00002 -0.00003 -0.00110 -0.00112 2.71607 D41 1.05969 0.00027 0.00187 -0.00967 -0.00781 1.05188 D42 -3.10156 -0.00166 0.00393 -0.03715 -0.03325 -3.13481 D43 -0.99453 -0.00051 0.00359 -0.02367 -0.02005 -1.01458 D44 -1.00845 0.00044 0.00133 -0.00519 -0.00387 -1.01232 D45 1.11348 -0.00150 0.00339 -0.03268 -0.02931 1.08417 D46 -3.06268 -0.00034 0.00305 -0.01920 -0.01611 -3.07879 D47 -3.09680 0.00041 0.00274 -0.01045 -0.00772 -3.10452 D48 -0.97487 -0.00153 0.00480 -0.03793 -0.03316 -1.00803 D49 1.13216 -0.00037 0.00446 -0.02445 -0.01996 1.11219 D50 -1.08183 0.00027 -0.00098 0.00793 0.00696 -1.07486 D51 2.97860 0.00016 -0.00135 0.00703 0.00568 2.98428 D52 0.95272 0.00021 -0.00117 0.00830 0.00714 0.95986 D53 0.93391 -0.00009 -0.00001 0.00020 0.00019 0.93410 D54 -1.28885 -0.00020 -0.00038 -0.00071 -0.00109 -1.28993 D55 2.96845 -0.00016 -0.00020 0.00057 0.00037 2.96882 D56 3.12082 0.00019 -0.00032 0.00641 0.00610 3.12693 D57 0.89807 0.00007 -0.00069 0.00551 0.00482 0.90289 D58 -1.12782 0.00012 -0.00050 0.00678 0.00628 -1.12154 D59 1.06459 -0.00058 -0.00005 -0.00438 -0.00446 1.06013 D60 -3.08756 -0.00023 0.00028 -0.00344 -0.00317 -3.09074 D61 -0.96228 -0.00022 0.00049 -0.00295 -0.00247 -0.96475 D62 -0.94954 -0.00020 -0.00048 0.00002 -0.00046 -0.95000 D63 1.18149 0.00016 -0.00015 0.00096 0.00082 1.18231 D64 -2.97641 0.00017 0.00006 0.00146 0.00152 -2.97489 D65 3.12807 -0.00053 -0.00148 -0.00190 -0.00339 3.12469 D66 -1.02408 -0.00017 -0.00115 -0.00096 -0.00210 -1.02618 D67 1.10121 -0.00016 -0.00094 -0.00046 -0.00140 1.09980 D68 -2.59396 -0.00001 0.00038 -0.00432 -0.00392 -2.59788 D69 -0.53784 -0.00012 0.00034 -0.00433 -0.00400 -0.54184 D70 1.64971 0.00014 0.00069 -0.00213 -0.00143 1.64828 D71 -1.10207 -0.00000 -0.00082 0.00605 0.00524 -1.09683 D72 0.98802 -0.00000 -0.00144 0.00689 0.00546 0.99347 D73 3.03155 0.00014 -0.00119 0.00476 0.00358 3.03513 D74 3.05267 -0.00123 -0.00283 0.00296 0.00017 3.05284 D75 -1.14043 -0.00123 -0.00345 0.00381 0.00039 -1.14004 D76 0.90311 -0.00109 -0.00320 0.00167 -0.00149 0.90162 D77 0.93541 0.00038 -0.00113 0.02348 0.02234 0.95774 D78 3.02549 0.00039 -0.00175 0.02433 0.02255 3.04804 D79 -1.21416 0.00053 -0.00150 0.02219 0.02068 -1.19348 D80 1.21125 -0.00167 0.01003 -0.07361 -0.06366 1.14760 D81 -2.94924 -0.00026 0.00542 -0.03127 -0.02562 -2.97486 D82 -2.96297 -0.00107 0.01138 -0.07543 -0.06436 -3.02733 D83 -0.84028 0.00034 0.00677 -0.03309 -0.02632 -0.86660 D84 -0.86285 -0.00264 0.00934 -0.09385 -0.08460 -0.94745 D85 1.25984 -0.00123 0.00472 -0.05152 -0.04656 1.21328 D86 -3.09741 0.00024 -0.00049 0.00504 0.00454 -3.09287 D87 1.07860 -0.00031 -0.00060 -0.00102 -0.00164 1.07696 D88 -0.97557 -0.00001 -0.00028 0.00096 0.00067 -0.97490 D89 1.06416 0.00042 -0.00078 0.01104 0.01027 1.07443 D90 -1.04302 -0.00014 -0.00089 0.00498 0.00410 -1.03892 D91 -3.09718 0.00016 -0.00057 0.00696 0.00640 -3.09078 D92 -0.95646 -0.00003 -0.00159 0.00488 0.00328 -0.95317 D93 -3.06363 -0.00058 -0.00171 -0.00118 -0.00289 -3.06652 D94 1.16539 -0.00028 -0.00139 0.00080 -0.00059 1.16480 D95 -1.04573 0.00014 0.00062 -0.00048 0.00018 -1.04555 D96 1.07331 -0.00027 0.00005 -0.00232 -0.00228 1.07104 D97 -3.13299 0.00013 0.00142 0.00308 0.00452 -3.12847 D98 3.08117 0.00003 0.00032 -0.00423 -0.00392 3.07725 D99 -1.08578 0.00007 0.00048 -0.00474 -0.00427 -1.09005 D100 0.93841 0.00005 0.00020 -0.00379 -0.00360 0.93482 D101 -1.08527 -0.00008 0.00075 -0.00431 -0.00356 -1.08883 D102 1.03096 -0.00004 0.00091 -0.00481 -0.00391 1.02705 D103 3.05515 -0.00006 0.00063 -0.00387 -0.00324 3.05192 D104 0.99668 -0.00007 0.00109 -0.00663 -0.00555 0.99114 D105 3.11291 -0.00003 0.00124 -0.00714 -0.00590 3.10702 D106 -1.14608 -0.00005 0.00096 -0.00619 -0.00522 -1.15130 D107 0.64989 -0.00035 0.00069 -0.00623 -0.00554 0.64434 D108 -1.50556 0.00011 0.00009 -0.00101 -0.00092 -1.50648 D109 2.76132 0.00015 0.00009 0.00052 0.00061 2.76194 D110 1.13621 0.00003 -0.00027 0.00158 0.00130 1.13751 D111 -2.93871 -0.00011 -0.00066 0.00158 0.00092 -2.93779 D112 -0.90136 0.00003 0.00002 0.00105 0.00107 -0.90029 D113 -0.94846 0.00011 -0.00008 0.00104 0.00095 -0.94751 D114 1.25981 -0.00003 -0.00046 0.00103 0.00057 1.26038 D115 -2.98603 0.00011 0.00021 0.00051 0.00072 -2.98531 D116 -3.00772 0.00005 -0.00002 0.00103 0.00101 -3.00671 D117 -0.79945 -0.00009 -0.00040 0.00103 0.00063 -0.79882 D118 1.23790 0.00005 0.00027 0.00051 0.00078 1.23868 D119 -1.05535 0.00009 0.00013 -0.00089 -0.00076 -1.05611 D120 1.04697 -0.00013 0.00034 -0.00229 -0.00196 1.04501 D121 -3.12822 -0.00002 0.00026 -0.00197 -0.00172 -3.12993 D122 -0.78970 0.00002 0.00078 -0.00259 -0.00181 -0.79151 D123 -2.86705 -0.00010 0.00070 -0.00312 -0.00242 -2.86947 D124 1.31991 -0.00004 0.00049 -0.00233 -0.00183 1.31808 D125 -2.97161 0.00016 0.00112 -0.00438 -0.00325 -2.97486 D126 1.23423 0.00004 0.00104 -0.00490 -0.00387 1.23036 D127 -0.86200 0.00010 0.00083 -0.00411 -0.00328 -0.86528 D128 1.25693 0.00004 0.00049 -0.00376 -0.00327 1.25366 D129 -0.82042 -0.00008 0.00040 -0.00429 -0.00388 -0.82430 D130 -2.91665 -0.00002 0.00020 -0.00350 -0.00330 -2.91994 D131 0.40484 0.00000 0.00025 -0.00144 -0.00119 0.40365 D132 3.10271 -0.00004 0.00003 -0.00076 -0.00073 3.10197 D133 2.45703 -0.00000 0.00047 -0.00186 -0.00139 2.45564 D134 -1.12828 -0.00005 0.00024 -0.00118 -0.00094 -1.12922 D135 -1.71211 0.00003 0.00031 -0.00122 -0.00092 -1.71302 D136 0.98576 -0.00001 0.00008 -0.00055 -0.00047 0.98530 D137 -2.63429 0.00004 -0.00013 0.00107 0.00093 -2.63335 D138 1.59782 0.00001 -0.00027 0.00137 0.00110 1.59891 D139 -0.52328 -0.00001 0.00009 0.00029 0.00038 -0.52291 D140 -0.93530 0.00014 0.00035 -0.00056 -0.00020 -0.93551 D141 -3.02210 -0.00007 0.00016 -0.00073 -0.00057 -3.02267 D142 1.15921 -0.00009 -0.00036 -0.00038 -0.00074 1.15847 D143 0.21417 -0.00109 -0.00707 -0.04023 -0.04699 0.16717 D144 2.30188 -0.00061 0.01391 -0.02985 -0.01526 2.28662 D145 -1.87776 -0.00010 -0.01424 -0.01965 -0.03427 -1.91203 D146 2.32535 -0.00008 -0.00874 -0.01359 -0.02244 2.30291 D147 -1.87012 0.00041 0.01224 -0.00321 0.00929 -1.86083 D148 0.23342 0.00092 -0.01590 0.00699 -0.00971 0.22371 Item Value Threshold Converged? Maximum Force 0.008920 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.303288 0.001800 NO RMS Displacement 0.041823 0.001200 NO Predicted change in Energy=-1.139562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019950 0.151192 0.724007 2 6 0 -0.813567 -1.330334 -1.104661 3 6 0 -3.287958 1.029914 -0.422807 4 6 0 0.768242 -0.393476 0.549119 5 6 0 -0.361220 -0.542165 1.593759 6 6 0 -1.712730 -0.471000 0.895008 7 6 0 -1.908708 0.906483 0.228894 8 6 0 -0.785266 1.016139 -0.811794 9 6 0 0.567869 0.980070 -0.112088 10 6 0 1.731283 1.359832 -1.007865 11 6 0 0.565067 -1.528562 -0.468159 12 7 0 2.953990 1.066307 -0.293472 13 7 0 2.039786 -0.512922 1.218264 14 7 0 4.293405 -0.045163 1.213766 15 8 0 -1.806791 -1.471408 -0.118287 16 8 0 -0.918880 -0.073076 -1.726957 17 8 0 -1.008002 -2.287569 -2.059750 18 8 0 -0.281373 -1.771429 2.282408 19 8 0 -1.761929 1.948788 1.164839 20 8 0 1.641264 2.742037 -1.273351 21 8 0 1.588381 -1.521173 -1.431254 22 8 0 -4.287479 1.195445 0.569773 23 1 0 -3.498898 0.176770 -1.064493 24 1 0 -3.299252 1.936299 -1.028823 25 1 0 -0.280495 0.290588 2.294230 26 1 0 -2.512107 -0.682234 1.605349 27 1 0 -0.895250 1.924963 -1.400873 28 1 0 0.546720 1.730614 0.680420 29 1 0 1.698590 0.804504 -1.945688 30 1 0 0.546313 -2.477855 0.070974 31 1 0 3.810112 1.239400 -0.791004 32 1 0 4.308160 -0.588807 2.060066 33 1 0 4.881941 0.770467 1.253425 34 1 0 0.526694 -1.757618 2.799052 35 1 0 -2.626216 2.069258 1.571612 36 1 0 2.028088 2.923354 -2.129073 37 1 0 1.365053 -2.170327 -2.100092 38 1 0 -4.582398 0.336268 0.871321 39 1 0 -1.804177 -2.071059 -2.552129 40 1 0 -1.822527 -2.306646 3.484671 41 6 0 -2.603654 -2.598645 4.185668 42 17 0 -3.969226 -1.490037 3.984374 43 17 0 -3.078674 -4.262313 3.806259 44 17 0 -1.927680 -2.471371 5.817742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.498310 0.000000 3 C 6.471247 3.486876 0.000000 4 C 2.323238 2.472814 4.407203 0.000000 5 C 3.559427 2.847332 3.886357 1.545660 0.000000 6 C 4.776465 2.354915 2.543762 2.506167 1.523121 7 C 5.010716 2.825076 1.530451 2.993076 2.521142 8 C 4.193624 2.364848 2.532779 2.500497 2.897380 9 C 2.720072 2.869065 3.868647 1.537522 2.467857 10 C 2.474036 3.704406 5.063983 2.534904 3.842475 11 C 3.204572 1.531359 4.625328 1.537710 2.466271 12 N 1.370054 4.538325 6.243394 2.760149 4.139980 13 N 1.282988 3.769054 5.784316 1.441821 2.430366 14 N 1.378443 5.753949 7.830148 3.604143 4.696481 15 O 5.161367 1.406886 2.922875 2.870220 2.425752 16 O 4.644556 1.406783 2.920604 2.851238 3.399733 17 O 5.470032 1.366126 4.345512 3.680873 4.100353 18 O 4.125993 3.456882 4.919885 2.450456 1.411277 19 O 5.127578 4.099105 2.386151 3.502439 2.889776 20 O 3.550028 4.758031 5.286967 3.730283 4.797525 21 O 3.080801 2.431550 5.594970 2.422024 3.729625 22 O 7.383276 4.609919 1.418329 5.299567 4.413994 23 H 6.759790 3.079607 1.088168 4.597544 4.174709 24 H 6.796421 4.105517 1.090374 4.945934 4.653252 25 H 3.657590 3.803158 4.119918 2.147837 1.091170 26 H 5.663481 3.263315 2.765287 3.458279 2.155475 27 H 4.794806 3.269766 2.735466 3.456130 3.916596 28 H 2.934850 3.795563 4.051277 2.139643 2.612292 29 H 3.049603 3.402321 5.218777 2.919720 4.310919 30 H 3.668407 2.132650 5.220144 2.150002 2.624764 31 H 2.025787 5.299087 7.110700 3.703403 5.124557 32 H 1.998033 6.066090 8.153890 3.853846 4.692837 33 H 2.032437 6.512507 8.344119 4.332820 5.415678 34 H 3.763733 4.149439 5.718591 2.642238 1.928327 35 H 6.023005 4.690987 2.344322 4.316584 3.456910 36 H 4.099846 5.217115 5.895490 4.445368 5.619439 37 H 4.012937 2.538278 5.891123 3.245258 4.390383 38 H 7.606027 4.570137 1.957419 5.409777 4.371717 39 H 6.240486 1.903982 4.043718 4.364558 4.648445 40 H 6.091947 4.799287 5.343080 4.357725 2.970583 41 C 7.153294 5.727182 5.905316 5.427425 3.996951 42 Cl 7.884935 5.990155 5.122258 5.953740 4.430712 43 Cl 8.134649 6.151776 6.777645 6.354181 5.110696 44 Cl 7.569875 7.103723 7.283805 6.272482 4.900782 6 7 8 9 10 6 C 0.000000 7 C 1.542587 0.000000 8 C 2.446415 1.535311 0.000000 9 C 2.884610 2.501023 1.523766 0.000000 10 C 4.339827 3.871000 2.547467 1.516631 0.000000 11 C 2.857450 3.540465 2.901204 2.533778 3.161355 12 N 5.055103 4.893286 3.775342 2.394558 1.446211 13 N 3.766647 4.310936 3.800010 2.483022 2.925411 14 N 6.029643 6.351520 5.569753 4.085169 3.670711 15 O 1.427035 2.405262 2.777112 3.413032 4.617926 16 O 2.768256 2.400969 1.428904 2.434613 3.097368 17 O 3.539373 4.031269 3.538572 4.117550 4.681205 18 O 2.380079 3.746512 4.195060 3.745072 4.968046 19 O 2.435283 1.408523 2.393906 2.827882 4.155725 20 O 5.125882 4.269462 3.013272 2.367539 1.410346 21 O 4.172732 4.569381 3.529289 3.006303 2.915453 22 O 3.084177 2.420381 3.769134 4.907720 6.224264 23 H 2.729404 2.175783 2.851700 4.253347 5.362615 24 H 3.466016 2.139155 2.685875 4.087714 5.063501 25 H 2.142227 2.701114 3.229334 2.643004 4.011778 26 H 1.090050 2.186948 3.421846 3.898602 5.385656 27 H 3.417599 2.172680 1.088610 2.166681 2.715236 28 H 3.162004 2.629105 2.123997 1.091711 2.095465 29 H 4.618827 4.213289 2.738621 2.161352 1.090399 30 H 3.132056 4.183995 3.841923 3.462834 4.158833 31 H 6.022449 5.818586 4.600846 3.322698 2.093577 32 H 6.133706 6.651205 6.063531 4.601022 4.455299 33 H 6.720074 6.868849 6.036781 4.529876 3.922681 34 H 3.208705 4.431064 4.738477 3.996419 5.065782 35 H 2.783013 1.915660 3.190420 3.771386 5.113197 36 H 5.887311 5.012599 3.645224 3.158611 1.946741 37 H 4.618558 5.060479 4.054275 3.809549 3.713369 38 H 2.981147 2.808287 4.208719 5.282691 6.666453 39 H 3.801488 4.075632 3.687511 4.570536 5.162872 40 H 3.176162 4.575119 5.529595 5.427077 6.801140 41 C 4.018590 5.331504 6.430227 6.429344 7.837985 42 Cl 3.959089 4.908428 6.278673 6.593000 8.095678 43 Cl 4.971442 6.393967 7.378902 7.492216 8.827231 44 Cl 5.317988 6.530351 7.577505 7.300896 8.640315 11 12 13 14 15 11 C 0.000000 12 N 3.531403 0.000000 13 N 2.459745 2.369615 0.000000 14 N 4.350844 2.302425 2.301655 0.000000 15 O 2.398205 5.397751 4.183446 6.404758 0.000000 16 O 2.430043 4.283946 4.197796 5.984692 2.309012 17 O 2.363007 5.483211 4.814952 6.621873 2.252434 18 O 2.888090 5.015523 2.846756 5.005055 2.860114 19 O 4.491498 5.014513 4.529449 6.375367 3.653240 20 O 4.477114 2.343392 4.118462 4.581276 5.565642 21 O 1.405268 3.139185 2.870589 4.061020 3.640543 22 O 5.660805 7.293883 6.585843 8.693986 3.706662 23 H 4.447424 6.559383 6.030230 8.121557 2.544606 24 H 5.220399 6.356152 6.289150 8.161117 3.830010 25 H 3.413953 4.214242 2.680864 4.711761 3.354765 26 H 3.805878 6.044926 4.571459 6.846473 2.022668 27 H 3.863847 4.096373 4.627915 6.135134 3.743162 28 H 3.455691 2.680433 2.748086 4.180370 4.053380 29 H 2.985157 2.091504 3.444215 4.175781 4.561454 30 H 1.091867 4.300094 2.721708 4.611362 2.566292 31 H 4.277402 1.005209 3.200289 2.429563 6.273008 32 H 4.613654 3.179987 2.420725 1.005978 6.551094 33 H 5.185054 2.489459 3.118681 1.006579 7.186566 34 H 3.275455 4.840456 2.517460 4.430998 3.746723 35 H 5.223912 5.968513 5.344537 7.244306 4.007933 36 H 4.971783 2.770443 4.797165 5.011819 6.169562 37 H 1.927445 4.032914 3.770112 4.906447 3.804817 38 H 5.636328 7.660734 6.685418 8.890593 3.457023 39 H 3.201649 6.130640 5.605329 7.447599 2.506627 40 H 4.683042 6.961773 4.824055 6.904777 3.698537 41 C 5.730966 8.023838 5.892136 7.932332 4.519921 42 Cl 6.355025 8.530285 6.686878 8.833742 4.637704 43 Cl 6.246670 9.032996 6.852320 8.879917 4.980854 44 Cl 6.827534 8.584451 6.382124 8.110794 6.020879 16 17 18 19 20 16 O 0.000000 17 O 2.241132 0.000000 18 O 4.400662 4.432688 0.000000 19 O 3.627831 5.377091 4.157045 0.000000 20 O 3.832096 5.738813 6.058988 4.260956 0.000000 21 O 2.910461 2.779132 4.165320 5.477673 4.266461 22 O 4.269845 5.459006 5.271085 2.701857 6.398363 23 H 2.675402 3.642536 5.034848 3.335720 5.748520 24 H 3.192358 4.914641 5.815418 2.678745 5.011757 25 H 4.087754 5.112074 2.062051 2.493952 4.736074 26 H 3.743489 4.274621 2.573117 2.771118 6.104346 27 H 2.024611 4.265238 5.254209 2.708243 2.667916 28 H 3.346154 5.106025 3.939088 2.368992 2.457280 29 H 2.769321 4.110908 5.332211 4.791655 2.051672 30 H 3.341004 2.644256 2.464658 5.110743 5.500309 31 H 4.996196 6.104380 5.937273 5.947790 2.682253 32 H 6.475296 6.936876 4.744664 6.639789 5.414659 33 H 6.575999 7.417556 5.846354 6.748133 4.557815 34 H 5.041043 5.122899 0.959210 4.652514 6.170383 35 H 4.287791 5.898080 4.555699 0.962792 5.172797 36 H 4.221956 6.031283 6.843666 5.115063 0.956435 37 H 3.123145 2.376292 4.698525 6.115954 4.989099 38 H 4.509987 5.315261 4.993233 3.262119 7.008660 39 H 2.335936 0.960837 5.077545 5.475109 6.055761 40 H 5.741644 5.603964 2.026586 4.847062 7.754085 41 C 6.646510 6.453536 3.114430 5.523862 8.737455 42 Cl 6.628098 6.777635 4.071379 4.964620 8.776772 43 Cl 7.268487 6.526665 4.043701 6.876677 9.856023 44 Cl 7.980725 7.933125 3.962175 6.419874 9.497399 21 22 23 24 25 21 O 0.000000 22 O 6.775681 0.000000 23 H 5.375680 2.080957 0.000000 24 H 6.000418 2.020140 1.771178 0.000000 25 H 4.544711 4.455158 4.653180 4.781625 0.000000 26 H 5.170955 2.783889 2.973163 3.796732 2.530027 27 H 4.247964 3.990345 3.154094 2.432648 4.086917 28 H 4.014765 4.864989 4.671849 4.213706 2.315673 29 H 2.384441 6.504875 5.308901 5.205769 4.707206 30 H 2.063452 6.091590 4.969915 5.956734 3.645648 31 H 3.600941 8.211250 7.390914 7.147398 5.210757 32 H 4.522810 8.904466 8.443881 8.590117 4.678025 33 H 4.827696 9.204686 8.715715 8.573199 5.288129 34 H 4.367902 6.071780 5.905440 6.552519 2.258660 35 H 6.298509 2.127681 3.360377 2.689409 3.031212 36 H 4.520411 7.082078 6.262957 5.528597 5.641509 37 H 0.958447 7.099839 5.499031 6.306166 5.298490 38 H 6.843278 0.957128 2.224137 2.795909 4.531349 39 H 3.614995 5.155881 3.184004 4.540334 5.602337 40 H 6.034698 5.180468 5.447244 6.368275 3.246635 41 C 7.091115 5.505005 6.005712 6.945537 4.162004 42 Cl 7.759960 4.355754 5.337650 6.109074 4.431021 43 Cl 7.531719 6.459348 6.603505 7.864443 5.553823 44 Cl 8.112552 6.823149 7.539664 8.257373 4.770406 26 27 28 29 30 26 H 0.000000 27 H 4.295238 0.000000 28 H 4.004217 2.539454 0.000000 29 H 5.705280 2.877544 3.013458 0.000000 30 H 3.864259 4.860992 4.252368 4.021013 0.000000 31 H 7.028915 4.793993 3.613324 2.445599 5.021293 32 H 6.836047 6.735919 4.629424 4.979682 4.655800 33 H 7.543616 6.461741 4.477093 4.513226 5.545039 34 H 3.437396 5.763912 4.081270 5.518185 2.821619 35 H 2.754064 3.442779 3.313068 5.716200 5.743961 36 H 6.896343 3.173794 3.392688 2.152145 6.017385 37 H 5.565706 4.729616 4.859862 2.997449 2.340606 38 H 2.421208 4.613229 5.318693 6.899681 5.904534 39 H 4.440116 4.256728 5.516232 4.572309 3.545555 40 H 2.578001 6.529540 5.456797 7.180969 4.158610 41 C 3.215441 7.388580 6.399540 8.227044 5.183395 42 Cl 2.904393 7.079013 6.456196 8.517904 6.056448 43 Cl 4.240515 8.376392 7.670041 9.032153 5.502470 44 Cl 4.613764 8.514814 7.083178 9.173442 6.256678 31 32 33 34 35 31 H 0.000000 32 H 3.423302 0.000000 33 H 2.355506 1.681524 0.000000 34 H 5.714146 4.026376 5.267671 0.000000 35 H 6.906297 7.442409 7.626304 5.108074 0.000000 36 H 2.793160 5.923081 4.921452 6.960754 6.007253 37 H 4.395255 5.335729 5.680039 4.987463 6.883728 38 H 8.603093 9.017255 9.481996 5.848361 2.705608 39 H 6.751367 7.799364 8.201262 5.845198 5.901120 40 H 7.910909 6.524246 7.706944 2.508056 4.842958 41 C 8.979658 7.505385 8.716829 3.525494 5.350058 42 Cl 9.527443 8.545776 9.534732 4.657239 4.504850 43 Cl 9.942790 8.432624 9.757932 4.504069 6.729573 44 Cl 9.506188 7.519965 8.815523 3.955488 6.255788 36 37 38 39 40 36 H 0.000000 37 H 5.136735 0.000000 38 H 7.706745 7.105243 0.000000 39 H 6.309469 3.202844 5.023321 0.000000 40 H 8.584536 6.431860 4.629415 6.041423 0.000000 41 C 9.582352 7.446131 4.849128 6.805544 1.089413 42 Cl 9.634315 8.120224 3.660938 6.910202 2.350504 43 Cl 10.627371 7.681673 5.658798 6.845074 2.346477 44 Cl 10.387638 8.580490 6.276738 8.380349 2.341242 41 42 43 44 41 C 0.000000 42 Cl 1.770400 0.000000 43 Cl 1.771267 2.917246 0.000000 44 Cl 1.771103 2.914132 2.928878 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.936689 -2.498067 -0.550366 2 6 0 -1.174254 0.917592 1.786703 3 6 0 -0.217567 3.373937 -0.495714 4 6 0 -1.442600 -0.824023 0.051890 5 6 0 0.006883 -0.504181 -0.379118 6 6 0 0.338204 0.937992 -0.018201 7 6 0 -0.574781 1.914681 -0.787690 8 6 0 -2.001243 1.583750 -0.326311 9 6 0 -2.347946 0.152297 -0.716954 10 6 0 -3.818082 -0.186384 -0.561495 11 6 0 -1.509183 -0.560204 1.565336 12 7 0 -3.965021 -1.613570 -0.743363 13 7 0 -1.724037 -2.205380 -0.250587 14 7 0 -3.305714 -3.818915 -0.689243 15 8 0 0.149875 1.161436 1.378593 16 8 0 -2.062075 1.758000 1.090623 17 8 0 -1.280947 1.206764 3.117603 18 8 0 0.942440 -1.347553 0.257404 19 8 0 -0.488093 1.702984 -2.177513 20 8 0 -4.531365 0.508601 -1.560144 21 8 0 -2.778999 -0.886980 2.070869 22 8 0 0.983286 3.728701 -1.161863 23 1 0 -0.150221 3.557039 0.574823 24 1 0 -1.001855 4.007110 -0.911524 25 1 0 0.067023 -0.620850 -1.462365 26 1 0 1.390158 1.141115 -0.219052 27 1 0 -2.714944 2.287394 -0.751265 28 1 0 -2.129070 0.041100 -1.780703 29 1 0 -4.184273 0.109208 0.422120 30 1 0 -0.732642 -1.151553 2.054685 31 1 0 -4.893777 -1.981150 -0.630479 32 1 0 -2.518971 -4.445538 -0.708496 33 1 0 -3.988480 -4.014025 -1.402659 34 1 0 0.785987 -2.239037 -0.060185 35 1 0 0.259600 2.226633 -2.483640 36 1 0 -5.414892 0.693507 -1.243983 37 1 0 -2.809468 -0.608011 2.987312 38 1 0 1.732103 3.506150 -0.608837 39 1 0 -1.214224 2.158661 3.230066 40 1 0 2.914074 -0.918136 0.069485 41 6 0 3.983224 -0.753512 -0.059494 42 17 0 4.209971 0.820880 -0.836793 43 17 0 4.733569 -0.780481 1.544763 44 17 0 4.601077 -2.055896 -1.088502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2456759 0.1089911 0.0959125 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3336.1023345394 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3336.0587714807 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68452 LenP2D= 140049. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.58D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010509 0.000979 0.000204 Ang= 1.21 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27597267. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3022 3003. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3022 3003. Error on total polarization charges = 0.01197 SCF Done: E(RwB97XD) = -2614.95040649 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68452 LenP2D= 140049. 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 0.000358016 -0.000049695 -0.000032570 2 6 -0.000373505 0.000300353 -0.000346044 3 6 0.000122793 0.000117887 -0.000038048 4 6 -0.000066836 0.000329298 0.000986582 5 6 0.001503643 -0.000060435 -0.000905000 6 6 -0.000094581 0.000181100 -0.001494160 7 6 -0.000664821 -0.000482341 -0.000318836 8 6 -0.000048060 -0.000005368 0.000018304 9 6 -0.000357670 0.000133914 0.000337113 10 6 -0.000060024 -0.000024341 0.000008269 11 6 0.000323862 -0.000120589 0.000019602 12 7 -0.000104220 -0.000075825 -0.000006739 13 7 -0.000759502 -0.000372285 0.000019027 14 7 -0.000061071 0.000032274 -0.000008619 15 8 -0.000153438 0.000005067 0.000094910 16 8 0.000020034 -0.000010548 0.000182448 17 8 0.000181906 -0.000050411 0.000090652 18 8 -0.001187813 0.000808166 0.003177845 19 8 0.000036159 0.000115408 0.000126867 20 8 0.000057861 0.000001513 0.000033448 21 8 -0.000167375 -0.000041954 -0.000053142 22 8 0.000054803 0.000042089 -0.000037029 23 1 0.000059704 -0.000099174 -0.000045677 24 1 -0.000196379 0.000040722 -0.000028128 25 1 -0.000732718 -0.000005640 0.000376444 26 1 0.000456652 0.000087608 0.000150278 27 1 0.000061869 -0.000026312 -0.000031684 28 1 0.000000363 -0.000074707 0.000059158 29 1 0.000069119 0.000024779 0.000029465 30 1 -0.000055492 0.000006728 -0.000201695 31 1 0.000024132 -0.000068093 0.000036779 32 1 0.000004366 -0.000018660 -0.000009085 33 1 -0.000010886 0.000019845 0.000019874 34 1 0.002377665 -0.000551929 -0.002303808 35 1 0.000014224 -0.000038237 0.000013491 36 1 -0.000005831 -0.000013446 -0.000005281 37 1 0.000031126 -0.000036240 -0.000006790 38 1 0.000019202 0.000048809 -0.000068977 39 1 0.000005137 0.000034075 0.000024397 40 1 -0.001921951 -0.000436911 0.001128581 41 6 0.002404320 -0.000411939 -0.001552272 42 17 -0.000243393 -0.000153929 0.000216939 43 17 0.000266702 0.001874366 0.001441238 44 17 -0.001188092 -0.000974995 -0.001098130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177845 RMS 0.000653697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172543 RMS 0.000372585 Search for a local minimum. Step number 4 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-03 DEPred=-1.14D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8678D-01 Trust test= 1.08D+00 RLast= 2.29D-01 DXMaxT set to 6.87D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00229 0.00359 0.00452 0.00749 0.00987 Eigenvalues --- 0.01224 0.01253 0.01310 0.01436 0.01448 Eigenvalues --- 0.01558 0.01573 0.01621 0.01655 0.01984 Eigenvalues --- 0.02024 0.02114 0.02133 0.02428 0.02488 Eigenvalues --- 0.03022 0.03193 0.03705 0.04138 0.04375 Eigenvalues --- 0.04500 0.04514 0.04722 0.04820 0.04914 Eigenvalues --- 0.04999 0.05009 0.05221 0.05264 0.05370 Eigenvalues --- 0.05626 0.05804 0.05904 0.05927 0.06114 Eigenvalues --- 0.06273 0.06316 0.06530 0.06913 0.07070 Eigenvalues --- 0.07533 0.07626 0.08131 0.08846 0.09032 Eigenvalues --- 0.10028 0.10406 0.10426 0.10989 0.11254 Eigenvalues --- 0.11434 0.11470 0.11790 0.12422 0.12771 Eigenvalues --- 0.13781 0.13845 0.15248 0.15319 0.15834 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.17080 0.18381 0.18655 Eigenvalues --- 0.22022 0.22129 0.22715 0.23844 0.24867 Eigenvalues --- 0.25000 0.25130 0.25798 0.26356 0.27007 Eigenvalues --- 0.27096 0.27431 0.29352 0.29536 0.29710 Eigenvalues --- 0.29782 0.30421 0.33239 0.34497 0.34587 Eigenvalues --- 0.34633 0.34760 0.34768 0.34965 0.35018 Eigenvalues --- 0.35424 0.35768 0.36608 0.39031 0.39098 Eigenvalues --- 0.40124 0.41225 0.42709 0.43981 0.44155 Eigenvalues --- 0.44681 0.44739 0.46551 0.46651 0.46767 Eigenvalues --- 0.47533 0.48290 0.49496 0.51625 0.54913 Eigenvalues --- 0.55308 0.55807 0.56117 0.56250 0.56326 Eigenvalues --- 0.68716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.27015301D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.53787 -0.53787 Iteration 1 RMS(Cart)= 0.05255064 RMS(Int)= 0.00224153 Iteration 2 RMS(Cart)= 0.00304083 RMS(Int)= 0.00018062 Iteration 3 RMS(Cart)= 0.00001045 RMS(Int)= 0.00018056 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58903 -0.00004 -0.00002 -0.00003 -0.00004 2.58899 R2 2.42450 0.00009 -0.00005 -0.00003 -0.00009 2.42441 R3 2.60488 -0.00007 0.00006 0.00003 0.00008 2.60497 R4 2.89385 0.00013 0.00150 -0.00102 0.00049 2.89434 R5 2.65863 -0.00009 0.00111 0.00011 0.00122 2.65985 R6 2.65844 -0.00021 -0.00019 -0.00006 -0.00024 2.65820 R7 2.58160 -0.00009 -0.00026 -0.00026 -0.00052 2.58108 R8 2.89213 0.00005 -0.00010 0.00014 0.00004 2.89217 R9 2.68025 -0.00011 0.00039 -0.00058 -0.00020 2.68006 R10 2.05634 0.00009 0.00000 0.00029 0.00029 2.05664 R11 2.06051 0.00005 0.00005 0.00010 0.00014 2.06065 R12 2.92087 -0.00116 -0.00151 -0.00421 -0.00573 2.91514 R13 2.90550 0.00001 -0.00014 0.00004 -0.00011 2.90538 R14 2.90585 0.00023 0.00011 0.00072 0.00083 2.90668 R15 2.72465 -0.00050 -0.00058 -0.00112 -0.00169 2.72295 R16 2.87828 0.00097 -0.00253 0.00441 0.00186 2.88015 R17 2.66693 0.00039 -0.00303 0.00456 0.00153 2.66845 R18 2.06201 0.00018 -0.00013 -0.00006 -0.00019 2.06183 R19 2.91507 -0.00012 -0.00074 -0.00062 -0.00135 2.91371 R20 2.69671 0.00002 -0.00020 -0.00034 -0.00054 2.69617 R21 2.05990 -0.00025 0.00693 -0.00499 0.00194 2.06184 R22 2.90132 -0.00023 0.00064 -0.00083 -0.00019 2.90113 R23 2.66172 0.00015 -0.00030 0.00038 0.00008 2.66180 R24 2.87950 0.00015 0.00105 0.00054 0.00159 2.88109 R25 2.70024 -0.00020 -0.00015 -0.00017 -0.00032 2.69992 R26 2.05717 -0.00001 0.00001 -0.00008 -0.00007 2.05711 R27 2.86602 0.00003 0.00014 0.00044 0.00057 2.86659 R28 2.06303 -0.00001 0.00005 -0.00000 0.00005 2.06309 R29 2.73294 0.00007 0.00024 -0.00021 0.00003 2.73297 R30 2.66517 -0.00002 0.00011 -0.00004 0.00008 2.66524 R31 2.06056 -0.00004 0.00005 -0.00015 -0.00011 2.06045 R32 2.65557 -0.00006 0.00016 -0.00029 -0.00013 2.65544 R33 2.06333 -0.00010 -0.00020 -0.00026 -0.00046 2.06287 R34 1.89957 -0.00001 -0.00012 0.00003 -0.00009 1.89948 R35 1.90102 0.00000 0.00002 -0.00002 0.00000 1.90103 R36 1.90216 0.00001 0.00000 0.00003 0.00003 1.90219 R37 1.81572 -0.00001 -0.00002 0.00002 0.00000 1.81572 R38 1.81264 0.00076 0.00141 0.00032 0.00173 1.81437 R39 3.82969 0.00062 0.00356 0.03891 0.04247 3.87216 R40 1.81941 -0.00001 0.00001 0.00004 0.00005 1.81946 R41 1.80740 0.00000 0.00002 -0.00001 0.00002 1.80742 R42 1.81120 0.00002 -0.00001 0.00005 0.00004 1.81124 R43 1.80871 -0.00007 -0.00001 -0.00006 -0.00007 1.80864 R44 2.05869 -0.00162 -0.01061 0.00954 -0.00107 2.05762 R45 3.34557 0.00006 -0.00491 0.00780 0.00289 3.34846 R46 3.34721 -0.00214 0.00015 -0.00380 -0.00365 3.34356 R47 3.34690 -0.00153 0.00008 -0.00144 -0.00136 3.34554 A1 2.20814 -0.00015 -0.00021 -0.00006 -0.00027 2.20788 A2 1.98612 0.00006 0.00024 -0.00013 0.00011 1.98623 A3 2.08883 0.00009 -0.00004 0.00022 0.00018 2.08901 A4 1.90834 -0.00011 0.00111 -0.00201 -0.00091 1.90744 A5 1.94652 0.00009 0.00024 -0.00063 -0.00039 1.94613 A6 1.90500 -0.00018 -0.00055 -0.00086 -0.00141 1.90359 A7 1.92506 0.00001 -0.00035 0.00188 0.00152 1.92659 A8 1.89591 0.00015 -0.00039 0.00074 0.00035 1.89626 A9 1.88210 0.00004 -0.00010 0.00094 0.00084 1.88294 A10 1.92464 0.00003 -0.00132 0.00071 -0.00061 1.92403 A11 1.94182 -0.00013 0.00004 -0.00094 -0.00090 1.94092 A12 1.88919 0.00021 0.00008 0.00156 0.00164 1.89084 A13 1.94720 0.00006 0.00059 0.00005 0.00064 1.94783 A14 1.85943 -0.00015 0.00050 -0.00130 -0.00080 1.85863 A15 1.89861 -0.00002 0.00014 -0.00005 0.00009 1.89869 A16 1.85600 0.00000 -0.00029 -0.00447 -0.00478 1.85122 A17 1.85413 0.00033 -0.00270 0.00462 0.00192 1.85605 A18 1.89948 -0.00041 0.00057 -0.00236 -0.00177 1.89771 A19 1.93662 -0.00016 -0.00056 0.00150 0.00094 1.93756 A20 1.96982 0.00026 -0.00008 0.00180 0.00171 1.97154 A21 1.94164 -0.00003 0.00277 -0.00116 0.00161 1.94324 A22 1.91118 -0.00024 0.00463 -0.00321 0.00144 1.91262 A23 1.95222 -0.00023 0.00909 -0.00527 0.00387 1.95608 A24 1.88219 0.00016 0.00499 -0.00354 0.00141 1.88360 A25 1.89100 0.00057 -0.01806 0.01347 -0.00460 1.88640 A26 1.90127 0.00007 0.00104 0.00183 0.00274 1.90400 A27 1.92551 -0.00033 -0.00133 -0.00328 -0.00478 1.92073 A28 1.93110 0.00023 -0.00050 0.00317 0.00266 1.93375 A29 1.92995 0.00004 -0.00335 0.00319 -0.00015 1.92980 A30 1.92059 -0.00023 -0.00111 -0.00250 -0.00360 1.91699 A31 1.88705 -0.00006 0.00209 -0.00250 -0.00041 1.88664 A32 1.94043 -0.00002 0.00158 -0.00226 -0.00067 1.93975 A33 1.85307 0.00003 0.00138 0.00083 0.00220 1.85527 A34 1.95022 0.00023 -0.00138 0.00145 0.00007 1.95029 A35 1.94448 0.00003 0.00339 -0.00224 0.00116 1.94564 A36 1.89356 0.00002 -0.00056 0.00167 0.00110 1.89465 A37 1.83746 -0.00016 -0.00004 -0.00157 -0.00162 1.83584 A38 1.93973 -0.00011 -0.00056 -0.00072 -0.00127 1.93846 A39 1.89791 -0.00002 -0.00078 0.00128 0.00050 1.89840 A40 1.91436 -0.00007 -0.00081 0.00221 0.00140 1.91576 A41 1.88732 0.00004 0.00060 -0.00320 -0.00261 1.88471 A42 1.93103 0.00004 0.00022 0.00044 0.00066 1.93169 A43 1.93809 -0.00004 -0.00006 0.00069 0.00063 1.93872 A44 1.93688 0.00007 0.00018 -0.00005 0.00013 1.93702 A45 1.85497 -0.00005 -0.00009 -0.00026 -0.00034 1.85462 A46 1.91171 0.00017 0.00082 0.00034 0.00115 1.91287 A47 1.95813 -0.00020 -0.00100 -0.00068 -0.00168 1.95645 A48 1.88022 -0.00005 -0.00016 -0.00041 -0.00057 1.87965 A49 1.98675 -0.00002 0.00061 -0.00072 -0.00011 1.98664 A50 1.87535 0.00005 -0.00021 0.00100 0.00079 1.87614 A51 1.84572 0.00005 -0.00011 0.00057 0.00046 1.84618 A52 1.88175 -0.00000 -0.00018 0.00108 0.00090 1.88265 A53 1.88349 0.00001 -0.00022 0.00014 -0.00008 1.88341 A54 1.93635 0.00004 -0.00009 0.00001 -0.00008 1.93627 A55 1.92395 0.00001 0.00046 -0.00039 0.00007 1.92402 A56 1.92499 -0.00006 0.00012 -0.00074 -0.00061 1.92438 A57 1.91273 0.00000 -0.00010 -0.00006 -0.00017 1.91257 A58 1.87378 -0.00005 -0.00025 0.00035 0.00009 1.87387 A59 1.94984 -0.00012 0.00061 -0.00148 -0.00086 1.94898 A60 1.87792 0.00001 -0.00072 -0.00001 -0.00073 1.87718 A61 1.93189 0.00016 0.00017 0.00080 0.00097 1.93286 A62 1.89377 0.00003 -0.00018 0.00101 0.00083 1.89460 A63 1.93423 -0.00004 0.00031 -0.00060 -0.00029 1.93394 A64 2.14495 0.00008 0.00005 0.00024 0.00029 2.14524 A65 2.02817 -0.00011 -0.00045 -0.00025 -0.00070 2.02747 A66 2.02708 0.00003 0.00054 0.00011 0.00066 2.02774 A67 2.03989 0.00001 -0.00036 -0.00051 -0.00087 2.03902 A68 1.97081 0.00001 0.00011 -0.00020 -0.00009 1.97072 A69 2.02498 -0.00002 -0.00019 -0.00015 -0.00033 2.02465 A70 1.97814 0.00000 -0.00002 0.00002 0.00000 1.97815 A71 1.96168 -0.00009 -0.00060 -0.00117 -0.00178 1.95990 A72 1.97245 0.00005 0.00004 0.00035 0.00038 1.97283 A73 1.89474 -0.00007 -0.00010 -0.00037 -0.00047 1.89427 A74 1.87333 -0.00049 0.00880 -0.00888 -0.00083 1.87251 A75 2.06746 -0.00058 -0.01089 0.04037 0.02898 2.09644 A76 1.90172 0.00156 0.01537 0.01216 0.02687 1.92859 A77 1.85437 -0.00003 -0.00010 -0.00006 -0.00017 1.85420 A78 1.90540 -0.00002 0.00002 -0.00017 -0.00015 1.90525 A79 1.88075 0.00004 0.00012 0.00027 0.00038 1.88114 A80 1.91013 -0.00006 0.00191 -0.00131 0.00060 1.91073 A81 1.88815 0.00049 -0.03401 0.01863 -0.01477 1.87338 A82 1.88201 0.00170 0.01130 -0.00402 0.00725 1.88926 A83 1.87552 0.00171 0.00837 -0.00367 0.00401 1.87953 A84 1.93579 -0.00085 0.00963 -0.00451 0.00636 1.94215 A85 1.93282 -0.00064 0.00468 -0.00091 0.00369 1.93652 A86 1.94684 -0.00217 -0.00082 -0.00474 -0.00683 1.94001 A87 3.19779 -0.00076 0.06082 -0.14121 -0.07967 3.11812 A88 3.18077 0.00028 0.01191 0.03521 0.04734 3.22812 D1 -0.05634 0.00002 0.00145 -0.00055 0.00090 -0.05544 D2 -2.75441 0.00002 0.00098 -0.00083 0.00014 -2.75427 D3 3.07066 0.00003 0.00137 0.00141 0.00278 3.07344 D4 0.37260 0.00003 0.00089 0.00113 0.00202 0.37462 D5 0.12272 -0.00003 0.00004 0.00147 0.00152 0.12424 D6 -3.00351 -0.00004 0.00013 -0.00059 -0.00046 -3.00397 D7 2.96278 0.00001 0.00060 0.00004 0.00064 2.96342 D8 0.63726 0.00002 0.00070 0.00038 0.00108 0.63834 D9 -0.19231 0.00002 0.00052 0.00186 0.00238 -0.18993 D10 -2.51783 0.00003 0.00062 0.00219 0.00282 -2.51501 D11 -1.11634 0.00007 0.00019 -0.00040 -0.00021 -1.11655 D12 3.04573 -0.00002 -0.00023 -0.00071 -0.00094 3.04480 D13 0.91899 0.00009 -0.00052 0.00095 0.00043 0.91942 D14 1.01738 0.00007 0.00067 0.00017 0.00084 1.01822 D15 -1.10372 -0.00002 0.00025 -0.00014 0.00011 -1.10362 D16 3.05271 0.00009 -0.00004 0.00152 0.00148 3.05419 D17 3.09514 0.00006 0.00034 0.00040 0.00073 3.09588 D18 0.97404 -0.00004 -0.00008 0.00008 0.00000 0.97404 D19 -1.15271 0.00007 -0.00037 0.00175 0.00138 -1.15134 D20 1.10746 0.00012 0.00094 0.00234 0.00328 1.11073 D21 -1.03908 0.00007 0.00013 0.00324 0.00337 -1.03571 D22 -3.09839 -0.00007 0.00069 0.00057 0.00126 -3.09713 D23 -1.09108 -0.00007 0.00008 -0.00157 -0.00149 -1.09256 D24 1.03300 -0.00013 0.00141 -0.00325 -0.00184 1.03116 D25 3.10078 0.00008 0.00067 -0.00073 -0.00006 3.10072 D26 -2.97910 -0.00006 0.00052 -0.00047 0.00005 -2.97905 D27 1.22464 0.00009 -0.00027 0.00203 0.00176 1.22640 D28 -0.86172 -0.00003 0.00043 -0.00117 -0.00074 -0.86246 D29 1.29558 0.00004 -0.00276 0.00261 -0.00014 1.29544 D30 -2.93761 0.00001 -0.00149 0.00012 -0.00137 -2.93898 D31 -0.84891 0.00001 -0.00076 0.00141 0.00066 -0.84825 D32 -0.87464 0.00003 -0.00260 0.00271 0.00012 -0.87453 D33 1.17536 -0.00000 -0.00133 0.00022 -0.00112 1.17424 D34 -3.01913 0.00000 -0.00060 0.00151 0.00091 -3.01822 D35 -2.95982 -0.00000 -0.00284 0.00235 -0.00049 -2.96031 D36 -0.90982 -0.00003 -0.00157 -0.00015 -0.00172 -0.91154 D37 1.17888 -0.00003 -0.00084 0.00114 0.00030 1.17918 D38 -1.52080 0.00007 -0.00091 -0.00081 -0.00172 -1.52253 D39 0.64633 -0.00002 -0.00140 -0.00147 -0.00287 0.64346 D40 2.71607 -0.00011 -0.00060 -0.00230 -0.00290 2.71317 D41 1.05188 0.00003 -0.00420 0.00745 0.00324 1.05512 D42 -3.13481 0.00043 -0.01788 0.01882 0.00092 -3.13389 D43 -1.01458 -0.00001 -0.01079 0.00909 -0.00167 -1.01625 D44 -1.01232 0.00005 -0.00208 0.00565 0.00356 -1.00876 D45 1.08417 0.00045 -0.01577 0.01701 0.00124 1.08541 D46 -3.07879 0.00001 -0.00867 0.00729 -0.00135 -3.08014 D47 -3.10452 0.00011 -0.00415 0.00569 0.00153 -3.10300 D48 -1.00803 0.00052 -0.01784 0.01705 -0.00079 -1.00883 D49 1.11219 0.00008 -0.01074 0.00733 -0.00338 1.10881 D50 -1.07486 -0.00037 0.00375 -0.00782 -0.00406 -1.07893 D51 2.98428 -0.00032 0.00306 -0.00661 -0.00355 2.98074 D52 0.95986 -0.00025 0.00384 -0.00667 -0.00283 0.95703 D53 0.93410 -0.00006 0.00010 -0.00410 -0.00400 0.93011 D54 -1.28993 -0.00001 -0.00059 -0.00290 -0.00348 -1.29342 D55 2.96882 0.00007 0.00020 -0.00295 -0.00276 2.96606 D56 3.12693 -0.00002 0.00328 -0.00307 0.00022 3.12715 D57 0.90289 0.00002 0.00259 -0.00186 0.00074 0.90363 D58 -1.12154 0.00010 0.00338 -0.00192 0.00146 -1.12008 D59 1.06013 0.00019 -0.00240 -0.00008 -0.00249 1.05764 D60 -3.09074 0.00011 -0.00171 -0.00118 -0.00290 -3.09364 D61 -0.96475 0.00019 -0.00133 -0.00076 -0.00210 -0.96686 D62 -0.95000 0.00008 -0.00025 0.00187 0.00162 -0.94838 D63 1.18231 0.00000 0.00044 0.00076 0.00121 1.18352 D64 -2.97489 0.00008 0.00082 0.00118 0.00201 -2.97288 D65 3.12469 -0.00012 -0.00182 -0.00077 -0.00259 3.12209 D66 -1.02618 -0.00019 -0.00113 -0.00188 -0.00301 -1.02919 D67 1.09980 -0.00011 -0.00075 -0.00146 -0.00221 1.09759 D68 -2.59788 0.00003 -0.00211 0.00525 0.00316 -2.59472 D69 -0.54184 -0.00007 -0.00215 -0.00075 -0.00291 -0.54475 D70 1.64828 -0.00011 -0.00077 0.00172 0.00096 1.64924 D71 -1.09683 -0.00011 0.00282 -0.00485 -0.00202 -1.09885 D72 0.99347 -0.00000 0.00294 -0.00385 -0.00092 0.99255 D73 3.03513 -0.00009 0.00193 -0.00243 -0.00050 3.03464 D74 3.05284 -0.00004 0.00009 -0.00487 -0.00476 3.04808 D75 -1.14004 0.00007 0.00021 -0.00388 -0.00366 -1.14370 D76 0.90162 -0.00001 -0.00080 -0.00245 -0.00324 0.89838 D77 0.95774 -0.00001 0.01201 -0.00990 0.00211 0.95985 D78 3.04804 0.00009 0.01213 -0.00891 0.00321 3.05126 D79 -1.19348 0.00001 0.01112 -0.00748 0.00363 -1.18984 D80 1.14760 -0.00146 -0.03424 -0.08424 -0.11850 1.02909 D81 -2.97486 -0.00020 -0.01378 -0.04559 -0.05925 -3.03410 D82 -3.02733 -0.00153 -0.03462 -0.08258 -0.11736 3.13849 D83 -0.86660 -0.00027 -0.01416 -0.04393 -0.05810 -0.92470 D84 -0.94745 -0.00130 -0.04550 -0.07407 -0.11959 -1.06704 D85 1.21328 -0.00004 -0.02504 -0.03542 -0.06034 1.15295 D86 -3.09287 -0.00004 0.00244 -0.00766 -0.00522 -3.09810 D87 1.07696 -0.00011 -0.00088 -0.00476 -0.00565 1.07131 D88 -0.97490 0.00006 0.00036 -0.00501 -0.00466 -0.97956 D89 1.07443 -0.00020 0.00553 -0.01193 -0.00639 1.06804 D90 -1.03892 -0.00027 0.00220 -0.00903 -0.00682 -1.04574 D91 -3.09078 -0.00009 0.00344 -0.00928 -0.00583 -3.09661 D92 -0.95317 -0.00019 0.00177 -0.01019 -0.00843 -0.96160 D93 -3.06652 -0.00026 -0.00156 -0.00730 -0.00886 -3.07538 D94 1.16480 -0.00009 -0.00032 -0.00755 -0.00786 1.15693 D95 -1.04555 -0.00010 0.00009 -0.00192 -0.00180 -1.04736 D96 1.07104 0.00018 -0.00122 0.00234 0.00111 1.07214 D97 -3.12847 0.00014 0.00243 -0.00116 0.00129 -3.12718 D98 3.07725 0.00005 -0.00211 0.00797 0.00586 3.08311 D99 -1.09005 -0.00001 -0.00229 0.00816 0.00585 -1.08419 D100 0.93482 -0.00002 -0.00193 0.00623 0.00430 0.93911 D101 -1.08883 0.00024 -0.00191 0.00749 0.00558 -1.08325 D102 1.02705 0.00018 -0.00210 0.00768 0.00557 1.03263 D103 3.05192 0.00017 -0.00174 0.00576 0.00402 3.05593 D104 0.99114 0.00002 -0.00298 0.00645 0.00347 0.99460 D105 3.10702 -0.00004 -0.00317 0.00664 0.00346 3.11048 D106 -1.15130 -0.00005 -0.00281 0.00472 0.00191 -1.14940 D107 0.64434 0.00009 -0.00298 0.00281 -0.00017 0.64417 D108 -1.50648 -0.00014 -0.00049 0.00032 -0.00018 -1.50665 D109 2.76194 0.00012 0.00033 0.00186 0.00220 2.76414 D110 1.13751 0.00004 0.00070 0.00122 0.00191 1.13942 D111 -2.93779 -0.00010 0.00049 0.00003 0.00052 -2.93727 D112 -0.90029 -0.00002 0.00058 0.00097 0.00154 -0.89875 D113 -0.94751 0.00005 0.00051 0.00334 0.00385 -0.94365 D114 1.26038 -0.00009 0.00031 0.00215 0.00246 1.26284 D115 -2.98531 -0.00001 0.00039 0.00309 0.00348 -2.98182 D116 -3.00671 0.00009 0.00054 0.00325 0.00379 -3.00292 D117 -0.79882 -0.00005 0.00034 0.00206 0.00240 -0.79642 D118 1.23868 0.00003 0.00042 0.00300 0.00342 1.24210 D119 -1.05611 -0.00003 -0.00041 -0.00117 -0.00157 -1.05768 D120 1.04501 -0.00012 -0.00105 -0.00008 -0.00114 1.04387 D121 -3.12993 -0.00007 -0.00092 0.00010 -0.00083 -3.13076 D122 -0.79151 0.00011 -0.00097 0.00313 0.00216 -0.78935 D123 -2.86947 0.00010 -0.00130 0.00293 0.00163 -2.86784 D124 1.31808 0.00006 -0.00099 0.00291 0.00193 1.32000 D125 -2.97486 0.00006 -0.00175 0.00381 0.00207 -2.97279 D126 1.23036 0.00005 -0.00208 0.00361 0.00153 1.23190 D127 -0.86528 0.00001 -0.00176 0.00360 0.00183 -0.86344 D128 1.25366 -0.00002 -0.00176 0.00262 0.00086 1.25452 D129 -0.82430 -0.00003 -0.00209 0.00242 0.00033 -0.82398 D130 -2.91994 -0.00007 -0.00177 0.00240 0.00063 -2.91931 D131 0.40365 0.00003 -0.00064 -0.00140 -0.00204 0.40161 D132 3.10197 -0.00000 -0.00040 -0.00120 -0.00160 3.10037 D133 2.45564 0.00004 -0.00075 -0.00082 -0.00157 2.45407 D134 -1.12922 0.00001 -0.00051 -0.00062 -0.00113 -1.13035 D135 -1.71302 0.00001 -0.00049 -0.00164 -0.00213 -1.71515 D136 0.98530 -0.00002 -0.00025 -0.00144 -0.00169 0.98361 D137 -2.63335 -0.00001 0.00050 0.00083 0.00134 -2.63202 D138 1.59891 -0.00002 0.00059 -0.00032 0.00027 1.59918 D139 -0.52291 0.00005 0.00020 0.00089 0.00109 -0.52182 D140 -0.93551 -0.00000 -0.00011 -0.00101 -0.00112 -0.93663 D141 -3.02267 0.00003 -0.00031 -0.00101 -0.00132 -3.02399 D142 1.15847 -0.00009 -0.00040 -0.00242 -0.00282 1.15565 D143 0.16717 -0.00013 -0.02528 -0.02905 -0.05389 0.11328 D144 2.28662 0.00007 -0.00821 -0.05532 -0.06468 2.22194 D145 -1.91203 -0.00045 -0.01843 -0.01514 -0.03318 -1.94521 D146 2.30291 0.00008 -0.01207 -0.00632 -0.01772 2.28519 D147 -1.86083 0.00027 0.00500 -0.03259 -0.02851 -1.88933 D148 0.22371 -0.00024 -0.00522 0.00759 0.00299 0.22670 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.378308 0.001800 NO RMS Displacement 0.053407 0.001200 NO Predicted change in Energy=-3.905807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011165 0.146076 0.736628 2 6 0 -0.807185 -1.324166 -1.135075 3 6 0 -3.294586 1.011108 -0.448943 4 6 0 0.763868 -0.402713 0.538465 5 6 0 -0.369348 -0.562265 1.572905 6 6 0 -1.718636 -0.488976 0.867956 7 6 0 -1.919980 0.892476 0.213421 8 6 0 -0.787518 1.018940 -0.815371 9 6 0 0.561011 0.978689 -0.105249 10 6 0 1.730040 1.374470 -0.987190 11 6 0 0.568971 -1.526247 -0.493810 12 7 0 2.949080 1.074011 -0.269388 13 7 0 2.029573 -0.526800 1.215854 14 7 0 4.281679 -0.051528 1.233597 15 8 0 -1.804610 -1.480510 -0.154337 16 8 0 -0.912017 -0.060194 -1.743407 17 8 0 -0.992597 -2.271442 -2.101428 18 8 0 -0.296812 -1.797517 2.253253 19 8 0 -1.788554 1.925905 1.161478 20 8 0 1.637853 2.760093 -1.233641 21 8 0 1.596218 -1.505111 -1.452399 22 8 0 -4.303176 1.159057 0.537069 23 1 0 -3.492397 0.161867 -1.100182 24 1 0 -3.309847 1.923042 -1.046625 25 1 0 -0.293116 0.261573 2.284183 26 1 0 -2.518832 -0.709212 1.576216 27 1 0 -0.895491 1.933779 -1.395374 28 1 0 0.531311 1.717823 0.697678 29 1 0 1.705539 0.832640 -1.933058 30 1 0 0.549638 -2.482245 0.032814 31 1 0 3.808101 1.255226 -0.758874 32 1 0 4.292161 -0.606549 2.072547 33 1 0 4.865981 0.766241 1.289115 34 1 0 0.557373 -1.832822 2.690245 35 1 0 -2.657055 2.035554 1.562356 36 1 0 2.029305 2.954385 -2.084405 37 1 0 1.378210 -2.147752 -2.129264 38 1 0 -4.594996 0.294956 0.827231 39 1 0 -1.786658 -2.051959 -2.595902 40 1 0 -1.787780 -2.348111 3.546507 41 6 0 -2.574697 -2.558822 4.268967 42 17 0 -3.799855 -1.289845 4.100400 43 17 0 -3.248232 -4.153959 3.905038 44 17 0 -1.846651 -2.525659 5.882380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.499409 0.000000 3 C 6.474284 3.480150 0.000000 4 C 2.321806 2.473462 4.409638 0.000000 5 C 3.553727 2.846989 3.888495 1.542628 0.000000 6 C 4.774050 2.353809 2.543244 2.505759 1.524108 7 C 5.014684 2.823164 1.530470 2.997701 2.523674 8 C 4.195306 2.364898 2.533716 2.502153 2.894640 9 C 2.721261 2.869781 3.871021 1.537463 2.460957 10 C 2.474224 3.707023 5.066419 2.533672 3.835682 11 C 3.205457 1.531621 4.622473 1.538150 2.465971 12 N 1.370032 4.539846 6.246564 2.758350 4.133208 13 N 1.282943 3.769597 5.786483 1.440925 2.425606 14 N 1.378488 5.755584 7.833258 3.602990 4.691272 15 O 5.160552 1.407532 2.918044 2.870313 2.426215 16 O 4.645910 1.406657 2.915469 2.851815 3.397718 17 O 5.470747 1.365850 4.336472 3.680536 4.100054 18 O 4.125581 3.459090 4.916999 2.451737 1.412084 19 O 5.136691 4.098804 2.387140 3.510764 2.893857 20 O 3.549794 4.761208 5.291848 3.729283 4.789950 21 O 3.085504 2.431005 5.590907 2.423144 3.728924 22 O 7.386849 4.602653 1.418225 5.302269 4.417116 23 H 6.757991 3.069181 1.088324 4.595617 4.174110 24 H 6.803881 4.100670 1.090450 4.951444 4.656739 25 H 3.650554 3.803966 4.128027 2.146165 1.091071 26 H 5.658382 3.264813 2.768134 3.456441 2.154504 27 H 4.796174 3.269520 2.739107 3.457225 3.913789 28 H 2.936253 3.795293 4.056066 2.139183 2.603076 29 H 3.050124 3.406226 5.218783 2.919121 4.306123 30 H 3.669134 2.132153 5.216671 2.150821 2.627306 31 H 2.025302 5.300533 7.113635 3.701244 5.117767 32 H 1.998017 6.066889 8.156804 3.852766 4.688418 33 H 2.032286 6.513932 8.347194 4.330966 5.408708 34 H 3.708604 4.093143 5.725384 2.591912 1.929138 35 H 6.031639 4.688909 2.345477 4.323912 3.461557 36 H 4.099863 5.220431 5.898718 4.444197 5.612154 37 H 4.017652 2.538240 5.885312 3.246437 4.390192 38 H 7.608158 4.562862 1.957692 5.411797 4.375724 39 H 6.241491 1.903435 4.033070 4.364567 4.648323 40 H 6.094774 4.891547 5.433087 4.398158 3.016008 41 C 7.141131 5.818259 5.959976 5.450822 4.014792 42 Cl 7.730901 6.030542 5.123105 5.856787 4.322729 43 Cl 8.228558 6.274485 6.755532 6.442251 5.160143 44 Cl 7.564080 7.195050 7.395329 6.314993 4.960738 6 7 8 9 10 6 C 0.000000 7 C 1.541871 0.000000 8 C 2.444254 1.535212 0.000000 9 C 2.880618 2.502859 1.524606 0.000000 10 C 4.336745 3.872523 2.548337 1.516935 0.000000 11 C 2.857181 3.541931 2.901972 2.534906 3.163173 12 N 5.052134 4.896306 3.776678 2.395601 1.446228 13 N 3.764510 4.314880 3.801473 2.483644 2.925398 14 N 6.027341 6.355508 5.571439 4.086224 3.670998 15 O 1.426750 2.404084 2.778253 3.412658 4.619340 16 O 2.766533 2.398488 1.428734 2.435703 3.100095 17 O 3.538581 4.028516 3.538730 4.118468 4.684757 18 O 2.377585 3.745885 4.194005 3.742421 4.966900 19 O 2.433658 1.408566 2.394283 2.832362 4.159490 20 O 5.122419 4.270850 3.014795 2.367754 1.410386 21 O 4.171910 4.570234 3.529707 3.009274 2.919985 22 O 3.083074 2.419801 3.769427 4.909727 6.226513 23 H 2.728257 2.175278 2.851676 4.252905 5.362557 24 H 3.466324 2.140446 2.689427 4.094085 5.070002 25 H 2.145025 2.707912 3.228820 2.636888 4.004196 26 H 1.091077 2.186604 3.421059 3.893811 5.381978 27 H 3.416134 2.173042 1.088574 2.167491 2.715300 28 H 3.156139 2.631450 2.125339 1.091739 2.096097 29 H 4.617069 4.213709 2.738479 2.161518 1.090342 30 H 3.132994 4.185735 3.842616 3.463706 4.160289 31 H 6.019438 5.821328 4.602036 3.323746 2.093964 32 H 6.131439 6.655383 6.065099 4.601875 4.455434 33 H 6.716407 6.871850 6.037779 4.530138 3.922453 34 H 3.210432 4.438377 4.714936 3.964769 5.018505 35 H 2.781380 1.915602 3.190966 3.775423 5.117013 36 H 5.883896 5.012816 3.645667 3.158531 1.946682 37 H 4.617935 5.060556 4.055198 3.813015 3.719431 38 H 2.981552 2.808826 4.209416 5.284072 6.668100 39 H 3.800770 4.071826 3.687680 4.571621 5.166771 40 H 3.261258 4.650629 5.600316 5.469894 6.840108 41 C 4.072343 5.365405 6.468762 6.440529 7.850397 42 Cl 3.927029 4.837878 6.210432 6.469226 7.972571 43 Cl 4.999563 6.392088 7.422685 7.545648 8.903966 44 Cl 5.413771 6.620131 7.651524 7.343637 8.671489 11 12 13 14 15 11 C 0.000000 12 N 3.532227 0.000000 13 N 2.460733 2.369396 0.000000 14 N 4.352348 2.302525 2.301777 0.000000 15 O 2.398170 5.397813 4.181859 6.404004 0.000000 16 O 2.429842 4.285700 4.198560 5.986410 2.310663 17 O 2.361831 5.485002 4.814733 6.623322 2.253020 18 O 2.893012 5.014500 2.846575 5.005073 2.858398 19 O 4.496138 5.021781 4.538371 6.384604 3.651751 20 O 4.479127 2.343496 4.117904 4.580643 5.567600 21 O 1.405197 3.143504 2.874798 4.066839 3.640220 22 O 5.657861 7.297453 6.588367 8.697724 3.699755 23 H 4.439834 6.558570 6.027473 8.119625 2.537843 24 H 5.220003 6.363891 6.295232 8.168819 3.827020 25 H 3.414197 4.206260 2.675396 4.704308 3.356464 26 H 3.806190 6.040215 4.566303 6.840825 2.024804 27 H 3.863839 4.097289 4.629143 6.136451 3.744869 28 H 3.456161 2.682409 2.748022 4.181276 4.051147 29 H 2.987905 2.091041 3.445102 4.176836 4.564609 30 H 1.091622 4.300653 2.722786 4.612852 2.565342 31 H 4.277711 1.005162 3.199738 2.429366 6.273136 32 H 4.614561 3.180064 2.420658 1.005980 6.549308 33 H 5.186388 2.489611 3.118097 1.006597 7.185278 34 H 3.198800 4.788462 2.459043 4.377817 3.714126 35 H 5.226996 5.975668 5.352588 7.253277 4.004548 36 H 4.973795 2.770573 4.796911 5.011770 6.171901 37 H 1.927653 4.038135 3.773802 4.912547 3.804720 38 H 5.632804 7.663066 6.686646 8.892724 3.449929 39 H 3.200648 6.132827 5.605284 7.449261 2.507611 40 H 4.749094 6.979243 4.829214 6.889280 3.801219 41 C 5.799388 8.019119 5.886418 7.906320 4.617511 42 Cl 6.344233 8.380393 6.548670 8.663901 4.703206 43 Cl 6.389504 9.119440 6.945734 8.981430 5.070493 44 Cl 6.891288 8.590746 6.387254 8.080157 6.126668 16 17 18 19 20 16 O 0.000000 17 O 2.241492 0.000000 18 O 4.401143 4.435309 0.000000 19 O 3.626467 5.375669 4.157059 0.000000 20 O 3.836108 5.743576 6.055837 4.262949 0.000000 21 O 2.909246 2.776773 4.171441 5.482783 4.271013 22 O 4.264634 5.448846 5.266647 2.702085 6.402699 23 H 2.668597 3.629391 5.029559 3.336167 5.752221 24 H 3.188780 4.906725 5.814648 2.681428 5.021490 25 H 4.087549 5.112634 2.059326 2.503358 4.727191 26 H 3.744726 4.277268 2.565182 2.765710 6.099951 27 H 2.024186 4.265188 5.252948 2.708342 2.669604 28 H 3.347153 5.106028 3.932329 2.374907 2.457795 29 H 2.772133 4.116262 5.334073 4.793753 2.051546 30 H 3.340318 2.641574 2.472990 5.115937 5.501839 31 H 4.997914 6.106270 5.936536 5.954839 2.683282 32 H 6.476378 6.937045 4.744442 6.649697 5.413918 33 H 6.577572 7.419315 5.844386 6.756030 4.556375 34 H 4.995856 5.055187 0.960126 4.687060 6.136708 35 H 4.285486 5.894399 4.554176 0.962819 5.175789 36 H 4.225558 6.036675 6.841540 5.115621 0.956443 37 H 3.122807 2.374195 4.704765 6.119809 4.995649 38 H 4.505402 5.304782 4.988624 3.263101 7.012310 39 H 2.336422 0.960837 5.079240 5.471864 6.061260 40 H 5.829641 5.704153 2.049060 4.894443 7.789642 41 C 6.719842 6.570202 3.135514 5.512466 8.735853 42 Cl 6.633380 6.878001 3.992617 4.798295 8.626857 43 Cl 7.356748 6.686508 4.122146 6.828068 9.903734 44 Cl 8.068748 8.033382 4.012824 6.488968 9.524636 21 22 23 24 25 21 O 0.000000 22 O 6.771900 0.000000 23 H 5.366272 2.081428 0.000000 24 H 5.998863 2.019520 1.771420 0.000000 25 H 4.544536 4.465251 4.658247 4.791182 0.000000 26 H 5.171035 2.784625 2.978206 3.799179 2.529318 27 H 4.247097 3.993350 3.157646 2.439437 4.086352 28 H 4.017980 4.869320 4.673705 4.223647 2.305936 29 H 2.389155 6.504824 5.306803 5.208535 4.701688 30 H 2.063003 6.087952 4.961154 5.955448 3.647936 31 H 3.604561 8.214714 7.389803 7.154995 5.202646 32 H 4.527777 8.908135 8.441327 8.597592 4.671530 33 H 4.833869 9.208328 8.714154 8.581260 5.278364 34 H 4.283467 6.100200 5.894637 6.559428 2.296673 35 H 6.302015 2.128186 3.361191 2.691761 3.042409 36 H 4.524831 7.084888 6.265464 5.535991 5.632889 37 H 0.958468 7.093833 5.487819 6.302488 5.298745 38 H 6.838720 0.957091 2.224490 2.795283 4.542026 39 H 3.612546 5.143831 3.169819 4.530010 5.603421 40 H 6.095175 5.261574 5.549543 6.454169 3.261584 41 C 7.158273 5.544125 6.088684 6.991642 4.135167 42 Cl 7.745807 4.352905 5.408146 6.087250 4.242966 43 Cl 7.693323 6.378421 6.613486 7.839177 5.554889 44 Cl 8.166631 6.941469 7.660773 8.363193 4.809278 26 27 28 29 30 26 H 0.000000 27 H 4.295461 0.000000 28 H 3.995709 2.542296 0.000000 29 H 5.704176 2.875234 3.013824 0.000000 30 H 3.865390 4.861007 4.252405 4.023584 0.000000 31 H 7.024367 4.794720 3.615645 2.445006 5.021259 32 H 6.829825 6.737320 4.630007 4.980638 4.656740 33 H 7.536235 6.462522 4.477127 4.513890 5.546330 34 H 3.459277 5.743725 4.071618 5.458745 2.735644 35 H 2.748279 3.444072 3.318779 5.718142 5.747424 36 H 6.892578 3.173457 3.393090 2.151634 6.019051 37 H 5.566590 4.729399 4.863282 3.004726 2.339444 38 H 2.424828 4.616497 5.321687 6.899641 5.900102 39 H 4.443604 4.256942 5.516511 4.577741 3.543101 40 H 2.665047 6.599466 5.479583 7.235060 4.222269 41 C 3.267275 7.422126 6.378956 8.263628 5.264249 42 Cl 2.889577 7.002186 6.275634 8.439012 6.073315 43 Cl 4.221577 8.407753 7.684394 9.137252 5.675611 44 Cl 4.721690 8.588190 7.109358 9.218314 6.321512 31 32 33 34 35 31 H 0.000000 32 H 3.423078 0.000000 33 H 2.356369 1.681543 0.000000 34 H 5.656826 3.979187 5.223254 0.000000 35 H 6.913411 7.452020 7.634257 5.154513 0.000000 36 H 2.794331 5.922923 4.920909 6.919625 6.008751 37 H 4.400295 5.340565 5.686934 4.899043 6.885599 38 H 8.605224 9.019151 9.483962 5.877514 2.706604 39 H 6.753774 7.799721 8.203243 5.786695 5.895461 40 H 7.926804 6.493942 7.685541 2.549206 4.889684 41 C 8.975870 7.469228 8.677514 3.581802 5.332993 42 Cl 9.379281 8.370173 9.339567 4.611811 4.336581 43 Cl 10.040078 8.532271 9.843366 4.620176 6.644374 44 Cl 9.506711 7.475481 8.774629 4.055747 6.334352 36 37 38 39 40 36 H 0.000000 37 H 5.143709 0.000000 38 H 7.709186 7.098372 0.000000 39 H 6.315590 3.200518 5.011248 0.000000 40 H 8.625182 6.502155 4.718128 6.149544 0.000000 41 C 9.589453 7.532052 4.906241 6.928516 1.088846 42 Cl 9.499705 8.145985 3.722563 7.033792 2.339908 43 Cl 10.688983 7.863945 5.574900 6.986903 2.350010 44 Cl 10.417465 8.644593 6.408105 8.491717 2.343351 41 42 43 44 41 C 0.000000 42 Cl 1.771928 0.000000 43 Cl 1.769337 2.923286 0.000000 44 Cl 1.770383 2.918509 2.919875 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.884820 -2.541562 -0.508501 2 6 0 -1.241032 0.968653 1.776458 3 6 0 -0.255565 3.374736 -0.536779 4 6 0 -1.436141 -0.827817 0.087481 5 6 0 0.016051 -0.497917 -0.315017 6 6 0 0.318879 0.959165 0.013788 7 6 0 -0.583573 1.904055 -0.804826 8 6 0 -2.017607 1.561038 -0.377318 9 6 0 -2.330309 0.112800 -0.736834 10 6 0 -3.799446 -0.245106 -0.615888 11 6 0 -1.549337 -0.520018 1.590262 12 7 0 -3.919900 -1.679311 -0.757738 13 7 0 -1.686073 -2.220946 -0.182690 14 7 0 -3.229431 -3.871577 -0.620456 15 8 0 0.091551 1.218326 1.398264 16 8 0 -2.120975 1.774591 1.031578 17 8 0 -1.389014 1.293481 3.094841 18 8 0 0.952341 -1.305004 0.367591 19 8 0 -0.451617 1.659852 -2.185772 20 8 0 -4.492091 0.407973 -1.656523 21 8 0 -2.828167 -0.849084 2.070771 22 8 0 0.959800 3.730592 -1.175227 23 1 0 -0.223048 3.582554 0.531025 24 1 0 -1.034677 3.988182 -0.990373 25 1 0 0.108192 -0.647341 -1.391873 26 1 0 1.374319 1.167992 -0.167560 27 1 0 -2.730091 2.240520 -0.841712 28 1 0 -2.076601 -0.026155 -1.789553 29 1 0 -4.200329 0.074085 0.346534 30 1 0 -0.779210 -1.084443 2.119380 31 1 0 -4.845756 -2.058371 -0.660496 32 1 0 -2.433079 -4.485812 -0.597352 33 1 0 -3.886295 -4.097466 -1.348976 34 1 0 0.749674 -2.219098 0.154991 35 1 0 0.297841 2.186742 -2.481945 36 1 0 -5.387340 0.588860 -1.372635 37 1 0 -2.887482 -0.544355 2.977569 38 1 0 1.694834 3.533253 -0.594877 39 1 0 -1.338800 2.249090 3.181444 40 1 0 2.959718 -0.948625 0.162463 41 6 0 4.012819 -0.754439 -0.034659 42 17 0 4.104264 0.725409 -1.004925 43 17 0 4.839641 -0.556898 1.517080 44 17 0 4.656790 -2.139341 -0.929982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2443351 0.1086237 0.0954563 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3333.4448067634 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3333.4013241506 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68390 LenP2D= 139906. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.69D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999853 0.016199 0.002178 -0.005116 Ang= 1.96 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27560883. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3030 2958. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2280 2144. Error on total polarization charges = 0.01194 SCF Done: E(RwB97XD) = -2614.95098068 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68390 LenP2D= 139906. 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 0.000949622 0.000243095 0.000193621 2 6 -0.000162413 0.000052942 0.000365825 3 6 0.000122611 0.000124528 -0.000071795 4 6 -0.000793013 0.000526412 0.000439514 5 6 -0.000243250 -0.001341423 0.000452587 6 6 -0.000761196 -0.000077140 -0.000399216 7 6 0.000007747 -0.000234287 0.000098791 8 6 -0.000194234 0.000032487 0.000049671 9 6 0.000077127 0.000157872 -0.000199242 10 6 -0.000269946 0.000132167 -0.000094382 11 6 0.000266569 0.000171824 -0.000158259 12 7 -0.000213918 -0.000365318 0.000303235 13 7 -0.000488838 -0.000799369 -0.000188482 14 7 -0.000263359 0.000007198 -0.000102797 15 8 0.000237477 0.000193344 -0.000447289 16 8 0.000134228 -0.000309492 0.000003196 17 8 -0.000065992 -0.000008075 -0.000116603 18 8 -0.000268944 0.000325696 0.002363933 19 8 -0.000028487 0.000260431 0.000050201 20 8 0.000100467 -0.000054434 -0.000000523 21 8 0.000075593 0.000194324 0.000140551 22 8 -0.000077397 0.000050618 0.000002705 23 1 -0.000010659 0.000063559 0.000027640 24 1 -0.000010806 0.000003530 -0.000031268 25 1 -0.000739012 0.000478842 0.000131654 26 1 0.000869764 0.000030688 -0.000512031 27 1 0.000119334 0.000022191 0.000002878 28 1 -0.000055560 -0.000040622 -0.000029989 29 1 0.000012144 -0.000077780 -0.000053803 30 1 -0.000054017 -0.000123816 -0.000061812 31 1 0.000039999 0.000001169 -0.000044822 32 1 0.000024965 -0.000000262 0.000009836 33 1 -0.000000200 -0.000028856 0.000017387 34 1 0.001872492 0.000216557 -0.002018667 35 1 0.000093807 -0.000068090 0.000020764 36 1 0.000000082 0.000044249 -0.000008034 37 1 -0.000009159 -0.000016113 0.000028500 38 1 0.000095927 -0.000017765 0.000019894 39 1 -0.000008122 -0.000041883 -0.000043296 40 1 -0.001301740 -0.000673808 0.001048503 41 6 0.002854221 0.000160239 -0.001758251 42 17 -0.000532941 -0.000870387 0.000788038 43 17 -0.000147051 0.001737358 0.000677496 44 17 -0.001253920 -0.000082401 -0.000895859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854221 RMS 0.000581975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472549 RMS 0.000388137 Search for a local minimum. Step number 5 out of a maximum of 264 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= -5.74D-04 DEPred=-3.91D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 1.1550D+00 8.2529D-01 Trust test= 1.47D+00 RLast= 2.75D-01 DXMaxT set to 8.25D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00206 0.00359 0.00385 0.00460 0.00987 Eigenvalues --- 0.01226 0.01275 0.01299 0.01447 0.01489 Eigenvalues --- 0.01558 0.01573 0.01621 0.01654 0.01842 Eigenvalues --- 0.01984 0.02114 0.02133 0.02357 0.02436 Eigenvalues --- 0.03027 0.03220 0.03715 0.04140 0.04374 Eigenvalues --- 0.04501 0.04518 0.04740 0.04814 0.04913 Eigenvalues --- 0.05004 0.05036 0.05223 0.05306 0.05354 Eigenvalues --- 0.05628 0.05808 0.05909 0.05922 0.06111 Eigenvalues --- 0.06274 0.06316 0.06557 0.06923 0.07078 Eigenvalues --- 0.07557 0.07687 0.08121 0.08827 0.09031 Eigenvalues --- 0.10026 0.10416 0.10696 0.10966 0.11255 Eigenvalues --- 0.11435 0.11479 0.11643 0.12406 0.12983 Eigenvalues --- 0.13829 0.13921 0.15250 0.15321 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16734 0.17050 0.18306 0.18385 Eigenvalues --- 0.22069 0.22158 0.23654 0.23992 0.25000 Eigenvalues --- 0.25111 0.25724 0.26279 0.26388 0.27045 Eigenvalues --- 0.27284 0.27962 0.29357 0.29537 0.29782 Eigenvalues --- 0.29843 0.30455 0.32935 0.34501 0.34592 Eigenvalues --- 0.34634 0.34760 0.34772 0.34965 0.35025 Eigenvalues --- 0.35428 0.36438 0.37382 0.39067 0.39158 Eigenvalues --- 0.40287 0.41377 0.42706 0.43981 0.44182 Eigenvalues --- 0.44559 0.44746 0.46188 0.46553 0.46652 Eigenvalues --- 0.46792 0.48218 0.49516 0.51654 0.54915 Eigenvalues --- 0.55309 0.55807 0.55915 0.56146 0.56250 Eigenvalues --- 0.68730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-8.34767136D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.56121 -1.27354 -0.28767 Iteration 1 RMS(Cart)= 0.08800775 RMS(Int)= 0.00567723 Iteration 2 RMS(Cart)= 0.00861007 RMS(Int)= 0.00071263 Iteration 3 RMS(Cart)= 0.00008427 RMS(Int)= 0.00071159 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00071159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 -0.00013 -0.00007 -0.00010 -0.00018 2.58880 R2 2.42441 0.00023 -0.00016 0.00048 0.00031 2.42472 R3 2.60497 -0.00025 0.00016 -0.00067 -0.00051 2.60446 R4 2.89434 0.00007 0.00158 -0.00136 0.00025 2.89459 R5 2.65985 -0.00034 0.00250 -0.00214 0.00036 2.66020 R6 2.65820 -0.00023 -0.00047 -0.00064 -0.00109 2.65711 R7 2.58108 0.00016 -0.00095 0.00071 -0.00024 2.58084 R8 2.89217 -0.00007 0.00000 -0.00055 -0.00057 2.89160 R9 2.68006 0.00001 -0.00010 0.00022 0.00013 2.68018 R10 2.05664 -0.00007 0.00046 -0.00056 -0.00010 2.05653 R11 2.06065 0.00002 0.00025 -0.00007 0.00018 2.06083 R12 2.91514 -0.00052 -0.00975 0.00203 -0.00774 2.90741 R13 2.90538 -0.00007 -0.00025 -0.00052 -0.00078 2.90460 R14 2.90668 -0.00014 0.00136 -0.00193 -0.00057 2.90611 R15 2.72295 -0.00008 -0.00295 0.00090 -0.00205 2.72091 R16 2.88015 0.00041 0.00155 -0.00083 0.00070 2.88085 R17 2.66845 -0.00054 0.00076 -0.00237 -0.00159 2.66686 R18 2.06183 0.00040 -0.00036 0.00129 0.00093 2.06276 R19 2.91371 0.00017 -0.00251 0.00180 -0.00068 2.91304 R20 2.69617 0.00020 -0.00095 0.00065 -0.00030 2.69587 R21 2.06184 -0.00098 0.00674 -0.00508 0.00166 2.06349 R22 2.90113 -0.00004 0.00005 0.00128 0.00134 2.90247 R23 2.66180 0.00020 -0.00003 0.00042 0.00039 2.66219 R24 2.88109 -0.00034 0.00304 -0.00108 0.00192 2.88301 R25 2.69992 0.00001 -0.00058 0.00072 0.00014 2.70005 R26 2.05711 0.00001 -0.00010 0.00004 -0.00005 2.05705 R27 2.86659 -0.00005 0.00097 -0.00058 0.00039 2.86698 R28 2.06309 -0.00005 0.00011 -0.00020 -0.00009 2.06299 R29 2.73297 0.00031 0.00018 0.00120 0.00137 2.73434 R30 2.66524 -0.00001 0.00018 -0.00003 0.00014 2.66539 R31 2.06045 0.00008 -0.00014 0.00049 0.00035 2.06079 R32 2.65544 -0.00006 -0.00012 -0.00016 -0.00029 2.65515 R33 2.06287 0.00008 -0.00083 0.00071 -0.00012 2.06275 R34 1.89948 0.00006 -0.00020 0.00024 0.00004 1.89952 R35 1.90103 0.00001 0.00002 0.00002 0.00003 1.90106 R36 1.90219 -0.00002 0.00006 -0.00011 -0.00005 1.90214 R37 1.81572 0.00002 -0.00001 0.00009 0.00008 1.81580 R38 1.81437 0.00074 0.00346 0.00034 0.00380 1.81817 R39 3.87216 0.00011 0.06821 -0.01029 0.05787 3.93004 R40 1.81946 -0.00008 0.00009 -0.00022 -0.00013 1.81933 R41 1.80742 0.00002 0.00004 0.00004 0.00008 1.80749 R42 1.81124 -0.00001 0.00006 -0.00005 0.00000 1.81125 R43 1.80864 -0.00001 -0.00012 0.00012 0.00000 1.80864 R44 2.05762 -0.00165 -0.00735 -0.00016 -0.00742 2.05020 R45 3.34846 -0.00033 0.00188 -0.00029 0.00159 3.35005 R46 3.34356 -0.00165 -0.00561 -0.00141 -0.00702 3.33654 R47 3.34554 -0.00133 -0.00208 -0.00173 -0.00381 3.34173 A1 2.20788 -0.00039 -0.00053 -0.00167 -0.00221 2.20566 A2 1.98623 0.00025 0.00030 0.00118 0.00148 1.98771 A3 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-0.00203 0.00098 -0.00106 -1.13141 D135 -1.71515 0.00004 -0.00359 0.00151 -0.00208 -1.71724 D136 0.98361 0.00002 -0.00277 0.00161 -0.00117 0.98244 D137 -2.63202 -0.00002 0.00235 -0.00087 0.00148 -2.63054 D138 1.59918 -0.00001 0.00073 -0.00020 0.00053 1.59971 D139 -0.52182 0.00003 0.00181 -0.00053 0.00128 -0.52054 D140 -0.93663 -0.00006 -0.00181 -0.00098 -0.00280 -0.93943 D141 -3.02399 0.00002 -0.00223 0.00051 -0.00170 -3.02569 D142 1.15565 0.00000 -0.00461 0.00134 -0.00327 1.15238 D143 0.11328 0.00022 -0.09765 0.00057 -0.09494 0.01834 D144 2.22194 -0.00012 -0.10537 -0.01172 -0.12164 2.10030 D145 -1.94521 0.00011 -0.06166 -0.00342 -0.06467 -2.00988 D146 2.28519 -0.00004 -0.03412 -0.01292 -0.04341 2.24179 D147 -1.88933 -0.00038 -0.04183 -0.02521 -0.07011 -1.95944 D148 0.22670 -0.00015 0.00188 -0.01690 -0.01313 0.21357 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.632180 0.001800 NO RMS Displacement 0.092213 0.001200 NO Predicted change in Energy=-4.883275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985141 0.130529 0.768599 2 6 0 -0.791380 -1.314467 -1.196833 3 6 0 -3.311407 0.989287 -0.488080 4 6 0 0.744491 -0.418683 0.522360 5 6 0 -0.400422 -0.601845 1.533652 6 6 0 -1.740224 -0.532334 0.809678 7 6 0 -1.943183 0.862315 0.185163 8 6 0 -0.796475 1.021006 -0.824259 9 6 0 0.542673 0.974462 -0.094845 10 6 0 1.724530 1.390874 -0.950142 11 6 0 0.576747 -1.518831 -0.539012 12 7 0 2.934014 1.076890 -0.220598 13 7 0 1.997699 -0.554444 1.218192 14 7 0 4.248314 -0.074087 1.280470 15 8 0 -1.801029 -1.502861 -0.234133 16 8 0 -0.898702 -0.038399 -1.777516 17 8 0 -0.952940 -2.241191 -2.186925 18 8 0 -0.327743 -1.840320 2.206338 19 8 0 -1.828584 1.872175 1.160709 20 8 0 1.633817 2.781278 -1.169123 21 8 0 1.619199 -1.462250 -1.479356 22 8 0 -4.328451 1.107009 0.493406 23 1 0 -3.497464 0.154500 -1.161019 24 1 0 -3.327849 1.915220 -1.063980 25 1 0 -0.345764 0.213522 2.257327 26 1 0 -2.545583 -0.775241 1.505923 27 1 0 -0.901312 1.947650 -1.385750 28 1 0 0.496863 1.696121 0.723016 29 1 0 1.715475 0.868448 -1.907343 30 1 0 0.558164 -2.488214 -0.037561 31 1 0 3.799749 1.268461 -0.694094 32 1 0 4.248011 -0.647381 2.107129 33 1 0 4.828791 0.744091 1.363012 34 1 0 0.584037 -1.943639 2.495622 35 1 0 -2.701389 1.964321 1.556446 36 1 0 2.036810 2.994278 -2.010009 37 1 0 1.420459 -2.091165 -2.174794 38 1 0 -4.616236 0.234720 0.762327 39 1 0 -1.741203 -2.018287 -2.689164 40 1 0 -1.724903 -2.391094 3.644978 41 6 0 -2.494470 -2.473815 4.405222 42 17 0 -3.465320 -0.994283 4.299600 43 17 0 -3.464816 -3.914071 4.086612 44 17 0 -1.701688 -2.596750 5.981136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.495893 0.000000 3 C 6.477903 3.487140 0.000000 4 C 2.320081 2.473248 4.410632 0.000000 5 C 3.547353 2.848899 3.884962 1.538534 0.000000 6 C 4.771807 2.353322 2.543251 2.503852 1.524479 7 C 5.016402 2.823994 1.530168 2.996373 2.518392 8 C 4.198901 2.365010 2.537500 2.502132 2.889680 9 C 2.724592 2.869368 3.874118 1.537050 2.454826 10 C 2.476223 3.702639 5.073011 2.530461 3.828261 11 C 3.198530 1.531753 4.627202 1.537848 2.468129 12 N 1.369936 4.533232 6.251761 2.753677 4.124804 13 N 1.283107 3.766822 5.786284 1.439842 2.419246 14 N 1.378218 5.751008 7.836320 3.601424 4.685443 15 O 5.155662 1.407719 2.925155 2.868344 2.428702 16 O 4.647093 1.406080 2.922316 2.852040 3.395525 17 O 5.465223 1.365724 4.345622 3.680087 4.103099 18 O 4.114188 3.474630 4.916179 2.450820 1.411244 19 O 5.134104 4.097375 2.386789 3.503745 2.880886 20 O 3.550678 4.759987 5.303800 3.727166 4.784208 21 O 3.075068 2.431574 5.594956 2.420953 3.727920 22 O 7.383622 4.607746 1.418292 5.297482 4.408140 23 H 6.763738 3.079291 1.088271 4.599618 4.174323 24 H 6.811557 4.108796 1.090542 4.954547 4.653293 25 H 3.649401 3.803229 4.115108 2.144399 1.091566 26 H 5.652696 3.266938 2.770577 3.452407 2.152335 27 H 4.800798 3.269431 2.744600 3.456744 3.908160 28 H 2.940184 3.795923 4.058237 2.138686 2.596710 29 H 3.052416 3.399156 5.224792 2.915985 4.298747 30 H 3.660318 2.131400 5.222027 2.152020 2.635524 31 H 2.024339 5.291761 7.119615 3.696054 5.109045 32 H 1.997911 6.062726 8.158345 3.852071 4.683897 33 H 2.031953 6.509746 8.351616 4.329000 5.402345 34 H 3.612490 3.990220 5.716556 2.499000 1.922227 35 H 6.026617 4.688190 2.345826 4.315337 3.446763 36 H 4.101348 5.217777 5.910980 4.441991 5.606223 37 H 4.005960 2.540059 5.892771 3.244807 4.391612 38 H 7.602094 4.568130 1.958435 5.405730 4.366677 39 H 6.237938 1.903832 4.044233 4.364780 4.651471 40 H 6.067672 5.047150 5.570111 4.442865 3.068119 41 C 7.073455 5.968888 6.050195 5.458118 4.016867 42 Cl 7.439194 6.120723 5.184604 5.685188 4.147056 43 Cl 8.304814 6.466838 6.707776 6.529923 5.184492 44 Cl 7.521633 7.348208 7.569783 6.366004 5.045102 6 7 8 9 10 6 C 0.000000 7 C 1.541512 0.000000 8 C 2.444030 1.535922 0.000000 9 C 2.881009 2.504090 1.525625 0.000000 10 C 4.335922 3.875618 2.551101 1.517142 0.000000 11 C 2.856658 3.541798 2.901358 2.532776 3.154808 12 N 5.049710 4.898749 3.779429 2.396835 1.446953 13 N 3.760245 4.313341 3.802770 2.485703 2.925843 14 N 6.024468 6.356979 5.574855 4.089342 3.673040 15 O 1.426591 2.406257 2.779799 3.413132 4.616919 16 O 2.765087 2.398820 1.428807 2.436151 3.099793 17 O 3.538310 4.029781 3.538824 4.117534 4.678716 18 O 2.378358 3.741528 4.194212 3.738457 4.961432 19 O 2.431603 1.408773 2.393707 2.829340 4.160765 20 O 5.126386 4.279188 3.020564 2.368387 1.410463 21 O 4.170149 4.567799 3.525790 3.002223 2.903701 22 O 3.080000 2.417518 3.770742 4.908305 6.229205 23 H 2.728238 2.174625 2.856498 4.258142 5.370504 24 H 3.467229 2.141557 2.695355 4.099414 5.080791 25 H 2.143946 2.695653 3.217351 2.626987 3.995014 26 H 1.091954 2.188352 3.422811 3.893744 5.381280 27 H 3.416723 2.175135 1.088545 2.167631 2.719338 28 H 3.158810 2.634074 2.126632 1.091690 2.097570 29 H 4.613702 4.214783 2.739751 2.161447 1.090525 30 H 3.134624 4.187169 3.842990 3.463184 4.152173 31 H 6.016269 5.824029 4.604721 3.324767 2.094535 32 H 6.128260 6.656127 6.068229 4.605279 4.457504 33 H 6.714715 6.874660 6.041892 4.533125 3.924977 34 H 3.199433 4.427012 4.660102 3.902248 4.928792 35 H 2.777551 1.915649 3.191598 3.772337 5.118651 36 H 5.886732 5.020398 3.650659 3.159107 1.947239 37 H 4.618110 5.060289 4.052697 3.807199 3.703624 38 H 2.976922 2.805745 4.210235 5.281696 6.668925 39 H 3.801310 4.074361 3.688860 4.571994 5.163128 40 H 3.390301 4.754222 5.698990 5.518617 6.878735 41 C 4.155258 5.407640 6.514939 6.431597 7.836817 42 Cl 3.920320 4.763659 6.118665 6.265071 7.757791 43 Cl 5.014843 6.352207 7.455983 7.579070 8.968871 44 Cl 5.568417 6.754018 7.760218 7.396503 8.699582 11 12 13 14 15 11 C 0.000000 12 N 3.520776 0.000000 13 N 2.457014 2.368133 0.000000 14 N 4.344905 2.303332 2.302148 0.000000 15 O 2.397296 5.392210 4.176013 6.397653 0.000000 16 O 2.429511 4.284574 4.198775 5.987013 2.311033 17 O 2.361645 5.475813 4.811051 6.616057 2.253394 18 O 2.908334 5.003918 2.835065 4.991704 2.870601 19 O 4.491502 5.022233 4.531250 6.382081 3.652014 20 O 4.472737 2.344174 4.118098 4.581398 5.570119 21 O 1.405045 3.124171 2.871262 4.056585 3.640081 22 O 5.658789 7.297542 6.580723 8.693409 3.705212 23 H 4.448159 6.564991 6.029930 8.124665 2.546340 24 H 5.226296 6.373777 6.298334 8.176309 3.834462 25 H 3.416370 4.200293 2.676078 4.705584 3.357252 26 H 3.805737 6.036328 4.557735 6.833702 2.027705 27 H 3.862397 4.101894 4.630902 6.141237 3.747230 28 H 3.454709 2.685807 2.750046 4.185424 4.053385 29 H 2.977940 2.091267 3.445757 4.179210 4.559444 30 H 1.091560 4.288139 2.718207 4.602437 2.564245 31 H 4.263893 1.005184 3.198000 2.429516 6.265820 32 H 4.608652 3.180882 2.421312 1.005997 6.542495 33 H 5.178647 2.491737 3.118052 1.006569 7.180124 34 H 3.064233 4.692957 2.357993 4.289376 3.651628 35 H 5.222018 5.975215 5.342286 7.247734 4.004768 36 H 4.966262 2.771885 4.797524 5.013269 6.173087 37 H 1.927485 4.018247 3.769228 4.899410 3.806606 38 H 5.633427 7.660397 6.676431 8.885048 3.455070 39 H 3.200860 6.126304 5.602648 7.443939 2.509267 40 H 4.854298 6.976754 4.808361 6.829256 3.980233 41 C 5.898290 7.967067 5.832729 7.809475 4.790327 42 Cl 6.326581 8.103914 6.287536 8.334390 4.856259 43 Cl 6.593012 9.187316 7.025240 9.061582 5.220245 44 Cl 6.990387 8.570115 6.367269 7.991409 6.311580 16 17 18 19 20 16 O 0.000000 17 O 2.241172 0.000000 18 O 4.409536 4.455595 0.000000 19 O 3.626036 5.375238 4.138657 0.000000 20 O 3.838538 5.740421 6.049845 4.271160 0.000000 21 O 2.907933 2.779083 4.185434 5.474992 4.254878 22 O 4.269921 5.457902 5.256096 2.698167 6.412162 23 H 2.677843 3.642310 5.036420 3.335564 5.764553 24 H 3.197893 4.917007 5.813751 2.683075 5.037782 25 H 4.080339 5.113282 2.054554 2.480414 4.717274 26 H 3.746482 4.280497 2.558082 2.764430 6.105087 27 H 2.024321 4.265083 5.251742 2.711085 2.677451 28 H 3.347958 5.106086 3.922581 2.372820 2.459760 29 H 2.770044 4.107123 5.332404 4.793825 2.051964 30 H 3.339386 2.638981 2.497935 5.113258 5.495909 31 H 4.995711 6.093789 5.925641 5.956752 2.684311 32 H 6.476881 6.930298 4.729744 6.645967 5.415122 33 H 6.578707 7.412313 5.829256 6.755305 4.557379 34 H 4.907970 4.937315 0.962134 4.707777 6.071017 35 H 4.286709 5.895442 4.531208 0.962750 5.185573 36 H 4.227104 6.031587 6.836814 5.123850 0.956484 37 H 3.122529 2.378167 4.723711 6.114730 4.979719 38 H 4.510594 5.314881 4.978165 3.257449 7.019874 39 H 2.336851 0.960879 5.098576 5.474016 6.061115 40 H 5.968352 5.884682 2.079685 4.935362 7.823682 41 C 6.834031 6.773982 3.151367 5.464237 8.702418 42 Cl 6.665777 7.066954 3.865477 4.555011 8.376336 43 Cl 7.482899 6.961703 4.204414 6.687212 9.922021 44 Cl 8.208936 8.210010 4.087666 6.574489 9.548560 21 22 23 24 25 21 O 0.000000 22 O 6.772549 0.000000 23 H 5.375449 2.082051 0.000000 24 H 6.004425 2.019866 1.771531 0.000000 25 H 4.542256 4.446519 4.649923 4.776996 0.000000 26 H 5.170037 2.783286 2.980449 3.801963 2.526156 27 H 4.241362 3.997897 3.163209 2.447993 4.072817 28 H 4.010659 4.866563 4.677695 4.227267 2.293956 29 H 2.371623 6.507653 5.314268 5.219397 4.692772 30 H 2.063291 6.089874 4.969327 5.961952 3.658275 31 H 3.581650 8.216073 7.396502 7.166433 5.197024 32 H 4.520790 8.901556 8.444891 8.603285 4.676161 33 H 4.821668 9.205597 8.720371 8.590263 5.278004 34 H 4.135668 6.119466 5.867866 6.547092 2.361071 35 H 6.294836 2.124233 3.360625 2.694716 3.017532 36 H 4.507397 7.095451 6.278002 5.553279 5.623115 37 H 0.958471 7.099125 5.500610 6.311217 5.298568 38 H 6.839993 0.957093 2.226510 2.796322 4.524645 39 H 3.614570 5.156557 3.184444 4.542153 5.603213 40 H 6.189068 5.380297 5.720107 6.579366 3.257548 41 C 7.250779 5.611425 6.236751 7.061892 4.056127 42 Cl 7.711528 4.432554 5.580241 6.103450 3.919350 43 Cl 7.927082 6.234440 6.640178 7.779974 5.487421 44 Cl 8.244654 7.122703 7.861588 8.522672 4.858283 26 27 28 29 30 26 H 0.000000 27 H 4.298783 0.000000 28 H 3.997131 2.542647 0.000000 29 H 5.701641 2.878247 3.014771 0.000000 30 H 3.866505 4.860511 4.253340 4.012809 0.000000 31 H 7.019974 4.799965 3.619412 2.444623 5.005149 32 H 6.821343 6.741655 4.634532 4.982717 4.647939 33 H 7.530616 6.468256 4.481245 4.517015 5.536033 34 H 3.484132 5.693280 4.049394 5.345473 2.591187 35 H 2.744454 3.449213 3.315925 5.719043 5.743746 36 H 6.897056 3.180832 3.395007 2.152428 6.011211 37 H 5.568557 4.724959 4.857352 2.986281 2.338582 38 H 2.420860 4.620500 5.317991 6.900675 5.901577 39 H 4.448702 4.258282 5.518038 4.570898 3.541034 40 H 2.803578 6.694118 5.493581 7.299936 4.333926 41 C 3.360609 7.458073 6.316256 8.291129 5.390464 42 Cl 2.949326 6.895818 5.977385 8.296779 6.101739 43 Cl 4.166196 8.418911 7.647414 9.253939 5.935169 44 Cl 4.904853 8.692708 7.135139 9.268910 6.429886 31 32 33 34 35 31 H 0.000000 32 H 3.423192 0.000000 33 H 2.359148 1.681430 0.000000 34 H 5.552719 3.905883 5.150207 0.000000 35 H 6.914763 7.444354 7.630858 5.191168 0.000000 36 H 2.796074 5.924687 4.922984 6.840635 6.019215 37 H 4.374996 5.330519 5.671991 4.747015 6.881770 38 H 8.603406 9.008967 9.477807 5.898508 2.699775 39 H 6.744270 7.794518 8.198518 5.682809 5.899859 40 H 7.920963 6.409463 7.614962 2.617715 4.927994 41 C 8.923275 7.353785 8.558043 3.661265 5.277820 42 Cl 9.101550 8.026379 8.968711 4.533531 4.106315 43 Cl 10.123620 8.606818 9.894462 4.775673 6.445157 44 Cl 9.474406 7.362533 8.668070 4.218993 6.432779 36 37 38 39 40 36 H 0.000000 37 H 5.125307 0.000000 38 H 7.717774 7.104795 0.000000 39 H 6.313513 3.204059 5.025400 0.000000 40 H 8.667848 6.622160 4.854316 6.345124 0.000000 41 C 9.570148 7.666140 5.010862 7.148792 1.084918 42 Cl 9.273253 8.184850 3.917570 7.270763 2.325653 43 Cl 10.731354 8.148257 5.439587 7.244030 2.354102 44 Cl 10.444825 8.747720 6.614210 8.689666 2.345308 41 42 43 44 41 C 0.000000 42 Cl 1.772771 0.000000 43 Cl 1.765622 2.927546 0.000000 44 Cl 1.768367 2.916481 2.903993 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.758663 -2.619283 -0.439232 2 6 0 -1.373743 1.053005 1.753790 3 6 0 -0.332191 3.384243 -0.621214 4 6 0 -1.409746 -0.823824 0.143456 5 6 0 0.045061 -0.459314 -0.199698 6 6 0 0.283741 1.019485 0.083536 7 6 0 -0.600220 1.892174 -0.829309 8 6 0 -2.044922 1.518426 -0.465709 9 6 0 -2.288593 0.043787 -0.771641 10 6 0 -3.748148 -0.365310 -0.707941 11 6 0 -1.621554 -0.452703 1.620745 12 7 0 -3.808956 -1.809107 -0.781609 13 7 0 -1.591395 -2.236291 -0.068877 14 7 0 -3.048638 -3.965212 -0.501498 15 8 0 -0.029860 1.330792 1.439966 16 8 0 -2.234671 1.792449 0.923677 17 8 0 -1.608341 1.431097 3.044995 18 8 0 0.976140 -1.207025 0.552387 19 8 0 -0.381997 1.582896 -2.186278 20 8 0 -4.408682 0.207984 -1.814482 21 8 0 -2.915759 -0.805346 2.038871 22 8 0 0.906367 3.743838 -1.211314 23 1 0 -0.365029 3.646109 0.434571 24 1 0 -1.101973 3.949657 -1.147546 25 1 0 0.197992 -0.645573 -1.264327 26 1 0 1.342188 1.251792 -0.050950 27 1 0 -2.753403 2.148605 -1.000366 28 1 0 -1.972975 -0.134914 -1.801320 29 1 0 -4.210475 -0.015320 0.215642 30 1 0 -0.866646 -0.963757 2.221111 31 1 0 -4.724261 -2.218489 -0.710777 32 1 0 -2.233270 -4.546580 -0.405494 33 1 0 -3.656231 -4.251418 -1.251231 34 1 0 0.692263 -2.125252 0.507932 35 1 0 0.368467 2.116828 -2.466650 36 1 0 -5.323555 0.368494 -1.586215 37 1 0 -3.039812 -0.464267 2.925969 38 1 0 1.614242 3.597514 -0.583993 39 1 0 -1.594990 2.390821 3.090156 40 1 0 3.027622 -0.957826 0.319122 41 6 0 4.046229 -0.742614 0.013883 42 17 0 3.941808 0.513792 -1.232415 43 17 0 4.963215 -0.192270 1.418760 44 17 0 4.749901 -2.225878 -0.643304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2418635 0.1086463 0.0950355 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3331.7721194626 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3331.7286980622 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68383 LenP2D= 139863. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.73D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999568 0.027077 0.005146 -0.010186 Ang= 3.37 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27542700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3014 2687. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1367 535. Error on total polarization charges = 0.01192 SCF Done: E(RwB97XD) = -2614.95144759 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68383 LenP2D= 139863. 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 0.001063621 0.000185278 -0.000140970 2 6 -0.000162368 -0.000196870 0.000628433 3 6 0.000342264 0.000167646 -0.000039527 4 6 -0.001041443 0.000737001 -0.000285589 5 6 -0.002653587 -0.001699543 0.002079062 6 6 -0.000558028 0.000190527 0.000498508 7 6 0.000209939 -0.000030374 0.000146288 8 6 -0.000084363 -0.000238100 0.000294549 9 6 0.000594485 0.000197253 -0.000325546 10 6 -0.000339865 0.000441500 -0.000377504 11 6 -0.000214301 0.000311685 -0.000412665 12 7 -0.000185841 -0.000344641 0.000559364 13 7 -0.000061569 -0.000869774 -0.000058020 14 7 -0.000416762 0.000083439 -0.000113078 15 8 0.000195227 0.000746419 -0.000434356 16 8 0.000101661 -0.000050830 -0.000173468 17 8 -0.000093131 -0.000096938 -0.000185231 18 8 0.002316938 -0.001236828 0.000976205 19 8 -0.000186460 0.000529759 -0.000125046 20 8 0.000061171 -0.000134081 0.000103172 21 8 -0.000075257 -0.000388260 0.000234448 22 8 -0.000315569 0.000103053 -0.000168293 23 1 -0.000102874 -0.000024228 -0.000021751 24 1 -0.000000827 -0.000050415 0.000032289 25 1 -0.000418492 0.000601344 -0.000336552 26 1 0.001007767 -0.000002559 -0.001165850 27 1 -0.000008417 0.000032259 0.000041511 28 1 -0.000008509 -0.000008373 -0.000180464 29 1 0.000040963 0.000117100 0.000203738 30 1 -0.000013947 -0.000355354 -0.000095107 31 1 0.000027800 0.000169627 -0.000076591 32 1 0.000008284 0.000000085 0.000007114 33 1 0.000030604 -0.000040538 -0.000020560 34 1 0.000713397 0.000662852 -0.000504020 35 1 0.000019013 -0.000055066 0.000018399 36 1 -0.000003638 -0.000045065 0.000050632 37 1 0.000006006 -0.000026948 -0.000008071 38 1 0.000149293 -0.000006898 -0.000081441 39 1 0.000003933 -0.000015923 0.000019688 40 1 0.000620120 -0.001189274 -0.000583107 41 6 0.001562726 0.000812002 0.000144004 42 17 -0.001275273 -0.000918875 0.000720815 43 17 -0.000833913 0.001154213 -0.000849969 44 17 -0.000020779 0.000782714 0.000004559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653587 RMS 0.000595825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003478698 RMS 0.000452623 Search for a local minimum. Step number 6 out of a maximum of 264 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 5 6 DE= -4.67D-04 DEPred=-4.88D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 1.3880D+00 1.4290D+00 Trust test= 9.56D-01 RLast= 4.76D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00187 0.00359 0.00385 0.00471 0.00989 Eigenvalues --- 0.01225 0.01283 0.01326 0.01448 0.01519 Eigenvalues --- 0.01558 0.01574 0.01621 0.01654 0.01733 Eigenvalues --- 0.01985 0.02117 0.02133 0.02262 0.02434 Eigenvalues --- 0.03032 0.03227 0.03720 0.04142 0.04382 Eigenvalues --- 0.04505 0.04519 0.04748 0.04837 0.04921 Eigenvalues --- 0.05021 0.05065 0.05230 0.05314 0.05356 Eigenvalues --- 0.05649 0.05795 0.05916 0.05923 0.06114 Eigenvalues --- 0.06273 0.06312 0.06553 0.06906 0.07077 Eigenvalues --- 0.07560 0.07704 0.08131 0.08815 0.09032 Eigenvalues --- 0.10019 0.10406 0.10500 0.11005 0.11418 Eigenvalues --- 0.11498 0.11638 0.11824 0.12449 0.12959 Eigenvalues --- 0.13820 0.13958 0.15253 0.15322 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16017 0.17043 0.17145 0.17876 0.18378 Eigenvalues --- 0.22114 0.22159 0.23770 0.24291 0.24999 Eigenvalues --- 0.25105 0.25723 0.26279 0.26612 0.27061 Eigenvalues --- 0.27269 0.28201 0.29358 0.29539 0.29793 Eigenvalues --- 0.29850 0.30396 0.32744 0.34500 0.34596 Eigenvalues --- 0.34635 0.34761 0.34783 0.34965 0.35026 Eigenvalues --- 0.35475 0.36425 0.36993 0.39056 0.39131 Eigenvalues --- 0.40242 0.41345 0.42705 0.43982 0.44171 Eigenvalues --- 0.44552 0.44745 0.46550 0.46651 0.46722 Eigenvalues --- 0.47025 0.48225 0.49524 0.51655 0.54915 Eigenvalues --- 0.55309 0.55807 0.55876 0.56143 0.56251 Eigenvalues --- 0.68736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-3.35282869D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88063 0.78643 -0.58892 -0.07813 Iteration 1 RMS(Cart)= 0.03558785 RMS(Int)= 0.00083072 Iteration 2 RMS(Cart)= 0.00110803 RMS(Int)= 0.00047324 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00047324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58880 -0.00016 -0.00001 -0.00023 -0.00024 2.58856 R2 2.42472 0.00046 -0.00010 0.00052 0.00041 2.42513 R3 2.60446 -0.00040 0.00013 -0.00066 -0.00054 2.60392 R4 2.89459 -0.00017 0.00052 -0.00191 -0.00137 2.89322 R5 2.66020 -0.00082 0.00093 -0.00149 -0.00056 2.65964 R6 2.65711 0.00000 -0.00006 -0.00005 -0.00009 2.65702 R7 2.58084 0.00021 -0.00036 0.00046 0.00010 2.58095 R8 2.89160 0.00007 0.00008 0.00002 0.00008 2.89168 R9 2.68018 -0.00005 -0.00009 0.00008 -0.00001 2.68017 R10 2.05653 0.00005 0.00021 -0.00009 0.00012 2.05666 R11 2.06083 -0.00006 0.00008 -0.00015 -0.00007 2.06075 R12 2.90741 0.00047 -0.00312 0.00206 -0.00107 2.90634 R13 2.90460 0.00021 -0.00000 -0.00021 -0.00023 2.90438 R14 2.90611 0.00048 0.00064 0.00064 0.00128 2.90739 R15 2.72091 0.00033 -0.00097 0.00101 0.00004 2.72095 R16 2.88085 0.00054 0.00079 0.00098 0.00176 2.88261 R17 2.66686 0.00006 0.00077 -0.00114 -0.00035 2.66651 R18 2.06276 0.00020 -0.00025 0.00061 0.00036 2.06312 R19 2.91304 0.00059 -0.00093 0.00243 0.00152 2.91456 R20 2.69587 -0.00028 -0.00035 -0.00027 -0.00062 2.69524 R21 2.06349 -0.00149 0.00210 -0.00307 -0.00097 2.06253 R22 2.90247 -0.00010 -0.00019 0.00042 0.00024 2.90271 R23 2.66219 0.00025 -0.00004 0.00038 0.00034 2.66254 R24 2.88301 -0.00043 0.00098 -0.00084 0.00011 2.88313 R25 2.70005 0.00016 -0.00025 0.00039 0.00013 2.70019 R26 2.05705 0.00001 -0.00004 0.00003 -0.00000 2.05705 R27 2.86698 -0.00021 0.00036 -0.00064 -0.00029 2.86670 R28 2.06299 -0.00014 0.00005 -0.00031 -0.00025 2.06274 R29 2.73434 0.00025 -0.00011 0.00066 0.00055 2.73490 R30 2.66539 -0.00020 0.00005 -0.00030 -0.00025 2.66514 R31 2.06079 -0.00024 -0.00011 -0.00031 -0.00042 2.06037 R32 2.65515 -0.00022 -0.00003 -0.00031 -0.00034 2.65481 R33 2.06275 0.00027 -0.00032 0.00073 0.00040 2.06315 R34 1.89952 0.00009 -0.00008 0.00018 0.00010 1.89962 R35 1.90106 0.00001 0.00000 0.00001 0.00002 1.90108 R36 1.90214 -0.00002 0.00003 -0.00005 -0.00002 1.90212 R37 1.81580 -0.00002 -0.00001 -0.00000 -0.00001 1.81578 R38 1.81817 0.00045 0.00091 0.00044 0.00135 1.81952 R39 3.93004 -0.00060 0.02194 -0.01510 0.00680 3.93683 R40 1.81933 -0.00001 0.00005 -0.00006 -0.00001 1.81932 R41 1.80749 -0.00006 0.00000 -0.00006 -0.00005 1.80744 R42 1.81125 0.00002 0.00002 0.00000 0.00003 1.81128 R43 1.80864 -0.00006 -0.00005 -0.00003 -0.00007 1.80857 R44 2.05020 0.00028 -0.00137 -0.00045 -0.00174 2.04846 R45 3.35005 -0.00011 0.00102 -0.00128 -0.00026 3.34980 R46 3.33654 -0.00033 -0.00157 0.00019 -0.00138 3.33516 R47 3.34173 -0.00006 -0.00044 0.00022 -0.00022 3.34151 A1 2.20566 -0.00022 0.00006 -0.00057 -0.00052 2.20514 A2 1.98771 0.00016 -0.00007 0.00053 0.00046 1.98818 A3 2.08971 0.00006 0.00003 0.00004 0.00008 2.08979 A4 1.90610 0.00005 -0.00028 -0.00175 -0.00204 1.90406 A5 1.94616 0.00005 -0.00023 0.00023 0.00001 1.94617 A6 1.90336 0.00003 -0.00099 0.00133 0.00035 1.90370 A7 1.92745 -0.00011 0.00086 0.00047 0.00134 1.92879 A8 1.89666 0.00000 0.00013 -0.00003 0.00010 1.89675 A9 1.88325 -0.00003 0.00051 -0.00022 0.00028 1.88354 A10 1.92156 0.00051 -0.00030 0.00131 0.00101 1.92256 A11 1.94044 -0.00005 -0.00054 0.00043 -0.00011 1.94033 A12 1.89260 -0.00010 0.00090 -0.00080 0.00010 1.89271 A13 1.94871 -0.00024 0.00041 -0.00086 -0.00046 1.94826 A14 1.85893 -0.00015 -0.00050 0.00018 -0.00031 1.85862 A15 1.89882 0.00003 0.00006 -0.00030 -0.00024 1.89858 A16 1.84849 0.00038 -0.00291 0.00160 -0.00132 1.84717 A17 1.86222 -0.00000 0.00016 0.00052 0.00067 1.86289 A18 1.89528 -0.00026 -0.00081 -0.00008 -0.00087 1.89441 A19 1.93579 0.00009 0.00075 0.00185 0.00262 1.93841 A20 1.97556 -0.00012 0.00065 0.00109 0.00172 1.97728 A21 1.94016 -0.00007 0.00184 -0.00471 -0.00287 1.93729 A22 1.91392 -0.00064 0.00148 -0.00304 -0.00156 1.91235 A23 1.96001 -0.00156 0.00343 -0.00667 -0.00324 1.95678 A24 1.88555 0.00054 0.00143 -0.00147 -0.00003 1.88552 A25 1.88772 0.00227 -0.00585 0.01562 0.00981 1.89753 A26 1.90159 -0.00046 0.00226 -0.00676 -0.00457 1.89702 A27 1.91445 -0.00015 -0.00263 0.00208 -0.00062 1.91384 A28 1.92769 0.00012 0.00242 -0.00331 -0.00089 1.92679 A29 1.93255 0.00015 -0.00092 0.00412 0.00319 1.93575 A30 1.91266 -0.00001 -0.00204 0.00226 0.00022 1.91288 A31 1.88963 -0.00029 -0.00033 -0.00220 -0.00252 1.88710 A32 1.94171 0.00022 -0.00045 0.00161 0.00115 1.94287 A33 1.85851 -0.00021 0.00128 -0.00240 -0.00112 1.85739 A34 1.95094 0.00027 -0.00023 0.00059 0.00037 1.95131 A35 1.94964 -0.00040 0.00079 -0.00292 -0.00213 1.94751 A36 1.89434 -0.00010 0.00069 -0.00104 -0.00038 1.89397 A37 1.83530 -0.00009 -0.00102 0.00102 -0.00001 1.83529 A38 1.93616 0.00014 -0.00065 0.00262 0.00197 1.93812 A39 1.89685 0.00019 0.00040 -0.00020 0.00020 1.89705 A40 1.91555 0.00022 0.00084 0.00031 0.00113 1.91669 A41 1.88436 -0.00007 -0.00161 0.00060 -0.00100 1.88335 A42 1.93376 -0.00009 0.00023 -0.00039 -0.00016 1.93360 A43 1.93816 -0.00000 0.00048 0.00004 0.00053 1.93869 A44 1.93598 -0.00008 0.00024 -0.00066 -0.00043 1.93555 A45 1.85475 0.00002 -0.00026 0.00013 -0.00012 1.85463 A46 1.91229 -0.00010 0.00096 -0.00239 -0.00143 1.91085 A47 1.95289 0.00020 -0.00084 0.00257 0.00172 1.95462 A48 1.87951 -0.00001 -0.00039 -0.00004 -0.00043 1.87909 A49 1.98873 0.00005 -0.00023 0.00196 0.00174 1.99047 A50 1.87673 0.00003 0.00043 -0.00093 -0.00052 1.87621 A51 1.84793 -0.00018 0.00008 -0.00136 -0.00128 1.84665 A52 1.88321 -0.00006 0.00050 -0.00041 0.00009 1.88330 A53 1.88388 -0.00001 -0.00014 -0.00006 -0.00020 1.88368 A54 1.93572 0.00007 -0.00000 0.00035 0.00034 1.93606 A55 1.92405 -0.00002 0.00011 -0.00036 -0.00025 1.92379 A56 1.92361 -0.00001 -0.00030 -0.00005 -0.00034 1.92327 A57 1.91287 0.00003 -0.00016 0.00051 0.00035 1.91322 A58 1.87379 -0.00021 0.00003 0.00027 0.00028 1.87407 A59 1.94968 -0.00002 -0.00057 0.00179 0.00123 1.95091 A60 1.87608 0.00014 -0.00046 -0.00113 -0.00159 1.87450 A61 1.93068 0.00019 0.00093 0.00031 0.00125 1.93193 A62 1.89664 0.00014 0.00028 0.00043 0.00072 1.89736 A63 1.93462 -0.00023 -0.00023 -0.00167 -0.00190 1.93271 A64 2.14738 0.00022 -0.00006 0.00117 0.00111 2.14849 A65 2.02601 0.00002 -0.00036 0.00020 -0.00016 2.02585 A66 2.02758 -0.00023 0.00054 -0.00136 -0.00082 2.02676 A67 2.03773 0.00010 -0.00048 0.00085 0.00038 2.03811 A68 1.97091 0.00000 -0.00007 0.00018 0.00012 1.97102 A69 2.02454 0.00006 -0.00024 0.00048 0.00024 2.02478 A70 1.97796 -0.00002 0.00002 0.00002 0.00004 1.97800 A71 1.95925 0.00046 -0.00120 0.00167 0.00046 1.95972 A72 1.97351 0.00004 0.00018 -0.00012 0.00005 1.97356 A73 1.89501 0.00000 -0.00041 0.00042 0.00001 1.89502 A74 1.86122 0.00002 0.00207 -0.00329 -0.00356 1.85767 A75 2.12651 -0.00187 0.01416 -0.01521 -0.00259 2.12392 A76 1.98256 0.00130 0.01372 0.00387 0.01624 1.99880 A77 1.85407 -0.00004 -0.00011 -0.00009 -0.00021 1.85387 A78 1.90595 -0.00006 -0.00018 -0.00002 -0.00021 1.90575 A79 1.88108 0.00001 0.00028 -0.00019 0.00009 1.88118 A80 1.91178 -0.00028 0.00055 -0.00109 -0.00054 1.91124 A81 1.85780 0.00348 -0.01293 0.01347 0.00220 1.86000 A82 1.90242 -0.00074 0.00491 -0.00489 -0.00016 1.90226 A83 1.88786 -0.00002 0.00290 0.00103 0.00209 1.88995 A84 1.94880 -0.00272 0.00485 -0.01189 -0.00335 1.94545 A85 1.93546 -0.00116 0.00327 -0.00419 -0.00160 1.93385 A86 1.92889 0.00130 -0.00334 0.00697 0.00105 1.92994 A87 3.01066 -0.00006 -0.03148 -0.00040 -0.02990 2.98076 A88 3.29809 -0.00001 0.02496 0.01260 0.03806 3.33615 D1 -0.05156 -0.00012 0.00035 -0.00349 -0.00314 -0.05470 D2 -2.75160 -0.00009 -0.00008 -0.00315 -0.00324 -2.75484 D3 3.07503 -0.00006 0.00186 -0.00326 -0.00140 3.07364 D4 0.37499 -0.00003 0.00144 -0.00292 -0.00149 0.37351 D5 0.12283 0.00005 0.00119 -0.00025 0.00094 0.12378 D6 -3.00297 -0.00001 -0.00041 -0.00049 -0.00090 -3.00387 D7 2.96672 -0.00002 0.00012 -0.00060 -0.00048 2.96623 D8 0.64184 -0.00006 0.00040 -0.00132 -0.00092 0.64092 D9 -0.18878 0.00003 0.00153 -0.00039 0.00113 -0.18765 D10 -2.51366 -0.00001 0.00181 -0.00111 0.00070 -2.51296 D11 -1.11566 0.00001 -0.00022 -0.00258 -0.00280 -1.11845 D12 3.04801 -0.00008 -0.00104 -0.00423 -0.00528 3.04273 D13 0.92209 0.00013 -0.00010 -0.00251 -0.00262 0.91947 D14 1.01930 -0.00006 0.00053 -0.00303 -0.00250 1.01680 D15 -1.10022 -0.00014 -0.00030 -0.00469 -0.00498 -1.10520 D16 3.05705 0.00006 0.00064 -0.00297 -0.00233 3.05473 D17 3.09721 -0.00005 0.00038 -0.00230 -0.00192 3.09528 D18 0.97769 -0.00013 -0.00045 -0.00396 -0.00441 0.97328 D19 -1.14823 0.00008 0.00049 -0.00224 -0.00175 -1.14998 D20 1.11313 -0.00013 0.00204 -0.00205 -0.00002 1.11310 D21 -1.03303 -0.00016 0.00194 -0.00148 0.00046 -1.03257 D22 -3.09556 -0.00006 0.00075 -0.00147 -0.00073 -3.09629 D23 -1.09090 -0.00013 -0.00118 0.00040 -0.00077 -1.09167 D24 1.03173 -0.00010 -0.00109 -0.00134 -0.00244 1.02930 D25 3.10246 -0.00018 -0.00015 -0.00123 -0.00138 3.10107 D26 -2.97898 -0.00000 0.00010 -0.00110 -0.00100 -2.97998 D27 1.22798 -0.00008 0.00094 0.00026 0.00121 1.22919 D28 -0.86230 0.00006 -0.00045 -0.00017 -0.00062 -0.86292 D29 1.29396 0.00016 -0.00032 0.00154 0.00123 1.29519 D30 -2.93809 -0.00005 -0.00124 0.00129 0.00006 -2.93803 D31 -0.84703 -0.00012 0.00018 -0.00142 -0.00124 -0.84827 D32 -0.87501 0.00014 -0.00024 0.00141 0.00117 -0.87384 D33 1.17612 -0.00006 -0.00116 0.00116 -0.00000 1.17612 D34 -3.01601 -0.00014 0.00026 -0.00156 -0.00130 -3.01730 D35 -2.96178 0.00020 -0.00057 0.00203 0.00146 -2.96031 D36 -0.91064 -0.00000 -0.00149 0.00178 0.00030 -0.91035 D37 1.18041 -0.00008 -0.00006 -0.00094 -0.00100 1.17941 D38 -1.51960 0.00000 -0.00163 0.00232 0.00068 -1.51891 D39 0.64459 0.00013 -0.00225 0.00320 0.00095 0.64554 D40 2.71512 -0.00006 -0.00226 0.00247 0.00022 2.71534 D41 1.06391 -0.00001 0.00050 0.00529 0.00578 1.06969 D42 -3.12002 0.00140 -0.00364 0.01858 0.01499 -3.10503 D43 -1.00644 0.00060 -0.00385 0.01600 0.01217 -0.99426 D44 -0.99959 -0.00029 0.00098 0.00212 0.00309 -0.99650 D45 1.09967 0.00112 -0.00316 0.01541 0.01230 1.11197 D46 -3.06994 0.00032 -0.00338 0.01283 0.00949 -3.06045 D47 -3.09233 -0.00006 -0.00086 0.00746 0.00659 -3.08574 D48 -0.99307 0.00134 -0.00500 0.02075 0.01580 -0.97727 D49 1.12051 0.00055 -0.00521 0.01817 0.01299 1.13349 D50 -1.07999 -0.00015 -0.00204 -0.00208 -0.00411 -1.08409 D51 2.98006 -0.00030 -0.00184 -0.00475 -0.00658 2.97348 D52 0.95629 -0.00017 -0.00124 -0.00449 -0.00573 0.95056 D53 0.93393 0.00010 -0.00311 0.00034 -0.00276 0.93117 D54 -1.28921 -0.00004 -0.00291 -0.00232 -0.00524 -1.29445 D55 2.97020 0.00008 -0.00231 -0.00207 -0.00438 2.96582 D56 3.12857 -0.00002 0.00046 -0.00363 -0.00315 3.12542 D57 0.90544 -0.00016 0.00065 -0.00629 -0.00563 0.89981 D58 -1.11834 -0.00004 0.00126 -0.00604 -0.00477 -1.12312 D59 1.05335 0.00052 -0.00150 0.00445 0.00295 1.05630 D60 -3.09844 0.00048 -0.00161 0.00701 0.00539 -3.09305 D61 -0.97086 0.00040 -0.00112 0.00542 0.00429 -0.96657 D62 -0.95201 0.00003 0.00148 0.00133 0.00281 -0.94920 D63 1.17939 -0.00002 0.00136 0.00389 0.00525 1.18464 D64 -2.97621 -0.00009 0.00186 0.00230 0.00415 -2.97206 D65 3.11689 0.00017 -0.00137 0.00208 0.00073 3.11762 D66 -1.03490 0.00013 -0.00149 0.00465 0.00317 -1.03173 D67 1.09269 0.00005 -0.00100 0.00305 0.00207 1.09476 D68 -2.59499 -0.00006 0.00183 0.00271 0.00454 -2.59045 D69 -0.54759 0.00018 -0.00192 0.00529 0.00336 -0.54423 D70 1.64471 0.00014 0.00107 0.00484 0.00591 1.65062 D71 -1.10847 0.00006 0.00021 -0.00301 -0.00281 -1.11128 D72 0.98451 -0.00012 0.00077 -0.00525 -0.00448 0.98003 D73 3.02957 -0.00029 0.00055 -0.00436 -0.00381 3.02576 D74 3.03200 0.00093 -0.00124 -0.00286 -0.00411 3.02789 D75 -1.15820 0.00075 -0.00068 -0.00510 -0.00578 -1.16398 D76 0.88686 0.00058 -0.00090 -0.00421 -0.00511 0.88175 D77 0.95193 0.00006 0.00410 -0.01053 -0.00642 0.94551 D78 3.04491 -0.00012 0.00466 -0.01277 -0.00809 3.03683 D79 -1.19321 -0.00029 0.00444 -0.01188 -0.00742 -1.20063 D80 0.82201 -0.00019 -0.05930 0.00904 -0.05016 0.77185 D81 3.13690 0.00000 -0.02813 -0.00359 -0.03177 3.10512 D82 2.93638 -0.00044 -0.05919 0.01161 -0.04751 2.88887 D83 -1.03192 -0.00025 -0.02802 -0.00103 -0.02913 -1.06105 D84 -1.27489 0.00025 -0.06157 0.01383 -0.04760 -1.32249 D85 1.04000 0.00044 -0.03040 0.00120 -0.02921 1.01079 D86 -3.09006 -0.00022 -0.00409 0.00010 -0.00398 -3.09403 D87 1.07448 0.00017 -0.00427 0.00267 -0.00159 1.07289 D88 -0.97309 -0.00007 -0.00383 0.00101 -0.00282 -0.97590 D89 1.07450 -0.00030 -0.00423 -0.00153 -0.00575 1.06875 D90 -1.04415 0.00010 -0.00442 0.00104 -0.00337 -1.04752 D91 -3.09172 -0.00015 -0.00397 -0.00062 -0.00459 -3.09631 D92 -0.96194 0.00000 -0.00532 0.00179 -0.00353 -0.96547 D93 -3.08059 0.00040 -0.00551 0.00436 -0.00115 -3.08174 D94 1.15503 0.00015 -0.00506 0.00269 -0.00237 1.15265 D95 -1.04624 0.00006 -0.00132 0.00333 0.00201 -1.04423 D96 1.06939 0.00012 0.00089 0.00036 0.00125 1.07064 D97 -3.12430 0.00012 0.00087 -0.00021 0.00067 -3.12364 D98 3.08002 -0.00008 0.00397 -0.00116 0.00278 3.08280 D99 -1.08831 -0.00000 0.00406 -0.00056 0.00347 -1.08483 D100 0.93607 -0.00007 0.00295 -0.00027 0.00266 0.93873 D101 -1.08367 -0.00004 0.00349 -0.00144 0.00203 -1.08164 D102 1.03119 0.00004 0.00358 -0.00084 0.00273 1.03392 D103 3.05557 -0.00003 0.00247 -0.00055 0.00191 3.05749 D104 0.99044 0.00017 0.00238 0.00206 0.00442 0.99486 D105 3.10530 0.00025 0.00247 0.00266 0.00512 3.11042 D106 -1.15351 0.00018 0.00135 0.00295 0.00430 -1.14920 D107 0.64657 0.00030 -0.00084 0.00369 0.00286 0.64943 D108 -1.50335 -0.00006 -0.00059 0.00195 0.00136 -1.50199 D109 2.77027 -0.00014 0.00078 -0.00061 0.00017 2.77044 D110 1.13705 -0.00005 0.00166 -0.00125 0.00041 1.13746 D111 -2.94326 0.00018 0.00113 0.00175 0.00289 -2.94038 D112 -0.90098 0.00000 0.00138 0.00059 0.00197 -0.89901 D113 -0.94510 -0.00009 0.00282 -0.00222 0.00060 -0.94450 D114 1.25778 0.00013 0.00229 0.00078 0.00307 1.26085 D115 -2.98313 -0.00004 0.00253 -0.00038 0.00216 -2.98097 D116 -3.00350 -0.00007 0.00268 -0.00198 0.00069 -3.00281 D117 -0.80063 0.00016 0.00215 0.00101 0.00316 -0.79746 D118 1.24166 -0.00002 0.00240 -0.00014 0.00225 1.24390 D119 -1.05837 -0.00005 -0.00103 0.00212 0.00110 -1.05726 D120 1.04237 0.00016 -0.00073 0.00291 0.00217 1.04454 D121 -3.13375 0.00008 -0.00033 0.00221 0.00187 -3.13188 D122 -0.78677 0.00005 0.00099 0.00306 0.00405 -0.78272 D123 -2.86586 0.00011 0.00066 0.00375 0.00441 -2.86144 D124 1.32165 0.00004 0.00095 0.00296 0.00390 1.32556 D125 -2.96818 -0.00002 0.00057 0.00262 0.00318 -2.96501 D126 1.23592 0.00004 0.00024 0.00330 0.00353 1.23946 D127 -0.85975 -0.00003 0.00053 0.00251 0.00303 -0.85673 D128 1.25611 0.00003 0.00013 0.00356 0.00368 1.25979 D129 -0.82297 0.00009 -0.00020 0.00424 0.00404 -0.81893 D130 -2.91865 0.00002 0.00008 0.00345 0.00353 -2.91511 D131 0.39874 0.00004 -0.00111 0.00128 0.00016 0.39890 D132 3.09842 0.00007 -0.00089 0.00130 0.00041 3.09883 D133 2.45210 -0.00002 -0.00092 0.00076 -0.00016 2.45194 D134 -1.13141 0.00001 -0.00070 0.00079 0.00008 -1.13133 D135 -1.71724 -0.00000 -0.00124 0.00114 -0.00011 -1.71735 D136 0.98244 0.00002 -0.00103 0.00116 0.00013 0.98257 D137 -2.63054 -0.00007 0.00079 -0.00100 -0.00021 -2.63075 D138 1.59971 0.00002 0.00020 -0.00026 -0.00006 1.59965 D139 -0.52054 0.00003 0.00060 -0.00031 0.00029 -0.52024 D140 -0.93943 -0.00006 -0.00043 0.00097 0.00053 -0.93890 D141 -3.02569 0.00009 -0.00072 -0.00076 -0.00147 -3.02717 D142 1.15238 -0.00006 -0.00155 -0.00040 -0.00195 1.15043 D143 0.01834 0.00078 -0.02828 -0.00820 -0.03507 -0.01673 D144 2.10030 -0.00057 -0.02982 -0.01498 -0.04780 2.05250 D145 -2.00988 0.00049 -0.01709 -0.00689 -0.02370 -2.03357 D146 2.24179 0.00021 -0.00839 -0.02970 -0.03569 2.20610 D147 -1.95944 -0.00114 -0.00992 -0.03648 -0.04842 -2.00786 D148 0.21357 -0.00008 0.00280 -0.02839 -0.02432 0.18925 Item Value Threshold Converged? Maximum Force 0.003479 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.258242 0.001800 NO RMS Displacement 0.036087 0.001200 NO Predicted change in Energy=-1.469660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.975587 0.118089 0.778699 2 6 0 -0.790381 -1.309919 -1.220418 3 6 0 -3.315832 0.976186 -0.507446 4 6 0 0.735862 -0.428869 0.515203 5 6 0 -0.411524 -0.621539 1.521054 6 6 0 -1.748720 -0.551256 0.790407 7 6 0 -1.953160 0.848995 0.177017 8 6 0 -0.800160 1.021520 -0.823117 9 6 0 0.535158 0.970916 -0.086855 10 6 0 1.721464 1.403023 -0.927821 11 6 0 0.573208 -1.520378 -0.556809 12 7 0 2.927239 1.079707 -0.195637 13 7 0 1.986456 -0.574135 1.213862 14 7 0 4.236298 -0.092747 1.293343 15 8 0 -1.803547 -1.509905 -0.264206 16 8 0 -0.894952 -0.027894 -1.788226 17 8 0 -0.946115 -2.226561 -2.220850 18 8 0 -0.326928 -1.859641 2.192640 19 8 0 -1.851317 1.852242 1.161027 20 8 0 1.629449 2.796510 -1.124688 21 8 0 1.621813 -1.460011 -1.489778 22 8 0 -4.343099 1.081448 0.464758 23 1 0 -3.492262 0.146387 -1.189193 24 1 0 -3.330942 1.906775 -1.075754 25 1 0 -0.365751 0.193397 2.246116 26 1 0 -2.556285 -0.804277 1.479656 27 1 0 -0.904010 1.953824 -1.375342 28 1 0 0.481572 1.682253 0.739355 29 1 0 1.719880 0.896037 -1.893080 30 1 0 0.549709 -2.494396 -0.064158 31 1 0 3.795157 1.281056 -0.661120 32 1 0 4.232901 -0.678664 2.111107 33 1 0 4.815602 0.724587 1.390956 34 1 0 0.595984 -1.971036 2.443441 35 1 0 -2.727480 1.936228 1.551104 36 1 0 2.037428 3.023733 -1.959393 37 1 0 1.426415 -2.084021 -2.190583 38 1 0 -4.629157 0.205570 0.723528 39 1 0 -1.731991 -1.999133 -2.724785 40 1 0 -1.695125 -2.400358 3.667675 41 6 0 -2.449953 -2.427659 4.445199 42 17 0 -3.328664 -0.891036 4.350891 43 17 0 -3.519656 -3.801983 4.159188 44 17 0 -1.633720 -2.589561 6.005413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496464 0.000000 3 C 6.478615 3.480302 0.000000 4 C 2.320552 2.473468 4.408652 0.000000 5 C 3.545513 2.851853 3.886198 1.537970 0.000000 6 C 4.771502 2.353167 2.544276 2.502771 1.525410 7 C 5.018844 2.822372 1.530209 2.996356 2.519037 8 C 4.199793 2.365069 2.535805 2.500818 2.888912 9 C 2.726204 2.871275 3.873893 1.536930 2.453057 10 C 2.477114 3.708777 5.072795 2.531711 3.826941 11 C 3.199934 1.531028 4.621678 1.538525 2.468830 12 N 1.369809 4.536649 6.251710 2.753766 4.121723 13 N 1.283324 3.765358 5.786247 1.439866 2.418041 14 N 1.377934 5.750478 7.837099 3.601601 4.683345 15 O 5.155399 1.407423 2.920072 2.867876 2.431887 16 O 4.646664 1.406033 2.917059 2.850635 3.396681 17 O 5.465750 1.365778 4.336923 3.680588 4.106546 18 O 4.100884 3.487971 4.926045 2.447534 1.411057 19 O 5.143196 4.098308 2.386646 3.509139 2.884825 20 O 3.550903 4.767336 5.305692 3.727038 4.780019 21 O 3.077189 2.431823 5.592886 2.422419 3.728619 22 O 7.388490 4.602201 1.418287 5.299005 4.412846 23 H 6.760656 3.069522 1.088336 4.594880 4.174458 24 H 6.812540 4.101524 1.090504 4.952300 4.653900 25 H 3.650140 3.802252 4.110698 2.144021 1.091756 26 H 5.651876 3.265652 2.774083 3.450990 2.152930 27 H 4.802196 3.269392 2.743338 3.455513 3.906935 28 H 2.944193 3.796270 4.058733 2.138164 2.591550 29 H 3.052934 3.408830 5.223485 2.919502 4.301421 30 H 3.663382 2.129733 5.213814 2.153303 2.635234 31 H 2.024170 5.296520 7.119180 3.696872 5.106654 32 H 1.997740 6.060602 8.159578 3.852089 4.682105 33 H 2.031836 6.510417 8.353888 4.329167 5.399244 34 H 3.577474 3.972775 5.718055 2.473043 1.920159 35 H 6.035496 4.687339 2.346373 4.319897 3.450612 36 H 4.101226 5.227152 5.912528 4.442765 5.603470 37 H 4.008224 2.540598 5.889544 3.246178 4.392393 38 H 7.605447 4.561999 1.958052 5.406417 4.371337 39 H 6.238454 1.903882 4.034560 4.365037 4.654948 40 H 6.041880 5.089310 5.608866 4.442358 3.069172 41 C 7.025706 6.008555 6.071623 5.439618 3.995984 42 Cl 7.315905 6.136597 5.204817 5.607715 4.073121 43 Cl 8.305592 6.526828 6.682060 6.539569 5.170635 44 Cl 7.476338 7.386565 7.613238 6.358138 5.047411 6 7 8 9 10 6 C 0.000000 7 C 1.542318 0.000000 8 C 2.444759 1.536047 0.000000 9 C 2.881439 2.505239 1.525685 0.000000 10 C 4.337474 3.876916 2.552468 1.516991 0.000000 11 C 2.854039 3.540476 2.901432 2.535518 3.162660 12 N 5.049446 4.900040 3.780294 2.397023 1.447246 13 N 3.759172 4.315197 3.802713 2.487029 2.926804 14 N 6.023588 6.359439 5.575563 4.090814 3.673594 15 O 1.426262 2.404469 2.779799 3.414010 4.620740 16 O 2.766256 2.398107 1.428877 2.436698 3.103780 17 O 3.538148 4.027772 3.539067 4.119704 4.686339 18 O 2.387388 3.747543 4.197597 3.735149 4.957637 19 O 2.434068 1.408955 2.394130 2.833586 4.162913 20 O 5.127099 4.280460 3.023993 2.367987 1.410329 21 O 4.169601 4.570574 3.531061 3.009720 2.919365 22 O 3.082624 2.418396 3.770230 4.910590 6.230699 23 H 2.728638 2.174632 2.854345 4.256185 5.369394 24 H 3.468126 2.141639 2.693021 4.098840 5.079612 25 H 2.141541 2.689024 3.208533 2.618955 3.986670 26 H 1.091442 2.189506 3.423488 3.893878 5.382123 27 H 3.417517 2.175128 1.088544 2.167374 2.719700 28 H 3.156797 2.634096 2.126199 1.091557 2.096373 29 H 4.618110 4.216484 2.740651 2.161393 1.090303 30 H 3.128714 4.183394 3.841853 3.465417 4.160385 31 H 6.016549 5.825144 4.605490 3.324689 2.094328 32 H 6.127011 6.658964 6.068937 4.607109 4.458231 33 H 6.714072 6.877883 6.043763 4.535064 3.925646 34 H 3.200926 4.425764 4.644890 3.880873 4.900651 35 H 2.779246 1.915662 3.191892 3.776181 5.120788 36 H 5.888706 5.021805 3.654023 3.158682 1.946965 37 H 4.617050 5.062572 4.058570 3.814793 3.720363 38 H 2.978956 2.805999 4.209407 5.283240 6.670175 39 H 3.801737 4.072002 3.689038 4.573820 5.170115 40 H 3.420633 4.775937 5.716417 5.516897 6.874400 41 C 4.167748 5.403762 6.509517 6.403180 7.806676 42 Cl 3.910080 4.726621 6.068077 6.171675 7.657108 43 Cl 5.005211 6.320063 7.448839 7.566437 8.968784 44 Cl 5.600376 6.774653 7.769398 7.382192 8.675697 11 12 13 14 15 11 C 0.000000 12 N 3.525954 0.000000 13 N 2.455182 2.367901 0.000000 14 N 4.345045 2.303333 2.302138 0.000000 15 O 2.394722 5.393619 4.174263 6.396407 0.000000 16 O 2.428866 4.286288 4.196835 5.985816 2.311826 17 O 2.361370 5.480489 4.809130 6.615143 2.253274 18 O 2.912870 4.993319 2.821751 4.975308 2.887699 19 O 4.494870 5.027121 4.540772 6.392148 3.652068 20 O 4.480363 2.344101 4.117951 4.581522 5.574146 21 O 1.404866 3.135141 2.868346 4.055947 3.638352 22 O 5.655367 7.300270 6.585240 8.698928 3.700787 23 H 4.439152 6.562640 6.025793 8.121011 2.539816 24 H 5.220831 6.373655 6.298570 8.177642 3.829524 25 H 3.416879 4.194220 2.680958 4.708345 3.357113 26 H 3.801804 6.035316 4.556326 6.832289 2.026222 27 H 3.862933 4.102957 4.631344 6.142727 3.747160 28 H 3.456196 2.686738 2.753384 4.189928 4.052009 29 H 2.989906 2.091116 3.447544 4.178917 4.566872 30 H 1.091773 4.294665 2.717532 4.604527 2.558722 31 H 4.270816 1.005235 3.198232 2.429376 6.268372 32 H 4.606474 3.180831 2.421257 1.006006 6.540013 33 H 5.179919 2.491847 3.118030 1.006557 7.179530 34 H 3.033992 4.659025 2.323060 4.254713 3.647155 35 H 5.223597 5.980015 5.351341 7.257918 4.003103 36 H 4.975955 2.771612 4.797583 5.012760 6.179047 37 H 1.927400 4.030070 3.766118 4.898812 3.804365 38 H 5.628745 7.662121 6.679424 8.888756 3.450007 39 H 3.200511 6.130601 5.600929 7.443126 2.509764 40 H 4.875035 6.957175 4.786474 6.792960 4.032908 41 C 5.914622 7.921690 5.792997 7.751901 4.841344 42 Cl 6.301285 7.980668 6.179958 8.198446 4.899806 43 Cl 6.648149 9.184653 7.029311 9.062357 5.269257 44 Cl 7.005458 8.527538 6.334555 7.930624 6.364167 16 17 18 19 20 16 O 0.000000 17 O 2.241410 0.000000 18 O 4.418737 4.471790 0.000000 19 O 3.625967 5.375232 4.143195 0.000000 20 O 3.845795 5.750334 6.042501 4.269879 0.000000 21 O 2.911037 2.777826 4.185391 5.482739 4.272156 22 O 4.265711 5.449304 5.269270 2.699610 6.413978 23 H 2.671186 3.630160 5.047800 3.335593 5.767082 24 H 3.191334 4.907455 5.821717 2.682434 5.039792 25 H 4.074915 5.113394 2.054102 2.477113 4.703120 26 H 3.747245 4.278934 2.567522 2.766876 6.104805 27 H 2.024292 4.265240 5.254144 2.709406 2.681671 28 H 3.347848 5.106851 3.912892 2.376778 2.456390 29 H 2.775246 4.118929 5.336318 4.795346 2.051926 30 H 3.338126 2.638284 2.502907 5.114614 5.503113 31 H 4.998083 6.100475 5.916038 5.960633 2.683614 32 H 6.474810 6.927051 4.710987 6.657766 5.415271 33 H 6.579047 7.412948 5.810900 6.765522 4.557731 34 H 4.889344 4.919244 0.962848 4.717130 6.043930 35 H 4.285680 5.893192 4.536831 0.962743 5.184860 36 H 4.235632 6.044458 6.832049 5.121694 0.956456 37 H 3.127027 2.377000 4.726225 6.121355 4.999694 38 H 4.506406 5.305603 4.993251 3.258731 7.021326 39 H 2.337426 0.960872 5.116124 5.472373 6.071061 40 H 6.002976 5.938514 2.083283 4.938855 7.811977 41 C 6.858023 6.836533 3.147047 5.427864 8.657778 42 Cl 6.660084 7.116737 3.821866 4.459076 8.256079 43 Cl 7.516951 7.057617 4.222975 6.613818 9.898118 44 Cl 8.237034 8.262928 4.096063 6.576096 9.512959 21 22 23 24 25 21 O 0.000000 22 O 6.771957 0.000000 23 H 5.368858 2.081782 0.000000 24 H 6.003037 2.019605 1.771401 0.000000 25 H 4.543245 4.447602 4.645281 4.771042 0.000000 26 H 5.167594 2.789029 2.983718 3.805262 2.526114 27 H 4.248193 3.996792 3.162361 2.445806 4.062485 28 H 4.017837 4.869684 4.676488 4.228510 2.281441 29 H 2.392328 6.507956 5.312613 5.215402 4.687910 30 H 2.061978 6.083255 4.957517 5.954250 3.660556 31 H 3.594934 8.218191 7.394107 7.165524 5.191163 32 H 4.516044 8.908212 8.441021 8.605365 4.682555 33 H 4.824043 9.212329 8.718492 8.593510 5.278247 34 H 4.096789 6.134116 5.864577 6.545448 2.376687 35 H 6.300615 2.126270 3.361198 2.695444 3.016332 36 H 4.527387 7.096486 6.280908 5.554081 5.610024 37 H 0.958487 7.096360 5.492803 6.308863 5.299320 38 H 6.837215 0.957054 2.225878 2.795867 4.527146 39 H 3.614401 5.145974 3.171728 4.531233 5.602112 40 H 6.203681 5.421570 5.771030 6.612671 3.242782 41 C 7.262202 5.633982 6.281600 7.074206 4.006220 42 Cl 7.677524 4.474572 5.638754 6.105426 3.792746 43 Cl 7.989390 6.178574 6.647974 7.747913 5.437833 44 Cl 8.249380 7.177458 7.918457 8.558068 4.846124 26 27 28 29 30 26 H 0.000000 27 H 4.299784 0.000000 28 H 3.994928 2.542741 0.000000 29 H 5.705436 2.876067 3.013513 0.000000 30 H 3.858375 4.859955 4.253784 4.026076 0.000000 31 H 7.019426 4.800510 3.619687 2.443919 5.014313 32 H 6.819645 6.743380 4.639839 4.982817 4.646995 33 H 7.529277 6.471275 4.486149 4.516391 5.538687 34 H 3.496713 5.677817 4.032805 5.318708 2.562050 35 H 2.746777 3.448107 3.319857 5.720438 5.742775 36 H 6.898037 3.184004 3.391681 2.152283 6.021210 37 H 5.565096 4.732831 4.864370 3.009215 2.336387 38 H 2.426587 4.619347 5.319811 6.901714 5.893295 39 H 4.447973 4.258217 5.518399 4.581392 3.539827 40 H 2.841918 6.709455 5.475471 7.310983 4.355996 41 C 3.382473 7.447552 6.262467 8.283009 5.416339 42 Cl 2.974573 6.838268 5.846614 8.226092 6.091404 43 Cl 4.134516 8.402496 7.601442 9.281922 6.008841 44 Cl 4.951853 8.697722 7.103114 9.261869 6.451055 31 32 33 34 35 31 H 0.000000 32 H 3.423063 0.000000 33 H 2.358386 1.681449 0.000000 34 H 5.518071 3.873995 5.116570 0.000000 35 H 6.918668 7.456417 7.641453 5.206571 0.000000 36 H 2.795003 5.924256 4.922313 6.812519 6.017524 37 H 4.390210 5.325028 5.674706 4.709199 6.886034 38 H 8.604823 9.013508 9.482527 5.915895 2.701192 39 H 6.750386 7.791625 8.199326 5.668404 5.895871 40 H 7.901549 6.366210 7.572206 2.632916 4.934735 41 C 8.878652 7.291605 8.488424 3.673319 5.243693 42 Cl 8.977029 7.889170 8.814790 4.495289 4.024133 43 Cl 10.128136 8.605341 9.880763 4.820233 6.352693 44 Cl 9.428523 7.296190 8.594798 4.247564 6.443597 36 37 38 39 40 36 H 0.000000 37 H 5.149363 0.000000 38 H 7.719032 7.099593 0.000000 39 H 6.326415 3.204388 5.014494 0.000000 40 H 8.661213 6.645545 4.905855 6.405145 0.000000 41 C 9.532736 7.692719 5.053085 7.218572 1.083999 42 Cl 9.161880 8.174648 4.006443 7.337740 2.326647 43 Cl 10.719544 8.230103 5.394001 7.337241 2.352669 44 Cl 10.412710 8.763239 6.684588 8.750693 2.346186 41 42 43 44 41 C 0.000000 42 Cl 1.772636 0.000000 43 Cl 1.764889 2.923498 0.000000 44 Cl 1.768252 2.914665 2.904353 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.705560 -2.647115 -0.404321 2 6 0 -1.420586 1.090006 1.740662 3 6 0 -0.359880 3.386978 -0.649176 4 6 0 -1.395359 -0.819566 0.168739 5 6 0 0.061143 -0.444269 -0.152362 6 6 0 0.275235 1.043098 0.109899 7 6 0 -0.599369 1.887608 -0.839109 8 6 0 -2.047054 1.499561 -0.502851 9 6 0 -2.263780 0.015965 -0.785141 10 6 0 -3.718353 -0.413453 -0.752309 11 6 0 -1.642815 -0.421048 1.634006 12 7 0 -3.756399 -1.859595 -0.794099 13 7 0 -1.553267 -2.239082 -0.013616 14 7 0 -2.975688 -3.997787 -0.442002 15 8 0 -0.073835 1.378855 1.451405 16 8 0 -2.273174 1.798721 0.875940 17 8 0 -1.689396 1.491598 3.018088 18 8 0 0.982469 -1.178319 0.624432 19 8 0 -0.345541 1.561027 -2.185983 20 8 0 -4.355468 0.124121 -1.889906 21 8 0 -2.938237 -0.787037 2.035978 22 8 0 0.886315 3.758382 -1.215388 23 1 0 -0.422009 3.665015 0.401209 24 1 0 -1.125815 3.931502 -1.202381 25 1 0 0.235166 -0.641295 -1.211998 26 1 0 1.333138 1.286351 -0.003739 27 1 0 -2.751223 2.108992 -1.066471 28 1 0 -1.919331 -0.178294 -1.802547 29 1 0 -4.211503 -0.049855 0.149556 30 1 0 -0.892013 -0.906506 2.260580 31 1 0 -4.667786 -2.280167 -0.739409 32 1 0 -2.155543 -4.565359 -0.310578 33 1 0 -3.559394 -4.310227 -1.200174 34 1 0 0.677317 -2.091513 0.618306 35 1 0 0.404094 2.100947 -2.456919 36 1 0 -5.278609 0.275904 -1.690957 37 1 0 -3.084173 -0.430328 2.913565 38 1 0 1.580990 3.633105 -0.569104 39 1 0 -1.690377 2.452142 3.043185 40 1 0 3.039696 -0.952468 0.385944 41 6 0 4.041955 -0.739020 0.032433 42 17 0 3.873299 0.427627 -1.291475 43 17 0 4.990694 -0.072985 1.363268 44 17 0 4.758731 -2.247815 -0.547640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2404048 0.1092684 0.0952627 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3332.8213229392 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3332.7778710199 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68419 LenP2D= 139924. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.72D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999941 0.010108 0.002010 -0.003475 Ang= 1.25 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27706563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 3028 2583. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3039 2967. Error on total polarization charges = 0.01191 SCF Done: E(RwB97XD) = -2614.95162789 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68419 LenP2D= 139924. 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 0.000671066 0.000238321 0.000114466 2 6 0.000038252 -0.000264200 0.000573842 3 6 0.000126368 -0.000004003 -0.000092772 4 6 -0.000551755 0.000609208 -0.000468421 5 6 -0.002590071 -0.001286539 0.001966638 6 6 -0.000406788 -0.000021355 0.000669936 7 6 0.000278342 0.000249213 0.000349109 8 6 -0.000056846 -0.000203914 0.000133376 9 6 0.000515222 -0.000016223 -0.000292682 10 6 -0.000319594 0.000179654 -0.000084937 11 6 -0.000117267 0.000117964 -0.000426318 12 7 -0.000155055 -0.000361458 0.000319444 13 7 0.000064335 -0.000678390 -0.000116526 14 7 -0.000337005 0.000022596 -0.000122791 15 8 0.000186095 0.000498730 -0.000430481 16 8 0.000147975 -0.000057299 -0.000155700 17 8 -0.000123435 -0.000005282 -0.000190837 18 8 0.001811634 -0.001433093 0.000267819 19 8 -0.000079691 0.000251539 -0.000156037 20 8 0.000035004 -0.000262284 0.000011345 21 8 -0.000000835 0.000217871 0.000206614 22 8 -0.000168745 0.000099776 -0.000093858 23 1 -0.000130161 0.000040699 0.000037883 24 1 0.000060626 -0.000031877 0.000036696 25 1 -0.000261724 0.000474458 -0.000242356 26 1 0.000713045 0.000086744 -0.000900509 27 1 -0.000054959 0.000044092 0.000042050 28 1 -0.000020178 0.000026386 -0.000086462 29 1 0.000051350 -0.000031368 -0.000084837 30 1 -0.000034736 -0.000202577 0.000062305 31 1 0.000047518 0.000186742 -0.000034497 32 1 0.000016491 0.000004214 0.000002018 33 1 0.000032837 -0.000065331 -0.000043245 34 1 0.000396415 0.000898892 -0.000237069 35 1 0.000013767 -0.000042069 0.000025034 36 1 -0.000001485 0.000027537 0.000052415 37 1 -0.000024395 0.000030980 -0.000002849 38 1 0.000145863 -0.000003996 -0.000052553 39 1 0.000007537 -0.000025750 0.000012640 40 1 0.000945664 -0.000830623 -0.000865278 41 6 0.000865109 0.000887088 0.000698581 42 17 -0.001020978 -0.000569876 0.000510819 43 17 -0.000886520 0.000572416 -0.000854633 44 17 0.000171708 0.000632387 -0.000057380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590071 RMS 0.000507474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002573448 RMS 0.000354941 Search for a local minimum. Step number 7 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.80D-04 DEPred=-1.47D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.3343D+00 4.5834D-01 Trust test= 1.23D+00 RLast= 1.53D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00145 0.00357 0.00397 0.00500 0.00995 Eigenvalues --- 0.01157 0.01261 0.01426 0.01448 0.01557 Eigenvalues --- 0.01569 0.01608 0.01631 0.01649 0.01779 Eigenvalues --- 0.01985 0.02133 0.02141 0.02280 0.02442 Eigenvalues --- 0.03011 0.03189 0.03732 0.04137 0.04379 Eigenvalues --- 0.04495 0.04515 0.04727 0.04811 0.04892 Eigenvalues --- 0.04984 0.05016 0.05222 0.05341 0.05438 Eigenvalues --- 0.05594 0.05793 0.05913 0.05968 0.06130 Eigenvalues --- 0.06257 0.06281 0.06573 0.06886 0.07082 Eigenvalues --- 0.07559 0.07662 0.08143 0.08734 0.09037 Eigenvalues --- 0.09828 0.10359 0.10376 0.10522 0.11088 Eigenvalues --- 0.11429 0.11546 0.11819 0.12073 0.12650 Eigenvalues --- 0.13632 0.13856 0.14847 0.15270 0.15379 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16011 0.16032 0.17105 0.17613 0.18386 Eigenvalues --- 0.22123 0.22266 0.23778 0.24370 0.25000 Eigenvalues --- 0.25131 0.25288 0.25806 0.26631 0.27028 Eigenvalues --- 0.27267 0.27585 0.29358 0.29621 0.29779 Eigenvalues --- 0.29881 0.30472 0.32701 0.34490 0.34588 Eigenvalues --- 0.34636 0.34760 0.34850 0.34965 0.35035 Eigenvalues --- 0.35649 0.35997 0.36546 0.39047 0.39073 Eigenvalues --- 0.40138 0.41328 0.42705 0.43979 0.44174 Eigenvalues --- 0.44725 0.44998 0.46548 0.46638 0.46663 Eigenvalues --- 0.46841 0.48229 0.49474 0.51636 0.54915 Eigenvalues --- 0.55309 0.55809 0.55936 0.56144 0.56250 Eigenvalues --- 0.68770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.05966768D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.99436 -1.60665 -1.80968 1.19942 0.22256 Iteration 1 RMS(Cart)= 0.03997087 RMS(Int)= 0.00107598 Iteration 2 RMS(Cart)= 0.00116808 RMS(Int)= 0.00092686 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00092686 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00092686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58856 -0.00017 -0.00048 -0.00008 -0.00053 2.58803 R2 2.42513 0.00018 0.00108 -0.00051 0.00059 2.42573 R3 2.60392 -0.00032 -0.00141 0.00011 -0.00131 2.60261 R4 2.89322 -0.00020 -0.00396 0.00040 -0.00360 2.88962 R5 2.65964 -0.00045 -0.00317 0.00142 -0.00177 2.65787 R6 2.65702 -0.00010 -0.00018 0.00012 -0.00010 2.65691 R7 2.58095 0.00017 0.00096 -0.00046 0.00050 2.58145 R8 2.89168 0.00006 -0.00008 0.00076 0.00073 2.89240 R9 2.68017 -0.00008 0.00015 -0.00052 -0.00037 2.67981 R10 2.05666 -0.00003 -0.00022 0.00026 0.00004 2.05670 R11 2.06075 -0.00005 -0.00030 -0.00001 -0.00031 2.06044 R12 2.90634 0.00066 0.00365 0.00084 0.00451 2.91086 R13 2.90438 -0.00012 -0.00054 -0.00193 -0.00246 2.90191 R14 2.90739 -0.00002 0.00110 0.00038 0.00148 2.90887 R15 2.72095 0.00027 0.00194 -0.00066 0.00127 2.72222 R16 2.88261 0.00013 0.00218 -0.00095 0.00125 2.88386 R17 2.66651 -0.00027 -0.00224 0.00062 -0.00166 2.66485 R18 2.06312 0.00018 0.00140 -0.00061 0.00079 2.06391 R19 2.91456 0.00044 0.00501 -0.00045 0.00450 2.91906 R20 2.69524 0.00004 -0.00051 -0.00014 -0.00064 2.69460 R21 2.06253 -0.00112 -0.00692 0.00296 -0.00395 2.05857 R22 2.90271 -0.00002 0.00099 -0.00087 0.00013 2.90283 R23 2.66254 0.00005 0.00085 -0.00073 0.00011 2.66265 R24 2.88313 -0.00042 -0.00172 0.00127 -0.00038 2.88275 R25 2.70019 -0.00000 0.00084 -0.00095 -0.00011 2.70008 R26 2.05705 0.00002 0.00007 0.00006 0.00013 2.05718 R27 2.86670 -0.00022 -0.00129 -0.00037 -0.00167 2.86503 R28 2.06274 -0.00005 -0.00063 0.00034 -0.00030 2.06245 R29 2.73490 0.00015 0.00149 -0.00083 0.00067 2.73557 R30 2.66514 -0.00024 -0.00060 -0.00068 -0.00128 2.66386 R31 2.06037 0.00009 -0.00057 0.00081 0.00024 2.06061 R32 2.65481 -0.00014 -0.00066 -0.00001 -0.00067 2.65414 R33 2.06315 0.00021 0.00150 -0.00030 0.00120 2.06435 R34 1.89962 0.00009 0.00038 -0.00003 0.00036 1.89998 R35 1.90108 -0.00000 0.00003 -0.00004 -0.00001 1.90106 R36 1.90212 -0.00004 -0.00012 -0.00002 -0.00013 1.90198 R37 1.81578 -0.00002 0.00001 -0.00015 -0.00014 1.81565 R38 1.81952 0.00022 0.00112 -0.00013 0.00099 1.82051 R39 3.93683 -0.00063 -0.02587 -0.00438 -0.03016 3.90668 R40 1.81932 -0.00001 -0.00015 0.00021 0.00005 1.81937 R41 1.80744 -0.00004 -0.00011 -0.00008 -0.00018 1.80726 R42 1.81128 -0.00001 0.00001 -0.00004 -0.00003 1.81125 R43 1.80857 -0.00005 -0.00004 -0.00023 -0.00028 1.80829 R44 2.04846 0.00078 -0.00043 0.00158 0.00098 2.04944 R45 3.34980 -0.00001 -0.00196 -0.00021 -0.00218 3.34762 R46 3.33516 0.00023 -0.00036 0.00253 0.00217 3.33733 R47 3.34151 -0.00003 -0.00001 0.00028 0.00027 3.34178 A1 2.20514 -0.00019 -0.00143 0.00047 -0.00095 2.20419 A2 1.98818 0.00013 0.00124 -0.00056 0.00068 1.98886 A3 2.08979 0.00006 0.00019 0.00006 0.00024 2.09003 A4 1.90406 0.00006 -0.00376 0.00247 -0.00131 1.90275 A5 1.94617 -0.00005 0.00047 -0.00215 -0.00167 1.94450 A6 1.90370 0.00013 0.00283 -0.00108 0.00175 1.90545 A7 1.92879 -0.00006 0.00098 0.00058 0.00157 1.93036 A8 1.89675 0.00002 0.00002 0.00022 0.00026 1.89701 A9 1.88354 -0.00010 -0.00046 -0.00006 -0.00052 1.88302 A10 1.92256 0.00017 0.00246 -0.00007 0.00239 1.92495 A11 1.94033 0.00008 0.00085 0.00081 0.00166 1.94199 A12 1.89271 -0.00011 -0.00149 0.00003 -0.00146 1.89125 A13 1.94826 -0.00014 -0.00172 0.00011 -0.00162 1.94664 A14 1.85862 -0.00003 0.00043 -0.00138 -0.00096 1.85766 A15 1.89858 0.00001 -0.00061 0.00042 -0.00019 1.89839 A16 1.84717 0.00027 0.00323 -0.00051 0.00269 1.84986 A17 1.86289 0.00005 0.00210 0.00167 0.00380 1.86668 A18 1.89441 -0.00014 -0.00040 0.00010 -0.00031 1.89409 A19 1.93841 -0.00005 0.00344 -0.00420 -0.00078 1.93764 A20 1.97728 -0.00000 0.00259 0.00017 0.00278 1.98007 A21 1.93729 -0.00011 -0.01035 0.00281 -0.00754 1.92974 A22 1.91235 -0.00045 -0.00658 0.00112 -0.00548 1.90687 A23 1.95678 -0.00107 -0.01419 0.00336 -0.01082 1.94595 A24 1.88552 0.00039 -0.00338 0.00243 -0.00112 1.88440 A25 1.89753 0.00157 0.03410 -0.00786 0.02619 1.92372 A26 1.89702 -0.00033 -0.01438 0.00281 -0.01150 1.88552 A27 1.91384 -0.00010 0.00368 -0.00174 0.00213 1.91597 A28 1.92679 0.00003 -0.00770 0.00500 -0.00270 1.92409 A29 1.93575 0.00011 0.00904 -0.00279 0.00625 1.94200 A30 1.91288 -0.00001 0.00433 -0.00037 0.00397 1.91685 A31 1.88710 -0.00019 -0.00415 -0.00088 -0.00503 1.88208 A32 1.94287 0.00015 0.00337 -0.00229 0.00109 1.94396 A33 1.85739 -0.00009 -0.00467 0.00109 -0.00361 1.85378 A34 1.95131 0.00014 0.00147 -0.00086 0.00059 1.95190 A35 1.94751 -0.00027 -0.00575 -0.00053 -0.00628 1.94123 A36 1.89397 -0.00008 -0.00220 0.00123 -0.00094 1.89303 A37 1.83529 -0.00006 0.00209 -0.00111 0.00097 1.83626 A38 1.93812 0.00011 0.00507 0.00046 0.00552 1.94364 A39 1.89705 0.00016 -0.00058 0.00078 0.00018 1.89724 A40 1.91669 0.00012 0.00053 0.00215 0.00270 1.91938 A41 1.88335 0.00005 0.00132 -0.00189 -0.00058 1.88278 A42 1.93360 -0.00007 -0.00055 -0.00169 -0.00225 1.93135 A43 1.93869 -0.00008 -0.00004 0.00056 0.00050 1.93919 A44 1.93555 -0.00001 -0.00153 0.00156 0.00006 1.93561 A45 1.85463 -0.00000 0.00033 -0.00090 -0.00059 1.85404 A46 1.91085 0.00002 -0.00506 0.00185 -0.00322 1.90763 A47 1.95462 0.00005 0.00487 -0.00280 0.00206 1.95667 A48 1.87909 -0.00002 -0.00002 0.00079 0.00076 1.87985 A49 1.99047 0.00001 0.00418 -0.00234 0.00185 1.99232 A50 1.87621 -0.00005 -0.00185 0.00137 -0.00046 1.87575 A51 1.84665 -0.00002 -0.00248 0.00145 -0.00102 1.84563 A52 1.88330 0.00000 -0.00080 0.00022 -0.00061 1.88269 A53 1.88368 -0.00006 -0.00001 -0.00132 -0.00133 1.88235 A54 1.93606 0.00007 0.00063 0.00175 0.00239 1.93846 A55 1.92379 -0.00002 -0.00079 0.00028 -0.00049 1.92331 A56 1.92327 -0.00001 -0.00015 -0.00015 -0.00032 1.92296 A57 1.91322 0.00001 0.00109 -0.00077 0.00031 1.91353 A58 1.87407 -0.00003 0.00051 0.00045 0.00098 1.87505 A59 1.95091 0.00005 0.00369 -0.00353 0.00016 1.95107 A60 1.87450 0.00004 -0.00226 0.00181 -0.00047 1.87403 A61 1.93193 -0.00016 0.00020 -0.00346 -0.00327 1.92866 A62 1.89736 0.00005 0.00112 0.00060 0.00172 1.89908 A63 1.93271 0.00006 -0.00325 0.00426 0.00101 1.93373 A64 2.14849 0.00014 0.00261 -0.00148 0.00113 2.14962 A65 2.02585 0.00004 0.00031 0.00077 0.00107 2.02692 A66 2.02676 -0.00016 -0.00286 0.00130 -0.00156 2.02520 A67 2.03811 0.00005 0.00163 -0.00130 0.00028 2.03839 A68 1.97102 0.00002 0.00039 0.00032 0.00070 1.97172 A69 2.02478 0.00007 0.00099 0.00029 0.00128 2.02605 A70 1.97800 -0.00002 0.00001 0.00049 0.00050 1.97850 A71 1.95972 0.00027 0.00345 -0.00079 0.00268 1.96239 A72 1.97356 0.00004 -0.00020 -0.00112 -0.00130 1.97225 A73 1.89502 0.00003 0.00101 -0.00124 -0.00023 1.89479 A74 1.85767 0.00013 -0.01393 0.00684 -0.00218 1.85549 A75 2.12392 -0.00208 -0.03020 -0.01793 -0.04518 2.07874 A76 1.99880 0.00126 0.00875 0.00136 0.01230 2.01110 A77 1.85387 -0.00002 -0.00018 -0.00024 -0.00042 1.85345 A78 1.90575 0.00006 0.00007 0.00031 0.00037 1.90612 A79 1.88118 -0.00002 -0.00043 0.00043 -0.00000 1.88117 A80 1.91124 -0.00024 -0.00231 -0.00048 -0.00278 1.90846 A81 1.86000 0.00257 0.03342 -0.01384 0.01637 1.87637 A82 1.90226 -0.00075 -0.01021 0.00084 -0.00911 1.89315 A83 1.88995 -0.00033 -0.00177 -0.00037 0.00146 1.89140 A84 1.94545 -0.00199 -0.01713 0.00425 -0.02014 1.92532 A85 1.93385 -0.00073 -0.01080 0.00690 -0.00232 1.93154 A86 1.92994 0.00130 0.00783 0.00147 0.01411 1.94404 A87 2.98076 -0.00029 -0.01318 0.01704 0.00011 2.98087 A88 3.33615 -0.00011 0.03078 0.00668 0.03638 3.37253 D1 -0.05470 -0.00004 -0.00665 0.00025 -0.00640 -0.06110 D2 -2.75484 -0.00004 -0.00603 -0.00160 -0.00763 -2.76247 D3 3.07364 -0.00011 -0.00669 -0.00228 -0.00897 3.06467 D4 0.37351 -0.00010 -0.00607 -0.00414 -0.01020 0.36330 D5 0.12378 -0.00005 -0.00084 -0.00042 -0.00127 0.12251 D6 -3.00387 0.00002 -0.00080 0.00225 0.00144 -3.00243 D7 2.96623 0.00003 -0.00085 0.00056 -0.00028 2.96595 D8 0.64092 -0.00003 -0.00229 -0.00083 -0.00313 0.63780 D9 -0.18765 -0.00003 -0.00090 -0.00178 -0.00268 -0.19033 D10 -2.51296 -0.00009 -0.00234 -0.00318 -0.00552 -2.51848 D11 -1.11845 0.00004 -0.00501 0.00554 0.00053 -1.11792 D12 3.04273 0.00023 -0.00785 0.01170 0.00384 3.04657 D13 0.91947 0.00011 -0.00459 0.00739 0.00280 0.92227 D14 1.01680 -0.00002 -0.00604 0.00655 0.00052 1.01732 D15 -1.10520 0.00017 -0.00888 0.01270 0.00382 -1.10138 D16 3.05473 0.00004 -0.00562 0.00840 0.00278 3.05751 D17 3.09528 -0.00009 -0.00451 0.00447 -0.00003 3.09525 D18 0.97328 0.00011 -0.00734 0.01062 0.00328 0.97656 D19 -1.14998 -0.00002 -0.00409 0.00631 0.00223 -1.14774 D20 1.11310 -0.00019 -0.00417 0.00109 -0.00305 1.11005 D21 -1.03257 -0.00013 -0.00288 0.00175 -0.00111 -1.03368 D22 -3.09629 0.00001 -0.00292 0.00134 -0.00155 -3.09784 D23 -1.09167 -0.00001 0.00119 -0.00161 -0.00042 -1.09208 D24 1.02930 -0.00001 -0.00260 0.00047 -0.00213 1.02716 D25 3.10107 -0.00008 -0.00228 0.00104 -0.00123 3.09984 D26 -2.97998 0.00005 -0.00225 0.00134 -0.00092 -2.98090 D27 1.22919 -0.00010 0.00064 -0.00115 -0.00050 1.22869 D28 -0.86292 0.00002 -0.00029 -0.00194 -0.00223 -0.86515 D29 1.29519 0.00013 0.00322 0.00866 0.01188 1.30707 D30 -2.93803 -0.00003 0.00303 0.00635 0.00937 -2.92866 D31 -0.84827 -0.00005 -0.00262 0.00779 0.00518 -0.84310 D32 -0.87384 0.00013 0.00305 0.00800 0.01105 -0.86279 D33 1.17612 -0.00003 0.00286 0.00569 0.00854 1.18467 D34 -3.01730 -0.00005 -0.00278 0.00713 0.00435 -3.01295 D35 -2.96031 0.00013 0.00423 0.00698 0.01121 -2.94910 D36 -0.91035 -0.00002 0.00404 0.00467 0.00870 -0.90165 D37 1.17941 -0.00005 -0.00161 0.00611 0.00451 1.18392 D38 -1.51891 -0.00003 0.00533 -0.00441 0.00093 -1.51798 D39 0.64554 0.00011 0.00699 -0.00334 0.00366 0.64920 D40 2.71534 0.00002 0.00557 -0.00362 0.00195 2.71729 D41 1.06969 -0.00005 0.01207 -0.00395 0.00816 1.07785 D42 -3.10503 0.00092 0.04136 -0.01090 0.03034 -3.07468 D43 -0.99426 0.00038 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-3.12683 D98 3.08280 -0.00003 -0.00312 0.00693 0.00388 3.08668 D99 -1.08483 -0.00003 -0.00204 0.00773 0.00575 -1.07909 D100 0.93873 -0.00005 -0.00118 0.00463 0.00348 0.94221 D101 -1.08164 -0.00005 -0.00325 0.00490 0.00170 -1.07993 D102 1.03392 -0.00005 -0.00217 0.00570 0.00357 1.03749 D103 3.05749 -0.00007 -0.00131 0.00260 0.00130 3.05879 D104 0.99486 0.00013 0.00351 0.00523 0.00876 1.00362 D105 3.11042 0.00013 0.00458 0.00603 0.01063 3.12104 D106 -1.14920 0.00011 0.00544 0.00293 0.00836 -1.14084 D107 0.64943 0.00019 0.00811 -0.00201 0.00609 0.65552 D108 -1.50199 -0.00001 0.00445 -0.00207 0.00238 -1.49961 D109 2.77044 -0.00009 -0.00055 -0.00144 -0.00198 2.76846 D110 1.13746 -0.00005 -0.00311 -0.00010 -0.00321 1.13425 D111 -2.94038 0.00004 0.00249 -0.00412 -0.00167 -2.94204 D112 -0.89901 -0.00001 0.00064 -0.00278 -0.00216 -0.90117 D113 -0.94450 -0.00014 -0.00506 0.00051 -0.00455 -0.94905 D114 1.26085 -0.00005 0.00054 -0.00352 -0.00301 1.25784 D115 -2.98097 -0.00009 -0.00132 -0.00217 -0.00350 -2.98447 D116 -3.00281 -0.00007 -0.00448 0.00029 -0.00417 -3.00698 D117 -0.79746 0.00002 0.00113 -0.00374 -0.00262 -0.80009 D118 1.24390 -0.00003 -0.00073 -0.00240 -0.00312 1.24079 D119 -1.05726 -0.00004 0.00434 -0.00372 0.00060 -1.05666 D120 1.04454 0.00008 0.00580 -0.00194 0.00385 1.04839 D121 -3.13188 0.00002 0.00413 -0.00030 0.00384 -3.12804 D122 -0.78272 -0.00000 0.00641 -0.00490 0.00155 -0.78117 D123 -2.86144 0.00005 0.00780 -0.00462 0.00319 -2.85825 D124 1.32556 0.00002 0.00609 -0.00389 0.00222 1.32778 D125 -2.96501 -0.00008 0.00591 -0.00321 0.00273 -2.96227 D126 1.23946 -0.00002 0.00729 -0.00293 0.00437 1.24383 D127 -0.85673 -0.00005 0.00559 -0.00220 0.00340 -0.85332 D128 1.25979 -0.00002 0.00746 -0.00454 0.00293 1.26273 D129 -0.81893 0.00004 0.00884 -0.00426 0.00457 -0.81436 D130 -2.91511 0.00001 0.00714 -0.00353 0.00360 -2.91151 D131 0.39890 0.00006 0.00237 0.00278 0.00517 0.40407 D132 3.09883 0.00010 0.00249 0.00452 0.00701 3.10584 D133 2.45194 -0.00002 0.00145 0.00148 0.00294 2.45488 D134 -1.13133 0.00002 0.00157 0.00321 0.00478 -1.12654 D135 -1.71735 -0.00003 0.00220 0.00059 0.00281 -1.71454 D136 0.98257 0.00001 0.00232 0.00233 0.00465 0.98723 D137 -2.63075 -0.00005 -0.00195 -0.00105 -0.00301 -2.63375 D138 1.59965 -0.00001 -0.00054 -0.00069 -0.00123 1.59842 D139 -0.52024 0.00002 -0.00055 -0.00018 -0.00073 -0.52097 D140 -0.93890 -0.00006 0.00162 0.00036 0.00199 -0.93691 D141 -3.02717 0.00006 -0.00159 0.00446 0.00285 -3.02431 D142 1.15043 0.00006 -0.00098 0.00318 0.00219 1.15263 D143 -0.01673 0.00075 -0.01966 -0.01715 -0.03951 -0.05624 D144 2.05250 -0.00034 -0.04712 -0.01568 -0.05683 1.99567 D145 -2.03357 0.00052 -0.01753 -0.01875 -0.03647 -2.07004 D146 2.20610 0.00004 -0.05782 -0.02613 -0.08897 2.11713 D147 -2.00786 -0.00105 -0.08527 -0.02466 -0.10629 -2.11415 D148 0.18925 -0.00019 -0.05568 -0.02773 -0.08592 0.10333 Item Value Threshold Converged? Maximum Force 0.002573 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.290276 0.001800 NO RMS Displacement 0.040294 0.001200 NO Predicted change in Energy=-2.126910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.967798 0.097469 0.785480 2 6 0 -0.787695 -1.306193 -1.244073 3 6 0 -3.320137 0.950035 -0.515933 4 6 0 0.727087 -0.444574 0.511212 5 6 0 -0.420947 -0.655841 1.516243 6 6 0 -1.754935 -0.587127 0.778236 7 6 0 -1.964278 0.822718 0.182747 8 6 0 -0.807289 1.017262 -0.808806 9 6 0 0.526493 0.962389 -0.070482 10 6 0 1.713529 1.411554 -0.899807 11 6 0 0.572622 -1.520011 -0.579219 12 7 0 2.917713 1.078765 -0.168543 13 7 0 1.978813 -0.604524 1.206007 14 7 0 4.228595 -0.125022 1.293105 15 8 0 -1.801615 -1.525585 -0.294317 16 8 0 -0.893988 -0.015781 -1.792080 17 8 0 -0.937121 -2.207124 -2.259982 18 8 0 -0.298762 -1.889467 2.188438 19 8 0 -1.879441 1.817584 1.176912 20 8 0 1.617927 2.807564 -1.070514 21 8 0 1.624747 -1.435768 -1.505818 22 8 0 -4.360214 1.048407 0.442998 23 1 0 -3.488477 0.124232 -1.204579 24 1 0 -3.330129 1.883811 -1.078781 25 1 0 -0.391511 0.162998 2.238379 26 1 0 -2.565464 -0.857119 1.454129 27 1 0 -0.915642 1.958098 -1.345618 28 1 0 0.467428 1.661814 0.765264 29 1 0 1.718157 0.922651 -1.874481 30 1 0 0.552366 -2.503316 -0.103770 31 1 0 3.786179 1.296402 -0.626013 32 1 0 4.226779 -0.727470 2.098764 33 1 0 4.810755 0.688439 1.404393 34 1 0 0.625936 -1.965962 2.447602 35 1 0 -2.759408 1.889187 1.560917 36 1 0 2.029525 3.052311 -1.898349 37 1 0 1.435615 -2.046581 -2.219824 38 1 0 -4.645140 0.169750 0.692899 39 1 0 -1.722897 -1.974822 -2.761708 40 1 0 -1.668906 -2.373322 3.658956 41 6 0 -2.407824 -2.341931 4.452170 42 17 0 -3.221158 -0.770838 4.360991 43 17 0 -3.566691 -3.648376 4.189268 44 17 0 -1.571943 -2.523183 5.999965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.493671 0.000000 3 C 6.477551 3.469008 0.000000 4 C 2.321598 2.473455 4.402271 0.000000 5 C 3.547545 2.859512 3.887658 1.540358 0.000000 6 C 4.772099 2.354218 2.547077 2.500412 1.526074 7 C 5.021418 2.820004 1.530594 2.992885 2.519170 8 C 4.199887 2.363955 2.530751 2.496742 2.890396 9 C 2.727769 2.872433 3.872356 1.535627 2.456421 10 C 2.477943 3.709554 5.069335 2.531650 3.829805 11 C 3.196172 1.529121 4.610716 1.539306 2.474859 12 N 1.369529 4.535949 6.248842 2.753446 4.122379 13 N 1.283639 3.761489 5.784515 1.440535 2.420274 14 N 1.377242 5.744180 7.836563 3.601948 4.685061 15 O 5.152433 1.406486 2.912683 2.865623 2.437381 16 O 4.644354 1.405978 2.906467 2.849017 3.402711 17 O 5.462086 1.366044 4.322977 3.681805 4.114948 18 O 4.072667 3.515877 4.950263 2.439912 1.410180 19 O 5.158268 4.100129 2.386204 3.514897 2.891398 20 O 3.551264 4.768662 5.304946 3.724493 4.779486 21 O 3.066700 2.430057 5.578872 2.420055 3.731756 22 O 7.397387 4.599266 1.418093 5.302290 4.424268 23 H 6.756074 3.056452 1.088358 4.586770 4.173863 24 H 6.806641 4.082575 1.090337 4.940694 4.652669 25 H 3.660624 3.800389 4.096646 2.145580 1.092174 26 H 5.654671 3.262273 2.777856 3.449663 2.154837 27 H 4.804645 3.268375 2.736085 3.452420 3.907383 28 H 2.949480 3.797609 4.061249 2.137483 2.593203 29 H 3.052526 3.412397 5.218315 2.922850 4.308643 30 H 3.659120 2.128182 5.204978 2.155725 2.642905 31 H 2.024722 5.298663 7.115604 3.698962 5.108857 32 H 1.997568 6.054291 8.161288 3.853336 4.684636 33 H 2.031943 6.506579 8.358678 4.331032 5.402805 34 H 3.536200 4.007756 5.732109 2.464642 1.918283 35 H 6.050821 4.686798 2.347281 4.324809 3.456525 36 H 4.100534 5.230809 5.911812 4.441906 5.604876 37 H 3.997047 2.538380 5.873682 3.244533 4.397633 38 H 7.613843 4.561814 1.955953 5.410289 4.382158 39 H 6.235346 1.903912 4.018640 4.365327 4.662151 40 H 5.988380 5.094604 5.585783 4.401039 3.016349 41 C 6.949287 6.012051 6.029213 5.381336 3.925589 42 Cl 7.200098 6.133929 5.172581 5.524119 3.993369 43 Cl 8.265391 6.536807 6.583699 6.498383 5.098631 44 Cl 7.393776 7.387300 7.587909 6.303378 4.991545 6 7 8 9 10 6 C 0.000000 7 C 1.544699 0.000000 8 C 2.447612 1.536114 0.000000 9 C 2.885522 2.507503 1.525486 0.000000 10 C 4.340599 3.878777 2.553091 1.516108 0.000000 11 C 2.851399 3.536217 2.897347 2.534413 3.162044 12 N 5.050270 4.901305 3.780127 2.396058 1.447603 13 N 3.758213 4.316485 3.801582 2.488750 2.927354 14 N 6.023393 6.362608 5.575211 4.092358 3.673620 15 O 1.425921 2.401786 2.778391 3.414704 4.620568 16 O 2.770233 2.397611 1.428818 2.436900 3.103640 17 O 3.538924 4.025161 3.538282 4.120910 4.687308 18 O 2.409398 3.762006 4.206084 3.730529 4.948061 19 O 2.440713 1.409014 2.394389 2.841807 4.169778 20 O 5.130108 4.282810 3.025780 2.365578 1.409654 21 O 4.166455 4.564330 3.523916 3.002917 2.912451 22 O 3.094323 2.420574 3.767129 4.914363 6.231000 23 H 2.728142 2.176176 2.853578 4.255428 5.367584 24 H 3.469191 2.140776 2.681141 4.091359 5.068880 25 H 2.133923 2.671038 3.191860 2.610095 3.979736 26 H 1.089350 2.190820 3.424231 3.898108 5.384949 27 H 3.419552 2.173619 1.088613 2.167293 2.722131 28 H 3.161772 2.637537 2.125570 1.091400 2.094722 29 H 4.623711 4.219300 2.742716 2.162418 1.090430 30 H 3.126236 4.180680 3.839298 3.465961 4.160310 31 H 6.018600 5.826339 4.605571 3.323513 2.093825 32 H 6.127349 6.663587 6.069589 4.610138 4.459067 33 H 6.717696 6.885602 6.047214 4.539296 3.927473 34 H 3.218154 4.428940 4.643054 3.863402 4.878075 35 H 2.784545 1.915448 3.191646 3.783855 5.127422 36 H 5.893365 5.025186 3.657327 3.157210 1.946541 37 H 4.614974 5.056134 4.050769 3.807897 3.711924 38 H 2.988884 2.806002 4.207433 5.287420 6.671691 39 H 3.802358 4.068698 3.688459 4.574894 5.171387 40 H 3.390640 4.731379 5.674446 5.464014 6.822644 41 C 4.123517 5.332890 6.443893 6.323221 7.727733 42 Cl 3.875524 4.645093 5.979203 6.056972 7.535912 43 Cl 4.928371 6.213745 7.373142 7.493917 8.909675 44 Cl 5.572096 6.722277 7.712251 7.307734 8.595542 11 12 13 14 15 11 C 0.000000 12 N 3.524449 0.000000 13 N 2.450004 2.367358 0.000000 14 N 4.337941 2.303026 2.301962 0.000000 15 O 2.391276 5.391708 4.170247 6.391003 0.000000 16 O 2.425837 4.285203 4.193820 5.980899 2.312269 17 O 2.361443 5.480048 4.804590 6.606376 2.252928 18 O 2.925018 4.971063 2.793492 4.940835 2.924901 19 O 4.498460 5.036743 4.555609 6.410563 3.653403 20 O 4.479055 2.343446 4.117661 4.582831 5.574220 21 O 1.404511 3.127769 2.858378 4.041293 3.635349 22 O 5.654606 7.303638 6.595273 8.710181 3.703444 23 H 4.425735 6.559251 6.019408 8.115033 2.529027 24 H 5.202599 6.364917 6.292610 8.172855 3.817817 25 H 3.420662 4.193193 2.696909 4.724604 3.354736 26 H 3.797566 6.037047 4.558050 6.835285 2.021726 27 H 3.859991 4.105282 4.632028 6.145357 3.745160 28 H 3.455822 2.686231 2.759498 4.197353 4.053490 29 H 2.992750 2.091298 3.448131 4.175346 4.569417 30 H 1.092405 4.293059 2.712135 4.595890 2.556070 31 H 4.273327 1.005425 3.199436 2.428825 6.268738 32 H 4.599194 3.180695 2.421876 1.005999 6.534934 33 H 5.174335 2.492005 3.119456 1.006486 7.177114 34 H 3.059960 4.622425 2.285901 4.207265 3.688503 35 H 5.225441 5.989784 5.366125 7.277427 4.002491 36 H 4.976826 2.770558 4.797086 5.011659 6.181236 37 H 1.927075 4.021462 3.756449 4.881987 3.802456 38 H 5.630152 7.665842 6.688762 8.898894 3.454619 39 H 3.199924 6.130591 5.596707 7.435289 2.509188 40 H 4.869775 6.899545 4.738297 6.740373 4.045323 41 C 5.905377 7.836676 5.727018 7.677007 4.854178 42 Cl 6.273731 7.850060 6.084511 8.082562 4.925103 43 Cl 6.663507 9.131477 6.994105 9.031516 5.265384 44 Cl 6.992222 8.436915 6.266670 7.845505 6.376985 16 17 18 19 20 16 O 0.000000 17 O 2.241156 0.000000 18 O 4.439540 4.505202 0.000000 19 O 3.625914 5.375731 4.154992 0.000000 20 O 3.847291 5.752409 6.029640 4.273472 0.000000 21 O 2.905570 2.779735 4.189661 5.482761 4.265606 22 O 4.259436 5.442624 5.307830 2.698981 6.412762 23 H 2.663857 3.613656 5.073641 3.335857 5.770061 24 H 3.170494 4.884412 5.839652 2.682729 5.033552 25 H 4.065592 5.113748 2.055167 2.465421 4.688319 26 H 3.746939 4.274182 2.596707 2.775160 6.107739 27 H 2.023856 4.264458 5.260593 2.704035 2.686307 28 H 3.347803 5.108185 3.901803 2.387783 2.450810 29 H 2.776823 4.122452 5.336972 4.801521 2.051659 30 H 3.336189 2.637338 2.521002 5.120938 5.502313 31 H 4.998550 6.103616 5.895561 5.968368 2.680020 32 H 6.470505 6.917653 4.673201 6.679299 5.417278 33 H 6.577040 7.406080 5.776460 6.788626 4.561798 34 H 4.907981 4.966151 0.963371 4.712407 6.012298 35 H 4.283840 5.890651 4.552668 0.962772 5.189307 36 H 4.239269 6.049250 6.822310 5.124625 0.956360 37 H 3.119962 2.378501 4.739781 6.120391 4.991681 38 H 4.503408 5.302683 5.036666 3.255567 7.020947 39 H 2.337757 0.960800 5.151639 5.469878 6.073916 40 H 5.989348 5.966319 2.067325 4.875301 7.746788 41 C 6.833252 6.872709 3.126875 5.320533 8.557102 42 Cl 6.621640 7.149617 3.809424 4.317232 8.106969 43 Cl 7.491036 7.112291 4.216212 6.465124 9.809421 44 Cl 8.213565 8.290333 4.068209 6.496049 9.411897 21 22 23 24 25 21 O 0.000000 22 O 6.766740 0.000000 23 H 5.354382 2.080514 0.000000 24 H 5.979361 2.018610 1.771164 0.000000 25 H 4.543166 4.444991 4.631054 4.753969 0.000000 26 H 5.162750 2.806162 2.980559 3.809600 2.526213 27 H 4.242353 3.986447 3.162663 2.430323 4.042539 28 H 4.011510 4.877115 4.679063 4.227437 2.270306 29 H 2.388886 6.506390 5.309923 5.200207 4.684376 30 H 2.062861 6.086636 4.944108 5.938964 3.672301 31 H 3.593132 8.219977 7.391167 7.154851 5.190611 32 H 4.501696 8.923663 8.435796 8.603630 4.705426 33 H 4.809598 9.228247 8.717931 8.594712 5.294828 34 H 4.111965 6.161700 5.885213 6.550311 2.368849 35 H 6.299286 2.125849 3.360741 2.700696 3.007593 36 H 4.523359 7.094103 6.285166 5.546438 5.596611 37 H 0.958472 7.089514 5.476297 6.281901 5.300585 38 H 6.835461 0.956907 2.222693 2.793942 4.525694 39 H 3.615876 5.134734 3.154037 4.506050 5.598547 40 H 6.196939 5.412371 5.762169 6.582477 3.175327 41 C 7.251233 5.601757 6.264869 7.021322 3.903980 42 Cl 7.638349 4.467412 5.643419 6.053937 3.658474 43 Cl 8.017523 6.060032 6.582726 7.642866 5.330508 44 Cl 8.230315 7.170118 7.911218 8.521823 4.770589 26 27 28 29 30 26 H 0.000000 27 H 4.299528 0.000000 28 H 4.002248 2.540962 0.000000 29 H 5.709346 2.879017 3.013128 0.000000 30 H 3.854592 4.858131 4.255671 4.028862 0.000000 31 H 7.021966 4.802374 3.617083 2.444397 5.016786 32 H 6.823996 6.746891 4.649691 4.980237 4.637467 33 H 7.536566 6.478133 4.496714 4.513317 5.531341 34 H 3.521583 5.671262 4.002017 5.312007 2.608383 35 H 2.755216 3.442697 3.331251 5.725796 5.747444 36 H 6.901932 3.190113 3.386512 2.152434 6.022250 37 H 5.560700 4.725473 4.858017 3.002571 2.338037 38 H 2.441103 4.611170 5.326334 6.902887 5.898647 39 H 4.442123 4.257326 5.519255 4.585125 3.538468 40 H 2.822047 6.661408 5.405525 7.276988 4.371391 41 C 3.349293 7.370970 6.155511 8.228470 5.435565 42 Cl 2.981145 6.732598 5.696728 8.133009 6.097135 43 Cl 4.034174 8.312375 7.496402 9.251646 6.058711 44 Cl 4.942416 8.629611 7.005378 9.203555 6.462869 31 32 33 34 35 31 H 0.000000 32 H 3.422660 0.000000 33 H 2.354129 1.681660 0.000000 34 H 5.484274 3.823823 5.064271 0.000000 35 H 6.926671 7.479505 7.666399 5.206624 0.000000 36 H 2.790679 5.923815 4.922523 6.785308 6.021067 37 H 4.386448 5.308565 5.657460 4.737820 6.883494 38 H 8.607905 9.027315 9.496800 5.951847 2.695534 39 H 6.753667 7.783233 8.193776 5.714368 5.889822 40 H 7.847662 6.316813 7.512885 2.626713 4.874418 41 C 8.797220 7.222393 8.401189 3.655591 5.136664 42 Cl 8.845703 7.784042 8.682315 4.459766 3.889648 43 Cl 10.084764 8.581380 9.835909 4.841699 6.182600 44 Cl 9.338217 7.215895 8.495448 4.214316 6.370576 36 37 38 39 40 36 H 0.000000 37 H 5.143421 0.000000 38 H 7.718476 7.097300 0.000000 39 H 6.332308 3.205462 5.007295 0.000000 40 H 8.602297 6.656190 4.911484 6.433245 0.000000 41 C 9.440180 7.705502 5.044427 7.255613 1.084515 42 Cl 9.020281 8.162118 4.045655 7.377479 2.338866 43 Cl 10.643116 8.286452 5.288264 7.383524 2.347037 44 Cl 10.316979 8.765700 6.697863 8.780114 2.347804 41 42 43 44 41 C 0.000000 42 Cl 1.771485 0.000000 43 Cl 1.766038 2.903293 0.000000 44 Cl 1.768394 2.911504 2.919538 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.670528 -2.656035 -0.365946 2 6 0 -1.459486 1.134779 1.721201 3 6 0 -0.333502 3.377380 -0.673986 4 6 0 -1.379550 -0.809675 0.194543 5 6 0 0.088811 -0.443269 -0.092455 6 6 0 0.291592 1.049722 0.149948 7 6 0 -0.555182 1.872715 -0.845919 8 6 0 -2.012549 1.487911 -0.549857 9 6 0 -2.220226 -0.001720 -0.804767 10 6 0 -3.673471 -0.433749 -0.808380 11 6 0 -1.675512 -0.376922 1.641815 12 7 0 -3.706651 -1.880958 -0.814625 13 7 0 -1.531976 -2.234946 0.051322 14 7 0 -2.940412 -4.006571 -0.369008 15 8 0 -0.105096 1.418117 1.469105 16 8 0 -2.285597 1.819720 0.812813 17 8 0 -1.770336 1.566970 2.979240 18 8 0 0.974499 -1.192034 0.709740 19 8 0 -0.258688 1.527509 -2.179428 20 8 0 -4.271666 0.071844 -1.980413 21 8 0 -2.983773 -0.736365 2.005002 22 8 0 0.922134 3.754425 -1.214542 23 1 0 -0.424260 3.673100 0.369487 24 1 0 -1.090466 3.904683 -1.255185 25 1 0 0.286180 -0.644328 -1.147663 26 1 0 1.349605 1.296618 0.070371 27 1 0 -2.696877 2.083946 -1.151118 28 1 0 -1.844336 -0.218331 -1.806237 29 1 0 -4.198838 -0.049259 0.066374 30 1 0 -0.945922 -0.846015 2.305892 31 1 0 -4.619388 -2.301584 -0.785241 32 1 0 -2.125861 -4.570123 -0.193080 33 1 0 -3.501637 -4.343981 -1.133334 34 1 0 0.661527 -2.102694 0.680923 35 1 0 0.497673 2.065896 -2.434352 36 1 0 -5.201739 0.224568 -1.818349 37 1 0 -3.162500 -0.358294 2.867433 38 1 0 1.599995 3.644764 -0.548095 39 1 0 -1.772255 2.527767 2.980821 40 1 0 3.011631 -0.951873 0.452347 41 6 0 3.999595 -0.751551 0.052384 42 17 0 3.804358 0.342979 -1.326763 43 17 0 4.968183 0.017487 1.313062 44 17 0 4.713282 -2.284967 -0.463855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2396620 0.1109331 0.0963079 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3339.5773349953 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3339.5336736244 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68517 LenP2D= 140167. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.74D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999944 0.009955 0.003563 0.000352 Ang= 1.21 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27524523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 3019 2578. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 3019 2578. Error on total polarization charges = 0.01190 SCF Done: E(RwB97XD) = -2614.95189601 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68517 LenP2D= 140167. 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 0.000006310 0.000073815 -0.000242221 2 6 0.000222756 -0.000133701 0.000070116 3 6 -0.000287552 -0.000027610 -0.000109588 4 6 0.000255185 -0.000095376 -0.000121441 5 6 0.000452686 0.000553914 0.000291889 6 6 0.000194109 -0.000783186 0.000351824 7 6 0.000373261 0.000421245 0.000457154 8 6 0.000013456 0.000097873 -0.000229148 9 6 -0.000120366 -0.000282314 -0.000010588 10 6 0.000002999 0.000147350 -0.000058794 11 6 -0.000187029 -0.000163014 0.000256242 12 7 0.000082220 -0.000088487 0.000059679 13 7 -0.000052911 0.000257739 0.000303375 14 7 -0.000034643 -0.000054172 0.000160503 15 8 0.000040813 -0.000268199 -0.000220688 16 8 -0.000086795 0.000029552 0.000000811 17 8 -0.000046643 -0.000030799 -0.000024773 18 8 -0.001345405 -0.001467520 -0.000275990 19 8 0.000196297 -0.000445822 -0.000166236 20 8 0.000022894 0.000151053 -0.000115290 21 8 0.000131223 -0.000128905 -0.000045862 22 8 0.000107911 -0.000104514 0.000157935 23 1 0.000022486 0.000124659 0.000086018 24 1 0.000106393 0.000030729 -0.000053240 25 1 0.000085342 0.000059654 0.000148909 26 1 -0.000311322 0.000094660 0.000133790 27 1 0.000000810 0.000038858 0.000086838 28 1 -0.000045228 0.000094250 0.000040767 29 1 -0.000037749 -0.000009485 0.000059918 30 1 0.000112141 0.000199265 0.000174047 31 1 -0.000059706 0.000012946 0.000108137 32 1 0.000031244 0.000039755 0.000011183 33 1 0.000036173 -0.000019508 -0.000054097 34 1 0.000298518 0.001035362 -0.001021793 35 1 -0.000023011 0.000032664 0.000006045 36 1 0.000032198 0.000059738 -0.000049619 37 1 0.000011050 0.000031051 -0.000023655 38 1 -0.000099728 -0.000080965 0.000171962 39 1 -0.000026213 -0.000011688 -0.000049031 40 1 0.000950430 0.000631413 -0.000343238 41 6 -0.000984980 0.000360943 0.000344434 42 17 0.000332112 0.000973517 0.000050838 43 17 0.000054202 -0.001024843 0.000427766 44 17 -0.000425939 -0.000331898 -0.000744887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467520 RMS 0.000344552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626103 RMS 0.000282047 Search for a local minimum. Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.68D-04 DEPred=-2.13D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.3343D+00 6.6778D-01 Trust test= 1.26D+00 RLast= 2.23D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00129 0.00359 0.00398 0.00495 0.00996 Eigenvalues --- 0.01181 0.01274 0.01422 0.01448 0.01557 Eigenvalues --- 0.01569 0.01602 0.01630 0.01647 0.01829 Eigenvalues --- 0.01983 0.02133 0.02139 0.02291 0.02448 Eigenvalues --- 0.02995 0.03211 0.03724 0.04133 0.04379 Eigenvalues --- 0.04485 0.04503 0.04587 0.04805 0.04911 Eigenvalues --- 0.04997 0.05060 0.05205 0.05364 0.05470 Eigenvalues --- 0.05622 0.05799 0.05904 0.05949 0.06140 Eigenvalues --- 0.06246 0.06266 0.06567 0.06855 0.07090 Eigenvalues --- 0.07559 0.07594 0.08119 0.08511 0.09026 Eigenvalues --- 0.09264 0.10111 0.10380 0.10491 0.11097 Eigenvalues --- 0.11445 0.11530 0.11798 0.12331 0.12697 Eigenvalues --- 0.13407 0.13860 0.14537 0.15285 0.15358 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16033 0.17310 0.17533 0.18389 Eigenvalues --- 0.22158 0.22260 0.23802 0.24437 0.24999 Eigenvalues --- 0.25131 0.25692 0.26298 0.26648 0.27070 Eigenvalues --- 0.27585 0.28352 0.29360 0.29751 0.29791 Eigenvalues --- 0.30158 0.31075 0.33008 0.34488 0.34597 Eigenvalues --- 0.34641 0.34762 0.34851 0.34965 0.35037 Eigenvalues --- 0.35738 0.36476 0.37164 0.39064 0.39343 Eigenvalues --- 0.40181 0.41363 0.42718 0.43995 0.44184 Eigenvalues --- 0.44730 0.46010 0.46406 0.46556 0.46653 Eigenvalues --- 0.46804 0.48229 0.49491 0.51632 0.54916 Eigenvalues --- 0.55309 0.55809 0.55964 0.56162 0.56254 Eigenvalues --- 0.68773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.53986811D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.77226 1.74665 -1.17898 -1.21861 0.75213 RFO-DIIS coefs: 0.12655 Iteration 1 RMS(Cart)= 0.02863739 RMS(Int)= 0.00074425 Iteration 2 RMS(Cart)= 0.00081253 RMS(Int)= 0.00050871 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00050871 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58803 -0.00005 -0.00026 0.00005 -0.00018 2.58785 R2 2.42573 0.00004 0.00068 -0.00040 0.00030 2.42602 R3 2.60261 0.00008 -0.00078 0.00038 -0.00040 2.60221 R4 2.88962 0.00010 -0.00197 0.00135 -0.00064 2.88898 R5 2.65787 0.00019 -0.00166 0.00121 -0.00048 2.65739 R6 2.65691 0.00028 -0.00023 0.00022 -0.00003 2.65688 R7 2.58145 0.00009 0.00048 -0.00034 0.00014 2.58159 R8 2.89240 0.00003 -0.00025 0.00036 0.00014 2.89254 R9 2.67981 0.00020 0.00019 -0.00013 0.00006 2.67987 R10 2.05670 -0.00015 -0.00012 0.00006 -0.00006 2.05664 R11 2.06044 0.00005 -0.00012 0.00010 -0.00002 2.06042 R12 2.91086 -0.00032 0.00011 -0.00052 -0.00038 2.91047 R13 2.90191 -0.00005 0.00008 -0.00052 -0.00044 2.90147 R14 2.90887 -0.00012 0.00066 -0.00018 0.00047 2.90934 R15 2.72222 0.00004 0.00071 -0.00065 0.00004 2.72226 R16 2.88386 -0.00083 0.00158 -0.00144 0.00016 2.88402 R17 2.66485 -0.00101 -0.00133 0.00024 -0.00111 2.66374 R18 2.06391 0.00015 0.00088 -0.00043 0.00045 2.06436 R19 2.91906 -0.00026 0.00242 -0.00152 0.00086 2.91992 R20 2.69460 0.00017 -0.00038 0.00023 -0.00015 2.69445 R21 2.05857 0.00029 -0.00334 0.00278 -0.00056 2.05801 R22 2.90283 0.00015 0.00080 -0.00054 0.00027 2.90310 R23 2.66265 -0.00040 0.00063 -0.00070 -0.00007 2.66258 R24 2.88275 0.00003 -0.00073 0.00065 -0.00003 2.88272 R25 2.70008 0.00020 0.00059 -0.00047 0.00013 2.70020 R26 2.05718 -0.00001 0.00000 0.00000 0.00001 2.05719 R27 2.86503 0.00020 -0.00046 0.00025 -0.00022 2.86481 R28 2.06245 0.00009 -0.00040 0.00034 -0.00007 2.06238 R29 2.73557 0.00012 0.00107 -0.00060 0.00049 2.73606 R30 2.66386 0.00022 -0.00013 -0.00002 -0.00016 2.66370 R31 2.06061 -0.00005 -0.00049 0.00037 -0.00012 2.06049 R32 2.65414 0.00015 -0.00038 0.00022 -0.00016 2.65398 R33 2.06435 -0.00011 0.00075 -0.00052 0.00023 2.06458 R34 1.89998 -0.00010 0.00019 -0.00015 0.00004 1.90001 R35 1.90106 -0.00002 0.00003 -0.00003 -0.00000 1.90106 R36 1.90198 0.00000 -0.00005 0.00002 -0.00003 1.90195 R37 1.81565 0.00004 0.00004 -0.00005 -0.00000 1.81564 R38 1.82051 -0.00007 0.00126 -0.00033 0.00093 1.82144 R39 3.90668 -0.00026 -0.00129 0.00164 0.00042 3.90710 R40 1.81937 0.00003 -0.00012 0.00013 0.00001 1.81938 R41 1.80726 0.00007 -0.00003 0.00002 -0.00001 1.80725 R42 1.81125 -0.00000 0.00002 -0.00001 0.00001 1.81126 R43 1.80829 0.00015 0.00001 -0.00002 -0.00001 1.80829 R44 2.04944 0.00072 -0.00195 0.00129 -0.00079 2.04865 R45 3.34762 0.00071 -0.00073 0.00091 0.00018 3.34780 R46 3.33733 0.00066 -0.00182 0.00150 -0.00032 3.33701 R47 3.34178 -0.00082 -0.00051 -0.00078 -0.00129 3.34050 A1 2.20419 0.00004 -0.00104 0.00059 -0.00045 2.20374 A2 1.98886 0.00004 0.00090 -0.00048 0.00042 1.98927 A3 2.09003 -0.00008 0.00015 -0.00011 0.00004 2.09007 A4 1.90275 -0.00003 -0.00272 0.00199 -0.00077 1.90199 A5 1.94450 -0.00003 0.00068 -0.00060 0.00009 1.94458 A6 1.90545 0.00009 0.00141 -0.00100 0.00041 1.90586 A7 1.93036 0.00004 0.00071 -0.00055 0.00017 1.93053 A8 1.89701 -0.00011 0.00001 0.00001 0.00003 1.89704 A9 1.88302 0.00004 -0.00006 0.00013 0.00008 1.88309 A10 1.92495 -0.00048 0.00099 -0.00103 -0.00004 1.92491 A11 1.94199 0.00012 0.00007 0.00017 0.00024 1.94223 A12 1.89125 0.00003 -0.00038 0.00037 -0.00000 1.89124 A13 1.94664 0.00014 -0.00073 0.00044 -0.00029 1.94635 A14 1.85766 0.00024 0.00043 -0.00030 0.00013 1.85779 A15 1.89839 -0.00004 -0.00038 0.00035 -0.00003 1.89836 A16 1.84986 -0.00013 0.00072 -0.00046 0.00022 1.85008 A17 1.86668 -0.00015 0.00119 -0.00082 0.00039 1.86707 A18 1.89409 0.00009 -0.00066 -0.00018 -0.00084 1.89325 A19 1.93764 0.00017 0.00287 -0.00198 0.00087 1.93851 A20 1.98007 -0.00004 0.00186 -0.00080 0.00107 1.98114 A21 1.92974 0.00004 -0.00576 0.00405 -0.00170 1.92805 A22 1.90687 0.00048 -0.00304 0.00226 -0.00081 1.90607 A23 1.94595 0.00048 -0.00665 0.00452 -0.00212 1.94383 A24 1.88440 -0.00032 -0.00154 0.00180 0.00007 1.88447 A25 1.92372 -0.00112 0.01768 -0.01279 0.00488 1.92861 A26 1.88552 0.00017 -0.00779 0.00540 -0.00242 1.88309 A27 1.91597 0.00031 0.00095 -0.00081 0.00027 1.91624 A28 1.92409 -0.00031 -0.00502 0.00316 -0.00187 1.92222 A29 1.94200 -0.00001 0.00529 -0.00337 0.00191 1.94391 A30 1.91685 0.00013 0.00138 -0.00081 0.00058 1.91743 A31 1.88208 0.00021 -0.00180 0.00128 -0.00049 1.88158 A32 1.94396 -0.00009 0.00239 -0.00201 0.00041 1.94437 A33 1.85378 0.00008 -0.00203 0.00161 -0.00046 1.85332 A34 1.95190 -0.00032 0.00092 -0.00081 0.00010 1.95200 A35 1.94123 0.00025 -0.00226 0.00198 -0.00028 1.94095 A36 1.89303 0.00005 -0.00129 0.00094 -0.00035 1.89268 A37 1.83626 0.00012 0.00101 -0.00077 0.00023 1.83649 A38 1.94364 0.00002 0.00219 -0.00143 0.00077 1.94441 A39 1.89724 -0.00012 -0.00051 0.00008 -0.00045 1.89678 A40 1.91938 -0.00020 -0.00000 -0.00031 -0.00031 1.91907 A41 1.88278 0.00004 0.00064 -0.00023 0.00040 1.88318 A42 1.93135 0.00006 0.00034 -0.00061 -0.00027 1.93108 A43 1.93919 0.00009 -0.00004 0.00023 0.00017 1.93936 A44 1.93561 -0.00004 -0.00118 0.00094 -0.00022 1.93539 A45 1.85404 0.00006 0.00032 -0.00004 0.00027 1.85431 A46 1.90763 -0.00010 -0.00285 0.00191 -0.00094 1.90669 A47 1.95667 0.00006 0.00266 -0.00193 0.00070 1.95738 A48 1.87985 0.00004 -0.00033 0.00030 -0.00004 1.87981 A49 1.99232 0.00009 0.00288 -0.00159 0.00132 1.99364 A50 1.87575 -0.00006 -0.00113 0.00060 -0.00053 1.87522 A51 1.84563 -0.00003 -0.00149 0.00086 -0.00063 1.84501 A52 1.88269 -0.00012 -0.00028 -0.00003 -0.00033 1.88236 A53 1.88235 0.00015 0.00028 -0.00022 0.00006 1.88241 A54 1.93846 -0.00003 -0.00012 0.00050 0.00040 1.93885 A55 1.92331 0.00002 -0.00044 0.00036 -0.00005 1.92325 A56 1.92296 0.00004 -0.00019 -0.00000 -0.00020 1.92275 A57 1.91353 -0.00006 0.00073 -0.00060 0.00013 1.91366 A58 1.87505 0.00001 0.00016 -0.00006 0.00011 1.87516 A59 1.95107 0.00012 0.00268 -0.00202 0.00066 1.95173 A60 1.87403 0.00000 -0.00187 0.00151 -0.00037 1.87366 A61 1.92866 -0.00005 0.00101 -0.00108 -0.00008 1.92858 A62 1.89908 -0.00007 0.00071 -0.00055 0.00015 1.89924 A63 1.93373 -0.00001 -0.00271 0.00223 -0.00047 1.93325 A64 2.14962 0.00004 0.00189 -0.00111 0.00077 2.15039 A65 2.02692 -0.00005 -0.00026 0.00025 -0.00000 2.02691 A66 2.02520 0.00003 -0.00165 0.00126 -0.00040 2.02480 A67 2.03839 -0.00002 0.00091 -0.00084 0.00001 2.03840 A68 1.97172 0.00005 0.00013 0.00017 0.00030 1.97202 A69 2.02605 0.00002 0.00037 -0.00003 0.00035 2.02640 A70 1.97850 -0.00002 -0.00012 0.00023 0.00011 1.97860 A71 1.96239 -0.00015 0.00158 -0.00114 0.00044 1.96283 A72 1.97225 -0.00007 0.00026 -0.00024 0.00002 1.97228 A73 1.89479 0.00007 0.00075 -0.00066 0.00009 1.89487 A74 1.85549 -0.00034 -0.01009 0.00231 -0.00422 1.85126 A75 2.07874 -0.00163 -0.00632 -0.00594 -0.01022 2.06853 A76 2.01110 0.00140 0.01299 -0.00007 0.01409 2.02519 A77 1.85345 0.00003 -0.00009 -0.00002 -0.00011 1.85334 A78 1.90612 0.00007 -0.00003 0.00018 0.00015 1.90627 A79 1.88117 0.00005 -0.00024 0.00037 0.00013 1.88130 A80 1.90846 0.00026 -0.00080 0.00066 -0.00015 1.90831 A81 1.87637 -0.00068 0.01530 -0.01133 0.00237 1.87874 A82 1.89315 0.00043 -0.00273 0.00317 0.00062 1.89377 A83 1.89140 -0.00033 0.00018 -0.00201 -0.00005 1.89136 A84 1.92532 0.00136 -0.00609 0.00966 -0.00008 1.92524 A85 1.93154 0.00014 -0.00661 0.00433 -0.00147 1.93006 A86 1.94404 -0.00094 0.00079 -0.00433 -0.00122 1.94282 A87 2.98087 -0.00111 -0.02628 0.00798 -0.02012 2.96075 A88 3.37253 -0.00034 0.02891 -0.00585 0.02231 3.39484 D1 -0.06110 0.00000 -0.00313 0.00134 -0.00179 -0.06289 D2 -2.76247 -0.00004 -0.00263 -0.00001 -0.00264 -2.76511 D3 3.06467 0.00005 -0.00230 0.00096 -0.00134 3.06333 D4 0.36330 0.00001 -0.00180 -0.00039 -0.00218 0.36112 D5 0.12251 0.00005 -0.00010 0.00028 0.00017 0.12268 D6 -3.00243 -0.00000 -0.00098 0.00068 -0.00031 -3.00273 D7 2.96595 -0.00005 -0.00026 -0.00040 -0.00065 2.96530 D8 0.63780 -0.00009 -0.00060 -0.00090 -0.00150 0.63629 D9 -0.19033 -0.00000 0.00051 -0.00074 -0.00024 -0.19057 D10 -2.51848 -0.00004 0.00016 -0.00124 -0.00109 -2.51957 D11 -1.11792 -0.00009 -0.00393 0.00289 -0.00104 -1.11896 D12 3.04657 -0.00011 -0.00692 0.00551 -0.00142 3.04515 D13 0.92227 -0.00017 -0.00397 0.00298 -0.00099 0.92128 D14 1.01732 -0.00009 -0.00445 0.00316 -0.00128 1.01603 D15 -1.10138 -0.00011 -0.00744 0.00578 -0.00166 -1.10304 D16 3.05751 -0.00016 -0.00449 0.00325 -0.00124 3.05627 D17 3.09525 0.00000 -0.00319 0.00231 -0.00087 3.09438 D18 0.97656 -0.00002 -0.00618 0.00492 -0.00125 0.97530 D19 -1.14774 -0.00008 -0.00323 0.00240 -0.00082 -1.14857 D20 1.11005 -0.00005 -0.00163 0.00077 -0.00084 1.10922 D21 -1.03368 -0.00002 -0.00113 0.00055 -0.00055 -1.03422 D22 -3.09784 -0.00002 -0.00149 0.00071 -0.00076 -3.09860 D23 -1.09208 0.00013 0.00078 -0.00049 0.00030 -1.09178 D24 1.02716 0.00010 -0.00173 0.00125 -0.00049 1.02667 D25 3.09984 0.00001 -0.00133 0.00102 -0.00031 3.09954 D26 -2.98090 -0.00003 -0.00145 0.00093 -0.00053 -2.98143 D27 1.22869 0.00002 0.00101 -0.00089 0.00014 1.22882 D28 -0.86515 0.00002 0.00017 -0.00031 -0.00014 -0.86529 D29 1.30707 -0.00013 -0.00057 0.00205 0.00148 1.30855 D30 -2.92866 -0.00002 -0.00019 0.00185 0.00164 -2.92702 D31 -0.84310 0.00002 -0.00305 0.00373 0.00069 -0.84241 D32 -0.86279 -0.00006 -0.00040 0.00211 0.00172 -0.86107 D33 1.18467 0.00006 -0.00001 0.00191 0.00188 1.18655 D34 -3.01295 0.00009 -0.00287 0.00379 0.00092 -3.01203 D35 -2.94910 -0.00010 0.00027 0.00133 0.00161 -2.94749 D36 -0.90165 0.00002 0.00066 0.00113 0.00178 -0.89987 D37 1.18392 0.00005 -0.00220 0.00302 0.00082 1.18474 D38 -1.51798 0.00003 0.00356 -0.00240 0.00116 -1.51683 D39 0.64920 -0.00005 0.00385 -0.00262 0.00123 0.65042 D40 2.71729 0.00012 0.00324 -0.00213 0.00111 2.71840 D41 1.07785 0.00012 0.00805 -0.00538 0.00270 1.08054 D42 -3.07468 -0.00065 0.02397 -0.01699 0.00690 -3.06778 D43 -0.96869 -0.00017 0.02001 -0.01406 0.00598 -0.96271 D44 -0.99064 0.00006 0.00384 -0.00246 0.00139 -0.98925 D45 1.14001 -0.00071 0.01976 -0.01406 0.00560 1.14561 D46 -3.03718 -0.00023 0.01580 -0.01113 0.00468 -3.03250 D47 -3.07290 0.00004 0.01035 -0.00670 0.00363 -3.06926 D48 -0.94224 -0.00073 0.02627 -0.01831 0.00784 -0.93440 D49 1.16375 -0.00025 0.02231 -0.01538 0.00692 1.17067 D50 -1.08707 0.00017 -0.00323 0.00215 -0.00110 -1.08818 D51 2.96903 0.00008 -0.00682 0.00419 -0.00264 2.96639 D52 0.94574 0.00007 -0.00628 0.00404 -0.00225 0.94350 D53 0.93381 0.00001 -0.00000 -0.00008 -0.00008 0.93373 D54 -1.29328 -0.00008 -0.00359 0.00197 -0.00162 -1.29489 D55 2.96663 -0.00010 -0.00305 0.00181 -0.00123 2.96540 D56 3.11950 0.00017 -0.00392 0.00313 -0.00082 3.11868 D57 0.89242 0.00008 -0.00751 0.00518 -0.00236 0.89006 D58 -1.13087 0.00006 -0.00697 0.00502 -0.00197 -1.13283 D59 1.05829 -0.00019 0.00532 -0.00382 0.00148 1.05977 D60 -3.09222 -0.00007 0.00932 -0.00700 0.00232 -3.08990 D61 -0.96543 -0.00016 0.00706 -0.00527 0.00178 -0.96365 D62 -0.95217 -0.00004 0.00234 -0.00178 0.00055 -0.95162 D63 1.18051 0.00008 0.00635 -0.00496 0.00138 1.18190 D64 -2.97588 -0.00001 0.00409 -0.00323 0.00085 -2.97503 D65 3.11736 -0.00014 0.00210 -0.00231 -0.00022 3.11714 D66 -1.03314 -0.00002 0.00611 -0.00549 0.00061 -1.03253 D67 1.09365 -0.00012 0.00385 -0.00377 0.00008 1.09373 D68 -2.58753 0.00005 0.00386 -0.00248 0.00144 -2.58610 D69 -0.53649 -0.00007 0.00544 -0.00366 0.00180 -0.53469 D70 1.65342 0.00016 0.00613 -0.00368 0.00243 1.65585 D71 -1.11510 -0.00008 -0.00555 0.00363 -0.00188 -1.11698 D72 0.97219 -0.00003 -0.00764 0.00515 -0.00249 0.96970 D73 3.01970 0.00014 -0.00615 0.00458 -0.00153 3.01817 D74 3.02411 -0.00027 -0.00669 0.00484 -0.00188 3.02223 D75 -1.17178 -0.00022 -0.00877 0.00636 -0.00250 -1.17428 D76 0.87573 -0.00005 -0.00728 0.00580 -0.00153 0.87419 D77 0.93073 -0.00010 -0.01375 0.01004 -0.00359 0.92714 D78 3.01803 -0.00005 -0.01584 0.01156 -0.00421 3.01382 D79 -1.21766 0.00013 -0.01435 0.01099 -0.00324 -1.22090 D80 0.78471 -0.00029 -0.03732 0.00448 -0.03322 0.75149 D81 3.09128 -0.00007 -0.02794 0.00139 -0.02618 3.06510 D82 2.90561 -0.00012 -0.03341 0.00159 -0.03231 2.87329 D83 -1.07100 0.00010 -0.02404 -0.00149 -0.02528 -1.09628 D84 -1.30270 -0.00041 -0.03166 -0.00012 -0.03212 -1.33482 D85 1.00388 -0.00019 -0.02228 -0.00320 -0.02509 0.97879 D86 -3.09933 0.00026 0.00192 -0.00064 0.00127 -3.09806 D87 1.07427 0.00005 0.00351 -0.00210 0.00142 1.07568 D88 -0.97810 0.00011 0.00243 -0.00101 0.00143 -0.97667 D89 1.06060 0.00033 -0.00037 0.00076 0.00037 1.06097 D90 -1.04899 0.00012 0.00123 -0.00069 0.00051 -1.04847 D91 -3.10136 0.00018 0.00015 0.00040 0.00053 -3.10083 D92 -0.96686 0.00016 0.00183 -0.00084 0.00099 -0.96587 D93 -3.07645 -0.00005 0.00342 -0.00230 0.00114 -3.07531 D94 1.15437 0.00001 0.00234 -0.00121 0.00115 1.15552 D95 -1.04137 0.00018 0.00435 -0.00273 0.00168 -1.03969 D96 1.07073 -0.00006 0.00026 -0.00005 0.00022 1.07095 D97 -3.12683 -0.00001 0.00102 -0.00087 0.00020 -3.12663 D98 3.08668 -0.00005 -0.00237 0.00129 -0.00104 3.08564 D99 -1.07909 -0.00004 -0.00203 0.00123 -0.00077 -1.07985 D100 0.94221 0.00010 -0.00111 0.00072 -0.00037 0.94185 D101 -1.07993 -0.00022 -0.00189 0.00092 -0.00094 -1.08087 D102 1.03749 -0.00020 -0.00156 0.00087 -0.00067 1.03682 D103 3.05879 -0.00007 -0.00063 0.00036 -0.00026 3.05852 D104 1.00362 -0.00019 0.00096 -0.00112 -0.00015 1.00348 D105 3.12104 -0.00017 0.00129 -0.00118 0.00012 3.12117 D106 -1.14084 -0.00004 0.00222 -0.00169 0.00053 -1.14031 D107 0.65552 -0.00022 0.00462 -0.00329 0.00133 0.65685 D108 -1.49961 0.00013 0.00292 -0.00198 0.00094 -1.49867 D109 2.76846 0.00004 0.00078 -0.00029 0.00051 2.76897 D110 1.13425 -0.00001 -0.00130 0.00111 -0.00018 1.13407 D111 -2.94204 0.00007 0.00216 -0.00112 0.00100 -2.94104 D112 -0.90117 0.00004 0.00124 -0.00058 0.00064 -0.90052 D113 -0.94905 0.00002 -0.00206 0.00146 -0.00059 -0.94964 D114 1.25784 0.00009 0.00140 -0.00077 0.00060 1.25844 D115 -2.98447 0.00006 0.00048 -0.00023 0.00024 -2.98423 D116 -3.00698 -0.00009 -0.00167 0.00076 -0.00089 -3.00787 D117 -0.80009 -0.00002 0.00178 -0.00147 0.00030 -0.79979 D118 1.24079 -0.00005 0.00087 -0.00093 -0.00006 1.24072 D119 -1.05666 0.00015 0.00278 -0.00185 0.00092 -1.05574 D120 1.04839 -0.00002 0.00316 -0.00225 0.00090 1.04929 D121 -3.12804 0.00002 0.00189 -0.00100 0.00090 -3.12715 D122 -0.78117 -0.00001 0.00501 -0.00362 0.00142 -0.77975 D123 -2.85825 -0.00004 0.00553 -0.00391 0.00163 -2.85662 D124 1.32778 -0.00005 0.00452 -0.00334 0.00120 1.32898 D125 -2.96227 0.00000 0.00436 -0.00334 0.00105 -2.96123 D126 1.24383 -0.00003 0.00488 -0.00363 0.00126 1.24509 D127 -0.85332 -0.00004 0.00388 -0.00306 0.00082 -0.85250 D128 1.26273 0.00005 0.00512 -0.00376 0.00137 1.26410 D129 -0.81436 0.00002 0.00564 -0.00405 0.00158 -0.81277 D130 -2.91151 0.00001 0.00463 -0.00348 0.00115 -2.91036 D131 0.40407 -0.00006 0.00003 0.00069 0.00074 0.40481 D132 3.10584 -0.00004 -0.00014 0.00181 0.00167 3.10751 D133 2.45488 0.00006 -0.00003 0.00061 0.00058 2.45546 D134 -1.12654 0.00008 -0.00021 0.00173 0.00151 -1.12503 D135 -1.71454 0.00003 0.00047 0.00010 0.00058 -1.71396 D136 0.98723 0.00005 0.00029 0.00122 0.00151 0.98874 D137 -2.63375 -0.00003 -0.00042 -0.00019 -0.00062 -2.63437 D138 1.59842 0.00002 -0.00001 -0.00023 -0.00023 1.59819 D139 -0.52097 -0.00001 0.00004 -0.00007 -0.00003 -0.52100 D140 -0.93691 0.00001 0.00041 0.00001 0.00043 -0.93648 D141 -3.02431 -0.00005 -0.00223 0.00214 -0.00009 -3.02440 D142 1.15263 0.00008 -0.00200 0.00208 0.00008 1.15270 D143 -0.05624 -0.00015 -0.02324 -0.01423 -0.03846 -0.09471 D144 1.99567 0.00081 -0.04224 -0.00797 -0.04688 1.94878 D145 -2.07004 0.00016 -0.01618 -0.01583 -0.03168 -2.10172 D146 2.11713 -0.00090 -0.03029 -0.01459 -0.04778 2.06934 D147 -2.11415 0.00006 -0.04929 -0.00833 -0.05620 -2.17035 D148 0.10333 -0.00059 -0.02323 -0.01619 -0.04100 0.06233 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.233605 0.001800 NO RMS Displacement 0.029000 0.001200 NO Predicted change in Energy=-7.146468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.960053 0.090722 0.794047 2 6 0 -0.784392 -1.305448 -1.260934 3 6 0 -3.325259 0.938554 -0.522677 4 6 0 0.721190 -0.452848 0.506663 5 6 0 -0.428900 -0.674299 1.506829 6 6 0 -1.760394 -0.605990 0.764120 7 6 0 -1.971335 0.808626 0.179427 8 6 0 -0.811746 1.014420 -0.807024 9 6 0 0.519626 0.958025 -0.064513 10 6 0 1.709034 1.418131 -0.884173 11 6 0 0.573295 -1.521076 -0.592084 12 7 0 2.910797 1.081247 -0.150291 13 7 0 1.970819 -0.617307 1.204222 14 7 0 4.219257 -0.134108 1.304020 15 8 0 -1.800889 -1.535039 -0.316735 16 8 0 -0.891823 -0.010951 -1.798950 17 8 0 -0.927793 -2.198672 -2.284585 18 8 0 -0.298685 -1.909021 2.174253 19 8 0 -1.892154 1.796212 1.181236 20 8 0 1.610733 2.815410 -1.041776 21 8 0 1.629585 -1.428884 -1.513042 22 8 0 -4.368514 1.028481 0.433678 23 1 0 -3.490345 0.117295 -1.217470 24 1 0 -3.335004 1.876148 -1.079127 25 1 0 -0.406833 0.142345 2.232067 26 1 0 -2.572534 -0.884238 1.434226 27 1 0 -0.921285 1.959368 -1.336329 28 1 0 0.454710 1.650454 0.776561 29 1 0 1.719742 0.938645 -1.863394 30 1 0 0.552739 -2.507897 -0.123707 31 1 0 3.780668 1.306877 -0.601215 32 1 0 4.216017 -0.744083 2.103989 33 1 0 4.799963 0.679068 1.424451 34 1 0 0.633138 -1.989402 2.407232 35 1 0 -2.773339 1.862061 1.563485 36 1 0 2.025787 3.069364 -1.865094 37 1 0 1.444848 -2.034994 -2.232193 38 1 0 -4.651924 0.147557 0.677227 39 1 0 -1.712316 -1.964448 -2.787372 40 1 0 -1.650845 -2.370752 3.668649 41 6 0 -2.377797 -2.296162 4.469429 42 17 0 -3.097540 -0.679210 4.392377 43 17 0 -3.615598 -3.530532 4.219488 44 17 0 -1.538307 -2.530143 6.007389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.493674 0.000000 3 C 6.477479 3.469377 0.000000 4 C 2.321759 2.473480 4.401056 0.000000 5 C 3.546592 2.860984 3.887041 1.540155 0.000000 6 C 4.771680 2.354286 2.547600 2.499599 1.526158 7 C 5.021128 2.820068 1.530668 2.991336 2.517969 8 C 4.200371 2.364016 2.530683 2.495705 2.890027 9 C 2.728558 2.873186 3.872135 1.535393 2.456277 10 C 2.478605 3.711739 5.069989 2.531960 3.829610 11 C 3.196227 1.528780 4.610133 1.539555 2.475250 12 N 1.369431 4.536988 6.248794 2.753073 4.120869 13 N 1.283796 3.760547 5.783712 1.440558 2.419394 14 N 1.377031 5.743476 7.836271 3.601922 4.683834 15 O 5.152039 1.406232 2.912864 2.865311 2.438978 16 O 4.644451 1.405961 2.907240 2.848322 3.403308 17 O 5.462110 1.366117 4.323696 3.682135 4.116725 18 O 4.064888 3.521465 4.954015 2.437507 1.409592 19 O 5.157763 4.100198 2.385935 3.513244 2.889731 20 O 3.551737 4.771386 5.306229 3.724306 4.778447 21 O 3.066269 2.430243 5.579970 2.420132 3.731806 22 O 7.397104 4.600529 1.418127 5.301391 4.423988 23 H 6.756814 3.057494 1.088328 4.586363 4.173831 24 H 6.806193 4.081817 1.090327 4.938791 4.651600 25 H 3.661488 3.799962 4.091427 2.145626 1.092413 26 H 5.654193 3.261711 2.778243 3.448926 2.155113 27 H 4.805739 3.268555 2.735540 3.451540 3.906686 28 H 2.951239 3.797909 4.059925 2.137226 2.592013 29 H 3.052759 3.416080 5.220111 2.924129 4.310064 30 H 3.659269 2.127694 5.203466 2.156147 2.642790 31 H 2.024647 5.300872 7.115900 3.699247 5.107775 32 H 1.997572 6.053257 8.160974 3.853581 4.683666 33 H 2.031952 6.506505 8.359299 4.331276 5.401795 34 H 3.513377 3.991569 5.729415 2.445591 1.915241 35 H 6.049914 4.686829 2.347244 4.322894 3.454378 36 H 4.100755 5.234606 5.914062 4.442205 5.604495 37 H 3.996578 2.538718 5.875232 3.244718 4.398034 38 H 7.613085 4.563496 1.955885 5.409245 4.381508 39 H 6.235489 1.904032 4.019683 4.365496 4.663883 40 H 5.965113 5.117265 5.596640 4.393525 3.007419 41 C 6.906395 6.029719 6.023470 5.357709 3.899441 42 Cl 7.087680 6.140257 5.179457 5.452771 3.930401 43 Cl 8.251444 6.557572 6.522665 6.485749 5.066719 44 Cl 7.367708 7.409236 7.607024 6.299085 4.992994 6 7 8 9 10 6 C 0.000000 7 C 1.545154 0.000000 8 C 2.448297 1.536256 0.000000 9 C 2.886393 2.507331 1.525469 0.000000 10 C 4.341759 3.879157 2.554069 1.515992 0.000000 11 C 2.850049 3.535235 2.897116 2.535183 3.164515 12 N 5.050044 4.900841 3.780621 2.395880 1.447862 13 N 3.757096 4.315561 3.801357 2.489442 2.927957 14 N 6.022490 6.362144 5.575537 4.093032 3.674078 15 O 1.425840 2.401665 2.778224 3.415227 4.621987 16 O 2.770887 2.398130 1.428886 2.437083 3.105407 17 O 3.538992 4.025442 3.538448 4.121708 4.689912 18 O 2.413080 3.763335 4.206869 3.728492 4.945184 19 O 2.441704 1.408976 2.394087 2.840973 4.168622 20 O 5.131446 4.283658 3.027718 2.365467 1.409571 21 O 4.165883 4.564814 3.525379 3.004594 2.916725 22 O 3.095638 2.420630 3.766979 4.913966 6.230983 23 H 2.728107 2.176385 2.854503 4.256289 5.369991 24 H 3.469577 2.140830 2.680194 4.090300 5.068541 25 H 2.132370 2.665507 3.187561 2.607286 3.976868 26 H 1.089053 2.191290 3.424687 3.898924 5.385880 27 H 3.420096 2.173552 1.088618 2.167124 2.723227 28 H 3.162022 2.636462 2.125133 1.091364 2.094120 29 H 4.626130 4.220672 2.744102 2.162551 1.090365 30 H 3.123470 4.178775 3.838679 3.466585 4.162814 31 H 6.018851 5.826078 4.606317 3.323273 2.093826 32 H 6.126321 6.663195 6.069987 4.611170 4.459736 33 H 6.717566 6.886025 6.048407 4.540498 3.928078 34 H 3.215998 4.424405 4.630560 3.848342 4.858208 35 H 2.785017 1.915346 3.191497 3.783025 5.126380 36 H 5.895436 5.026727 3.659769 3.157272 1.946564 37 H 4.614490 5.056915 4.052438 3.809598 3.716318 38 H 2.989369 2.805419 4.207305 5.286961 6.671890 39 H 3.802738 4.069267 3.688694 4.575628 5.173939 40 H 3.400393 4.731367 5.674075 5.452357 6.809744 41 C 4.119124 5.311218 6.422883 6.288197 7.691503 42 Cl 3.867502 4.607705 5.926804 5.968944 7.439353 43 Cl 4.892269 6.152560 7.333758 7.456533 8.881910 44 Cl 5.589594 6.730530 7.715442 7.298658 8.580660 11 12 13 14 15 11 C 0.000000 12 N 3.525788 0.000000 13 N 2.448793 2.367139 0.000000 14 N 4.337272 2.303080 2.301937 0.000000 15 O 2.390139 5.391905 4.169092 6.389962 0.000000 16 O 2.425608 4.286128 4.193022 5.980529 2.312187 17 O 2.361559 5.481592 4.803586 6.605500 2.252807 18 O 2.926341 4.964472 2.785701 4.931472 2.932832 19 O 4.497499 5.035124 4.555014 6.410191 3.653694 20 O 4.481474 2.343551 4.117974 4.583319 5.575953 21 O 1.404426 3.130392 2.856330 4.039639 3.634635 22 O 5.654547 7.302887 6.594656 8.709702 3.705057 23 H 4.425894 6.560693 6.019015 8.115360 2.528990 24 H 5.201264 6.364324 6.291482 8.172354 3.817191 25 H 3.421031 4.190923 2.699401 4.726353 3.354610 26 H 3.795753 6.036617 4.556996 6.834330 2.021100 27 H 3.860202 4.106414 4.632269 6.146483 3.744884 28 H 3.456277 2.686152 2.761199 4.199367 4.053442 29 H 2.996798 2.091332 3.448810 4.175031 4.572320 30 H 1.092527 4.294543 2.710844 4.595283 2.554070 31 H 4.276055 1.005444 3.199631 2.428727 6.269864 32 H 4.598038 3.180756 2.422100 1.005997 6.533658 33 H 5.174144 2.492089 3.119799 1.006469 7.176716 34 H 3.036249 4.599733 2.262581 4.185623 3.681159 35 H 5.224180 5.987996 5.365013 7.276566 4.002646 36 H 4.980204 2.770632 4.797423 5.011669 6.183963 37 H 1.927089 4.024212 3.754388 4.880113 3.801808 38 H 5.630133 7.664940 6.687560 8.897755 3.456514 39 H 3.199982 6.132180 5.595811 7.434594 2.509240 40 H 4.880840 6.878167 4.718519 6.712089 4.074827 41 C 5.910044 7.792171 5.691273 7.629902 4.880522 42 Cl 6.247289 7.735318 5.988023 7.960565 4.958779 43 Cl 6.688495 9.108090 6.984753 9.023337 5.277545 44 Cl 7.002152 8.411521 6.248466 7.811031 6.407319 16 17 18 19 20 16 O 0.000000 17 O 2.241263 0.000000 18 O 4.443065 4.512306 0.000000 19 O 3.626018 5.375965 4.153790 0.000000 20 O 3.850249 5.755841 6.025692 4.272091 0.000000 21 O 2.906850 2.779935 4.188663 5.482976 4.270419 22 O 4.260567 5.444450 5.312440 2.698261 6.412603 23 H 2.665874 3.615122 5.079018 3.335681 5.773360 24 H 3.169924 4.883846 5.842192 2.682805 5.034275 25 H 4.062982 5.113894 2.055028 2.458800 4.683364 26 H 3.747113 4.273461 2.601578 2.777001 6.108822 27 H 2.024115 4.264801 5.260822 2.703209 2.688994 28 H 3.347637 5.108591 3.897564 2.385954 2.449461 29 H 2.779597 4.126694 5.337213 4.801144 2.051630 30 H 3.335856 2.637610 2.522735 5.119152 5.504525 31 H 5.000342 6.106736 5.889511 5.966363 2.679250 32 H 6.469965 6.916227 4.663106 6.679396 5.417872 33 H 6.577452 7.405777 5.766855 6.789078 4.562611 34 H 4.892009 4.949086 0.963864 4.712858 5.994795 35 H 4.284186 5.890945 4.551704 0.962776 5.188097 36 H 4.243250 6.054075 6.819370 5.123603 0.956355 37 H 3.121615 2.378857 4.740521 6.120883 4.997102 38 H 4.504990 5.305306 5.041952 3.253985 7.020917 39 H 2.338020 0.960798 5.159375 5.470352 6.077566 40 H 6.003284 5.999451 2.067547 4.858913 7.728018 41 C 6.835414 6.908597 3.120964 5.272152 8.509402 42 Cl 6.606383 7.183202 3.777049 4.229905 7.994387 43 Cl 7.485186 7.162480 4.220687 6.369885 9.760452 44 Cl 8.228196 8.321024 4.076198 6.491094 9.390534 21 22 23 24 25 21 O 0.000000 22 O 6.767980 0.000000 23 H 5.356465 2.080320 0.000000 24 H 5.979855 2.018728 1.771111 0.000000 25 H 4.543304 4.440085 4.626876 4.748080 0.000000 26 H 5.161476 2.808048 2.979419 3.810254 2.526001 27 H 4.244811 3.985331 3.163452 2.428809 4.037287 28 H 4.013095 4.875234 4.678696 4.225689 2.266087 29 H 2.395009 6.507801 5.313835 5.200427 4.682865 30 H 2.062551 6.085669 4.943123 5.936936 3.673450 31 H 3.597635 8.219347 7.393410 7.154387 5.188332 32 H 4.499055 8.923345 8.435762 8.603241 4.708812 33 H 4.808703 9.228471 8.719205 8.595265 5.296323 34 H 4.083582 6.165959 5.880455 6.545481 2.378354 35 H 6.299292 2.125065 3.360360 2.701678 3.000796 36 H 4.529366 7.094832 6.289821 5.547936 5.592121 37 H 0.958475 7.091327 5.478881 6.282800 5.300863 38 H 6.836651 0.956903 2.222624 2.794116 4.520879 39 H 3.616497 5.136942 3.155888 4.505707 5.598003 40 H 6.204696 5.422688 5.783450 6.588924 3.150712 41 C 7.252671 5.594952 6.277209 7.007916 3.851857 42 Cl 7.601427 4.494761 5.679710 6.043476 3.547082 43 Cl 8.049272 5.973595 6.548499 7.575371 5.266502 44 Cl 8.234391 7.193061 7.938386 8.535937 4.761878 26 27 28 29 30 26 H 0.000000 27 H 4.299848 0.000000 28 H 4.002674 2.540294 0.000000 29 H 5.711466 2.880052 3.012696 0.000000 30 H 3.851072 4.857947 4.255816 4.033244 0.000000 31 H 7.021908 4.803593 3.616394 2.444608 5.019964 32 H 6.822951 6.748060 4.652237 4.980270 4.636084 33 H 7.536427 6.480259 4.499397 4.512767 5.531044 34 H 3.527671 5.658911 3.992427 5.290786 2.584754 35 H 2.756663 3.442164 3.329314 5.725729 5.745079 36 H 6.903698 3.193262 3.385252 2.152587 6.025624 37 H 5.559337 4.728222 4.859578 3.009005 2.337778 38 H 2.441620 4.610285 5.324122 6.904976 5.897579 39 H 4.441703 4.257650 5.519523 4.589195 3.538491 40 H 2.837583 6.658228 5.382159 7.274370 4.388229 41 C 3.353193 7.344235 6.102143 8.207219 5.452501 42 Cl 3.011366 6.672050 5.578525 8.059673 6.087992 43 Cl 3.981022 8.262290 7.433961 9.243422 6.106076 44 Cl 4.969150 8.629405 6.986492 9.197641 6.477909 31 32 33 34 35 31 H 0.000000 32 H 3.422586 0.000000 33 H 2.352962 1.681703 0.000000 34 H 5.461058 3.805234 5.044703 0.000000 35 H 6.924533 7.478986 7.666401 5.210543 0.000000 36 H 2.789867 5.923944 4.922466 6.766341 6.020328 37 H 4.391383 5.305497 5.656322 4.710118 6.883844 38 H 8.607383 9.026132 9.496263 5.957465 2.693336 39 H 6.756754 7.782020 8.193742 5.699622 5.890492 40 H 7.826751 6.286039 7.480023 2.636888 4.858849 41 C 8.753286 7.175141 8.345305 3.662306 5.088397 42 Cl 8.728702 7.663488 8.545411 4.424405 3.816516 43 Cl 10.066999 8.577519 9.816040 4.869405 6.069911 44 Cl 9.310632 7.179053 8.454349 4.238951 6.369069 36 37 38 39 40 36 H 0.000000 37 H 5.150410 0.000000 38 H 7.719597 7.099217 0.000000 39 H 6.337451 3.206382 5.010520 0.000000 40 H 8.586897 6.672029 4.929194 6.469086 0.000000 41 C 9.397160 7.719621 5.052149 7.294797 1.084099 42 Cl 8.913823 8.145941 4.111204 7.424250 2.340518 43 Cl 10.602170 8.334802 5.210559 7.427731 2.347077 44 Cl 10.297245 8.776964 6.728693 8.814654 2.346865 41 42 43 44 41 C 0.000000 42 Cl 1.771582 0.000000 43 Cl 1.765869 2.903156 0.000000 44 Cl 1.767714 2.909540 2.917620 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.634811 -2.669609 -0.344569 2 6 0 -1.491987 1.159890 1.710180 3 6 0 -0.336020 3.376042 -0.695852 4 6 0 -1.369033 -0.804576 0.212229 5 6 0 0.101715 -0.432446 -0.053285 6 6 0 0.289788 1.064882 0.174303 7 6 0 -0.543791 1.867369 -0.849739 8 6 0 -2.004080 1.476691 -0.575859 9 6 0 -2.196647 -0.017705 -0.814086 10 6 0 -3.645913 -0.461712 -0.840901 11 6 0 -1.694502 -0.354140 1.647989 12 7 0 -3.666947 -1.909347 -0.826272 13 7 0 -1.507937 -2.233092 0.088720 14 7 0 -2.894374 -4.021896 -0.331859 15 8 0 -0.135349 1.449609 1.479778 16 8 0 -2.305708 1.825459 0.776582 17 8 0 -1.829852 1.607511 2.955876 18 8 0 0.975213 -1.170597 0.770780 19 8 0 -0.220385 1.505525 -2.172498 20 8 0 -4.223913 0.021314 -2.032326 21 8 0 -3.005779 -0.720150 1.992951 22 8 0 0.926237 3.754570 -1.219785 23 1 0 -0.447000 3.686292 0.341397 24 1 0 -1.086485 3.889236 -1.297722 25 1 0 0.318184 -0.642139 -1.103302 26 1 0 1.347045 1.318631 0.112226 27 1 0 -2.680533 2.059393 -1.198721 28 1 0 -1.799593 -0.244845 -1.804961 29 1 0 -4.192435 -0.069154 0.017066 30 1 0 -0.973124 -0.807738 2.331713 31 1 0 -4.576779 -2.336995 -0.810751 32 1 0 -2.079423 -4.576515 -0.131151 33 1 0 -3.438393 -4.375658 -1.101193 34 1 0 0.645303 -2.076228 0.765641 35 1 0 0.537379 2.045069 -2.420740 36 1 0 -5.158423 0.168233 -1.891898 37 1 0 -3.203254 -0.331768 2.846671 38 1 0 1.593090 3.658552 -0.540261 39 1 0 -1.838813 2.568191 2.943769 40 1 0 3.012712 -0.945461 0.501223 41 6 0 3.986417 -0.749114 0.066922 42 17 0 3.739894 0.252760 -1.373209 43 17 0 4.965878 0.115680 1.254811 44 17 0 4.723336 -2.295269 -0.370306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2390503 0.1116972 0.0967478 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3342.4617191685 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3342.4179689748 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68560 LenP2D= 140279. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.73D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 0.007870 0.001911 -0.001846 Ang= 0.95 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27397452. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 2999 2470. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2902 1400. Error on total polarization charges = 0.01189 SCF Done: E(RwB97XD) = -2614.95195926 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68560 LenP2D= 140279. 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 -0.000197133 0.000089748 -0.000170635 2 6 0.000230843 -0.000136023 0.000030787 3 6 -0.000303804 -0.000068761 -0.000080414 4 6 0.000486794 -0.000140184 -0.000250553 5 6 0.000432320 0.001017015 0.000121781 6 6 0.000279856 -0.000623496 0.000303905 7 6 0.000272233 0.000409828 0.000369334 8 6 0.000077607 0.000093150 -0.000253879 9 6 -0.000145402 -0.000314831 0.000049050 10 6 0.000036235 0.000031225 0.000042322 11 6 -0.000109470 -0.000186136 0.000275440 12 7 0.000120995 -0.000039267 -0.000026698 13 7 0.000015199 0.000367981 0.000251749 14 7 0.000013628 -0.000080588 0.000178767 15 8 -0.000048371 -0.000382282 -0.000105264 16 8 -0.000134658 0.000132205 0.000014162 17 8 -0.000008917 0.000002933 0.000004617 18 8 -0.001210085 -0.001760254 -0.000513985 19 8 0.000173927 -0.000485775 -0.000158489 20 8 0.000011702 0.000119591 -0.000099076 21 8 0.000135757 0.000048558 -0.000088635 22 8 0.000129288 -0.000097382 0.000141416 23 1 0.000051917 0.000105997 0.000059058 24 1 0.000084999 0.000038603 -0.000032466 25 1 0.000199473 -0.000112592 0.000145092 26 1 -0.000483134 0.000076453 0.000325818 27 1 -0.000023090 0.000015548 0.000050487 28 1 -0.000028558 0.000073596 0.000067835 29 1 -0.000044374 -0.000114237 -0.000018320 30 1 0.000111304 0.000259211 0.000163825 31 1 -0.000064471 -0.000034530 0.000115102 32 1 0.000027474 0.000045887 0.000011622 33 1 0.000045984 0.000019621 -0.000074285 34 1 0.000096354 0.000962219 -0.000617490 35 1 -0.000026739 0.000057698 0.000014903 36 1 0.000044306 0.000044444 -0.000094487 37 1 -0.000005021 0.000051020 -0.000016474 38 1 -0.000127193 -0.000088013 0.000160665 39 1 -0.000027626 0.000001726 -0.000041859 40 1 0.000990202 0.000835468 -0.000642188 41 6 -0.001238542 0.000423643 0.000836372 42 17 0.000459197 0.000866108 -0.000285032 43 17 -0.000154900 -0.001129881 0.000222945 44 17 -0.000146107 -0.000395243 -0.000386826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760254 RMS 0.000368921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001754507 RMS 0.000291581 Search for a local minimum. Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.33D-05 DEPred=-7.15D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.3343D+00 4.1060D-01 Trust test= 8.85D-01 RLast= 1.37D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00127 0.00362 0.00494 0.00517 0.01001 Eigenvalues --- 0.01207 0.01292 0.01448 0.01521 0.01557 Eigenvalues --- 0.01566 0.01594 0.01627 0.01650 0.01802 Eigenvalues --- 0.01984 0.02133 0.02141 0.02299 0.02448 Eigenvalues --- 0.03008 0.03208 0.03725 0.04134 0.04379 Eigenvalues --- 0.04465 0.04506 0.04572 0.04809 0.04918 Eigenvalues --- 0.04997 0.05048 0.05192 0.05367 0.05476 Eigenvalues --- 0.05608 0.05793 0.05907 0.05943 0.06150 Eigenvalues --- 0.06253 0.06260 0.06558 0.06827 0.07084 Eigenvalues --- 0.07555 0.07585 0.08057 0.08277 0.09031 Eigenvalues --- 0.09095 0.10112 0.10286 0.10462 0.11108 Eigenvalues --- 0.11445 0.11530 0.11891 0.12299 0.12726 Eigenvalues --- 0.13372 0.13862 0.14557 0.15283 0.15369 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16018 0.16036 0.17294 0.17419 0.18392 Eigenvalues --- 0.22173 0.22265 0.23817 0.24417 0.25004 Eigenvalues --- 0.25142 0.25903 0.26321 0.26667 0.27083 Eigenvalues --- 0.27601 0.28652 0.29361 0.29750 0.29829 Eigenvalues --- 0.30287 0.31072 0.33266 0.34516 0.34600 Eigenvalues --- 0.34640 0.34762 0.34853 0.34965 0.35039 Eigenvalues --- 0.35743 0.36493 0.38296 0.39064 0.39628 Eigenvalues --- 0.40457 0.41729 0.42735 0.43995 0.44210 Eigenvalues --- 0.44755 0.45962 0.46554 0.46648 0.46780 Eigenvalues --- 0.46834 0.48246 0.49511 0.51642 0.54916 Eigenvalues --- 0.55309 0.55809 0.55992 0.56174 0.56268 Eigenvalues --- 0.68807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.65876377D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.37405 -0.71016 1.24969 -0.69920 -0.99510 RFO-DIIS coefs: 0.62333 0.15739 Iteration 1 RMS(Cart)= 0.00760283 RMS(Int)= 0.00054757 Iteration 2 RMS(Cart)= 0.00006748 RMS(Int)= 0.00054444 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00054444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58785 -0.00011 -0.00011 -0.00003 -0.00012 2.58773 R2 2.42602 -0.00008 0.00044 -0.00034 0.00011 2.42613 R3 2.60221 0.00013 -0.00039 0.00028 -0.00011 2.60210 R4 2.88898 0.00011 -0.00106 0.00109 0.00001 2.88899 R5 2.65739 0.00033 -0.00129 0.00111 -0.00020 2.65719 R6 2.65688 0.00023 -0.00005 0.00016 0.00009 2.65697 R7 2.58159 0.00003 0.00041 -0.00033 0.00008 2.58167 R8 2.89254 0.00004 -0.00024 0.00032 0.00010 2.89264 R9 2.67987 0.00019 0.00021 -0.00012 0.00009 2.67996 R10 2.05664 -0.00013 -0.00018 0.00012 -0.00005 2.05659 R11 2.06042 0.00005 -0.00006 0.00006 0.00001 2.06043 R12 2.91047 -0.00013 0.00062 -0.00036 0.00027 2.91075 R13 2.90147 -0.00016 0.00042 -0.00060 -0.00018 2.90129 R14 2.90934 -0.00025 0.00005 -0.00002 0.00002 2.90936 R15 2.72226 0.00002 0.00068 -0.00054 0.00013 2.72239 R16 2.88402 -0.00076 0.00068 -0.00092 -0.00023 2.88380 R17 2.66374 -0.00061 -0.00083 0.00048 -0.00037 2.66337 R18 2.06436 0.00002 0.00062 -0.00048 0.00014 2.06450 R19 2.91992 -0.00025 0.00133 -0.00105 0.00024 2.92016 R20 2.69445 0.00021 0.00001 0.00004 0.00004 2.69449 R21 2.05801 0.00054 -0.00295 0.00272 -0.00023 2.05778 R22 2.90310 0.00020 0.00052 -0.00041 0.00011 2.90322 R23 2.66258 -0.00039 0.00036 -0.00047 -0.00011 2.66247 R24 2.88272 0.00012 -0.00091 0.00076 -0.00011 2.88261 R25 2.70020 0.00003 0.00053 -0.00051 0.00002 2.70022 R26 2.05719 -0.00001 -0.00000 0.00001 0.00000 2.05719 R27 2.86481 0.00020 -0.00019 0.00016 -0.00004 2.86477 R28 2.06238 0.00010 -0.00023 0.00023 -0.00000 2.06238 R29 2.73606 0.00004 0.00066 -0.00051 0.00017 2.73623 R30 2.66370 0.00018 0.00008 -0.00010 -0.00002 2.66369 R31 2.06049 0.00007 -0.00036 0.00034 -0.00002 2.06047 R32 2.65398 0.00017 -0.00015 0.00015 0.00001 2.65399 R33 2.06458 -0.00017 0.00045 -0.00044 0.00001 2.06459 R34 1.90001 -0.00011 0.00009 -0.00012 -0.00003 1.89999 R35 1.90106 -0.00002 0.00002 -0.00002 -0.00001 1.90105 R36 1.90195 0.00003 -0.00003 0.00004 0.00002 1.90197 R37 1.81564 0.00005 0.00005 -0.00004 0.00001 1.81566 R38 1.82144 -0.00014 0.00030 -0.00010 0.00019 1.82163 R39 3.90710 -0.00024 -0.00529 0.00184 -0.00339 3.90371 R40 1.81938 0.00003 -0.00010 0.00011 0.00001 1.81939 R41 1.80725 0.00011 0.00001 0.00003 0.00004 1.80729 R42 1.81126 -0.00002 0.00001 -0.00001 -0.00000 1.81125 R43 1.80829 0.00016 0.00008 -0.00004 0.00004 1.80833 R44 2.04865 0.00096 0.00014 0.00020 0.00021 2.04886 R45 3.34780 0.00062 0.00009 0.00004 0.00013 3.34793 R46 3.33701 0.00087 -0.00082 0.00110 0.00029 3.33730 R47 3.34050 -0.00035 -0.00055 0.00008 -0.00047 3.34003 A1 2.20374 0.00006 -0.00053 0.00035 -0.00017 2.20357 A2 1.98927 -0.00002 0.00051 -0.00040 0.00012 1.98939 A3 2.09007 -0.00004 0.00002 0.00004 0.00006 2.09013 A4 1.90199 0.00000 -0.00162 0.00171 0.00007 1.90205 A5 1.94458 -0.00006 0.00084 -0.00071 0.00013 1.94472 A6 1.90586 0.00009 0.00109 -0.00092 0.00017 1.90603 A7 1.93053 0.00006 -0.00014 -0.00013 -0.00027 1.93027 A8 1.89704 -0.00010 -0.00005 0.00002 -0.00002 1.89702 A9 1.88309 0.00001 -0.00010 0.00001 -0.00008 1.88301 A10 1.92491 -0.00042 0.00043 -0.00046 -0.00003 1.92489 A11 1.94223 0.00009 0.00001 0.00001 0.00003 1.94225 A12 1.89124 0.00002 -0.00035 0.00029 -0.00006 1.89118 A13 1.94635 0.00015 -0.00047 0.00038 -0.00009 1.94626 A14 1.85779 0.00020 0.00063 -0.00046 0.00017 1.85795 A15 1.89836 -0.00003 -0.00025 0.00023 -0.00002 1.89834 A16 1.85008 -0.00014 0.00120 -0.00025 0.00092 1.85101 A17 1.86707 -0.00014 0.00009 -0.00047 -0.00037 1.86670 A18 1.89325 0.00013 -0.00031 -0.00004 -0.00036 1.89289 A19 1.93851 0.00007 0.00203 -0.00207 -0.00005 1.93845 A20 1.98114 -0.00001 0.00059 -0.00054 0.00005 1.98119 A21 1.92805 0.00007 -0.00345 0.00325 -0.00019 1.92786 A22 1.90607 0.00048 -0.00209 0.00188 -0.00022 1.90584 A23 1.94383 0.00070 -0.00495 0.00404 -0.00089 1.94295 A24 1.88447 -0.00033 -0.00177 0.00203 0.00011 1.88458 A25 1.92861 -0.00133 0.01115 -0.01037 0.00075 1.92936 A26 1.88309 0.00020 -0.00418 0.00385 -0.00033 1.88276 A27 1.91624 0.00029 0.00159 -0.00112 0.00058 1.91682 A28 1.92222 -0.00026 -0.00383 0.00320 -0.00064 1.92158 A29 1.94391 -0.00003 0.00322 -0.00290 0.00032 1.94424 A30 1.91743 0.00010 0.00129 -0.00091 0.00039 1.91781 A31 1.88158 0.00021 -0.00045 0.00063 0.00020 1.88178 A32 1.94437 -0.00011 0.00132 -0.00141 -0.00007 1.94430 A33 1.85332 0.00010 -0.00140 0.00126 -0.00017 1.85315 A34 1.95200 -0.00030 0.00067 -0.00074 -0.00008 1.95192 A35 1.94095 0.00026 -0.00098 0.00105 0.00007 1.94102 A36 1.89268 0.00006 -0.00092 0.00080 -0.00011 1.89257 A37 1.83649 0.00011 0.00091 -0.00072 0.00018 1.83667 A38 1.94441 -0.00001 0.00089 -0.00075 0.00014 1.94455 A39 1.89678 -0.00011 -0.00054 0.00034 -0.00021 1.89657 A40 1.91907 -0.00018 -0.00089 0.00059 -0.00029 1.91878 A41 1.88318 0.00004 0.00121 -0.00085 0.00036 1.88354 A42 1.93108 0.00007 0.00037 -0.00049 -0.00012 1.93096 A43 1.93936 0.00006 -0.00022 0.00020 -0.00004 1.93932 A44 1.93539 -0.00000 -0.00088 0.00083 -0.00003 1.93536 A45 1.85431 0.00002 0.00051 -0.00037 0.00013 1.85444 A46 1.90669 -0.00003 -0.00184 0.00158 -0.00027 1.90642 A47 1.95738 -0.00004 0.00199 -0.00211 -0.00013 1.95725 A48 1.87981 0.00004 -0.00020 0.00041 0.00021 1.88003 A49 1.99364 0.00007 0.00182 -0.00150 0.00033 1.99397 A50 1.87522 -0.00009 -0.00095 0.00081 -0.00013 1.87509 A51 1.84501 0.00006 -0.00101 0.00101 0.00001 1.84501 A52 1.88236 -0.00006 -0.00037 0.00008 -0.00030 1.88206 A53 1.88241 0.00016 0.00051 -0.00015 0.00036 1.88277 A54 1.93885 -0.00008 -0.00037 0.00028 -0.00008 1.93878 A55 1.92325 -0.00002 -0.00027 0.00031 0.00005 1.92330 A56 1.92275 0.00005 -0.00000 -0.00009 -0.00010 1.92265 A57 1.91366 -0.00005 0.00049 -0.00041 0.00007 1.91373 A58 1.87516 0.00008 -0.00005 0.00001 -0.00002 1.87514 A59 1.95173 0.00010 0.00196 -0.00178 0.00018 1.95191 A60 1.87366 -0.00004 -0.00089 0.00103 0.00013 1.87379 A61 1.92858 -0.00012 0.00094 -0.00095 -0.00001 1.92857 A62 1.89924 -0.00009 -0.00002 -0.00011 -0.00013 1.89911 A63 1.93325 0.00007 -0.00198 0.00183 -0.00014 1.93311 A64 2.15039 -0.00001 0.00114 -0.00100 0.00014 2.15053 A65 2.02691 -0.00007 -0.00014 0.00010 -0.00004 2.02688 A66 2.02480 0.00009 -0.00108 0.00104 -0.00004 2.02476 A67 2.03840 -0.00003 0.00076 -0.00073 -0.00001 2.03839 A68 1.97202 0.00006 0.00006 0.00013 0.00019 1.97222 A69 2.02640 -0.00001 0.00021 -0.00009 0.00012 2.02652 A70 1.97860 -0.00001 -0.00013 0.00022 0.00009 1.97869 A71 1.96283 -0.00022 0.00111 -0.00105 0.00007 1.96290 A72 1.97228 -0.00006 0.00033 -0.00034 -0.00000 1.97227 A73 1.89487 0.00003 0.00067 -0.00065 0.00002 1.89490 A74 1.85126 -0.00010 -0.00845 0.00353 -0.00199 1.84928 A75 2.06853 -0.00175 -0.00399 -0.00579 -0.00808 2.06045 A76 2.02519 0.00123 0.00207 0.00101 0.00413 2.02932 A77 1.85334 0.00008 0.00005 0.00005 0.00010 1.85344 A78 1.90627 0.00003 0.00001 -0.00006 -0.00005 1.90622 A79 1.88130 0.00003 -0.00021 0.00025 0.00004 1.88135 A80 1.90831 0.00028 -0.00041 0.00052 0.00011 1.90843 A81 1.87874 -0.00134 0.01554 -0.01252 0.00115 1.87989 A82 1.89377 0.00019 -0.00300 0.00258 -0.00014 1.89363 A83 1.89136 -0.00034 -0.00239 0.00045 0.00017 1.89153 A84 1.92524 0.00152 -0.00268 0.00595 -0.00102 1.92422 A85 1.93006 0.00055 -0.00572 0.00457 -0.00026 1.92980 A86 1.94282 -0.00065 -0.00105 -0.00158 0.00016 1.94299 A87 2.96075 -0.00110 -0.01352 0.01235 -0.00334 2.95741 A88 3.39484 -0.00046 0.00544 -0.01374 -0.00879 3.38605 D1 -0.06289 0.00007 -0.00169 0.00148 -0.00021 -0.06310 D2 -2.76511 0.00003 -0.00120 0.00083 -0.00038 -2.76548 D3 3.06333 0.00007 -0.00099 0.00086 -0.00014 3.06319 D4 0.36112 0.00003 -0.00051 0.00020 -0.00030 0.36081 D5 0.12268 -0.00002 -0.00015 -0.00028 -0.00043 0.12226 D6 -3.00273 -0.00001 -0.00088 0.00038 -0.00051 -3.00324 D7 2.96530 -0.00003 -0.00056 -0.00015 -0.00070 2.96459 D8 0.63629 -0.00007 -0.00065 -0.00053 -0.00117 0.63512 D9 -0.19057 -0.00003 0.00008 -0.00072 -0.00064 -0.19121 D10 -2.51957 -0.00008 -0.00000 -0.00110 -0.00110 -2.52068 D11 -1.11896 -0.00007 -0.00282 0.00262 -0.00020 -1.11916 D12 3.04515 -0.00003 -0.00515 0.00488 -0.00028 3.04487 D13 0.92128 -0.00016 -0.00332 0.00302 -0.00030 0.92098 D14 1.01603 -0.00004 -0.00356 0.00315 -0.00040 1.01563 D15 -1.10304 -0.00000 -0.00589 0.00541 -0.00048 -1.10352 D16 3.05627 -0.00013 -0.00405 0.00356 -0.00050 3.05577 D17 3.09438 -0.00001 -0.00246 0.00214 -0.00031 3.09407 D18 0.97530 0.00003 -0.00479 0.00440 -0.00039 0.97491 D19 -1.14857 -0.00009 -0.00296 0.00254 -0.00041 -1.14898 D20 1.10922 -0.00004 -0.00163 0.00098 -0.00062 1.10859 D21 -1.03422 -0.00000 -0.00150 0.00081 -0.00067 -1.03489 D22 -3.09860 0.00001 -0.00128 0.00087 -0.00039 -3.09900 D23 -1.09178 0.00014 0.00104 -0.00057 0.00048 -1.09130 D24 1.02667 0.00014 -0.00054 0.00103 0.00048 1.02715 D25 3.09954 0.00006 -0.00074 0.00098 0.00024 3.09978 D26 -2.98143 0.00001 -0.00098 0.00095 -0.00004 -2.98147 D27 1.22882 0.00001 0.00037 -0.00059 -0.00021 1.22862 D28 -0.86529 -0.00000 0.00062 -0.00045 0.00017 -0.86512 D29 1.30855 -0.00014 -0.00172 0.00061 -0.00111 1.30744 D30 -2.92702 -0.00002 -0.00078 -0.00008 -0.00088 -2.92790 D31 -0.84241 0.00003 -0.00264 0.00148 -0.00116 -0.84357 D32 -0.86107 -0.00008 -0.00144 0.00044 -0.00100 -0.86207 D33 1.18655 0.00003 -0.00051 -0.00025 -0.00077 1.18578 D34 -3.01203 0.00008 -0.00237 0.00131 -0.00105 -3.01308 D35 -2.94749 -0.00012 -0.00092 -0.00003 -0.00095 -2.94844 D36 -0.89987 -0.00000 0.00001 -0.00072 -0.00073 -0.90060 D37 1.18474 0.00005 -0.00185 0.00084 -0.00101 1.18374 D38 -1.51683 0.00002 0.00299 -0.00251 0.00047 -1.51635 D39 0.65042 -0.00007 0.00299 -0.00256 0.00043 0.65085 D40 2.71840 0.00010 0.00282 -0.00236 0.00046 2.71886 D41 1.08054 0.00005 0.00413 -0.00444 -0.00028 1.08026 D42 -3.06778 -0.00084 0.01357 -0.01356 -0.00008 -3.06786 D43 -0.96271 -0.00027 0.01133 -0.01117 0.00017 -0.96253 D44 -0.98925 0.00011 0.00117 -0.00169 -0.00050 -0.98976 D45 1.14561 -0.00078 0.01061 -0.01081 -0.00030 1.14531 D46 -3.03250 -0.00021 0.00837 -0.00842 -0.00005 -3.03255 D47 -3.06926 0.00003 0.00538 -0.00525 0.00012 -3.06915 D48 -0.93440 -0.00085 0.01481 -0.01438 0.00032 -0.93408 D49 1.17067 -0.00028 0.01257 -0.01199 0.00057 1.17125 D50 -1.08818 0.00022 -0.00131 0.00198 0.00065 -1.08753 D51 2.96639 0.00019 -0.00377 0.00432 0.00053 2.96692 D52 0.94350 0.00012 -0.00353 0.00400 0.00046 0.94396 D53 0.93373 0.00001 0.00047 0.00024 0.00071 0.93444 D54 -1.29489 -0.00002 -0.00199 0.00257 0.00059 -1.29430 D55 2.96540 -0.00009 -0.00175 0.00226 0.00052 2.96592 D56 3.11868 0.00015 -0.00203 0.00251 0.00045 3.11913 D57 0.89006 0.00012 -0.00449 0.00484 0.00033 0.89039 D58 -1.13283 0.00005 -0.00425 0.00453 0.00027 -1.13257 D59 1.05977 -0.00028 0.00430 -0.00366 0.00063 1.06040 D60 -3.08990 -0.00018 0.00725 -0.00642 0.00083 -3.08907 D61 -0.96365 -0.00023 0.00538 -0.00482 0.00056 -0.96309 D62 -0.95162 -0.00007 0.00180 -0.00202 -0.00023 -0.95185 D63 1.18190 0.00003 0.00474 -0.00478 -0.00003 1.18186 D64 -2.97503 -0.00002 0.00287 -0.00318 -0.00031 -2.97534 D65 3.11714 -0.00017 0.00211 -0.00222 -0.00012 3.11703 D66 -1.03253 -0.00007 0.00506 -0.00498 0.00008 -1.03245 D67 1.09373 -0.00012 0.00319 -0.00337 -0.00019 1.09353 D68 -2.58610 -0.00002 0.00180 -0.00247 -0.00063 -2.58673 D69 -0.53469 -0.00011 0.00344 -0.00314 0.00031 -0.53438 D70 1.65585 0.00004 0.00387 -0.00372 0.00013 1.65598 D71 -1.11698 -0.00005 -0.00329 0.00333 0.00007 -1.11691 D72 0.96970 0.00002 -0.00426 0.00436 0.00010 0.96981 D73 3.01817 0.00019 -0.00328 0.00358 0.00033 3.01850 D74 3.02223 -0.00038 -0.00295 0.00382 0.00084 3.02307 D75 -1.17428 -0.00031 -0.00391 0.00485 0.00087 -1.17340 D76 0.87419 -0.00014 -0.00293 0.00407 0.00110 0.87529 D77 0.92714 -0.00007 -0.00910 0.00891 -0.00010 0.92704 D78 3.01382 0.00000 -0.01006 0.00994 -0.00007 3.01375 D79 -1.22090 0.00017 -0.00908 0.00916 0.00016 -1.22074 D80 0.75149 -0.00005 -0.00442 0.00310 -0.00159 0.74990 D81 3.06510 0.00007 -0.00793 0.00294 -0.00474 3.06035 D82 2.87329 0.00013 -0.00269 0.00108 -0.00196 2.87133 D83 -1.09628 0.00024 -0.00620 0.00093 -0.00512 -1.10140 D84 -1.33482 -0.00027 -0.00003 -0.00127 -0.00155 -1.33637 D85 0.97879 -0.00015 -0.00353 -0.00143 -0.00470 0.97409 D86 -3.09806 0.00025 0.00371 -0.00243 0.00127 -3.09680 D87 1.07568 0.00003 0.00396 -0.00285 0.00110 1.07679 D88 -0.97667 0.00010 0.00362 -0.00245 0.00117 -0.97550 D89 1.06097 0.00031 0.00238 -0.00122 0.00113 1.06210 D90 -1.04847 0.00009 0.00263 -0.00163 0.00097 -1.04750 D91 -3.10083 0.00017 0.00229 -0.00124 0.00104 -3.09978 D92 -0.96587 0.00013 0.00360 -0.00234 0.00126 -0.96461 D93 -3.07531 -0.00009 0.00384 -0.00275 0.00110 -3.07421 D94 1.15552 -0.00002 0.00351 -0.00235 0.00117 1.15669 D95 -1.03969 0.00011 0.00313 -0.00270 0.00048 -1.03921 D96 1.07095 -0.00009 0.00010 -0.00010 0.00001 1.07096 D97 -3.12663 -0.00006 0.00066 -0.00076 -0.00006 -3.12669 D98 3.08564 -0.00000 -0.00378 0.00266 -0.00107 3.08457 D99 -1.07985 -0.00001 -0.00382 0.00273 -0.00106 -1.08092 D100 0.94185 0.00008 -0.00232 0.00154 -0.00076 0.94109 D101 -1.08087 -0.00015 -0.00295 0.00191 -0.00101 -1.08188 D102 1.03682 -0.00016 -0.00300 0.00198 -0.00100 1.03582 D103 3.05852 -0.00007 -0.00149 0.00079 -0.00070 3.05783 D104 1.00348 -0.00016 -0.00169 0.00082 -0.00085 1.00263 D105 3.12117 -0.00016 -0.00174 0.00089 -0.00084 3.12032 D106 -1.14031 -0.00008 -0.00023 -0.00030 -0.00054 -1.14085 D107 0.65685 -0.00023 0.00258 -0.00249 0.00008 0.65693 D108 -1.49867 0.00011 0.00179 -0.00162 0.00016 -1.49851 D109 2.76897 0.00005 0.00051 -0.00054 -0.00002 2.76895 D110 1.13407 -0.00002 -0.00082 0.00038 -0.00044 1.13363 D111 -2.94104 -0.00005 0.00174 -0.00230 -0.00058 -2.94162 D112 -0.90052 0.00000 0.00092 -0.00138 -0.00047 -0.90100 D113 -0.94964 0.00000 -0.00162 0.00093 -0.00068 -0.95032 D114 1.25844 -0.00003 0.00095 -0.00175 -0.00083 1.25762 D115 -2.98423 0.00003 0.00012 -0.00083 -0.00072 -2.98494 D116 -3.00787 -0.00006 -0.00155 0.00073 -0.00080 -3.00868 D117 -0.79979 -0.00009 0.00101 -0.00195 -0.00095 -0.80074 D118 1.24072 -0.00004 0.00019 -0.00103 -0.00084 1.23988 D119 -1.05574 0.00010 0.00235 -0.00209 0.00025 -1.05549 D120 1.04929 -0.00006 0.00190 -0.00179 0.00010 1.04939 D121 -3.12715 -0.00002 0.00103 -0.00090 0.00013 -3.12701 D122 -0.77975 -0.00005 0.00286 -0.00362 -0.00073 -0.78048 D123 -2.85662 -0.00008 0.00311 -0.00395 -0.00083 -2.85745 D124 1.32898 -0.00007 0.00241 -0.00351 -0.00109 1.32789 D125 -2.96123 -0.00002 0.00226 -0.00280 -0.00052 -2.96175 D126 1.24509 -0.00005 0.00250 -0.00312 -0.00061 1.24447 D127 -0.85250 -0.00005 0.00180 -0.00269 -0.00088 -0.85338 D128 1.26410 0.00001 0.00307 -0.00362 -0.00054 1.26356 D129 -0.81277 -0.00002 0.00332 -0.00395 -0.00063 -0.81341 D130 -2.91036 -0.00001 0.00262 -0.00351 -0.00090 -2.91126 D131 0.40481 -0.00005 -0.00015 0.00091 0.00077 0.40558 D132 3.10751 -0.00005 -0.00041 0.00135 0.00093 3.10844 D133 2.45546 0.00010 0.00010 0.00095 0.00106 2.45652 D134 -1.12503 0.00010 -0.00016 0.00138 0.00122 -1.12381 D135 -1.71396 0.00005 0.00053 0.00057 0.00111 -1.71285 D136 0.98874 0.00006 0.00027 0.00101 0.00128 0.99001 D137 -2.63437 0.00001 -0.00029 0.00013 -0.00016 -2.63454 D138 1.59819 0.00000 0.00001 -0.00005 -0.00004 1.59815 D139 -0.52100 -0.00001 -0.00013 0.00014 0.00001 -0.52099 D140 -0.93648 0.00004 0.00028 0.00012 0.00041 -0.93607 D141 -3.02440 -0.00005 -0.00158 0.00191 0.00032 -3.02408 D142 1.15270 0.00010 -0.00087 0.00147 0.00059 1.15330 D143 -0.09471 0.00002 -0.00403 -0.00953 -0.01508 -0.10979 D144 1.94878 0.00064 -0.01528 -0.00704 -0.01876 1.93003 D145 -2.10172 0.00014 -0.00381 -0.01393 -0.01780 -2.11952 D146 2.06934 -0.00067 -0.01252 -0.00458 -0.02010 2.04924 D147 -2.17035 -0.00005 -0.02377 -0.00210 -0.02378 -2.19413 D148 0.06233 -0.00054 -0.01230 -0.00899 -0.02282 0.03951 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.062137 0.001800 NO RMS Displacement 0.007609 0.001200 NO Predicted change in Energy=-3.331031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.960027 0.091584 0.794079 2 6 0 -0.783312 -1.306777 -1.261577 3 6 0 -3.326378 0.935322 -0.518561 4 6 0 0.721528 -0.453768 0.506448 5 6 0 -0.428015 -0.678086 1.506827 6 6 0 -1.759593 -0.610569 0.764442 7 6 0 -1.971568 0.804901 0.181855 8 6 0 -0.813053 1.012689 -0.805533 9 6 0 0.518788 0.957163 -0.063913 10 6 0 1.707599 1.418275 -0.883837 11 6 0 0.574657 -1.521453 -0.592978 12 7 0 2.909643 1.082443 -0.149759 13 7 0 1.971427 -0.617700 1.203788 14 7 0 4.219354 -0.132066 1.304110 15 8 0 -1.799490 -1.538238 -0.317652 16 8 0 -0.892484 -0.011865 -1.798369 17 8 0 -0.925935 -2.199157 -2.286128 18 8 0 -0.294720 -1.913429 2.172072 19 8 0 -1.891680 1.791238 1.184756 20 8 0 1.608311 2.815412 -1.041995 21 8 0 1.630934 -1.427730 -1.513801 22 8 0 -4.368719 1.022180 0.439144 23 1 0 -3.491577 0.115500 -1.214979 24 1 0 -3.337362 1.874128 -1.072947 25 1 0 -0.407183 0.137908 2.232941 26 1 0 -2.571496 -0.890340 1.434000 27 1 0 -0.924053 1.958065 -1.333768 28 1 0 0.453698 1.649305 0.777380 29 1 0 1.718718 0.938350 -1.862824 30 1 0 0.555246 -2.508541 -0.125104 31 1 0 3.779330 1.309492 -0.600295 32 1 0 4.216805 -0.741897 2.104186 33 1 0 4.799595 0.681521 1.424085 34 1 0 0.638143 -1.991178 2.402183 35 1 0 -2.772435 1.856301 1.568142 36 1 0 2.023252 3.069299 -1.865415 37 1 0 1.446685 -2.033328 -2.233506 38 1 0 -4.650926 0.140475 0.681351 39 1 0 -1.710802 -1.965292 -2.788557 40 1 0 -1.646120 -2.361723 3.668768 41 6 0 -2.378226 -2.284367 4.464726 42 17 0 -3.075164 -0.656858 4.399620 43 17 0 -3.632260 -3.497651 4.192387 44 17 0 -1.554739 -2.546035 6.006587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.493742 0.000000 3 C 6.477176 3.470774 0.000000 4 C 2.321857 2.473475 4.400655 0.000000 5 C 3.546721 2.861040 3.886618 1.540301 0.000000 6 C 4.771657 2.354268 2.547684 2.499422 1.526039 7 C 5.020386 2.820396 1.530720 2.990381 2.517412 8 C 4.200396 2.364061 2.530838 2.495342 2.890326 9 C 2.728557 2.873201 3.872013 1.535299 2.457174 10 C 2.478727 3.711231 5.070266 2.531753 3.830255 11 C 3.196217 1.528787 4.610787 1.539565 2.475035 12 N 1.369369 4.536786 6.248650 2.752890 4.121129 13 N 1.283852 3.760510 5.783174 1.440626 2.419256 14 N 1.376973 5.743636 7.835785 3.602019 4.683724 15 O 5.152210 1.406125 2.913804 2.865440 2.439165 16 O 4.644710 1.406009 2.908421 2.848244 3.403513 17 O 5.462222 1.366158 4.325665 3.682255 4.116806 18 O 4.063536 3.520893 4.954376 2.436734 1.409393 19 O 5.155629 4.100088 2.385842 3.511269 2.888531 20 O 3.552118 4.770799 5.306588 3.724460 4.779922 21 O 3.066124 2.430397 5.581171 2.420130 3.731680 22 O 7.396114 4.601264 1.418174 5.300336 4.422669 23 H 6.757224 3.059370 1.088300 4.586680 4.174137 24 H 6.805906 4.083738 1.090330 4.938439 4.651165 25 H 3.662044 3.800032 4.090029 2.145891 1.092485 26 H 5.654328 3.261465 2.777659 3.448907 2.155196 27 H 4.805992 3.268672 2.735276 3.451271 3.906960 28 H 2.951009 3.798152 4.059337 2.137301 2.593504 29 H 3.052375 3.415004 5.221116 2.923325 4.309975 30 H 3.659033 2.127802 5.204038 2.156061 2.642076 31 H 2.024559 5.300930 7.116023 3.699205 5.108051 32 H 1.997640 6.053810 8.160361 3.853926 4.683510 33 H 2.031980 6.506532 8.358812 4.331462 5.402156 34 H 3.509280 3.988994 5.728227 2.442211 1.913783 35 H 6.047687 4.687109 2.347208 4.321041 3.452997 36 H 4.100883 5.233686 5.914932 4.442097 5.605678 37 H 3.996464 2.538781 5.876738 3.244720 4.397871 38 H 7.611944 4.563765 1.956016 5.408048 4.380003 39 H 6.235597 1.904088 4.022006 4.365546 4.663986 40 H 5.958116 5.115237 5.588157 4.387062 2.998733 41 C 6.900415 6.024116 6.008206 5.350470 3.890067 42 Cl 7.069909 6.141997 5.175583 5.441774 3.921237 43 Cl 8.239499 6.531627 6.475944 6.465821 5.042753 44 Cl 7.383115 7.413303 7.605006 6.309556 5.000657 6 7 8 9 10 6 C 0.000000 7 C 1.545282 0.000000 8 C 2.448617 1.536316 0.000000 9 C 2.887036 2.507082 1.525412 0.000000 10 C 4.342172 3.879201 2.554275 1.515972 0.000000 11 C 2.849740 3.534905 2.897032 2.535067 3.163883 12 N 5.050131 4.900329 3.780658 2.395674 1.447952 13 N 3.756805 4.314551 3.801166 2.489461 2.927964 14 N 6.022293 6.361201 5.575498 4.092932 3.674178 15 O 1.425863 2.401961 2.778186 3.415526 4.621819 16 O 2.770979 2.398503 1.428896 2.437014 3.105173 17 O 3.539007 4.025997 3.538483 4.121628 4.689108 18 O 2.413445 3.763257 4.206776 3.728502 4.944504 19 O 2.441883 1.408919 2.393914 2.839932 4.168092 20 O 5.132576 4.284332 3.027991 2.365755 1.409562 21 O 4.165791 4.564856 3.525672 3.004456 2.915901 22 O 3.095032 2.420689 3.767236 4.913758 6.231277 23 H 2.728562 2.176429 2.854310 4.256334 5.370131 24 H 3.469737 2.140833 2.680620 4.090094 5.069044 25 H 2.132070 2.664420 3.187835 2.608474 3.978184 26 H 1.088929 2.191261 3.424785 3.899599 5.386347 27 H 3.420307 2.173521 1.088618 2.167055 2.723858 28 H 3.163203 2.636207 2.124982 1.091362 2.094107 29 H 4.626049 4.220988 2.744678 2.162468 1.090352 30 H 3.122830 4.178266 3.838527 3.466436 4.162148 31 H 6.019037 5.825737 4.606539 3.323098 2.093872 32 H 6.126132 6.662125 6.069968 4.611160 4.459904 33 H 6.717706 6.885275 6.048362 4.540421 3.928072 34 H 3.215185 4.422501 4.628027 3.845594 4.854486 35 H 2.785181 1.915365 3.191425 3.782090 5.125893 36 H 5.896397 5.027664 3.660276 3.157521 1.946539 37 H 4.614342 5.057071 4.052621 3.809351 3.715271 38 H 2.988441 2.805337 4.207238 5.286619 6.671838 39 H 3.802822 4.070051 3.688728 4.575532 5.173195 40 H 3.393306 4.721439 5.665688 5.443780 6.801620 41 C 4.108091 5.296407 6.410614 6.277641 7.681839 42 Cl 3.866186 4.598283 5.915924 5.953544 7.422663 43 Cl 4.857255 6.111810 7.298650 7.429176 8.857114 44 Cl 5.591786 6.732757 7.721372 7.309096 8.592820 11 12 13 14 15 11 C 0.000000 12 N 3.525462 0.000000 13 N 2.448694 2.367029 0.000000 14 N 4.337413 2.303065 2.301973 0.000000 15 O 2.390118 5.391855 4.169170 6.390142 0.000000 16 O 2.425763 4.286210 4.193085 5.980862 2.311925 17 O 2.361740 5.481299 4.803668 6.605806 2.252734 18 O 2.924887 4.963275 2.784225 4.929855 2.933228 19 O 4.496341 5.033491 4.552685 6.407658 3.653921 20 O 4.480899 2.343658 4.118453 4.583600 5.576025 21 O 1.404429 3.129965 2.856112 4.039714 3.634666 22 O 5.654406 7.302396 6.593279 8.708354 3.705322 23 H 4.427275 6.560891 6.019337 8.115760 2.530455 24 H 5.202330 6.364285 6.290943 8.171853 3.818346 25 H 3.421009 4.191747 2.699608 4.726569 3.354625 26 H 3.795421 6.036809 4.556916 6.834288 2.020903 27 H 3.860304 4.106801 4.632230 6.146681 3.744732 28 H 3.456330 2.685626 2.761274 4.198915 4.054181 29 H 2.995332 2.091329 3.448081 4.174738 4.571525 30 H 1.092532 4.294062 2.710498 4.595212 2.554084 31 H 4.276007 1.005430 3.199578 2.428677 6.269983 32 H 4.598657 3.180748 2.422368 1.005993 6.534162 33 H 5.174141 2.491915 3.120103 1.006478 7.176970 34 H 3.032435 4.595571 2.258371 4.181762 3.680314 35 H 5.223284 5.986323 5.362617 7.273818 4.003216 36 H 4.979210 2.770697 4.797567 5.011735 6.183715 37 H 1.927117 4.023714 3.754243 4.880288 3.801745 38 H 5.629621 7.664219 6.686054 8.896289 3.456410 39 H 3.200138 6.131922 5.595858 7.434877 2.509107 40 H 4.878564 6.870110 4.712153 6.705726 4.073474 41 C 5.906092 7.783986 5.686033 7.625611 4.874708 42 Cl 6.244578 7.716213 5.973521 7.941510 4.965564 43 Cl 6.671074 9.089994 6.973317 9.017601 5.247742 44 Cl 7.009875 8.425981 6.262523 7.828198 6.408709 16 17 18 19 20 16 O 0.000000 17 O 2.241266 0.000000 18 O 4.442709 4.511720 0.000000 19 O 3.626101 5.376147 4.153268 0.000000 20 O 3.849620 5.754666 6.026085 4.272855 0.000000 21 O 2.907454 2.780138 4.186849 5.482041 4.269353 22 O 4.261446 5.445813 5.312090 2.698723 6.413605 23 H 2.666806 3.617668 5.080213 3.335640 5.773067 24 H 3.171851 4.886558 5.842380 2.682180 5.034546 25 H 4.063177 5.113997 2.055320 2.456812 4.685770 26 H 3.746867 4.273198 2.602916 2.777613 6.110151 27 H 2.024222 4.264914 5.260746 2.703164 2.689431 28 H 3.347562 5.108731 3.898509 2.384722 2.450115 29 H 2.779467 4.125207 5.335444 4.801056 2.051661 30 H 3.336035 2.638113 2.520638 5.117742 5.504009 31 H 5.000721 6.106732 5.888219 5.964801 2.678847 32 H 6.470527 6.917098 4.661647 6.676505 5.418224 33 H 6.577595 7.405787 5.765874 6.786893 4.562821 34 H 4.889288 4.946701 0.963966 4.710500 5.992237 35 H 4.284584 5.891664 4.551337 0.962781 5.188800 36 H 4.242592 6.052383 6.819228 5.124810 0.956376 37 H 3.122077 2.378990 4.738774 6.120171 4.995608 38 H 4.505342 5.306163 5.041557 3.254515 7.021627 39 H 2.337946 0.960804 5.159052 5.470964 6.076358 40 H 5.998282 6.000490 2.065756 4.845379 7.719154 41 C 6.826276 6.905826 3.120073 5.254092 8.498482 42 Cl 6.602664 7.190069 3.777805 4.210601 7.975135 43 Cl 7.452935 7.140128 4.210772 6.328334 9.732271 44 Cl 8.232735 8.323751 4.085504 6.494268 9.403856 21 22 23 24 25 21 O 0.000000 22 O 6.768448 0.000000 23 H 5.358262 2.080281 0.000000 24 H 5.981688 2.018893 1.771081 0.000000 25 H 4.543481 4.437726 4.626245 4.746505 0.000000 26 H 5.161273 2.806685 2.979153 3.809674 2.525838 27 H 4.245466 3.985577 3.162489 2.428814 4.037517 28 H 4.012922 4.874771 4.678381 4.224499 2.268059 29 H 2.393295 6.508685 5.314505 5.202263 4.683530 30 H 2.062459 6.085211 4.944714 5.937895 3.672919 31 H 3.597567 8.219105 7.393886 7.154686 5.189097 32 H 4.499659 8.921634 8.436299 8.602512 4.708705 33 H 4.808381 9.227358 8.719436 8.594624 5.297197 34 H 4.078975 6.164618 5.880182 6.543834 2.377890 35 H 6.298643 2.125680 3.360553 2.700891 2.998208 36 H 4.527783 7.096406 6.289780 5.549111 5.594335 37 H 0.958473 7.092115 5.480994 6.285079 5.300966 38 H 6.836646 0.956926 2.222787 2.794381 4.518494 39 H 3.616791 5.138829 3.158640 4.508898 5.598064 40 H 6.202455 5.412376 5.778696 6.579255 3.137630 41 C 7.249136 5.576793 6.265617 6.991341 3.838397 42 Cl 7.596720 4.491973 5.682751 6.035199 3.527645 43 Cl 8.034075 5.920986 6.504941 7.527730 5.240023 44 Cl 8.243504 7.186588 7.936379 8.534365 4.770832 26 27 28 29 30 26 H 0.000000 27 H 4.299771 0.000000 28 H 4.004092 2.539779 0.000000 29 H 5.711313 2.881659 3.012708 0.000000 30 H 3.850441 4.857959 4.255875 4.031674 0.000000 31 H 7.022152 4.804211 3.615701 2.444963 5.019751 32 H 6.822919 6.748166 4.651800 4.980044 4.636570 33 H 7.536832 6.480391 4.499073 4.512375 5.530911 34 H 3.528599 5.656352 3.990880 5.285836 2.581030 35 H 2.757247 3.442087 3.328076 5.725786 5.743900 36 H 6.904824 3.194385 3.385889 2.152601 6.024618 37 H 5.559029 4.728757 4.859345 3.007037 2.337916 38 H 2.439895 4.610198 5.323812 6.905201 5.896769 39 H 4.441431 4.257713 5.519627 4.587998 3.538937 40 H 2.831162 6.648859 5.371937 7.267127 4.388739 41 C 3.341551 7.330442 6.090163 8.198094 5.451793 42 Cl 3.017134 6.658592 5.558046 8.046378 6.089477 43 Cl 3.941064 8.224209 7.405976 9.218278 6.095430 44 Cl 4.968266 8.635132 6.998521 9.207828 6.484680 31 32 33 34 35 31 H 0.000000 32 H 3.422543 0.000000 33 H 2.352319 1.681755 0.000000 34 H 5.456772 3.802148 5.041595 0.000000 35 H 6.922915 7.475792 7.663975 5.208721 0.000000 36 H 2.789491 5.924072 4.922436 6.763088 6.021569 37 H 4.391247 5.306310 5.656003 4.705861 6.883511 38 H 8.606883 9.024394 9.495090 5.956464 2.694287 39 H 6.756793 7.782812 8.193732 5.697543 5.891729 40 H 7.819094 6.280577 7.473097 2.638067 4.844888 41 C 8.745613 7.172572 8.340449 3.665859 5.068602 42 Cl 8.709178 7.645199 8.523901 4.422535 3.798010 43 Cl 10.050378 8.576863 9.809442 4.869356 6.024181 44 Cl 9.325678 7.196831 8.473134 4.255388 6.368919 36 37 38 39 40 36 H 0.000000 37 H 5.148274 0.000000 38 H 7.720666 7.099484 0.000000 39 H 6.335808 3.206624 5.011871 0.000000 40 H 8.578314 6.671591 4.920824 6.469806 0.000000 41 C 9.386449 7.717465 5.035767 7.290911 1.084210 42 Cl 8.895435 8.144946 4.116344 7.432589 2.341554 43 Cl 10.573865 8.320578 5.157617 7.400926 2.347181 44 Cl 10.310306 8.784676 6.720256 8.815678 2.346852 41 42 43 44 41 C 0.000000 42 Cl 1.771651 0.000000 43 Cl 1.766020 2.902310 0.000000 44 Cl 1.767465 2.909127 2.917702 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.639010 -2.666004 -0.342725 2 6 0 -1.491432 1.164187 1.708232 3 6 0 -0.321313 3.371693 -0.700918 4 6 0 -1.369783 -0.803165 0.213975 5 6 0 0.103102 -0.436013 -0.047435 6 6 0 0.294660 1.061087 0.177930 7 6 0 -0.533697 1.863209 -0.850819 8 6 0 -1.996083 1.478115 -0.579902 9 6 0 -2.192778 -0.016067 -0.815733 10 6 0 -3.643191 -0.456104 -0.844771 11 6 0 -1.697853 -0.349407 1.648106 12 7 0 -3.667820 -1.903751 -0.828207 13 7 0 -1.512121 -2.231614 0.092824 14 7 0 -2.902012 -4.017554 -0.328721 15 8 0 -0.133488 1.449919 1.481228 16 8 0 -2.300457 1.830475 0.771002 17 8 0 -1.831731 1.615150 2.952104 18 8 0 0.970531 -1.175886 0.781145 19 8 0 -0.208103 1.496483 -2.171635 20 8 0 -4.218009 0.026782 -2.037780 21 8 0 -3.010939 -0.711548 1.990275 22 8 0 0.944209 3.744221 -1.221394 23 1 0 -0.434936 3.685606 0.334913 24 1 0 -1.067913 3.885488 -1.307073 25 1 0 0.322383 -0.647948 -1.096493 26 1 0 1.352593 1.312144 0.118646 27 1 0 -2.668800 2.061736 -1.205944 28 1 0 -1.794266 -0.246163 -1.805336 29 1 0 -4.190130 -0.061138 0.011807 30 1 0 -0.979492 -0.803898 2.334416 31 1 0 -4.578742 -2.329107 -0.814717 32 1 0 -2.088969 -4.574124 -0.125712 33 1 0 -3.445789 -4.371007 -1.098381 34 1 0 0.634982 -2.079552 0.776245 35 1 0 0.552115 2.032726 -2.419544 36 1 0 -5.152406 0.176163 -1.899058 37 1 0 -3.209808 -0.320960 2.842661 38 1 0 1.608376 3.647694 -0.539285 39 1 0 -1.837981 2.575832 2.938155 40 1 0 3.005241 -0.954525 0.501319 41 6 0 3.978457 -0.753818 0.067640 42 17 0 3.728272 0.223040 -1.389035 43 17 0 4.942971 0.141165 1.245582 44 17 0 4.734913 -2.297710 -0.342367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2393159 0.1118863 0.0969439 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3343.7854069091 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3343.7416137020 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68571 LenP2D= 140317. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.73D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001643 0.000509 0.000574 Ang= 0.21 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27306867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1208 479. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2997 2582. Error on total polarization charges = 0.01188 SCF Done: E(RwB97XD) = -2614.95199469 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68571 LenP2D= 140317. 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 -0.000264048 0.000068062 -0.000149541 2 6 0.000191012 -0.000107838 -0.000039801 3 6 -0.000286849 -0.000107756 -0.000041115 4 6 0.000550229 -0.000186759 -0.000225314 5 6 0.000445989 0.001202215 -0.000081980 6 6 0.000320723 -0.000541383 0.000229486 7 6 0.000181025 0.000358240 0.000271122 8 6 0.000085634 0.000089662 -0.000251202 9 6 -0.000190081 -0.000283984 0.000108817 10 6 0.000067486 -0.000005225 0.000028993 11 6 -0.000089023 -0.000205181 0.000254129 12 7 0.000135247 0.000013977 -0.000057767 13 7 0.000019244 0.000392221 0.000250698 14 7 0.000032914 -0.000078266 0.000179354 15 8 -0.000071556 -0.000376670 -0.000025221 16 8 -0.000120327 0.000151793 0.000032264 17 8 0.000020834 0.000010632 0.000029723 18 8 -0.001097258 -0.001715155 -0.000432234 19 8 0.000138735 -0.000461522 -0.000124023 20 8 0.000015430 0.000086815 -0.000076343 21 8 0.000117372 0.000049979 -0.000110421 22 8 0.000153595 -0.000075336 0.000120379 23 1 0.000061202 0.000080583 0.000036026 24 1 0.000069446 0.000041571 -0.000019851 25 1 0.000223672 -0.000174739 0.000143718 26 1 -0.000541784 0.000061092 0.000392466 27 1 -0.000027219 0.000004164 0.000034857 28 1 -0.000024717 0.000059652 0.000084004 29 1 -0.000046039 -0.000095029 -0.000025753 30 1 0.000091128 0.000265656 0.000140960 31 1 -0.000055774 -0.000030029 0.000101796 32 1 0.000024774 0.000043029 0.000006535 33 1 0.000030248 0.000008982 -0.000067431 34 1 0.000066389 0.000809799 -0.000513478 35 1 -0.000022566 0.000046809 0.000017671 36 1 0.000033016 0.000034482 -0.000079075 37 1 -0.000008081 0.000046451 -0.000015297 38 1 -0.000117144 -0.000066104 0.000140306 39 1 -0.000021074 0.000006361 -0.000030018 40 1 0.000921748 0.000874409 -0.000639788 41 6 -0.001362833 0.000443381 0.000886379 42 17 0.000561345 0.000882006 -0.000359159 43 17 -0.000116013 -0.001188622 0.000185853 44 17 -0.000096051 -0.000432426 -0.000310723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715155 RMS 0.000368828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813853 RMS 0.000296104 Search for a local minimum. Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.54D-05 DEPred=-3.33D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 2.3343D+00 1.5650D-01 Trust test= 1.06D+00 RLast= 5.22D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00073 0.00365 0.00474 0.00504 0.00995 Eigenvalues --- 0.01202 0.01296 0.01447 0.01499 0.01555 Eigenvalues --- 0.01567 0.01587 0.01626 0.01650 0.01708 Eigenvalues --- 0.01984 0.02133 0.02138 0.02263 0.02448 Eigenvalues --- 0.03037 0.03213 0.03721 0.04135 0.04395 Eigenvalues --- 0.04474 0.04517 0.04601 0.04827 0.04913 Eigenvalues --- 0.05014 0.05060 0.05283 0.05377 0.05473 Eigenvalues --- 0.05624 0.05799 0.05908 0.05949 0.06150 Eigenvalues --- 0.06248 0.06266 0.06509 0.06809 0.07084 Eigenvalues --- 0.07548 0.07612 0.07922 0.08226 0.08981 Eigenvalues --- 0.09029 0.10053 0.10244 0.10458 0.11107 Eigenvalues --- 0.11445 0.11478 0.11814 0.12313 0.12768 Eigenvalues --- 0.13272 0.13898 0.14252 0.15298 0.15386 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16013 0.16040 0.17262 0.17593 0.18397 Eigenvalues --- 0.22163 0.22280 0.23814 0.24264 0.25014 Eigenvalues --- 0.25145 0.25975 0.26497 0.26753 0.27144 Eigenvalues --- 0.27538 0.28827 0.29387 0.29720 0.29805 Eigenvalues --- 0.30153 0.30928 0.33474 0.34561 0.34605 Eigenvalues --- 0.34638 0.34761 0.34853 0.34965 0.35050 Eigenvalues --- 0.35771 0.36505 0.38773 0.39057 0.39550 Eigenvalues --- 0.40659 0.42481 0.42934 0.44054 0.44280 Eigenvalues --- 0.44712 0.45580 0.46558 0.46651 0.46773 Eigenvalues --- 0.48089 0.48643 0.49508 0.51837 0.54916 Eigenvalues --- 0.55313 0.55809 0.55956 0.56165 0.56264 Eigenvalues --- 0.68878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.91267173D-04. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.30544 0.00000 -2.00000 0.51406 0.26905 RFO-DIIS coefs: -0.92033 0.57579 0.25599 Iteration 1 RMS(Cart)= 0.04226913 RMS(Int)= 0.00156577 Iteration 2 RMS(Cart)= 0.00197445 RMS(Int)= 0.00087582 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00087582 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00087582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58773 -0.00007 0.00004 -0.00055 -0.00050 2.58723 R2 2.42613 -0.00011 0.00016 0.00006 0.00023 2.42636 R3 2.60210 0.00013 0.00020 -0.00030 -0.00010 2.60200 R4 2.88899 0.00009 0.00082 0.00027 0.00108 2.89007 R5 2.65719 0.00036 -0.00107 0.00059 -0.00048 2.65671 R6 2.65697 0.00021 0.00036 0.00043 0.00078 2.65775 R7 2.58167 -0.00001 0.00045 -0.00020 0.00025 2.58191 R8 2.89264 -0.00000 -0.00024 0.00051 0.00029 2.89293 R9 2.67996 0.00014 0.00045 0.00001 0.00046 2.68042 R10 2.05659 -0.00009 -0.00045 0.00028 -0.00017 2.05642 R11 2.06043 0.00005 0.00009 -0.00002 0.00007 2.06050 R12 2.91075 -0.00014 0.00172 0.00042 0.00214 2.91289 R13 2.90129 -0.00016 0.00103 -0.00154 -0.00050 2.90080 R14 2.90936 -0.00022 -0.00141 0.00100 -0.00042 2.90894 R15 2.72239 -0.00001 0.00084 -0.00009 0.00074 2.72313 R16 2.88380 -0.00068 -0.00156 0.00008 -0.00147 2.88233 R17 2.66337 -0.00039 -0.00069 0.00063 -0.00008 2.66329 R18 2.06450 -0.00003 0.00045 -0.00042 0.00004 2.06453 R19 2.92016 -0.00028 -0.00055 0.00073 0.00015 2.92031 R20 2.69449 0.00017 0.00093 -0.00052 0.00041 2.69490 R21 2.05778 0.00063 -0.00288 0.00243 -0.00046 2.05732 R22 2.90322 0.00018 0.00034 0.00006 0.00040 2.90361 R23 2.66247 -0.00036 -0.00026 -0.00029 -0.00055 2.66192 R24 2.88261 0.00017 -0.00159 0.00108 -0.00048 2.88213 R25 2.70022 -0.00000 0.00060 -0.00074 -0.00014 2.70008 R26 2.05719 -0.00001 -0.00003 0.00000 -0.00003 2.05716 R27 2.86477 0.00020 0.00037 -0.00013 0.00023 2.86500 R28 2.06238 0.00010 0.00008 0.00000 0.00008 2.06246 R29 2.73623 0.00002 0.00027 0.00011 0.00038 2.73662 R30 2.66369 0.00013 0.00060 -0.00053 0.00008 2.66376 R31 2.06047 0.00006 -0.00018 0.00012 -0.00006 2.06041 R32 2.65399 0.00017 0.00033 -0.00001 0.00032 2.65431 R33 2.06459 -0.00018 -0.00012 -0.00029 -0.00041 2.06418 R34 1.89999 -0.00010 -0.00012 -0.00012 -0.00024 1.89975 R35 1.90105 -0.00002 -0.00002 -0.00004 -0.00006 1.90099 R36 1.90197 0.00002 0.00004 0.00011 0.00015 1.90212 R37 1.81566 0.00004 0.00013 -0.00003 0.00009 1.81575 R38 1.82163 -0.00012 -0.00124 0.00118 -0.00006 1.82157 R39 3.90371 -0.00022 -0.01605 -0.00653 -0.02250 3.88121 R40 1.81939 0.00003 -0.00007 0.00011 0.00004 1.81944 R41 1.80729 0.00009 0.00016 0.00012 0.00028 1.80757 R42 1.81125 -0.00002 -0.00001 -0.00002 -0.00003 1.81122 R43 1.80833 0.00013 0.00032 -0.00002 0.00030 1.80863 R44 2.04886 0.00092 0.00417 -0.00113 0.00287 2.05174 R45 3.34793 0.00060 0.00204 -0.00119 0.00085 3.34879 R46 3.33730 0.00087 0.00104 0.00152 0.00256 3.33985 R47 3.34003 -0.00025 -0.00168 0.00095 -0.00074 3.33929 A1 2.20357 0.00008 0.00007 -0.00051 -0.00043 2.20313 A2 1.98939 -0.00002 0.00007 0.00011 0.00018 1.98957 A3 2.09013 -0.00006 -0.00013 0.00039 0.00026 2.09039 A4 1.90205 0.00000 0.00047 0.00105 0.00153 1.90358 A5 1.94472 -0.00005 0.00166 -0.00099 0.00067 1.94538 A6 1.90603 0.00005 0.00090 -0.00065 0.00024 1.90627 A7 1.93027 0.00005 -0.00248 0.00080 -0.00167 1.92859 A8 1.89702 -0.00008 -0.00025 0.00009 -0.00015 1.89687 A9 1.88301 0.00002 -0.00032 -0.00032 -0.00064 1.88237 A10 1.92489 -0.00040 -0.00101 0.00106 0.00004 1.92493 A11 1.94225 0.00007 -0.00011 -0.00025 -0.00035 1.94190 A12 1.89118 0.00002 -0.00034 -0.00010 -0.00044 1.89074 A13 1.94626 0.00016 -0.00002 0.00024 0.00023 1.94649 A14 1.85795 0.00017 0.00157 -0.00094 0.00063 1.85858 A15 1.89834 -0.00002 -0.00001 -0.00007 -0.00008 1.89826 A16 1.85101 -0.00016 0.00374 0.00131 0.00505 1.85606 A17 1.86670 -0.00012 -0.00251 -0.00058 -0.00308 1.86362 A18 1.89289 0.00013 -0.00020 -0.00107 -0.00129 1.89160 A19 1.93845 0.00006 0.00046 -0.00170 -0.00125 1.93720 A20 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0.00378 0.00388 0.40945 D132 3.10844 -0.00004 -0.00021 0.00361 0.00340 3.11184 D133 2.45652 0.00008 0.00161 0.00446 0.00608 2.46260 D134 -1.12381 0.00008 0.00132 0.00428 0.00560 -1.11820 D135 -1.71285 0.00004 0.00210 0.00441 0.00652 -1.70634 D136 0.99001 0.00005 0.00180 0.00423 0.00604 0.99605 D137 -2.63454 0.00002 -0.00012 0.00036 0.00024 -2.63429 D138 1.59815 0.00000 0.00006 0.00033 0.00038 1.59853 D139 -0.52099 -0.00001 -0.00047 0.00076 0.00029 -0.52070 D140 -0.93607 0.00004 0.00035 0.00200 0.00235 -0.93372 D141 -3.02408 -0.00004 -0.00032 0.00260 0.00228 -3.02180 D142 1.15330 0.00008 0.00195 0.00165 0.00360 1.15689 D143 -0.10979 -0.00002 0.01232 -0.04886 -0.03911 -0.14890 D144 1.93003 0.00062 0.00934 -0.06345 -0.04828 1.88175 D145 -2.11952 0.00011 -0.00435 -0.06329 -0.06943 -2.18894 D146 2.04924 -0.00063 -0.00375 -0.04941 -0.05682 1.99242 D147 -2.19413 0.00001 -0.00672 -0.06401 -0.06599 -2.26012 D148 0.03951 -0.00050 -0.02041 -0.06384 -0.08713 -0.04762 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.434522 0.001800 NO RMS Displacement 0.042757 0.001200 NO Predicted change in Energy=-9.541546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.972614 0.107211 0.780544 2 6 0 -0.781916 -1.316566 -1.239381 3 6 0 -3.325531 0.929393 -0.480044 4 6 0 0.733811 -0.448086 0.511706 5 6 0 -0.408208 -0.675687 1.521661 6 6 0 -1.744931 -0.612525 0.789812 7 6 0 -1.962305 0.801129 0.204596 8 6 0 -0.814842 1.005668 -0.796606 9 6 0 0.524112 0.957765 -0.067898 10 6 0 1.704969 1.409715 -0.904474 11 6 0 0.582422 -1.522859 -0.579861 12 7 0 2.912994 1.086884 -0.173990 13 7 0 1.988928 -0.601773 1.202788 14 7 0 4.235275 -0.104838 1.287128 15 8 0 -1.791272 -1.545328 -0.287889 16 8 0 -0.900799 -0.024776 -1.782670 17 8 0 -0.929347 -2.214709 -2.258374 18 8 0 -0.267068 -1.913667 2.180265 19 8 0 -1.870634 1.790440 1.203142 20 8 0 1.603000 2.803974 -1.085093 21 8 0 1.631354 -1.432043 -1.509590 22 8 0 -4.357516 1.008696 0.489811 23 1 0 -3.495244 0.111688 -1.177720 24 1 0 -3.345501 1.870208 -1.030833 25 1 0 -0.383245 0.139232 2.248881 26 1 0 -2.552302 -0.889835 1.465454 27 1 0 -0.933817 1.947811 -1.328837 28 1 0 0.467040 1.657860 0.767432 29 1 0 1.709101 0.913251 -1.875197 30 1 0 0.570915 -2.506449 -0.104919 31 1 0 3.779084 1.311519 -0.632312 32 1 0 4.239743 -0.702623 2.096199 33 1 0 4.814228 0.712035 1.390532 34 1 0 0.662063 -1.969685 2.430749 35 1 0 -2.746768 1.857969 1.596616 36 1 0 2.011342 3.043771 -1.916172 37 1 0 1.442314 -2.041342 -2.224893 38 1 0 -4.633925 0.125257 0.733006 39 1 0 -1.718686 -1.985744 -2.756127 40 1 0 -1.642849 -2.302224 3.654902 41 6 0 -2.428974 -2.272133 4.403176 42 17 0 -3.124459 -0.642226 4.395938 43 17 0 -3.663359 -3.457738 3.962448 44 17 0 -1.715361 -2.635116 5.978472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.494855 0.000000 3 C 6.475468 3.477197 0.000000 4 C 2.322255 2.473457 4.399917 0.000000 5 C 3.548541 2.858974 3.885084 1.541434 0.000000 6 C 4.772142 2.353868 2.547222 2.499709 1.525261 7 C 5.016638 2.821882 1.530871 2.987289 2.516121 8 C 4.199934 2.364298 2.531716 2.494676 2.892520 9 C 2.727353 2.872397 3.871746 1.535035 2.462537 10 C 2.478452 3.705315 5.071171 2.529850 3.834130 11 C 3.197005 1.529360 4.614716 1.539342 2.472943 12 N 1.369104 4.534753 6.248012 2.752299 4.124593 13 N 1.283973 3.762007 5.780992 1.441018 2.419381 14 N 1.376919 5.746628 7.833155 3.602686 4.684315 15 O 5.154323 1.405869 2.918067 2.866939 2.437953 16 O 4.646591 1.406419 2.913176 2.848737 3.403665 17 O 5.463665 1.366289 4.334690 3.682445 4.114468 18 O 4.066781 3.509355 4.951205 2.435934 1.409352 19 O 5.144793 4.099355 2.385632 3.503172 2.884775 20 O 3.553726 4.763451 5.307593 3.725742 4.790424 21 O 3.068060 2.431094 5.586327 2.420619 3.731001 22 O 7.391076 4.602376 1.418415 5.295687 4.415755 23 H 6.757810 3.066897 1.088208 4.588291 4.175693 24 H 6.804984 4.095239 1.090367 4.939099 4.650215 25 H 3.663172 3.800822 4.090040 2.147215 1.092504 26 H 5.655784 3.260751 2.773524 3.450118 2.155494 27 H 4.805985 3.269133 2.734579 3.450928 3.909521 28 H 2.946622 3.799262 4.058380 2.138123 2.603913 29 H 3.049446 3.403162 5.224388 2.915774 4.306550 30 H 3.658336 2.129079 5.208456 2.154906 2.637448 31 H 2.024083 5.298876 7.116513 3.698470 5.110970 32 H 1.998098 6.059709 8.156829 3.855770 4.683403 33 H 2.032103 6.507572 8.354757 4.332207 5.405258 34 H 3.517857 3.997686 5.725231 2.450130 1.909542 35 H 6.036758 4.688410 2.347283 4.313855 3.448752 36 H 4.101182 5.222343 5.917370 4.440691 5.613135 37 H 3.998843 2.538451 5.882356 3.244906 4.396148 38 H 7.606708 4.561483 1.957043 5.402803 4.372661 39 H 6.236729 1.904168 4.032434 4.365532 4.661874 40 H 5.947252 5.066234 5.511129 4.354999 2.953079 41 C 6.925452 5.955196 5.907573 5.336093 3.864616 42 Cl 7.127905 6.139956 5.126950 5.478248 3.954821 43 Cl 8.177378 6.320313 6.252742 6.348285 4.928819 44 Cl 7.517707 7.396438 7.550549 6.377074 5.040949 6 7 8 9 10 6 C 0.000000 7 C 1.545363 0.000000 8 C 2.449559 1.536526 0.000000 9 C 2.889643 2.506204 1.525159 0.000000 10 C 4.343025 3.879344 2.554278 1.516094 0.000000 11 C 2.849787 3.534392 2.897029 2.533575 3.156813 12 N 5.051056 4.898318 3.780345 2.394719 1.448154 13 N 3.756644 4.310077 3.800338 2.488471 2.926990 14 N 6.022287 6.356308 5.574841 4.091204 3.674158 15 O 1.426082 2.403675 2.778451 3.416852 4.619108 16 O 2.770500 2.399612 1.428820 2.436433 3.101454 17 O 3.538871 4.028462 3.538461 4.120113 4.680718 18 O 2.410479 3.761278 4.205275 3.731665 4.944635 19 O 2.441492 1.408629 2.393649 2.836142 4.167965 20 O 5.137740 4.287900 3.027059 2.367946 1.409602 21 O 4.166313 4.565071 3.526281 3.002607 2.906402 22 O 3.089330 2.421047 3.769007 4.913647 6.233664 23 H 2.731165 2.176242 2.851140 4.254736 5.366726 24 H 3.469947 2.140665 2.684497 4.090685 5.072993 25 H 2.132653 2.666578 3.195618 2.619304 3.989788 26 H 1.088687 2.190255 3.424706 3.902450 5.387842 27 H 3.420804 2.173496 1.088604 2.166960 2.726320 28 H 3.169852 2.636757 2.124804 1.091405 2.095069 29 H 4.621754 4.221059 2.746305 2.161599 1.090320 30 H 3.122601 4.177688 3.838453 3.464728 4.154721 31 H 6.019895 5.824471 4.607027 3.322431 2.094199 32 H 6.126262 6.656187 6.069218 4.609350 4.459942 33 H 6.718474 6.880101 6.046175 4.537895 3.926997 34 H 3.213748 4.418198 4.631392 3.851263 4.861246 35 H 2.785310 1.915728 3.191593 3.778839 5.125850 36 H 5.899189 5.031597 3.659864 3.159017 1.946159 37 H 4.613946 5.057024 4.052040 3.806622 3.704361 38 H 2.982253 2.805988 4.207164 5.285817 6.671787 39 H 3.802644 4.073314 3.688523 4.573944 5.165188 40 H 3.327798 4.651608 5.607465 5.402081 6.765669 41 C 4.034676 5.224059 6.355087 6.256473 7.669200 42 Cl 3.861105 4.582709 5.917128 5.983133 7.458432 43 Cl 4.673459 5.928995 7.119315 7.298991 8.729145 44 Cl 5.569016 6.723571 7.743896 7.381234 8.685290 11 12 13 14 15 11 C 0.000000 12 N 3.522364 0.000000 13 N 2.450407 2.366638 0.000000 14 N 4.340479 2.302932 2.302201 0.000000 15 O 2.391690 5.391812 4.171610 6.393353 0.000000 16 O 2.427127 4.285867 4.194807 5.984089 2.310712 17 O 2.362522 5.478025 4.805990 6.610254 2.252509 18 O 2.914217 4.965744 2.786763 4.933625 2.924151 19 O 4.491607 5.027383 4.540804 6.393845 3.654699 20 O 4.474183 2.344054 4.120977 4.584484 5.574320 21 O 1.404600 3.125928 2.859056 4.045183 3.635898 22 O 5.652960 7.301168 6.586296 8.701249 3.703169 23 H 4.433570 6.559268 6.020963 8.116852 2.537916 24 H 5.210073 6.365259 6.289347 8.169572 3.825373 25 H 3.420064 4.199230 2.696406 4.723904 3.354919 26 H 3.796120 6.038596 4.557932 6.835146 2.020656 27 H 3.860764 4.107654 4.631624 6.146231 3.744439 28 H 3.456223 2.682346 2.758916 4.192467 4.058829 29 H 2.980257 2.091318 3.442033 4.173530 4.562540 30 H 1.092315 4.289772 2.710840 4.597071 2.556787 31 H 4.272598 1.005303 3.198896 2.428668 6.269695 32 H 4.605440 3.180621 2.423741 1.005963 6.539661 33 H 5.175459 2.490569 3.121483 1.006559 7.179514 34 H 3.044630 4.603691 2.267078 4.189674 3.686452 35 H 5.220206 5.980177 5.350910 7.259291 4.005841 36 H 4.968062 2.770844 4.797749 5.012060 6.178269 37 H 1.927270 4.019316 3.757678 4.887225 3.801854 38 H 5.625849 7.661811 6.679180 8.889471 3.451630 39 H 3.200859 6.128697 5.597748 7.438775 2.508272 40 H 4.846902 6.848515 4.700447 6.707249 4.017527 41 C 5.870313 7.795515 5.705300 7.669363 4.789677 42 Cl 6.266982 7.766911 6.028646 8.007445 4.952900 43 Cl 6.511758 9.000673 6.908010 8.988197 5.022687 44 Cl 7.037660 8.551475 6.376786 7.988810 6.360871 16 17 18 19 20 16 O 0.000000 17 O 2.241186 0.000000 18 O 4.435581 4.497862 0.000000 19 O 3.626384 5.376741 4.152903 0.000000 20 O 3.841542 5.742521 6.034555 4.281285 0.000000 21 O 2.909772 2.780366 4.177439 5.477886 4.257328 22 O 4.263933 5.449331 5.303735 2.702692 6.421144 23 H 2.667533 3.628190 5.079296 3.335577 5.766201 24 H 3.183204 4.902163 5.840001 2.678104 5.036121 25 H 4.067943 5.114158 2.057329 2.456091 4.707589 26 H 3.745143 4.272724 2.604127 2.778012 6.116865 27 H 2.024390 4.265048 5.260168 2.704314 2.688469 28 H 3.347427 5.109031 3.910347 2.381626 2.456793 29 H 2.774894 4.110033 5.323860 4.802097 2.051915 30 H 3.337587 2.640695 2.505129 5.112283 5.497866 31 H 5.001032 6.103089 5.889293 5.959663 2.677271 32 H 6.475358 6.925908 4.667445 6.659551 5.419340 33 H 6.578270 7.407362 5.773869 6.773880 4.562556 34 H 4.896744 4.957873 0.963932 4.696819 6.002860 35 H 4.286246 5.894970 4.551351 0.962804 5.196823 36 H 4.232537 6.034598 6.822620 5.135241 0.956524 37 H 3.122864 2.378225 4.726913 6.116339 4.980166 38 H 4.504149 5.305440 5.032018 3.260313 7.027107 39 H 2.337082 0.960853 5.145907 5.473432 6.063608 40 H 5.941766 5.956809 2.053850 4.776286 7.686113 41 C 6.756524 6.828501 3.121485 5.201582 8.493807 42 Cl 6.595537 7.181302 3.832813 4.205222 8.016662 43 Cl 7.240396 6.907863 4.134625 6.194434 9.613597 44 Cl 8.228773 8.284938 4.128488 6.512559 9.512579 21 22 23 24 25 21 O 0.000000 22 O 6.769149 0.000000 23 H 5.364257 2.080576 0.000000 24 H 5.991924 2.019588 1.770986 0.000000 25 H 4.544625 4.432282 4.628919 4.746341 0.000000 26 H 5.162156 2.795550 2.979691 3.805056 2.525379 27 H 4.246904 3.988876 3.155169 2.431264 4.046499 28 H 4.010980 4.875944 4.676960 4.220701 2.285586 29 H 2.374893 6.512006 5.311703 5.213225 4.688820 30 H 2.062032 6.082712 4.953705 5.945650 3.667482 31 H 3.592979 8.219193 7.392761 7.157560 5.196202 32 H 4.509707 8.911899 8.438700 8.598471 4.701495 33 H 4.810246 9.220640 8.718008 8.589851 5.298924 34 H 4.093269 6.150948 5.885267 6.541246 2.360779 35 H 6.296082 2.130914 3.362537 2.694833 2.994285 36 H 4.510278 7.105817 6.282110 5.554893 5.614094 37 H 0.958457 7.092981 5.487402 6.296759 5.301153 38 H 6.834335 0.957084 2.224332 2.795715 4.512909 39 H 3.617072 5.144531 3.169660 4.526757 5.599020 40 H 6.176535 5.324416 5.710742 6.501102 3.086131 41 C 7.221690 5.458712 6.161651 6.894017 3.826313 42 Cl 7.623440 4.416311 5.636625 5.984232 3.568583 43 Cl 7.879126 5.700009 6.260224 7.308961 5.160780 44 Cl 8.289689 7.098151 7.869181 8.490327 4.835431 26 27 28 29 30 26 H 0.000000 27 H 4.298813 0.000000 28 H 4.011783 2.537877 0.000000 29 H 5.707068 2.890301 3.013411 0.000000 30 H 3.851493 4.858253 4.255967 4.015433 0.000000 31 H 7.023748 4.806397 3.612323 2.447082 5.014716 32 H 6.823837 6.746954 4.644436 4.978672 4.643168 33 H 7.539056 6.477819 4.492314 4.510797 5.531792 34 H 3.525622 5.659337 3.995464 5.286661 2.593461 35 H 2.757797 3.442839 3.325079 5.727194 5.740242 36 H 6.909087 3.196882 3.392248 2.152241 6.013352 37 H 5.558919 4.728875 4.856878 2.987153 2.338792 38 H 2.429001 4.611258 5.326340 6.903451 5.892228 39 H 4.440459 4.257467 5.519847 4.574925 3.541512 40 H 2.759642 6.588109 5.335857 7.221969 4.367918 41 C 3.249025 7.273197 6.086901 8.166291 5.420070 42 Cl 2.996066 6.654342 5.599582 8.069074 6.114641 43 Cl 3.750141 8.041646 7.310107 9.057978 5.947899 44 Cl 4.910581 8.660878 7.095593 9.273509 6.500097 31 32 33 34 35 31 H 0.000000 32 H 3.422535 0.000000 33 H 2.350064 1.682039 0.000000 34 H 5.464839 3.810140 5.051153 0.000000 35 H 6.917621 7.457717 7.650117 5.192960 0.000000 36 H 2.788172 5.924554 4.922139 6.771337 6.032032 37 H 4.386170 5.318798 5.658815 4.721115 6.881639 38 H 8.605233 9.015856 9.489164 5.942945 2.703604 39 H 6.753370 7.790657 8.194618 5.707180 5.897241 40 H 7.799788 6.292310 7.477096 2.630922 4.770993 41 C 8.760062 7.228920 8.393167 3.679191 5.003550 42 Cl 8.761241 7.715175 8.595885 4.467870 3.772244 43 Cl 9.962309 8.575113 9.791386 4.823865 5.890165 44 Cl 9.458717 7.366806 8.653793 4.322184 6.360210 36 37 38 39 40 36 H 0.000000 37 H 5.126156 0.000000 38 H 7.726282 7.096759 0.000000 39 H 6.317804 3.205811 5.012882 0.000000 40 H 8.542226 6.645169 4.834943 6.419283 0.000000 41 C 9.376001 7.679286 4.907080 7.200149 1.085731 42 Cl 8.933407 8.163844 4.035417 7.411698 2.345186 43 Cl 10.441744 8.145996 4.920280 7.147571 2.347820 44 Cl 10.414579 8.810146 6.607010 8.758705 2.348415 41 42 43 44 41 C 0.000000 42 Cl 1.772103 0.000000 43 Cl 1.767373 2.899213 0.000000 44 Cl 1.767076 2.908880 2.921601 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.724143 -2.618561 -0.363143 2 6 0 -1.435420 1.154452 1.712259 3 6 0 -0.214229 3.341197 -0.699740 4 6 0 -1.391438 -0.801876 0.199368 5 6 0 0.092100 -0.479918 -0.067981 6 6 0 0.332149 1.008259 0.164673 7 6 0 -0.479902 1.841318 -0.852545 8 6 0 -1.951883 1.504667 -0.568206 9 6 0 -2.201118 0.020077 -0.813125 10 6 0 -3.665518 -0.372334 -0.822491 11 6 0 -1.691102 -0.351679 1.640583 12 7 0 -3.735075 -1.818816 -0.824521 13 7 0 -1.579313 -2.224161 0.063937 14 7 0 -3.027570 -3.961631 -0.364877 15 8 0 -0.071777 1.400606 1.474870 16 8 0 -2.230671 1.855947 0.788410 17 8 0 -1.750234 1.605110 2.963077 18 8 0 0.937277 -1.248488 0.757397 19 8 0 -0.180391 1.468742 -2.177578 20 8 0 -4.247858 0.144868 -1.997378 21 8 0 -3.011740 -0.674892 1.993217 22 8 0 1.062671 3.670303 -1.222344 23 1 0 -0.314603 3.656137 0.337051 24 1 0 -0.944185 3.881950 -1.302775 25 1 0 0.300176 -0.694671 -1.118766 26 1 0 1.396207 1.228363 0.097044 27 1 0 -2.610547 2.115617 -1.182991 28 1 0 -1.824707 -0.214558 -1.810334 29 1 0 -4.182846 0.027286 0.050133 30 1 0 -0.981330 -0.836517 2.314606 31 1 0 -4.658281 -2.216172 -0.803719 32 1 0 -2.229040 -4.546018 -0.183758 33 1 0 -3.595468 -4.286667 -1.129733 34 1 0 0.589353 -2.146665 0.720083 35 1 0 0.594702 1.979891 -2.432430 36 1 0 -5.174242 0.321384 -1.837401 37 1 0 -3.190013 -0.284398 2.850172 38 1 0 1.725481 3.548333 -0.542773 39 1 0 -1.726102 2.565642 2.957210 40 1 0 2.951884 -1.027341 0.424600 41 6 0 3.942536 -0.789091 0.049555 42 17 0 3.748483 0.170571 -1.427517 43 17 0 4.790597 0.157260 1.277896 44 17 0 4.786617 -2.301710 -0.299826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2422322 0.1120640 0.0976894 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3348.9795401585 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3348.9355614710 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68640 LenP2D= 140494. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.71D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999974 -0.001241 0.000527 0.007090 Ang= -0.83 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 27560883. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3005 2467. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3006 2445. Error on total polarization charges = 0.01186 SCF Done: E(RwB97XD) = -2614.95211874 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68640 LenP2D= 140494. 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 -0.000405428 -0.000092304 -0.000078029 2 6 -0.000031149 0.000066467 -0.000399706 3 6 -0.000201600 -0.000264201 0.000107381 4 6 0.000642061 -0.000418665 0.000144613 5 6 0.000448359 0.001504384 -0.000995177 6 6 0.000388463 -0.000334577 -0.000134895 7 6 -0.000199908 0.000098516 -0.000130813 8 6 0.000014131 0.000048681 -0.000194029 9 6 -0.000437716 -0.000019910 0.000294218 10 6 0.000181340 -0.000037105 -0.000125512 11 6 -0.000052585 -0.000295293 0.000107752 12 7 0.000148029 0.000259521 -0.000143926 13 7 -0.000033233 0.000344827 0.000283600 14 7 0.000085464 -0.000015863 0.000124532 15 8 -0.000030858 -0.000208010 0.000273181 16 8 0.000066650 0.000071988 0.000133664 17 8 0.000111641 0.000025867 0.000129830 18 8 -0.000522415 -0.000809446 0.000356533 19 8 0.000026935 -0.000278476 0.000070224 20 8 0.000053541 -0.000093831 0.000008919 21 8 0.000020809 -0.000077747 -0.000136526 22 8 0.000260705 0.000017235 0.000000324 23 1 0.000039548 -0.000024929 -0.000027766 24 1 0.000012710 0.000041954 0.000019010 25 1 0.000189023 -0.000252084 0.000166435 26 1 -0.000566089 0.000002138 0.000490853 27 1 -0.000022312 -0.000018457 0.000000363 28 1 -0.000025958 0.000011045 0.000140515 29 1 -0.000031858 0.000114040 -0.000028021 30 1 -0.000048579 0.000190502 0.000061346 31 1 0.000010528 0.000089444 -0.000003755 32 1 0.000017449 0.000006751 -0.000031096 33 1 -0.000078172 -0.000121005 0.000008344 34 1 0.000089423 -0.000029864 -0.000521189 35 1 0.000053036 -0.000033452 0.000026719 36 1 -0.000056961 0.000009350 0.000097915 37 1 -0.000010490 -0.000006059 -0.000016699 38 1 -0.000005025 0.000080600 0.000037781 39 1 0.000023126 0.000003085 0.000016982 40 1 0.000279398 0.000650470 -0.000067356 41 6 -0.001420976 0.000563526 0.000363471 42 17 0.000823205 0.001080508 -0.000257498 43 17 0.000455593 -0.001217926 0.000286405 44 17 -0.000259853 -0.000631693 -0.000458919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504384 RMS 0.000343187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296027 RMS 0.000315057 Search for a local minimum. Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.24D-04 DEPred=-9.54D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.3343D+00 6.2070D-01 Trust test= 1.30D+00 RLast= 2.07D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00039 0.00371 0.00381 0.00537 0.01007 Eigenvalues --- 0.01223 0.01329 0.01447 0.01545 0.01552 Eigenvalues --- 0.01559 0.01603 0.01648 0.01657 0.01779 Eigenvalues --- 0.01988 0.02132 0.02136 0.02348 0.02449 Eigenvalues --- 0.03034 0.03217 0.03720 0.04136 0.04410 Eigenvalues --- 0.04465 0.04521 0.04635 0.04841 0.04901 Eigenvalues --- 0.05021 0.05076 0.05350 0.05435 0.05474 Eigenvalues --- 0.05630 0.05800 0.05914 0.05950 0.06138 Eigenvalues --- 0.06253 0.06273 0.06515 0.06810 0.07078 Eigenvalues --- 0.07544 0.07603 0.07770 0.08219 0.08908 Eigenvalues --- 0.09033 0.10029 0.10414 0.10537 0.11100 Eigenvalues --- 0.11381 0.11443 0.11679 0.12214 0.12787 Eigenvalues --- 0.13303 0.13926 0.14145 0.15338 0.15392 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16021 0.16039 0.17354 0.18117 0.18414 Eigenvalues --- 0.22157 0.22280 0.23846 0.24078 0.25013 Eigenvalues --- 0.25148 0.25958 0.26527 0.26851 0.27158 Eigenvalues --- 0.27379 0.29278 0.29587 0.29656 0.29772 Eigenvalues --- 0.30354 0.31156 0.33618 0.34576 0.34618 Eigenvalues --- 0.34639 0.34762 0.34851 0.34965 0.35060 Eigenvalues --- 0.35776 0.36517 0.38537 0.39033 0.39425 Eigenvalues --- 0.40513 0.41915 0.42952 0.44084 0.44181 Eigenvalues --- 0.44716 0.46512 0.46651 0.46704 0.46793 Eigenvalues --- 0.48092 0.49479 0.51103 0.53936 0.54939 Eigenvalues --- 0.55354 0.55810 0.55940 0.56209 0.57112 Eigenvalues --- 0.68931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.11644203D-04. DIIS inversion failure, remove point 9. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.73194 1.09173 0.00000 -2.00000 0.00950 RFO-DIIS coefs: 0.21432 -0.32493 0.27744 0.00000 Iteration 1 RMS(Cart)= 0.09050959 RMS(Int)= 0.01313520 Iteration 2 RMS(Cart)= 0.02408757 RMS(Int)= 0.00192076 Iteration 3 RMS(Cart)= 0.00093605 RMS(Int)= 0.00179348 Iteration 4 RMS(Cart)= 0.00001570 RMS(Int)= 0.00179348 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00179348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58723 0.00028 -0.00078 -0.00029 -0.00107 2.58616 R2 2.42636 -0.00011 0.00077 0.00023 0.00100 2.42735 R3 2.60200 0.00008 -0.00073 -0.00050 -0.00123 2.60077 R4 2.89007 -0.00002 0.00038 -0.00010 0.00034 2.89041 R5 2.65671 0.00039 -0.00151 0.00005 -0.00146 2.65525 R6 2.65775 0.00015 0.00072 0.00069 0.00146 2.65921 R7 2.58191 -0.00014 0.00060 -0.00010 0.00051 2.58242 R8 2.89293 -0.00016 0.00046 -0.00017 0.00023 2.89315 R9 2.68042 -0.00015 0.00074 -0.00025 0.00049 2.68091 R10 2.05642 0.00003 -0.00044 0.00021 -0.00023 2.05618 R11 2.06050 0.00002 0.00006 0.00003 0.00009 2.06059 R12 2.91289 -0.00048 0.00197 0.00023 0.00222 2.91511 R13 2.90080 0.00001 -0.00103 -0.00105 -0.00213 2.89867 R14 2.90894 0.00005 -0.00015 0.00071 0.00056 2.90950 R15 2.72313 -0.00019 0.00100 0.00009 0.00109 2.72422 R16 2.88233 -0.00039 -0.00219 -0.00035 -0.00258 2.87975 R17 2.66329 0.00015 -0.00292 0.00160 -0.00125 2.66204 R18 2.06453 -0.00007 0.00099 -0.00017 0.00083 2.06536 R19 2.92031 -0.00046 0.00142 -0.00002 0.00148 2.92179 R20 2.69490 -0.00002 0.00045 -0.00026 0.00018 2.69508 R21 2.05732 0.00072 -0.00138 0.00035 -0.00103 2.05629 R22 2.90361 -0.00005 0.00104 0.00027 0.00130 2.90492 R23 2.66192 -0.00015 -0.00081 -0.00037 -0.00118 2.66074 R24 2.88213 0.00025 -0.00091 0.00061 -0.00039 2.88174 R25 2.70008 0.00003 0.00026 -0.00057 -0.00030 2.69978 R26 2.05716 -0.00001 -0.00001 -0.00005 -0.00006 2.05711 R27 2.86500 0.00016 -0.00010 0.00034 0.00024 2.86524 R28 2.06246 0.00012 0.00000 0.00020 0.00020 2.06266 R29 2.73662 -0.00002 0.00133 0.00063 0.00195 2.73857 R30 2.66376 -0.00010 -0.00001 -0.00081 -0.00081 2.66295 R31 2.06041 -0.00003 -0.00024 0.00001 -0.00023 2.06018 R32 2.65431 0.00010 0.00015 0.00019 0.00034 2.65465 R33 2.06418 -0.00014 -0.00002 -0.00055 -0.00057 2.06361 R34 1.89975 0.00003 -0.00021 -0.00001 -0.00022 1.89953 R35 1.90099 -0.00003 -0.00006 -0.00013 -0.00019 1.90081 R36 1.90212 -0.00014 0.00010 -0.00017 -0.00007 1.90205 R37 1.81575 -0.00003 0.00011 -0.00001 0.00010 1.81585 R38 1.82157 -0.00005 0.00130 0.00110 0.00240 1.82397 R39 3.88121 -0.00009 -0.02673 -0.01542 -0.04208 3.83914 R40 1.81944 -0.00004 0.00004 -0.00005 -0.00001 1.81943 R41 1.80757 -0.00011 0.00030 0.00003 0.00033 1.80790 R42 1.81122 0.00002 -0.00003 0.00001 -0.00003 1.81120 R43 1.80863 -0.00006 0.00037 0.00001 0.00037 1.80900 R44 2.05174 0.00021 0.00112 0.00308 0.00407 2.05580 R45 3.34879 0.00067 0.00090 0.00274 0.00363 3.35242 R46 3.33985 0.00042 0.00234 0.00254 0.00488 3.34473 R47 3.33929 -0.00038 -0.00355 -0.00103 -0.00458 3.33471 A1 2.20313 0.00020 -0.00123 -0.00027 -0.00151 2.20162 A2 1.98957 0.00007 0.00095 0.00081 0.00176 1.99132 A3 2.09039 -0.00027 0.00029 -0.00053 -0.00023 2.09015 A4 1.90358 -0.00005 0.00061 0.00063 0.00124 1.90483 A5 1.94538 0.00004 0.00129 -0.00054 0.00075 1.94613 A6 1.90627 -0.00015 0.00125 -0.00083 0.00042 1.90669 A7 1.92859 0.00002 -0.00227 0.00044 -0.00185 1.92675 A8 1.89687 0.00004 -0.00023 0.00044 0.00020 1.89707 A9 1.88237 0.00011 -0.00066 -0.00013 -0.00079 1.88159 A10 1.92493 -0.00036 -0.00063 -0.00011 -0.00074 1.92419 A11 1.94190 0.00007 0.00017 0.00017 0.00034 1.94224 A12 1.89074 0.00005 -0.00057 -0.00069 -0.00126 1.88948 A13 1.94649 0.00021 -0.00029 0.00163 0.00134 1.94783 A14 1.85858 0.00005 0.00146 -0.00130 0.00016 1.85874 A15 1.89826 -0.00001 -0.00009 0.00017 0.00008 1.89835 A16 1.85606 -0.00031 0.00673 -0.00026 0.00649 1.86256 A17 1.86362 -0.00002 -0.00325 -0.00065 -0.00391 1.85971 A18 1.89160 0.00009 -0.00255 -0.00230 -0.00487 1.88673 A19 1.93720 0.00012 -0.00007 0.00066 0.00059 1.93779 A20 1.97985 0.00002 0.00001 0.00040 0.00038 1.98023 A21 1.92972 0.00007 -0.00086 0.00188 0.00103 1.93075 A22 1.90584 0.00041 -0.00100 0.00048 -0.00052 1.90531 A23 1.94088 0.00080 -0.00544 -0.00010 -0.00563 1.93524 A24 1.88501 -0.00033 0.00054 -0.00031 0.00029 1.88530 A25 1.92662 -0.00121 0.00335 -0.00027 0.00329 1.92991 A26 1.88444 0.00028 -0.00189 0.00095 -0.00101 1.88342 A27 1.91970 0.00006 0.00441 -0.00070 0.00362 1.92332 A28 1.92076 -0.00010 -0.00558 0.00034 -0.00530 1.91545 A29 1.94335 -0.00007 0.00197 0.00017 0.00216 1.94551 A30 1.91942 0.00011 0.00300 0.00157 0.00455 1.92397 A31 1.88347 0.00014 0.00226 -0.00039 0.00189 1.88536 A32 1.94305 -0.00019 -0.00040 -0.00206 -0.00242 1.94063 A33 1.85280 0.00010 -0.00103 0.00030 -0.00074 1.85206 A34 1.95116 -0.00016 -0.00067 -0.00078 -0.00139 1.94978 A35 1.94169 0.00022 0.00143 -0.00006 0.00137 1.94305 A36 1.89245 0.00009 -0.00101 0.00058 -0.00048 1.89197 A37 1.83743 0.00010 0.00155 0.00007 0.00158 1.83900 A38 1.94428 -0.00012 0.00040 -0.00036 0.00005 1.94434 A39 1.89633 -0.00013 -0.00167 0.00056 -0.00106 1.89527 A40 1.91782 -0.00015 -0.00286 0.00021 -0.00266 1.91516 A41 1.88468 0.00003 0.00320 -0.00075 0.00246 1.88714 A42 1.93068 0.00000 -0.00058 -0.00065 -0.00121 1.92947 A43 1.93896 0.00006 -0.00040 0.00063 0.00022 1.93918 A44 1.93556 0.00004 -0.00033 0.00067 0.00031 1.93587 A45 1.85477 0.00002 0.00120 -0.00016 0.00105 1.85582 A46 1.90615 -0.00004 -0.00195 -0.00022 -0.00215 1.90400 A47 1.95515 0.00004 -0.00084 -0.00150 -0.00234 1.95282 A48 1.88140 0.00000 0.00141 0.00016 0.00156 1.88295 A49 1.99411 -0.00001 0.00262 0.00088 0.00349 1.99760 A50 1.87510 0.00006 -0.00122 0.00007 -0.00116 1.87394 A51 1.84610 -0.00004 0.00002 0.00068 0.00071 1.84681 A52 1.88067 -0.00001 -0.00230 -0.00080 -0.00312 1.87755 A53 1.88517 -0.00007 0.00283 0.00083 0.00367 1.88884 A54 1.93744 0.00004 -0.00087 -0.00017 -0.00105 1.93639 A55 1.92354 -0.00000 0.00028 -0.00092 -0.00063 1.92291 A56 1.92242 0.00004 -0.00047 0.00046 -0.00002 1.92240 A57 1.91407 0.00001 0.00056 0.00057 0.00113 1.91521 A58 1.87481 0.00000 -0.00033 -0.00012 -0.00048 1.87433 A59 1.95200 -0.00002 0.00164 -0.00064 0.00100 1.95300 A60 1.87504 -0.00004 0.00097 0.00010 0.00109 1.87613 A61 1.92921 0.00010 0.00030 0.00098 0.00128 1.93049 A62 1.89802 -0.00006 -0.00131 -0.00044 -0.00173 1.89629 A63 1.93252 0.00002 -0.00130 0.00009 -0.00122 1.93130 A64 2.15020 -0.00020 0.00107 -0.00032 0.00073 2.15093 A65 2.02665 0.00016 -0.00028 0.00070 0.00044 2.02709 A66 2.02515 0.00003 -0.00028 -0.00001 -0.00029 2.02486 A67 2.03833 -0.00007 0.00003 -0.00029 -0.00026 2.03808 A68 1.97305 0.00002 0.00140 0.00115 0.00254 1.97559 A69 2.02669 0.00001 0.00080 0.00046 0.00125 2.02794 A70 1.97913 -0.00002 0.00057 0.00057 0.00113 1.98026 A71 1.96243 -0.00016 0.00049 -0.00063 -0.00017 1.96226 A72 1.97222 -0.00006 0.00014 -0.00013 -0.00002 1.97221 A73 1.89479 -0.00002 0.00033 -0.00054 -0.00022 1.89457 A74 1.84316 0.00067 -0.01513 -0.00348 -0.01558 1.82758 A75 2.02041 -0.00193 -0.06088 -0.05657 -0.11688 1.90353 A76 2.03544 0.00081 0.02793 0.02615 0.04800 2.08344 A77 1.85432 0.00002 0.00078 0.00099 0.00176 1.85608 A78 1.90542 0.00007 -0.00035 -0.00070 -0.00105 1.90437 A79 1.88137 -0.00001 0.00020 -0.00016 0.00004 1.88141 A80 1.90949 0.00011 0.00118 0.00048 0.00166 1.91116 A81 1.88267 -0.00187 0.00855 -0.00108 -0.00010 1.88256 A82 1.89151 -0.00031 -0.00042 -0.00741 -0.00177 1.88974 A83 1.89262 -0.00007 -0.00029 0.00117 0.00410 1.89672 A84 1.91971 0.00230 -0.00264 0.00343 -0.00679 1.91291 A85 1.92950 0.00084 -0.00379 0.00407 -0.00805 1.92146 A86 1.94610 -0.00099 -0.00095 -0.00050 0.01245 1.95856 A87 2.96385 -0.00143 -0.01610 -0.03627 -0.05564 2.90822 A88 3.29158 -0.00009 -0.06706 -0.11053 -0.17234 3.11924 D1 -0.06159 -0.00009 -0.00096 -0.00119 -0.00215 -0.06375 D2 -2.76363 -0.00009 -0.00217 -0.00215 -0.00433 -2.76796 D3 3.06485 -0.00003 -0.00037 -0.00109 -0.00146 3.06339 D4 0.36280 -0.00004 -0.00158 -0.00205 -0.00363 0.35917 D5 0.11915 0.00011 -0.00316 -0.00150 -0.00466 0.11449 D6 -3.00649 0.00005 -0.00379 -0.00162 -0.00540 -3.01190 D7 2.96068 -0.00001 -0.00523 -0.00276 -0.00799 2.95269 D8 0.62947 -0.00002 -0.00844 -0.00537 -0.01382 0.61565 D9 -0.19500 0.00005 -0.00469 -0.00267 -0.00735 -0.20235 D10 -2.52621 0.00004 -0.00791 -0.00527 -0.01318 -2.53939 D11 -1.11926 -0.00002 -0.00186 -0.00031 -0.00218 -1.12144 D12 3.04414 -0.00012 -0.00302 -0.00105 -0.00407 3.04007 D13 0.92009 -0.00011 -0.00306 -0.00083 -0.00389 0.91620 D14 1.01491 -0.00000 -0.00346 0.00031 -0.00317 1.01174 D15 -1.10488 -0.00011 -0.00462 -0.00043 -0.00505 -1.10993 D16 3.05425 -0.00010 -0.00465 -0.00021 -0.00488 3.04938 D17 3.09312 0.00006 -0.00267 -0.00073 -0.00341 3.08971 D18 0.97333 -0.00005 -0.00383 -0.00147 -0.00529 0.96804 D19 -1.15072 -0.00004 -0.00387 -0.00125 -0.00512 -1.15584 D20 1.10630 0.00013 -0.00460 0.00004 -0.00457 1.10173 D21 -1.03795 0.00011 -0.00514 0.00001 -0.00513 -1.04308 D22 -3.10021 -0.00006 -0.00287 -0.00034 -0.00322 -3.10343 D23 -1.08900 -0.00004 0.00380 -0.00058 0.00324 -1.08576 D24 1.03069 -0.00007 0.00388 0.00015 0.00405 1.03474 D25 3.10180 0.00005 0.00191 0.00085 0.00277 3.10457 D26 -2.98085 -0.00005 -0.00027 0.00059 0.00033 -2.98052 D27 1.22734 0.00008 -0.00159 0.00006 -0.00154 1.22580 D28 -0.86393 -0.00003 0.00164 -0.00064 0.00101 -0.86293 D29 1.29854 -0.00003 -0.00816 0.00426 -0.00388 1.29466 D30 -2.93590 0.00013 -0.00570 0.00381 -0.00191 -2.93781 D31 -0.85154 0.00016 -0.00752 0.00483 -0.00270 -0.85424 D32 -0.87104 -0.00008 -0.00745 0.00212 -0.00532 -0.87636 D33 1.17770 0.00008 -0.00499 0.00166 -0.00334 1.17436 D34 -3.02113 0.00011 -0.00682 0.00269 -0.00413 -3.02526 D35 -2.95682 -0.00014 -0.00708 0.00225 -0.00482 -2.96165 D36 -0.90808 0.00002 -0.00463 0.00179 -0.00285 -0.91093 D37 1.17628 0.00005 -0.00645 0.00281 -0.00364 1.17264 D38 -1.51536 -0.00001 0.00405 0.00016 0.00420 -1.51115 D39 0.65158 -0.00004 0.00360 0.00146 0.00506 0.65664 D40 2.72001 0.00009 0.00423 0.00177 0.00600 2.72601 D41 1.07472 0.00015 -0.00254 0.00029 -0.00226 1.07245 D42 -3.07821 -0.00058 -0.00257 0.00021 -0.00215 -3.08036 D43 -0.97031 -0.00023 -0.00007 -0.00092 -0.00094 -0.97125 D44 -0.99487 0.00017 -0.00423 -0.00002 -0.00426 -0.99913 D45 1.13539 -0.00056 -0.00426 -0.00010 -0.00415 1.13124 D46 -3.03990 -0.00021 -0.00176 -0.00123 -0.00293 -3.04283 D47 -3.07408 0.00004 -0.00005 -0.00066 -0.00079 -3.07487 D48 -0.94382 -0.00068 -0.00008 -0.00074 -0.00068 -0.94450 D49 1.16408 -0.00033 0.00241 -0.00187 0.00054 1.16462 D50 -1.08217 -0.00004 0.00538 -0.00053 0.00487 -1.07730 D51 2.97389 -0.00002 0.00409 -0.00039 0.00370 2.97759 D52 0.94994 0.00001 0.00368 -0.00048 0.00320 0.95314 D53 0.93837 -0.00017 0.00531 -0.00111 0.00422 0.94260 D54 -1.28875 -0.00015 0.00402 -0.00096 0.00306 -1.28569 D55 2.97048 -0.00012 0.00361 -0.00105 0.00256 2.97304 D56 3.12352 0.00004 0.00411 0.00224 0.00637 3.12989 D57 0.89639 0.00006 0.00282 0.00238 0.00521 0.90160 D58 -1.12756 0.00009 0.00241 0.00229 0.00471 -1.12285 D59 1.06215 -0.00024 0.00478 -0.00041 0.00438 1.06653 D60 -3.08703 -0.00021 0.00677 -0.00068 0.00608 -3.08094 D61 -0.96207 -0.00016 0.00449 -0.00024 0.00425 -0.95783 D62 -0.95371 0.00007 -0.00135 -0.00008 -0.00142 -0.95513 D63 1.18030 0.00010 0.00064 -0.00035 0.00028 1.18058 D64 -2.97793 0.00015 -0.00164 0.00009 -0.00155 -2.97948 D65 3.11645 -0.00011 -0.00064 -0.00253 -0.00315 3.11330 D66 -1.03273 -0.00007 0.00134 -0.00280 -0.00145 -1.03418 D67 1.09222 -0.00003 -0.00093 -0.00236 -0.00328 1.08894 D68 -2.59224 0.00023 -0.00473 0.00201 -0.00271 -2.59495 D69 -0.53526 -0.00007 0.00196 0.00041 0.00236 -0.53290 D70 1.65389 0.00016 0.00117 0.00309 0.00427 1.65816 D71 -1.11348 -0.00008 0.00046 0.00072 0.00118 -1.11230 D72 0.97423 -0.00001 0.00089 0.00056 0.00145 0.97568 D73 3.02297 0.00014 0.00269 0.00202 0.00474 3.02770 D74 3.03088 -0.00056 0.00572 0.00070 0.00643 3.03730 D75 -1.16459 -0.00049 0.00615 0.00054 0.00669 -1.15790 D76 0.88414 -0.00033 0.00795 0.00201 0.00998 0.89412 D77 0.93190 -0.00009 -0.00046 0.00113 0.00068 0.93259 D78 3.01962 -0.00002 -0.00003 0.00097 0.00095 3.02056 D79 -1.21483 0.00014 0.00177 0.00244 0.00424 -1.21060 D80 0.78908 -0.00024 -0.00565 -0.01182 -0.02035 0.76873 D81 3.06928 -0.00006 -0.03102 -0.02359 -0.05169 3.01759 D82 2.90724 -0.00001 -0.00829 -0.01146 -0.02256 2.88468 D83 -1.09575 0.00017 -0.03365 -0.02324 -0.05390 -1.14965 D84 -1.29828 -0.00038 -0.00577 -0.01090 -0.01946 -1.31775 D85 0.98192 -0.00020 -0.03113 -0.02267 -0.05081 0.93111 D86 -3.09214 0.00007 0.01146 -0.00176 0.00973 -3.08241 D87 1.08058 -0.00016 0.00911 -0.00129 0.00786 1.08843 D88 -0.97172 -0.00001 0.00997 -0.00181 0.00818 -0.96355 D89 1.06728 0.00013 0.01100 -0.00192 0.00911 1.07639 D90 -1.04319 -0.00011 0.00865 -0.00146 0.00724 -1.03595 D91 -3.09549 0.00005 0.00952 -0.00197 0.00756 -3.08793 D92 -0.95933 0.00002 0.01112 -0.00092 0.01022 -0.94911 D93 -3.06980 -0.00021 0.00878 -0.00046 0.00835 -3.06145 D94 1.16109 -0.00006 0.00964 -0.00098 0.00866 1.16975 D95 -1.03883 0.00005 0.00394 0.00018 0.00413 -1.03469 D96 1.07089 -0.00002 -0.00030 0.00045 0.00013 1.07101 D97 -3.12754 -0.00011 -0.00015 -0.00200 -0.00213 -3.12967 D98 3.08053 0.00002 -0.00972 0.00161 -0.00818 3.07235 D99 -1.08527 0.00003 -0.00994 0.00203 -0.00798 -1.09325 D100 0.93765 0.00007 -0.00697 0.00106 -0.00596 0.93168 D101 -1.08599 0.00000 -0.00877 0.00068 -0.00812 -1.09411 D102 1.03139 0.00001 -0.00898 0.00110 -0.00792 1.02347 D103 3.05431 0.00006 -0.00601 0.00012 -0.00590 3.04841 D104 0.99849 -0.00014 -0.00829 0.00057 -0.00774 0.99075 D105 3.11587 -0.00014 -0.00850 0.00099 -0.00754 3.10833 D106 -1.14440 -0.00009 -0.00553 0.00002 -0.00552 -1.14992 D107 0.65584 -0.00012 0.00038 0.00314 0.00355 0.65939 D108 -1.49839 0.00010 0.00166 0.00396 0.00559 -1.49280 D109 2.76845 0.00012 0.00053 0.00375 0.00429 2.77274 D110 1.13126 0.00010 -0.00301 0.00048 -0.00255 1.12872 D111 -2.94691 0.00010 -0.00372 -0.00103 -0.00476 -2.95167 D112 -0.90485 0.00009 -0.00299 0.00037 -0.00262 -0.90747 D113 -0.95325 0.00012 -0.00490 0.00088 -0.00403 -0.95728 D114 1.25176 0.00013 -0.00561 -0.00063 -0.00624 1.24552 D115 -2.98936 0.00011 -0.00487 0.00078 -0.00410 -2.99347 D116 -3.01192 0.00002 -0.00592 0.00026 -0.00569 -3.01760 D117 -0.80690 0.00003 -0.00663 -0.00126 -0.00790 -0.81480 D118 1.23516 0.00001 -0.00590 0.00015 -0.00576 1.22940 D119 -1.05545 0.00010 0.00228 -0.00010 0.00218 -1.05327 D120 1.04876 -0.00003 0.00057 0.00006 0.00062 1.04938 D121 -3.12741 0.00007 0.00068 0.00113 0.00178 -3.12563 D122 -0.78760 -0.00002 -0.00538 -0.00406 -0.00943 -0.79703 D123 -2.86539 0.00003 -0.00600 -0.00298 -0.00897 -2.87436 D124 1.31879 0.00004 -0.00796 -0.00411 -0.01206 1.30673 D125 -2.96685 0.00002 -0.00414 -0.00322 -0.00737 -2.97423 D126 1.23853 0.00007 -0.00477 -0.00214 -0.00691 1.23162 D127 -0.86046 0.00008 -0.00673 -0.00327 -0.01000 -0.87047 D128 1.25764 -0.00002 -0.00411 -0.00425 -0.00837 1.24927 D129 -0.82016 0.00002 -0.00473 -0.00317 -0.00790 -0.82806 D130 -2.91916 0.00004 -0.00669 -0.00430 -0.01100 -2.93015 D131 0.40945 0.00000 0.00507 0.00398 0.00904 0.41850 D132 3.11184 0.00004 0.00628 0.00511 0.01138 3.12322 D133 2.46260 -0.00009 0.00729 0.00400 0.01129 2.47388 D134 -1.11820 -0.00005 0.00850 0.00513 0.01363 -1.10458 D135 -1.70634 -0.00005 0.00787 0.00442 0.01228 -1.69406 D136 0.99605 -0.00002 0.00907 0.00555 0.01462 1.01067 D137 -2.63429 -0.00002 -0.00099 0.00021 -0.00078 -2.63508 D138 1.59853 0.00004 -0.00003 0.00120 0.00118 1.59971 D139 -0.52070 -0.00001 0.00001 0.00086 0.00087 -0.51982 D140 -0.93372 0.00004 0.00298 0.00323 0.00620 -0.92752 D141 -3.02180 -0.00001 0.00212 0.00314 0.00528 -3.01652 D142 1.15689 -0.00001 0.00442 0.00299 0.00742 1.16431 D143 -0.14890 -0.00041 -0.10302 -0.09872 -0.19914 -0.34804 D144 1.88175 0.00064 -0.12488 -0.12111 -0.23448 1.64726 D145 -2.18894 -0.00030 -0.12453 -0.14095 -0.27181 -2.46075 D146 1.99242 -0.00058 -0.14090 -0.10648 -0.24939 1.74303 D147 -2.26012 0.00047 -0.16276 -0.12887 -0.28474 -2.54485 D148 -0.04762 -0.00046 -0.16241 -0.14872 -0.32206 -0.36968 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.915835 0.001800 NO RMS Displacement 0.109443 0.001200 NO Predicted change in Energy=-3.302641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981307 0.123394 0.771651 2 6 0 -0.772190 -1.341823 -1.229128 3 6 0 -3.337718 0.874561 -0.411008 4 6 0 0.748150 -0.461332 0.511857 5 6 0 -0.380261 -0.717600 1.531981 6 6 0 -1.723908 -0.667890 0.814760 7 6 0 -1.961332 0.750874 0.247927 8 6 0 -0.831799 0.977190 -0.769900 9 6 0 0.516623 0.943654 -0.058484 10 6 0 1.684840 1.409492 -0.905355 11 6 0 0.601095 -1.533329 -0.583445 12 7 0 2.901078 1.104961 -0.178603 13 7 0 2.009879 -0.602777 1.194666 14 7 0 4.248020 -0.070468 1.273617 15 8 0 -1.770100 -1.590583 -0.271739 16 8 0 -0.915664 -0.047367 -1.762034 17 8 0 -0.916390 -2.234075 -2.254102 18 8 0 -0.206158 -1.960586 2.171582 19 8 0 -1.861020 1.729890 1.254873 20 8 0 1.566096 2.801108 -1.092619 21 8 0 1.640806 -1.427045 -1.522117 22 8 0 -4.352613 0.930679 0.578676 23 1 0 -3.511463 0.065519 -1.117544 24 1 0 -3.375631 1.823082 -0.947553 25 1 0 -0.361509 0.090956 2.267104 26 1 0 -2.523479 -0.959429 1.492802 27 1 0 -0.972042 1.921684 -1.292638 28 1 0 0.460249 1.640584 0.779675 29 1 0 1.689732 0.906980 -1.872821 30 1 0 0.607458 -2.518031 -0.111412 31 1 0 3.761604 1.348621 -0.637436 32 1 0 4.266003 -0.665089 2.084705 33 1 0 4.819480 0.752756 1.367527 34 1 0 0.734081 -1.995957 2.386793 35 1 0 -2.729230 1.784159 1.667484 36 1 0 1.967007 3.040135 -1.927730 37 1 0 1.450083 -2.032381 -2.240315 38 1 0 -4.614333 0.041724 0.818781 39 1 0 -1.713458 -2.012145 -2.742749 40 1 0 -1.576612 -2.138313 3.660743 41 6 0 -2.459433 -2.106576 4.295655 42 17 0 -2.921046 -0.406036 4.501191 43 17 0 -3.762972 -2.981023 3.477809 44 17 0 -2.056779 -2.818643 5.859248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.498747 0.000000 3 C 6.472481 3.487637 0.000000 4 C 2.323013 2.473404 4.396658 0.000000 5 C 3.547607 2.857794 3.880300 1.542607 0.000000 6 C 4.771482 2.353175 2.546771 2.499097 1.523898 7 C 5.009760 2.824027 1.530991 2.979998 2.510975 8 C 4.200611 2.364797 2.533567 2.491683 2.893935 9 C 2.727016 2.873126 3.871045 1.533909 2.468551 10 C 2.479360 3.702913 5.075098 2.527026 3.837939 11 C 3.201004 1.529540 4.619731 1.539640 2.470527 12 N 1.368537 4.536877 6.247373 2.750474 4.124926 13 N 1.284499 3.763094 5.775595 1.441594 2.416554 14 N 1.376268 5.751747 7.827800 3.603074 4.680440 15 O 5.157737 1.405098 2.924681 2.868939 2.438679 16 O 4.651355 1.407193 2.922596 2.847846 3.403881 17 O 5.468536 1.366557 4.350108 3.682913 4.113583 18 O 4.057427 3.502583 4.951211 2.431697 1.408692 19 O 5.124692 4.097711 2.384823 3.487304 2.873959 20 O 3.556471 4.759212 5.312586 3.726512 4.801889 21 O 3.076065 2.432212 5.596218 2.422084 3.730355 22 O 7.380741 4.609973 1.418674 5.287716 4.405133 23 H 6.762283 3.081668 1.088085 4.590950 4.175846 24 H 6.801123 4.107775 1.090418 4.934977 4.644932 25 H 3.662220 3.800678 4.079723 2.148780 1.092941 26 H 5.656433 3.259162 2.766043 3.451653 2.157173 27 H 4.808754 3.270238 2.733159 3.448772 3.910819 28 H 2.942391 3.801177 4.053279 2.138378 2.614087 29 H 3.045556 3.395956 5.235762 2.906122 4.303117 30 H 3.659520 2.129831 5.211895 2.153665 2.630187 31 H 2.023752 5.305081 7.118734 3.698339 5.111818 32 H 1.999064 6.068183 8.149581 3.858841 4.679320 33 H 2.032251 6.511272 8.349725 4.333810 5.406136 34 H 3.485736 3.971351 5.713764 2.422944 1.899120 35 H 6.014225 4.689577 2.348990 4.297659 3.434358 36 H 4.101566 5.214672 5.927079 4.438183 5.621374 37 H 4.007986 2.537295 5.892343 3.245821 4.394204 38 H 7.596225 4.568391 1.958505 5.394765 4.360343 39 H 6.241182 1.904301 4.050716 4.365432 4.661178 40 H 5.851222 5.019196 5.362654 4.258200 2.825121 41 C 6.855145 5.827080 5.640145 5.226140 3.726942 42 Cl 7.001967 6.191110 5.093451 5.420410 3.920315 43 Cl 7.902278 5.812659 5.492655 5.957846 4.511326 44 Cl 7.740900 7.353655 7.388956 6.482216 5.094147 6 7 8 9 10 6 C 0.000000 7 C 1.546144 0.000000 8 C 2.452202 1.537216 0.000000 9 C 2.894756 2.504259 1.524953 0.000000 10 C 4.346709 3.880516 2.557090 1.516221 0.000000 11 C 2.847736 3.531967 2.896663 2.533409 3.152511 12 N 5.051759 4.893908 3.781578 2.392922 1.449187 13 N 3.753629 4.301069 3.798809 2.488302 2.926596 14 N 6.019252 6.346865 5.574775 4.089775 3.675336 15 O 1.426175 2.406043 2.778854 3.420078 4.619365 16 O 2.770952 2.402197 1.428663 2.436319 3.101445 17 O 3.538776 4.032613 3.538676 4.119736 4.675585 18 O 2.411554 3.759401 4.204078 3.732320 4.939721 19 O 2.441690 1.408004 2.392814 2.827766 4.164417 20 O 5.147443 4.294563 3.029972 2.370858 1.409171 21 O 4.166367 4.566375 3.529866 3.004367 2.903149 22 O 3.085652 2.420734 3.770537 4.910764 6.235580 23 H 2.732589 2.176495 2.851771 4.256549 5.371486 24 H 3.469709 2.139871 2.686666 4.088213 5.077520 25 H 2.131028 2.659323 3.198434 2.628035 3.998822 26 H 1.088140 2.188803 3.425214 3.907740 5.391928 27 H 3.422328 2.173208 1.088574 2.166981 2.733378 28 H 3.178180 2.634083 2.123833 1.091513 2.095795 29 H 4.621282 4.225187 2.753087 2.160868 1.090199 30 H 3.117063 4.172954 3.836879 3.463281 4.149281 31 H 6.022129 5.821783 4.610300 3.321007 2.094859 32 H 6.123055 6.645179 6.069056 4.608596 4.461698 33 H 6.718610 6.872621 6.046150 4.537018 3.927246 34 H 3.205738 4.402848 4.610455 3.829879 4.831073 35 H 2.783947 1.916374 3.192536 3.771071 5.122880 36 H 5.907077 5.040441 3.664646 3.161159 1.945216 37 H 4.611890 5.057232 4.052977 3.806378 3.699151 38 H 2.976260 2.804850 4.207917 5.282971 6.672557 39 H 3.803025 4.079197 3.688573 4.573323 5.160624 40 H 3.206783 4.488064 5.467331 5.264295 6.638768 41 C 3.837635 4.979681 6.149687 6.092564 7.522515 42 Cl 3.884776 4.511070 5.836323 5.867697 7.330830 43 Cl 4.074333 5.254055 6.504018 6.798778 8.256356 44 Cl 5.493942 6.651127 7.736571 7.469727 8.811169 11 12 13 14 15 11 C 0.000000 12 N 3.523406 0.000000 13 N 2.451995 2.365686 0.000000 14 N 4.346114 2.303222 2.301926 0.000000 15 O 2.392280 5.393935 4.173049 6.396612 0.000000 16 O 2.428521 4.289829 4.196351 5.989937 2.309233 17 O 2.363240 5.479956 4.808138 6.617940 2.252258 18 O 2.902479 4.957405 2.776478 4.921239 2.924488 19 O 4.482189 5.012282 4.519825 6.368831 3.655729 20 O 4.469656 2.344039 4.124930 4.586692 5.575930 21 O 1.404778 3.131193 2.862961 4.056353 3.636546 22 O 5.653413 7.295196 6.573601 8.686549 3.708011 23 H 4.444627 6.563744 6.023135 8.120697 2.547628 24 H 5.216552 6.364280 6.283121 8.163283 3.832436 25 H 3.419143 4.201686 2.693486 4.718139 3.355209 26 H 3.795145 6.039960 4.557128 6.833117 2.019787 27 H 3.861972 4.112077 4.631570 6.148446 3.743682 28 H 3.457117 2.676347 2.757940 4.185557 4.064526 29 H 2.966939 2.092112 3.433852 4.171369 4.557601 30 H 1.092014 4.288505 2.709396 4.600279 2.557077 31 H 4.277542 1.005188 3.198921 2.429514 6.274743 32 H 4.615671 3.180984 2.426138 1.005863 6.545525 33 H 5.179503 2.488942 3.124294 1.006520 7.183383 34 H 3.008991 4.570867 2.233781 4.158658 3.674648 35 H 5.211859 5.964036 5.327304 7.230269 4.008666 36 H 4.958769 2.770710 4.798125 5.012733 6.176716 37 H 1.927446 4.024792 3.762477 4.901558 3.800007 38 H 5.625630 7.655498 6.666097 8.874726 3.455911 39 H 3.201408 6.130672 5.599357 7.445840 2.507352 40 H 4.808487 6.731204 4.615444 6.625760 3.975155 41 C 5.788010 7.685573 5.643783 7.633372 4.647851 42 Cl 6.287272 7.621070 5.940188 7.869266 5.050613 43 Cl 6.134712 8.629842 6.647902 8.803737 4.468106 44 Cl 7.086934 8.742463 6.573134 8.266255 6.259338 16 17 18 19 20 16 O 0.000000 17 O 2.241389 0.000000 18 O 4.431381 4.490647 0.000000 19 O 3.626854 5.377569 4.147111 0.000000 20 O 3.836803 5.732787 6.039008 4.289913 0.000000 21 O 2.914895 2.779632 4.164056 5.471810 4.250568 22 O 4.271781 5.463326 5.299986 2.702595 6.428285 23 H 2.676991 3.648876 5.084141 3.335035 5.767640 24 H 3.195840 4.920920 5.838724 2.674586 5.039667 25 H 4.069420 5.114193 2.059631 2.441157 4.727402 26 H 3.743111 4.271621 2.614007 2.779910 6.127859 27 H 2.025012 4.265893 5.259222 2.704973 2.693611 28 H 3.347029 5.109982 3.917898 2.371093 2.464792 29 H 2.776894 4.099204 5.307969 4.802863 2.052248 30 H 3.338957 2.644592 2.486922 5.099505 5.493177 31 H 5.009026 6.110070 5.880865 5.944754 2.671548 32 H 6.482951 6.938600 4.656832 6.630608 5.422123 33 H 6.582266 7.411988 5.767649 6.752523 4.564272 34 H 4.871491 4.931396 0.965203 4.679501 5.984178 35 H 4.290117 5.900122 4.543470 0.962799 5.205976 36 H 4.227282 6.019783 6.821599 5.147766 0.956699 37 H 3.125027 2.375093 4.713080 6.110190 4.969233 38 H 4.510952 5.319460 5.027059 3.258959 7.033161 39 H 2.336371 0.960909 5.140551 5.477735 6.053578 40 H 5.849395 5.952349 2.031583 4.564219 7.541150 41 C 6.581729 6.730272 3.100039 4.931827 8.326088 42 Cl 6.586212 7.279723 3.900553 4.027954 7.855631 43 Cl 6.646010 6.443273 3.924085 5.545409 9.095098 44 Cl 8.189387 8.213931 4.214254 6.475164 9.645480 21 22 23 24 25 21 O 0.000000 22 O 6.774457 0.000000 23 H 5.379341 2.081633 0.000000 24 H 6.004839 2.019963 1.770981 0.000000 25 H 4.546624 4.414163 4.623711 4.734893 0.000000 26 H 5.162332 2.784577 2.973304 3.797876 2.525265 27 H 4.253660 3.989006 3.150343 2.430236 4.049208 28 H 4.012769 4.869087 4.674909 4.210772 2.299799 29 H 2.360733 6.520762 5.322681 5.230036 4.691745 30 H 2.061103 6.080471 4.965133 5.950579 3.661018 31 H 3.603438 8.215481 7.400970 7.159708 5.197897 32 H 4.525638 8.893545 8.442581 8.589538 4.692413 33 H 4.817214 9.207673 8.720808 8.582834 5.299988 34 H 4.052825 6.140761 5.878325 6.526305 2.360053 35 H 6.291471 2.132910 3.364817 2.694025 2.971966 36 H 4.497402 7.118250 6.286364 5.566485 5.631721 37 H 0.958444 7.099135 5.502612 6.310574 5.301627 38 H 6.838410 0.957282 2.228507 2.797776 4.492947 39 H 3.617095 5.163062 3.192303 4.549122 5.599056 40 H 6.141638 5.159848 5.606474 6.337627 2.896264 41 C 7.149839 5.159940 5.926845 6.616106 3.653142 42 Cl 7.624513 4.384326 5.669316 5.904610 3.433566 43 Cl 7.524289 4.904494 5.519234 6.543186 4.740550 44 Cl 8.372170 6.871151 7.688312 8.343712 4.923739 26 27 28 29 30 26 H 0.000000 27 H 4.297260 0.000000 28 H 4.021349 2.534751 0.000000 29 H 5.706316 2.907109 3.014223 0.000000 30 H 3.847793 4.858105 4.255559 4.000573 0.000000 31 H 7.026185 4.813014 3.604496 2.452321 5.017603 32 H 6.821587 6.747960 4.637132 4.977006 4.652019 33 H 7.540976 6.479553 4.487394 4.507657 5.534116 34 H 3.533455 5.638881 3.985253 5.242578 2.555313 35 H 2.756832 3.445134 3.313849 5.729785 5.727722 36 H 6.918165 3.208159 3.399868 2.151801 6.003382 37 H 5.556669 4.732801 4.857034 2.971923 2.340534 38 H 2.414184 4.610707 5.320645 6.909025 5.889372 39 H 4.438945 4.257643 5.520408 4.567250 3.544926 40 H 2.643160 6.433123 5.170050 7.110777 4.375329 41 C 3.029197 7.047569 5.909980 8.021670 5.384919 42 Cl 3.084592 6.541052 5.428765 7.975671 6.179561 43 Cl 3.092481 7.388030 6.817241 8.571919 5.674287 44 Cl 4.768683 8.648517 7.212641 9.364909 6.545022 31 32 33 34 35 31 H 0.000000 32 H 3.423375 0.000000 33 H 2.343936 1.682548 0.000000 34 H 5.431211 3.786415 5.028401 0.000000 35 H 6.901687 7.423354 7.624749 5.176988 0.000000 36 H 2.783282 5.925682 4.922136 6.745179 6.046295 37 H 4.398127 5.338978 5.668011 4.682319 6.877756 38 H 8.601445 8.997917 9.476472 5.934335 2.703699 39 H 6.760429 7.802104 8.198679 5.683564 5.907104 40 H 7.689577 6.228197 7.384248 2.642445 4.548340 41 C 8.658814 7.224795 8.350586 3.722166 4.702966 42 Cl 8.610582 7.586843 8.430800 4.512038 3.586592 43 Cl 9.607305 8.471643 9.594419 4.731190 5.201236 44 Cl 9.665742 7.672192 8.956193 4.530304 6.261698 36 37 38 39 40 36 H 0.000000 37 H 5.108360 0.000000 38 H 7.736138 7.101909 0.000000 39 H 6.303619 3.203255 5.031694 0.000000 40 H 8.402654 6.632841 4.696494 6.406196 0.000000 41 C 9.209371 7.616345 4.620329 7.078455 1.087885 42 Cl 8.780671 8.197540 4.077727 7.517481 2.348327 43 Cl 9.914981 7.795691 4.114881 6.620768 2.350276 44 Cl 10.542920 8.861106 6.334753 8.646540 2.350922 41 42 43 44 41 C 0.000000 42 Cl 1.774026 0.000000 43 Cl 1.769956 2.895981 0.000000 44 Cl 1.764651 2.900336 2.934062 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.824261 -2.539414 -0.347341 2 6 0 -1.382885 1.204548 1.688318 3 6 0 0.040725 3.250380 -0.751254 4 6 0 -1.411105 -0.784713 0.218701 5 6 0 0.098025 -0.557214 -0.005816 6 6 0 0.417690 0.918421 0.200537 7 6 0 -0.315135 1.765683 -0.865144 8 6 0 -1.813150 1.528944 -0.614269 9 6 0 -2.145387 0.056753 -0.832795 10 6 0 -3.629154 -0.253146 -0.869214 11 6 0 -1.723009 -0.285962 1.641534 12 7 0 -3.775654 -1.694802 -0.851698 13 7 0 -1.672459 -2.198040 0.107362 14 7 0 -3.197849 -3.863960 -0.336213 15 8 0 -0.001962 1.368474 1.487130 16 8 0 -2.108290 1.929678 0.724904 17 8 0 -1.708425 1.702452 2.918600 18 8 0 0.861656 -1.356073 0.867743 19 8 0 -0.004366 1.332835 -2.168425 20 8 0 -4.160438 0.274880 -2.062818 21 8 0 -3.068395 -0.526799 1.966088 22 8 0 1.351088 3.480387 -1.243881 23 1 0 -0.071105 3.606015 0.270972 24 1 0 -0.635398 3.814094 -1.394756 25 1 0 0.327008 -0.808708 -1.044487 26 1 0 1.493032 1.079811 0.160025 27 1 0 -2.414222 2.163484 -1.263163 28 1 0 -1.759060 -0.222184 -1.814806 29 1 0 -4.140307 0.186638 -0.012566 30 1 0 -1.060127 -0.796124 2.343543 31 1 0 -4.718891 -2.042205 -0.855999 32 1 0 -2.437058 -4.488405 -0.128784 33 1 0 -3.769673 -4.170752 -1.105615 34 1 0 0.436885 -2.222403 0.842108 35 1 0 0.809733 1.783011 -2.416550 36 1 0 -5.078894 0.503168 -1.922831 37 1 0 -3.247188 -0.103329 2.807112 38 1 0 1.986143 3.336357 -0.542206 39 1 0 -1.628712 2.659675 2.891869 40 1 0 2.824698 -1.193674 0.370324 41 6 0 3.811690 -0.866436 0.050550 42 17 0 3.665356 -0.226550 -1.597570 43 17 0 4.350438 0.419352 1.141075 44 17 0 4.900304 -2.255189 0.067206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2480022 0.1151386 0.1012637 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3373.4630000092 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3373.4181598013 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68961 LenP2D= 141300. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.66D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999689 0.020376 0.007331 0.012371 Ang= 2.86 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26730675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2983. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2983 2898. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2983. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2974 2950. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95240684 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68961 LenP2D= 141300. 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 -0.000900902 -0.000464751 0.000179305 2 6 -0.000313580 0.000379127 -0.001030390 3 6 -0.000012885 -0.000065438 0.000332491 4 6 0.001001205 -0.000908423 0.000698499 5 6 0.000282508 0.002407052 -0.002330052 6 6 0.000705213 0.000721773 -0.000948913 7 6 -0.000933449 -0.000415053 -0.000729986 8 6 0.000084983 0.000114387 0.000029018 9 6 -0.000767313 0.000335833 0.000531672 10 6 0.000301053 -0.000343173 0.000104552 11 6 0.000268964 -0.000165657 -0.000042278 12 7 0.000167539 0.000563654 -0.000520313 13 7 -0.000044633 0.000393761 -0.000064398 14 7 0.000339842 0.000114428 -0.000028500 15 8 -0.000115268 -0.000102568 0.001023760 16 8 0.000153554 -0.000056261 0.000277062 17 8 0.000174021 0.000139905 0.000370389 18 8 0.001140753 -0.000077784 0.000804169 19 8 -0.000013487 0.000066317 0.000259165 20 8 0.000043752 -0.000276396 0.000053999 21 8 -0.000120620 0.000004912 -0.000126269 22 8 0.000299619 -0.000010446 -0.000228669 23 1 -0.000009397 -0.000233177 -0.000050290 24 1 -0.000142480 -0.000014260 0.000046197 25 1 0.000329060 -0.000622842 0.000148981 26 1 -0.000812558 -0.000292410 0.000616008 27 1 0.000009474 -0.000064045 -0.000153984 28 1 0.000081887 -0.000139534 0.000146745 29 1 0.000045159 0.000314588 -0.000096365 30 1 -0.000211196 0.000014166 -0.000084221 31 1 0.000034955 0.000122814 -0.000091809 32 1 -0.000042455 -0.000057540 -0.000078554 33 1 -0.000121391 -0.000145080 0.000105359 34 1 -0.000430707 -0.001191191 0.000352041 35 1 -0.000005446 -0.000083966 -0.000046260 36 1 -0.000188436 -0.000002049 0.000252369 37 1 -0.000022224 -0.000070904 -0.000021212 38 1 0.000066996 0.000119795 -0.000047779 39 1 0.000062990 -0.000006539 0.000040113 40 1 -0.001123044 -0.000625941 0.000423612 41 6 -0.000918165 0.003244020 0.000194662 42 17 0.000969566 0.001104704 -0.000608883 43 17 0.001461170 -0.001693889 0.001064830 44 17 -0.000774628 -0.002031918 -0.000725874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244020 RMS 0.000654490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832968 RMS 0.000493352 Search for a local minimum. Step number 12 out of a maximum of 264 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 11 12 DE= -2.88D-04 DEPred=-3.30D-04 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 2.3343D+00 2.0814D+00 Trust test= 8.72D-01 RLast= 6.94D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00065 0.00371 0.00420 0.00587 0.01014 Eigenvalues --- 0.01231 0.01351 0.01445 0.01514 0.01558 Eigenvalues --- 0.01565 0.01596 0.01635 0.01653 0.01756 Eigenvalues --- 0.01989 0.02132 0.02137 0.02390 0.02447 Eigenvalues --- 0.03036 0.03203 0.03710 0.04138 0.04414 Eigenvalues --- 0.04428 0.04513 0.04660 0.04848 0.04892 Eigenvalues --- 0.05015 0.05051 0.05352 0.05450 0.05475 Eigenvalues --- 0.05604 0.05793 0.05910 0.05953 0.06130 Eigenvalues --- 0.06239 0.06278 0.06495 0.06763 0.07064 Eigenvalues --- 0.07381 0.07543 0.07702 0.08208 0.08889 Eigenvalues --- 0.09019 0.10003 0.10332 0.10470 0.11123 Eigenvalues --- 0.11339 0.11433 0.11693 0.12146 0.12769 Eigenvalues --- 0.13155 0.13915 0.14019 0.15329 0.15370 Eigenvalues --- 0.15994 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16016 0.16043 0.17187 0.18349 0.18704 Eigenvalues --- 0.22122 0.22252 0.23870 0.24032 0.25019 Eigenvalues --- 0.25148 0.25826 0.26520 0.26868 0.27134 Eigenvalues --- 0.27375 0.29076 0.29423 0.29660 0.29772 Eigenvalues --- 0.30485 0.31309 0.33594 0.34567 0.34611 Eigenvalues --- 0.34639 0.34760 0.34850 0.34965 0.35053 Eigenvalues --- 0.35798 0.36515 0.38489 0.39012 0.39409 Eigenvalues --- 0.40491 0.41863 0.42936 0.44096 0.44162 Eigenvalues --- 0.44719 0.46545 0.46651 0.46738 0.46901 Eigenvalues --- 0.48096 0.49476 0.51214 0.54587 0.54958 Eigenvalues --- 0.55384 0.55812 0.55947 0.56209 0.57622 Eigenvalues --- 0.68948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.32119627D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24906 -1.32798 1.07892 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05369673 RMS(Int)= 0.00215064 Iteration 2 RMS(Cart)= 0.00416288 RMS(Int)= 0.00067828 Iteration 3 RMS(Cart)= 0.00002475 RMS(Int)= 0.00067823 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00067823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58616 0.00061 0.00027 0.00002 0.00028 2.58644 R2 2.42735 -0.00023 0.00000 -0.00017 -0.00018 2.42717 R3 2.60077 0.00017 -0.00020 0.00039 0.00020 2.60097 R4 2.89041 -0.00003 -0.00108 0.00106 -0.00004 2.89038 R5 2.65525 0.00050 0.00016 0.00043 0.00059 2.65583 R6 2.65921 -0.00013 -0.00047 0.00007 -0.00042 2.65879 R7 2.58242 -0.00042 -0.00014 -0.00025 -0.00039 2.58203 R8 2.89315 -0.00024 -0.00025 0.00004 -0.00019 2.89296 R9 2.68091 -0.00045 -0.00037 0.00011 -0.00026 2.68065 R10 2.05618 0.00021 0.00013 -0.00001 0.00012 2.05630 R11 2.06059 -0.00003 -0.00005 0.00002 -0.00003 2.06056 R12 2.91511 -0.00049 -0.00176 -0.00011 -0.00187 2.91324 R13 2.89867 0.00025 0.00001 0.00060 0.00065 2.89932 R14 2.90950 0.00010 0.00059 -0.00070 -0.00011 2.90939 R15 2.72422 -0.00052 -0.00053 -0.00044 -0.00097 2.72325 R16 2.87975 0.00041 0.00094 -0.00031 0.00064 2.88039 R17 2.66204 0.00187 -0.00023 0.00203 0.00178 2.66383 R18 2.06536 -0.00036 0.00017 -0.00049 -0.00032 2.06504 R19 2.92179 -0.00058 0.00020 -0.00116 -0.00099 2.92080 R20 2.69508 -0.00039 -0.00040 -0.00032 -0.00071 2.69437 R21 2.05629 0.00106 0.00024 0.00126 0.00149 2.05778 R22 2.90492 -0.00030 -0.00010 0.00008 -0.00002 2.90489 R23 2.66074 0.00014 0.00030 -0.00026 0.00004 2.66078 R24 2.88174 0.00045 0.00042 0.00069 0.00114 2.88289 R25 2.69978 -0.00010 0.00008 -0.00007 0.00000 2.69978 R26 2.05711 0.00002 0.00002 0.00006 0.00007 2.05718 R27 2.86524 -0.00008 -0.00019 0.00002 -0.00016 2.86508 R28 2.06266 0.00002 -0.00004 -0.00009 -0.00012 2.06254 R29 2.73857 -0.00029 0.00007 -0.00032 -0.00025 2.73832 R30 2.66295 -0.00030 -0.00028 0.00024 -0.00005 2.66290 R31 2.06018 -0.00006 0.00001 -0.00004 -0.00003 2.06015 R32 2.65465 -0.00001 -0.00026 0.00018 -0.00009 2.65456 R33 2.06361 -0.00005 0.00030 -0.00021 0.00009 2.06370 R34 1.89953 0.00010 0.00020 -0.00022 -0.00001 1.89952 R35 1.90081 -0.00003 0.00001 -0.00002 -0.00000 1.90080 R36 1.90205 -0.00018 -0.00018 0.00015 -0.00004 1.90201 R37 1.81585 -0.00007 -0.00007 0.00007 -0.00001 1.81585 R38 1.82397 -0.00030 0.00067 -0.00054 0.00013 1.82410 R39 3.83914 0.00052 0.01379 0.00743 0.02116 3.86029 R40 1.81943 -0.00002 -0.00005 0.00012 0.00007 1.81950 R41 1.80790 -0.00030 -0.00022 0.00003 -0.00019 1.80771 R42 1.81120 0.00007 0.00003 0.00003 0.00006 1.81126 R43 1.80900 -0.00014 -0.00023 0.00030 0.00007 1.80907 R44 2.05580 -0.00064 -0.00209 0.00044 -0.00151 2.05429 R45 3.35242 0.00074 -0.00002 0.00174 0.00172 3.35414 R46 3.34473 -0.00073 -0.00154 -0.00163 -0.00317 3.34156 R47 3.33471 -0.00000 -0.00035 -0.00066 -0.00101 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0.00477 0.00037 0.00515 1.25067 D115 -2.99347 0.00016 0.00375 0.00037 0.00412 -2.98935 D116 -3.01760 0.00023 0.00208 0.00176 0.00385 -3.01375 D117 -0.81480 0.00015 0.00468 0.00073 0.00542 -0.80938 D118 1.22940 0.00011 0.00366 0.00073 0.00439 1.23379 D119 -1.05327 -0.00003 0.00050 -0.00172 -0.00123 -1.05450 D120 1.04938 -0.00005 0.00084 -0.00211 -0.00127 1.04811 D121 -3.12563 0.00010 0.00087 -0.00207 -0.00119 -3.12682 D122 -0.79703 0.00005 0.00533 -0.00040 0.00492 -0.79211 D123 -2.87436 0.00007 0.00634 -0.00134 0.00499 -2.86937 D124 1.30673 0.00015 0.00681 -0.00066 0.00614 1.31287 D125 -2.97423 0.00010 0.00368 -0.00071 0.00296 -2.97127 D126 1.23162 0.00013 0.00469 -0.00165 0.00303 1.23465 D127 -0.87047 0.00021 0.00515 -0.00097 0.00418 -0.86629 D128 1.24927 -0.00004 0.00430 -0.00110 0.00321 1.25248 D129 -0.82806 -0.00001 0.00532 -0.00204 0.00328 -0.82479 D130 -2.93015 0.00007 0.00578 -0.00136 0.00442 -2.92573 D131 0.41850 0.00007 -0.00193 -0.00099 -0.00292 0.41558 D132 3.12322 0.00012 -0.00083 -0.00065 -0.00148 3.12175 D133 2.47388 -0.00026 -0.00375 -0.00025 -0.00400 2.46988 D134 -1.10458 -0.00022 -0.00265 0.00009 -0.00256 -1.10713 D135 -1.69406 -0.00017 -0.00397 -0.00075 -0.00472 -1.69878 D136 1.01067 -0.00013 -0.00287 -0.00040 -0.00328 1.00739 D137 -2.63508 0.00003 -0.00046 0.00204 0.00159 -2.63348 D138 1.59971 0.00004 -0.00012 0.00105 0.00092 1.60063 D139 -0.51982 0.00002 -0.00010 0.00146 0.00136 -0.51846 D140 -0.92752 0.00004 -0.00099 0.00027 -0.00072 -0.92824 D141 -3.01652 0.00002 -0.00114 0.00060 -0.00055 -3.01707 D142 1.16431 -0.00012 -0.00203 0.00062 -0.00141 1.16290 D143 -0.34804 -0.00023 -0.00740 -0.00348 -0.01238 -0.36042 D144 1.64726 0.00130 -0.00631 0.00811 -0.00177 1.64550 D145 -2.46075 -0.00150 0.00721 0.01031 0.02012 -2.44063 D146 1.74303 0.00005 -0.00081 -0.03349 -0.03435 1.70867 D147 -2.54485 0.00159 0.00028 -0.02191 -0.02374 -2.56859 D148 -0.36968 -0.00122 0.01380 -0.01970 -0.00185 -0.37153 Item Value Threshold Converged? Maximum Force 0.002833 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.412862 0.001800 NO RMS Displacement 0.056283 0.001200 NO Predicted change in Energy=-1.360066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970756 0.107669 0.785989 2 6 0 -0.764835 -1.334257 -1.263394 3 6 0 -3.346023 0.851674 -0.431148 4 6 0 0.741788 -0.479520 0.502245 5 6 0 -0.392668 -0.751229 1.510103 6 6 0 -1.731946 -0.696010 0.784446 7 6 0 -1.974089 0.728967 0.236958 8 6 0 -0.835969 0.976634 -0.766206 9 6 0 0.506970 0.934976 -0.043639 10 6 0 1.679258 1.424356 -0.871233 11 6 0 0.605200 -1.532263 -0.612830 12 7 0 2.892423 1.108343 -0.144506 13 7 0 1.999431 -0.629376 1.189700 14 7 0 4.235758 -0.092885 1.289919 15 8 0 -1.766873 -1.602831 -0.315261 16 8 0 -0.908785 -0.031769 -1.775613 17 8 0 -0.899818 -2.210207 -2.303300 18 8 0 -0.224567 -1.999984 2.142106 19 8 0 -1.889561 1.693563 1.259181 20 8 0 1.554807 2.819434 -1.026032 21 8 0 1.650031 -1.404963 -1.543096 22 8 0 -4.368505 0.879988 0.551694 23 1 0 -3.506568 0.052067 -1.151509 24 1 0 -3.389929 1.808313 -0.952580 25 1 0 -0.380288 0.047943 2.255299 26 1 0 -2.535292 -1.002303 1.452719 27 1 0 -0.974415 1.929017 -1.275004 28 1 0 0.440720 1.614620 0.807804 29 1 0 1.692888 0.945674 -1.850609 30 1 0 0.611707 -2.525490 -0.158894 31 1 0 3.754610 1.364875 -0.593077 32 1 0 4.251405 -0.705381 2.087642 33 1 0 4.803947 0.729859 1.405240 34 1 0 0.719570 -2.054864 2.335351 35 1 0 -2.762455 1.735934 1.663304 36 1 0 1.958606 3.080949 -1.852855 37 1 0 1.466246 -1.998374 -2.273003 38 1 0 -4.621738 -0.015685 0.775532 39 1 0 -1.694573 -1.983313 -2.793425 40 1 0 -1.588450 -2.179368 3.652268 41 6 0 -2.414900 -2.021641 4.340639 42 17 0 -2.702569 -0.274768 4.467428 43 17 0 -3.838161 -2.833363 3.675626 44 17 0 -1.976695 -2.701504 5.908401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.498195 0.000000 3 C 6.475852 3.483311 0.000000 4 C 2.322412 2.473453 4.399261 0.000000 5 C 3.546078 2.858446 3.880729 1.541620 0.000000 6 C 4.770881 2.352938 2.545238 2.499173 1.524235 7 C 5.013875 2.823163 1.530890 2.984427 2.512523 8 C 4.201852 2.364841 2.535399 2.493726 2.891991 9 C 2.728179 2.873101 3.873326 1.534252 2.463078 10 C 2.479519 3.706390 5.076917 2.527852 3.833642 11 C 3.200301 1.529521 4.618260 1.539584 2.472367 12 N 1.368688 4.538032 6.250300 2.750423 4.121598 13 N 1.284402 3.762406 5.778801 1.441082 2.416536 14 N 1.376372 5.750334 7.831837 3.602464 4.680196 15 O 5.155938 1.405407 2.920914 2.867669 2.438364 16 O 4.651030 1.406970 2.920305 2.848422 3.402929 17 O 5.467870 1.366351 4.343269 3.682559 4.114349 18 O 4.060954 3.511767 4.949452 2.436144 1.409636 19 O 5.134360 4.098303 2.384800 3.495603 2.877614 20 O 3.555559 4.763426 5.314518 3.725551 4.793149 21 O 3.075225 2.432038 5.593692 2.421730 3.731222 22 O 7.383503 4.602593 1.418538 5.288270 4.403032 23 H 6.761117 3.074331 1.088148 4.589773 4.174426 24 H 6.809781 4.106516 1.090403 4.941840 4.647541 25 H 3.659499 3.799942 4.081490 2.147200 1.092771 26 H 5.656246 3.259138 2.764683 3.451949 2.158047 27 H 4.809301 3.270018 2.738117 3.450365 3.908833 28 H 2.944904 3.799881 4.056663 2.137622 2.604804 29 H 3.047433 3.403426 5.235869 2.910617 4.303883 30 H 3.659432 2.129278 5.209893 2.154071 2.634829 31 H 2.024060 5.306601 7.120996 3.698462 5.108931 32 H 1.998853 6.065277 8.154117 3.857708 4.680071 33 H 2.032531 6.511030 8.355188 4.333490 5.404575 34 H 3.484954 3.959002 5.712313 2.417122 1.901991 35 H 6.024171 4.688509 2.347168 4.305347 3.438799 36 H 4.102236 5.220980 5.927057 4.438928 5.614585 37 H 4.007043 2.537338 5.888390 3.245575 4.395773 38 H 7.593503 4.557582 1.958530 5.390476 4.354957 39 H 6.240970 1.904385 4.042869 4.365626 4.661903 40 H 5.850851 5.055323 5.380573 4.271081 2.838722 41 C 6.795204 5.882210 5.647378 5.203468 3.703417 42 Cl 6.773910 6.141632 5.067440 5.256252 3.782648 43 Cl 7.959963 6.007210 5.539610 6.048706 4.571234 44 Cl 7.655575 7.400853 7.395270 6.446230 5.065347 6 7 8 9 10 6 C 0.000000 7 C 1.545618 0.000000 8 C 2.450517 1.537204 0.000000 9 C 2.891122 2.505360 1.525557 0.000000 10 C 4.344369 3.880542 2.556923 1.516135 0.000000 11 C 2.848500 3.533842 2.897422 2.533949 3.156259 12 N 5.050092 4.896160 3.782164 2.393871 1.449057 13 N 3.753911 4.306005 3.800570 2.489129 2.927076 14 N 6.019365 6.351880 5.576194 4.091300 3.675363 15 O 1.425799 2.405238 2.779132 3.418276 4.620475 16 O 2.769966 2.400841 1.428664 2.436943 3.104218 17 O 3.538278 4.030598 3.538742 4.120353 4.681079 18 O 2.411593 3.759999 4.206227 3.731839 4.942760 19 O 2.441367 1.408023 2.392955 2.831281 4.165046 20 O 5.141880 4.291656 3.029725 2.369439 1.409146 21 O 4.166274 4.566892 3.529272 3.005042 2.908144 22 O 3.080484 2.419729 3.771605 4.911995 6.236705 23 H 2.730719 2.175897 2.852258 4.256218 5.371640 24 H 3.469553 2.141166 2.692422 4.095694 5.084358 25 H 2.131632 2.660394 3.193682 2.619001 3.988916 26 H 1.088930 2.188680 3.424546 3.904804 5.389978 27 H 3.421397 2.173822 1.088613 2.167690 2.731244 28 H 3.171756 2.634682 2.124728 1.091448 2.095076 29 H 4.622568 4.225118 2.751728 2.161402 1.090184 30 H 3.119231 4.175468 3.837899 3.463969 4.153117 31 H 6.020558 5.823344 4.610219 3.321725 2.094754 32 H 6.123634 6.651253 6.070832 4.610198 4.461688 33 H 6.718362 6.877983 6.048531 4.539310 3.927892 34 H 3.203392 4.405538 4.607530 3.826739 4.827852 35 H 2.783647 1.915715 3.192241 3.774166 5.123454 36 H 5.902622 5.036391 3.663141 3.160017 1.945743 37 H 4.612221 5.057094 4.052321 3.807206 3.704782 38 H 2.968807 2.802608 4.206388 5.280004 6.669941 39 H 3.802593 4.076496 3.688916 4.574334 5.166214 40 H 3.231925 4.502385 5.481741 5.267794 6.642801 41 C 3.856194 4.959874 6.128828 6.041589 7.469983 42 Cl 3.831958 4.408518 5.695711 5.666951 7.112575 43 Cl 4.166933 5.290500 6.577164 6.849341 8.321298 44 Cl 5.507887 6.628228 7.705864 7.404010 8.737972 11 12 13 14 15 11 C 0.000000 12 N 3.524701 0.000000 13 N 2.451163 2.365842 0.000000 14 N 4.344332 2.303275 2.301961 0.000000 15 O 2.391706 5.393391 4.171040 6.394383 0.000000 16 O 2.428106 4.290635 4.196181 5.988952 2.310234 17 O 2.362706 5.482177 4.806842 6.615771 2.252330 18 O 2.914953 4.960436 2.780614 4.925216 2.928325 19 O 4.487116 5.017987 4.530467 6.380586 3.655152 20 O 4.473227 2.343957 4.123281 4.586146 5.576306 21 O 1.404732 3.133098 2.862131 4.053827 3.636202 22 O 5.649142 7.297802 6.575396 8.690501 3.699255 23 H 4.439247 6.563296 6.021765 8.119433 2.542545 24 H 5.218806 6.372667 6.291017 8.172788 3.830978 25 H 3.419708 4.194538 2.693943 4.718016 3.354915 26 H 3.796056 6.038712 4.557627 6.833788 2.019122 27 H 3.861880 4.111443 4.632915 6.149214 3.744737 28 H 3.456606 2.678443 2.758793 4.189311 4.060386 29 H 2.975791 2.091921 3.437766 4.172256 4.563126 30 H 1.092062 4.290293 2.709195 4.598954 2.556051 31 H 4.279320 1.005182 3.199372 2.429454 6.274650 32 H 4.612060 3.181024 2.425585 1.005861 6.542097 33 H 5.178733 2.489757 3.123985 1.006502 7.181730 34 H 2.996325 4.569120 2.232168 4.160032 3.662305 35 H 5.215650 5.969899 5.338029 7.242858 4.006651 36 H 4.964987 2.771578 4.798471 5.013550 6.179093 37 H 1.927390 4.026930 3.761483 4.898520 3.800298 38 H 5.616800 7.653269 6.662434 8.872756 3.443707 39 H 3.201155 6.133159 5.598580 7.444209 2.508244 40 H 4.839619 6.730733 4.619482 6.622349 4.013168 41 C 5.822143 7.621090 5.599388 7.566918 4.719401 42 Cl 6.191256 7.381522 5.742652 7.633480 5.051078 43 Cl 6.310877 8.685114 6.716760 8.853811 4.661718 44 Cl 7.110539 8.652222 6.509181 8.168834 6.323376 16 17 18 19 20 16 O 0.000000 17 O 2.241457 0.000000 18 O 4.437403 4.501310 0.000000 19 O 3.626109 5.376829 4.146571 0.000000 20 O 3.841942 5.740548 6.035732 4.284094 0.000000 21 O 2.913291 2.779939 4.177186 5.475613 4.256989 22 O 4.268175 5.452713 5.291112 2.703258 6.429331 23 H 2.673015 3.638633 5.082356 3.334763 5.769886 24 H 3.196774 4.916666 5.839497 2.675099 5.047591 25 H 4.066191 5.113706 2.056957 2.445040 4.710933 26 H 3.742938 4.271006 2.609611 2.778870 6.121992 27 H 2.024747 4.265693 5.260795 2.704630 2.692915 28 H 3.347507 5.109337 3.910030 2.374907 2.460838 29 H 2.780237 4.109336 5.319334 4.802507 2.051822 30 H 3.338311 2.642459 2.504019 5.105653 5.496324 31 H 5.009616 6.113083 5.885351 5.949417 2.672513 32 H 6.481208 6.933973 4.659752 6.644753 5.421340 33 H 6.582796 7.411491 5.768966 6.764104 4.564462 34 H 4.862558 4.915652 0.965272 4.692165 5.979573 35 H 4.288008 5.897067 4.541719 0.962837 5.200506 36 H 4.232837 6.030740 6.822158 5.139844 0.956598 37 H 3.123413 2.375722 4.727794 6.112950 4.977354 38 H 4.504955 5.305452 5.013988 3.258870 7.030878 39 H 2.337077 0.960905 5.149821 5.475496 6.062056 40 H 5.876735 5.995328 2.042779 4.562579 7.533564 41 C 6.605794 6.817108 3.103478 4.855317 8.245953 42 Cl 6.500174 7.269016 3.811035 3.850734 7.607722 43 Cl 6.793097 6.691019 4.013011 5.489016 9.118322 44 Cl 8.204388 8.296570 4.212726 6.398395 9.541417 21 22 23 24 25 21 O 0.000000 22 O 6.769927 0.000000 23 H 5.372782 2.080694 0.000000 24 H 6.006251 2.020455 1.771321 0.000000 25 H 4.545431 4.415930 4.623849 4.737861 0.000000 26 H 5.162748 2.777685 2.972723 3.796766 2.528081 27 H 4.251472 3.994638 3.154361 2.439925 4.044065 28 H 4.013359 4.871747 4.675635 4.220230 2.285557 29 H 2.371054 6.520418 5.321805 5.233128 4.686412 30 H 2.061483 6.074926 4.958757 5.951880 3.665371 31 H 3.606077 8.217701 7.400001 7.167309 5.190851 32 H 4.520932 8.898054 8.441088 8.599511 4.695550 33 H 4.816362 9.213303 8.721297 8.594299 5.297537 34 H 4.041099 6.138671 5.870059 6.528599 2.374425 35 H 6.294146 2.132537 3.363374 2.691061 2.979008 36 H 4.507169 7.117473 6.287617 5.571079 5.616625 37 H 0.958476 7.092827 5.494628 6.310057 5.301191 38 H 6.829437 0.957319 2.227484 2.798338 4.492622 39 H 3.617207 5.151526 3.181506 4.543058 5.598479 40 H 6.170840 5.167390 5.633360 6.352287 2.893457 41 C 7.177904 5.156755 5.971239 6.605860 3.573719 42 Cl 7.506588 4.409282 5.685568 5.847065 3.223452 43 Cl 7.706856 4.881514 5.633550 6.570111 4.719760 44 Cl 8.388026 6.873292 7.730783 8.331191 4.842844 26 27 28 29 30 26 H 0.000000 27 H 4.297610 0.000000 28 H 4.015077 2.537626 0.000000 29 H 5.708248 2.900481 3.013731 0.000000 30 H 3.849805 4.858407 4.254909 4.009967 0.000000 31 H 7.025075 4.811128 3.606481 2.451084 5.020089 32 H 6.822796 6.749566 4.641304 4.978134 4.648346 33 H 7.541025 6.481601 4.491935 4.508417 5.533416 34 H 3.532852 5.636981 3.984503 5.241454 2.540547 35 H 2.755701 3.445000 3.317669 5.729064 5.732810 36 H 6.913384 3.203665 3.396058 2.151746 6.009642 37 H 5.557469 4.730458 4.857653 2.982817 2.340416 38 H 2.405256 4.614058 5.318592 6.906180 5.878879 39 H 4.438347 4.257999 5.520276 4.576325 3.543111 40 H 2.668334 6.444678 5.157795 7.128445 4.414232 41 C 3.064902 7.015564 5.818753 8.000652 5.446101 42 Cl 3.105762 6.388952 5.181013 7.792760 6.119888 43 Cl 3.160943 7.442448 6.805716 8.684059 5.882147 44 Cl 4.801293 8.605092 7.105555 9.325770 6.598703 31 32 33 34 35 31 H 0.000000 32 H 3.423306 0.000000 33 H 2.344702 1.682525 0.000000 34 H 5.429712 3.788974 5.030101 0.000000 35 H 6.906597 7.438704 7.637357 5.190982 0.000000 36 H 2.785243 5.926276 4.923289 6.741873 6.038283 37 H 4.401159 5.333307 5.666831 4.668794 6.879061 38 H 8.598967 8.996109 9.476070 5.926285 2.704300 39 H 6.763541 7.798242 8.198832 5.668999 5.902169 40 H 7.689792 6.222909 7.373973 2.660212 4.545751 41 C 8.594935 7.158782 8.264325 3.721181 4.626908 42 Cl 8.366140 7.362510 8.169091 4.407440 3.451031 43 Cl 9.669394 8.514169 9.619627 4.814074 5.107352 44 Cl 9.573532 7.574427 8.833449 4.522685 6.191052 36 37 38 39 40 36 H 0.000000 37 H 5.120396 0.000000 38 H 7.732948 7.091415 0.000000 39 H 6.314834 3.203412 5.017699 0.000000 40 H 8.399936 6.668790 4.707225 6.449547 0.000000 41 C 9.139111 7.668383 4.648008 7.170440 1.087084 42 Cl 8.540103 8.110687 4.168984 7.526962 2.352286 43 Cl 9.957193 8.013746 4.118719 6.867763 2.342958 44 Cl 10.447988 8.904134 6.368377 8.735970 2.348084 41 42 43 44 41 C 0.000000 42 Cl 1.774935 0.000000 43 Cl 1.768277 2.909111 0.000000 44 Cl 1.764119 2.914163 2.909936 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.759198 -2.572458 -0.287675 2 6 0 -1.452266 1.267436 1.656779 3 6 0 0.024779 3.252371 -0.795124 4 6 0 -1.395676 -0.774724 0.262379 5 6 0 0.114838 -0.527761 0.078118 6 6 0 0.403543 0.959727 0.243412 7 6 0 -0.303320 1.759172 -0.874697 8 6 0 -1.804902 1.501707 -0.669857 9 6 0 -2.102497 0.015902 -0.846333 10 6 0 -3.578131 -0.321971 -0.930074 11 6 0 -1.767234 -0.229300 1.653341 12 7 0 -3.703301 -1.763940 -0.860627 13 7 0 -1.630544 -2.194957 0.195360 14 7 0 -3.113554 -3.901489 -0.237603 15 8 0 -0.067270 1.445919 1.498344 16 8 0 -2.154566 1.944266 0.642757 17 8 0 -1.828552 1.803542 2.855909 18 8 0 0.870535 -1.282674 0.997956 19 8 0 0.062563 1.291030 -2.151216 20 8 0 -4.066600 0.149415 -2.164937 21 8 0 -3.119824 -0.480516 1.937350 22 8 0 1.350554 3.486881 -1.241863 23 1 0 -0.131708 3.637273 0.210573 24 1 0 -0.633213 3.785802 -1.481765 25 1 0 0.380689 -0.810871 -0.943312 26 1 0 1.477743 1.138047 0.235410 27 1 0 -2.394118 2.101159 -1.361637 28 1 0 -1.673086 -0.291799 -1.801417 29 1 0 -4.132162 0.142633 -0.114174 30 1 0 -1.122592 -0.701324 2.397809 31 1 0 -4.640232 -2.127004 -0.887757 32 1 0 -2.352303 -4.504371 0.024674 33 1 0 -3.649556 -4.248280 -1.015730 34 1 0 0.444195 -2.148471 1.017475 35 1 0 0.876909 1.749149 -2.383644 36 1 0 -4.993221 0.368562 -2.073139 37 1 0 -3.335966 -0.029930 2.755232 38 1 0 1.958889 3.373201 -0.511476 39 1 0 -1.763081 2.760428 2.797415 40 1 0 2.852361 -1.130343 0.526677 41 6 0 3.804081 -0.851446 0.081483 42 17 0 3.503455 -0.345032 -1.592901 43 17 0 4.470420 0.490621 1.020446 44 17 0 4.878091 -2.250058 0.131512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2463318 0.1162256 0.1015944 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3375.9063321475 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3375.8613949452 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68989 LenP2D= 141392. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.69D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.014692 0.002047 -0.002647 Ang= 1.73 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26694867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2947. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2973 2752. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2947. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2928 2798. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95255153 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68989 LenP2D= 141392. 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 -0.000645207 -0.000254625 0.000173854 2 6 -0.000164228 0.000273405 -0.000761970 3 6 0.000036585 -0.000430994 0.000169561 4 6 0.000502711 -0.000825714 0.000409054 5 6 -0.000104092 0.001899010 -0.001048475 6 6 0.000189190 0.000427531 -0.000257873 7 6 -0.000486410 -0.000182103 -0.000546879 8 6 -0.000047066 0.000017372 0.000085983 9 6 -0.000516994 0.000242428 0.000279285 10 6 0.000316978 -0.000221632 -0.000005233 11 6 0.000141993 -0.000023367 -0.000004583 12 7 0.000060872 0.000379995 -0.000405444 13 7 0.000001434 0.000294913 -0.000130888 14 7 0.000216273 0.000039086 -0.000026153 15 8 -0.000020400 -0.000139213 0.000465926 16 8 0.000166635 -0.000125523 0.000153285 17 8 0.000136292 0.000079319 0.000207301 18 8 0.001495498 -0.000505360 -0.000509313 19 8 -0.000089835 0.000144851 0.000084086 20 8 0.000046493 -0.000107149 0.000078740 21 8 -0.000129638 0.000096649 -0.000022135 22 8 0.000128432 0.000188514 -0.000123602 23 1 0.000026151 -0.000060391 -0.000129553 24 1 -0.000072587 -0.000000419 0.000106734 25 1 0.000281455 -0.000397604 -0.000058083 26 1 -0.000331589 -0.000193009 0.000598169 27 1 0.000011136 -0.000049752 -0.000069301 28 1 0.000005439 -0.000049479 0.000113011 29 1 -0.000004571 0.000072283 -0.000058866 30 1 -0.000117744 -0.000049269 -0.000047952 31 1 0.000037144 0.000072865 -0.000093822 32 1 -0.000009704 -0.000026636 -0.000040504 33 1 -0.000119950 -0.000094135 0.000078986 34 1 -0.000598637 -0.000686662 0.000704551 35 1 0.000148126 -0.000085961 0.000066583 36 1 -0.000136500 -0.000040913 0.000142646 37 1 -0.000016040 -0.000033578 -0.000017099 38 1 0.000068047 0.000177195 -0.000101584 39 1 0.000045878 0.000005886 0.000041237 40 1 -0.000250308 0.001298196 0.000603096 41 6 -0.000671184 0.000613804 -0.000070026 42 17 0.000841099 -0.001361625 -0.000169457 43 17 -0.000647506 -0.000281952 -0.000623761 44 17 0.000276332 -0.000096240 0.000760465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899010 RMS 0.000406609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489371 RMS 0.000260033 Search for a local minimum. Step number 13 out of a maximum of 264 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 12 13 DE= -1.45D-04 DEPred=-1.36D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 3.5005D+00 5.0761D-01 Trust test= 1.06D+00 RLast= 1.69D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00066 0.00371 0.00531 0.00663 0.01002 Eigenvalues --- 0.01237 0.01370 0.01446 0.01525 0.01555 Eigenvalues --- 0.01559 0.01600 0.01637 0.01656 0.01718 Eigenvalues --- 0.01986 0.02132 0.02135 0.02401 0.02452 Eigenvalues --- 0.03034 0.03164 0.03714 0.04136 0.04407 Eigenvalues --- 0.04425 0.04489 0.04528 0.04854 0.04884 Eigenvalues --- 0.05013 0.05075 0.05344 0.05422 0.05466 Eigenvalues --- 0.05599 0.05794 0.05905 0.05947 0.06135 Eigenvalues --- 0.06240 0.06274 0.06504 0.06781 0.07073 Eigenvalues --- 0.07393 0.07550 0.07703 0.08200 0.08754 Eigenvalues --- 0.09005 0.09548 0.10111 0.10421 0.11110 Eigenvalues --- 0.11337 0.11428 0.11522 0.11848 0.12650 Eigenvalues --- 0.13259 0.13911 0.14068 0.15336 0.15361 Eigenvalues --- 0.15991 0.15999 0.16000 0.16002 0.16003 Eigenvalues --- 0.16021 0.16031 0.17169 0.18298 0.18484 Eigenvalues --- 0.22093 0.22260 0.23407 0.23994 0.25010 Eigenvalues --- 0.25145 0.25761 0.26521 0.26790 0.27101 Eigenvalues --- 0.27359 0.28529 0.29402 0.29663 0.29768 Eigenvalues --- 0.30741 0.31589 0.33540 0.34566 0.34610 Eigenvalues --- 0.34639 0.34760 0.34847 0.34965 0.35055 Eigenvalues --- 0.35779 0.36506 0.38031 0.39013 0.39179 Eigenvalues --- 0.40404 0.41626 0.42872 0.44095 0.44154 Eigenvalues --- 0.44710 0.46383 0.46594 0.46651 0.46761 Eigenvalues --- 0.48055 0.49459 0.49888 0.52095 0.54925 Eigenvalues --- 0.55322 0.55808 0.55960 0.56208 0.56489 Eigenvalues --- 0.68852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.76941982D-04. 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 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57284 1.13902 -1.08874 0.37688 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07423661 RMS(Int)= 0.00604500 Iteration 2 RMS(Cart)= 0.01006400 RMS(Int)= 0.00076034 Iteration 3 RMS(Cart)= 0.00014912 RMS(Int)= 0.00075360 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00075360 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58644 0.00042 -0.00070 0.00082 0.00011 2.58655 R2 2.42717 -0.00019 0.00070 -0.00051 0.00018 2.42735 R3 2.60097 0.00010 -0.00092 0.00075 -0.00017 2.60080 R4 2.89038 -0.00009 -0.00015 0.00026 0.00013 2.89050 R5 2.65583 0.00034 -0.00111 0.00096 -0.00015 2.65569 R6 2.65879 -0.00022 0.00093 -0.00107 -0.00012 2.65867 R7 2.58203 -0.00026 0.00043 -0.00056 -0.00013 2.58190 R8 2.89296 -0.00013 0.00013 -0.00009 0.00001 2.89297 R9 2.68065 -0.00029 0.00029 -0.00037 -0.00008 2.68057 R10 2.05630 0.00013 -0.00015 0.00010 -0.00005 2.05626 R11 2.06056 -0.00005 0.00005 -0.00021 -0.00016 2.06040 R12 2.91324 -0.00032 0.00157 -0.00083 0.00074 2.91398 R13 2.89932 0.00013 -0.00160 0.00258 0.00098 2.90030 R14 2.90939 -0.00001 0.00060 -0.00091 -0.00030 2.90910 R15 2.72325 -0.00039 0.00091 -0.00121 -0.00030 2.72295 R16 2.88039 0.00013 -0.00155 0.00093 -0.00063 2.87975 R17 2.66383 0.00126 -0.00162 0.00372 0.00213 2.66596 R18 2.06504 -0.00033 0.00071 -0.00112 -0.00041 2.06463 R19 2.92080 -0.00019 0.00142 -0.00124 0.00021 2.92101 R20 2.69437 0.00001 0.00027 -0.00052 -0.00025 2.69411 R21 2.05778 0.00067 -0.00120 0.00163 0.00043 2.05821 R22 2.90489 -0.00028 0.00079 -0.00128 -0.00050 2.90440 R23 2.66078 0.00015 -0.00065 0.00027 -0.00037 2.66040 R24 2.88289 0.00022 -0.00058 0.00041 -0.00022 2.88267 R25 2.69978 -0.00007 -0.00016 0.00031 0.00015 2.69994 R26 2.05718 -0.00001 -0.00006 0.00011 0.00005 2.05723 R27 2.86508 -0.00001 0.00016 -0.00038 -0.00022 2.86486 R28 2.06254 0.00006 0.00017 -0.00021 -0.00005 2.06249 R29 2.73832 -0.00028 0.00135 -0.00141 -0.00007 2.73825 R30 2.66290 -0.00016 -0.00059 0.00035 -0.00024 2.66266 R31 2.06015 0.00002 -0.00013 -0.00013 -0.00026 2.05989 R32 2.65456 -0.00008 0.00015 -0.00025 -0.00009 2.65446 R33 2.06370 0.00002 -0.00029 0.00060 0.00031 2.06401 R34 1.89952 0.00009 -0.00006 -0.00000 -0.00006 1.89946 R35 1.90080 -0.00002 -0.00011 0.00002 -0.00009 1.90072 R36 1.90201 -0.00013 -0.00009 -0.00002 -0.00011 1.90190 R37 1.81585 -0.00006 0.00004 -0.00001 0.00003 1.81588 R38 1.82410 -0.00041 0.00168 -0.00224 -0.00056 1.82354 R39 3.86029 0.00065 -0.03051 0.02859 -0.00190 3.85839 R40 1.81950 -0.00011 -0.00005 -0.00001 -0.00007 1.81943 R41 1.80771 -0.00019 0.00021 -0.00040 -0.00019 1.80752 R42 1.81126 0.00004 -0.00003 0.00012 0.00009 1.81135 R43 1.80907 -0.00021 0.00012 0.00005 0.00017 1.80924 R44 2.05429 -0.00006 0.00246 -0.00076 0.00166 2.05595 R45 3.35414 -0.00149 0.00153 -0.00388 -0.00235 3.35179 R46 3.34156 0.00089 0.00387 -0.00085 0.00301 3.34457 R47 3.33370 0.00078 -0.00256 0.00189 -0.00066 3.33304 A1 2.20180 0.00024 -0.00099 0.00125 0.00026 2.20206 A2 1.99111 -0.00004 0.00127 -0.00122 0.00006 1.99117 A3 2.09019 -0.00020 -0.00028 -0.00003 -0.00031 2.08989 A4 1.90388 -0.00010 0.00071 -0.00118 -0.00047 1.90341 A5 1.94586 0.00006 0.00039 -0.00023 0.00016 1.94602 A6 1.90627 -0.00019 0.00039 -0.00024 0.00016 1.90643 A7 1.92791 0.00001 -0.00118 0.00089 -0.00028 1.92762 A8 1.89706 0.00015 0.00021 -0.00010 0.00010 1.89716 A9 1.88209 0.00007 -0.00054 0.00088 0.00035 1.88244 A10 1.92323 0.00011 -0.00013 -0.00010 -0.00023 1.92300 A11 1.94146 -0.00001 0.00071 -0.00062 0.00009 1.94155 A12 1.89136 -0.00002 -0.00154 0.00176 0.00023 1.89159 A13 1.94657 0.00010 0.00141 -0.00166 -0.00026 1.94632 A14 1.85958 -0.00020 -0.00048 0.00048 -0.00001 1.85957 A15 1.89882 0.00002 -0.00011 0.00031 0.00019 1.89902 A16 1.85717 -0.00026 0.00502 -0.00637 -0.00134 1.85583 A17 1.86262 0.00013 -0.00286 0.00241 -0.00046 1.86217 A18 1.88811 0.00012 -0.00357 0.00484 0.00127 1.88937 A19 1.93814 -0.00007 0.00074 0.00003 0.00077 1.93891 A20 1.98141 0.00008 0.00027 -0.00002 0.00024 1.98165 A21 1.93032 -0.00001 0.00022 -0.00076 -0.00053 1.92978 A22 1.90600 0.00010 -0.00066 0.00017 -0.00048 1.90552 A23 1.94066 0.00053 -0.00554 0.00632 0.00071 1.94137 A24 1.88451 -0.00009 0.00039 0.00003 0.00043 1.88493 A25 1.92871 -0.00069 0.00389 -0.00641 -0.00241 1.92631 A26 1.88401 0.00018 -0.00160 0.00261 0.00097 1.88498 A27 1.91853 -0.00002 0.00353 -0.00265 0.00084 1.91938 A28 1.91738 0.00017 -0.00429 0.00621 0.00189 1.91928 A29 1.94516 -0.00010 0.00202 -0.00296 -0.00093 1.94423 A30 1.92395 -0.00009 0.00264 -0.00095 0.00169 1.92564 A31 1.88528 -0.00004 0.00074 -0.00047 0.00029 1.88557 A32 1.94028 -0.00003 -0.00110 0.00072 -0.00038 1.93990 A33 1.85081 0.00008 0.00014 -0.00291 -0.00278 1.84803 A34 1.94860 0.00008 -0.00020 -0.00109 -0.00127 1.94733 A35 1.94528 0.00004 -0.00023 0.00209 0.00185 1.94713 A36 1.89202 0.00010 -0.00032 0.00066 0.00033 1.89235 A37 1.83766 -0.00001 0.00141 -0.00220 -0.00079 1.83687 A38 1.94446 -0.00010 0.00008 0.00127 0.00135 1.94581 A39 1.89542 -0.00013 -0.00073 -0.00074 -0.00146 1.89396 A40 1.91587 -0.00001 -0.00183 0.00019 -0.00164 1.91422 A41 1.88559 0.00005 0.00198 -0.00100 0.00100 1.88659 A42 1.93029 -0.00005 -0.00111 0.00131 0.00019 1.93048 A43 1.93932 -0.00004 0.00024 0.00016 0.00040 1.93972 A44 1.93608 0.00008 0.00006 -0.00002 0.00003 1.93611 A45 1.85543 -0.00003 0.00080 -0.00067 0.00013 1.85555 A46 1.90543 0.00006 -0.00204 0.00291 0.00088 1.90632 A47 1.95353 -0.00002 -0.00118 0.00258 0.00140 1.95493 A48 1.88160 -0.00002 0.00117 -0.00185 -0.00068 1.88092 A49 1.99687 -0.00016 0.00275 -0.00343 -0.00069 1.99618 A50 1.87450 0.00013 -0.00107 0.00096 -0.00013 1.87437 A51 1.84602 0.00002 0.00043 -0.00138 -0.00095 1.84507 A52 1.87883 0.00010 -0.00224 0.00236 0.00012 1.87896 A53 1.88729 -0.00023 0.00237 -0.00289 -0.00052 1.88677 A54 1.93726 0.00004 -0.00062 0.00077 0.00015 1.93741 A55 1.92297 0.00004 -0.00056 0.00055 -0.00003 1.92294 A56 1.92231 -0.00003 0.00011 -0.00017 -0.00005 1.92226 A57 1.91465 0.00008 0.00092 -0.00061 0.00031 1.91496 A58 1.87445 0.00007 -0.00027 0.00042 0.00015 1.87460 A59 1.95285 -0.00013 0.00074 -0.00022 0.00052 1.95337 A60 1.87536 -0.00005 0.00063 -0.00085 -0.00021 1.87515 A61 1.93017 0.00007 0.00081 -0.00058 0.00023 1.93040 A62 1.89686 -0.00002 -0.00107 0.00075 -0.00031 1.89655 A63 1.93185 0.00006 -0.00088 0.00049 -0.00039 1.93146 A64 2.15114 -0.00028 0.00055 -0.00047 0.00008 2.15122 A65 2.02738 0.00023 0.00027 0.00096 0.00123 2.02861 A66 2.02489 0.00003 -0.00037 -0.00001 -0.00038 2.02451 A67 2.03797 -0.00011 -0.00011 0.00056 0.00046 2.03843 A68 1.97512 -0.00003 0.00170 -0.00137 0.00033 1.97544 A69 2.02827 -0.00002 0.00068 0.00012 0.00079 2.02906 A70 1.98025 -0.00000 0.00065 -0.00039 0.00025 1.98050 A71 1.96203 -0.00007 0.00016 0.00032 0.00048 1.96251 A72 1.97250 0.00003 -0.00012 0.00029 0.00018 1.97268 A73 1.89498 -0.00004 -0.00029 0.00094 0.00065 1.89562 A74 1.83047 0.00110 -0.01002 0.01121 0.00411 1.83457 A75 1.90670 -0.00102 -0.06946 0.00726 -0.06084 1.84585 A76 2.09445 -0.00021 0.02716 -0.00864 0.01646 2.11091 A77 1.85505 0.00005 0.00136 -0.00119 0.00017 1.85522 A78 1.90532 0.00004 -0.00086 0.00153 0.00067 1.90600 A79 1.88135 -0.00003 0.00005 -0.00013 -0.00008 1.88127 A80 1.91134 -0.00009 0.00071 -0.00020 0.00050 1.91184 A81 1.88730 -0.00137 -0.00314 0.00982 0.00365 1.89095 A82 1.88301 -0.00028 0.00242 -0.00930 -0.00416 1.87885 A83 1.89440 0.00032 0.00350 -0.00276 0.00161 1.89601 A84 1.92645 0.00063 -0.00892 0.00941 -0.00203 1.92442 A85 1.93485 -0.00004 -0.01134 0.01477 -0.00009 1.93476 A86 1.93611 0.00067 0.01728 -0.02200 0.00104 1.93715 A87 2.88940 -0.00029 -0.03400 0.00222 -0.03202 2.85738 A88 3.25062 -0.00105 -0.14319 0.01758 -0.12338 3.12724 D1 -0.06446 -0.00006 -0.00180 -0.00046 -0.00225 -0.06671 D2 -2.77006 -0.00004 -0.00288 -0.00173 -0.00461 -2.77467 D3 3.06299 -0.00005 -0.00149 0.00031 -0.00117 3.06182 D4 0.35739 -0.00003 -0.00257 -0.00096 -0.00353 0.35386 D5 0.11703 0.00005 -0.00323 0.00409 0.00086 0.11789 D6 -3.00969 0.00003 -0.00356 0.00329 -0.00027 -3.00996 D7 2.95470 0.00003 -0.00507 0.00391 -0.00116 2.95353 D8 0.61784 0.00008 -0.00864 0.00588 -0.00276 0.61508 D9 -0.20005 0.00005 -0.00479 0.00463 -0.00016 -0.20021 D10 -2.53691 0.00010 -0.00836 0.00660 -0.00176 -2.53867 D11 -1.12055 0.00007 -0.00190 0.00251 0.00060 -1.11995 D12 3.04137 0.00003 -0.00317 0.00308 -0.00010 3.04127 D13 0.91741 0.00006 -0.00296 0.00317 0.00021 0.91763 D14 1.01327 0.00006 -0.00263 0.00267 0.00003 1.01330 D15 -1.10800 0.00001 -0.00391 0.00324 -0.00067 -1.10867 D16 3.05123 0.00004 -0.00369 0.00333 -0.00036 3.05087 D17 3.09143 0.00006 -0.00280 0.00347 0.00066 3.09209 D18 0.97016 0.00001 -0.00408 0.00404 -0.00004 0.97013 D19 -1.15379 0.00004 -0.00386 0.00413 0.00027 -1.15352 D20 1.10504 0.00017 -0.00381 0.00395 0.00014 1.10518 D21 -1.03955 0.00015 -0.00400 0.00444 0.00043 -1.03912 D22 -3.10119 -0.00003 -0.00279 0.00291 0.00012 -3.10107 D23 -1.08743 -0.00010 0.00215 -0.00273 -0.00058 -1.08801 D24 1.03249 -0.00017 0.00251 -0.00378 -0.00126 1.03123 D25 3.10326 0.00006 0.00177 -0.00286 -0.00109 3.10217 D26 -2.98063 -0.00004 0.00004 -0.00001 0.00003 -2.98060 D27 1.22710 0.00010 -0.00117 0.00162 0.00045 1.22755 D28 -0.86330 -0.00004 0.00043 0.00010 0.00053 -0.86277 D29 1.29038 0.00016 0.00242 -0.00190 0.00052 1.29090 D30 -2.94309 0.00023 0.00391 -0.00401 -0.00009 -2.94318 D31 -0.85795 0.00016 0.00267 -0.00323 -0.00057 -0.85852 D32 -0.87777 -0.00004 0.00020 0.00075 0.00095 -0.87682 D33 1.17195 0.00003 0.00169 -0.00136 0.00034 1.17229 D34 -3.02609 -0.00004 0.00045 -0.00058 -0.00014 -3.02623 D35 -2.96436 -0.00004 0.00089 -0.00037 0.00052 -2.96385 D36 -0.91464 0.00003 0.00238 -0.00248 -0.00010 -0.91474 D37 1.17049 -0.00004 0.00114 -0.00171 -0.00057 1.16992 D38 -1.50828 -0.00009 0.00139 0.00282 0.00421 -1.50407 D39 0.65691 0.00004 0.00321 0.00077 0.00398 0.66089 D40 2.72667 -0.00001 0.00356 0.00051 0.00407 2.73074 D41 1.07597 0.00002 -0.00102 -0.00049 -0.00151 1.07446 D42 -3.07436 -0.00043 -0.00020 -0.00429 -0.00439 -3.07875 D43 -0.96836 -0.00019 0.00103 -0.00370 -0.00265 -0.97100 D44 -0.99477 0.00017 -0.00296 0.00147 -0.00150 -0.99627 D45 1.13809 -0.00029 -0.00214 -0.00233 -0.00438 1.13370 D46 -3.03909 -0.00005 -0.00091 -0.00174 -0.00264 -3.04173 D47 -3.07229 0.00003 0.00020 -0.00149 -0.00129 -3.07358 D48 -0.93943 -0.00042 0.00102 -0.00529 -0.00418 -0.94361 D49 1.16658 -0.00018 0.00225 -0.00470 -0.00243 1.16415 D50 -1.08119 -0.00016 0.00310 -0.00493 -0.00182 -1.08301 D51 2.97301 0.00001 0.00196 -0.00462 -0.00266 2.97036 D52 0.94993 0.00001 0.00139 -0.00326 -0.00187 0.94806 D53 0.93928 -0.00019 0.00294 -0.00568 -0.00273 0.93655 D54 -1.28971 -0.00002 0.00180 -0.00537 -0.00357 -1.29327 D55 2.97040 -0.00002 0.00123 -0.00401 -0.00278 2.96762 D56 3.12719 -0.00019 0.00404 -0.00668 -0.00263 3.12455 D57 0.89820 -0.00001 0.00290 -0.00638 -0.00347 0.89473 D58 -1.12488 -0.00001 0.00233 -0.00502 -0.00268 -1.12756 D59 1.06312 -0.00014 0.00391 -0.00359 0.00034 1.06346 D60 -3.08466 -0.00022 0.00515 -0.00394 0.00121 -3.08345 D61 -0.96069 -0.00011 0.00386 -0.00321 0.00066 -0.96003 D62 -0.95397 0.00013 -0.00081 0.00260 0.00180 -0.95217 D63 1.18144 0.00005 0.00043 0.00225 0.00267 1.18411 D64 -2.97778 0.00016 -0.00086 0.00298 0.00212 -2.97566 D65 3.11298 0.00008 -0.00189 0.00318 0.00130 3.11428 D66 -1.03480 0.00000 -0.00066 0.00283 0.00217 -1.03263 D67 1.08917 0.00011 -0.00194 0.00356 0.00163 1.09079 D68 -2.59035 0.00020 -0.00182 0.00475 0.00292 -2.58743 D69 -0.53338 0.00000 0.00222 0.00002 0.00223 -0.53115 D70 1.65870 -0.00003 0.00360 -0.00056 0.00302 1.66173 D71 -1.11554 0.00001 0.00094 -0.00019 0.00074 -1.11481 D72 0.97337 0.00001 0.00035 0.00141 0.00175 0.97513 D73 3.02362 -0.00002 0.00344 -0.00464 -0.00120 3.02242 D74 3.02761 -0.00027 0.00578 -0.00403 0.00174 3.02935 D75 -1.16666 -0.00027 0.00518 -0.00243 0.00275 -1.16390 D76 0.88359 -0.00029 0.00827 -0.00848 -0.00020 0.88339 D77 0.92909 0.00005 0.00015 0.00138 0.00153 0.93063 D78 3.01801 0.00005 -0.00045 0.00298 0.00254 3.02056 D79 -1.21493 0.00003 0.00264 -0.00306 -0.00041 -1.21534 D80 0.72967 0.00036 -0.01256 0.02953 0.01575 0.74542 D81 2.99597 0.00019 -0.03093 0.03107 0.00138 2.99735 D82 2.84931 0.00037 -0.01448 0.02964 0.01397 2.86329 D83 -1.16757 0.00020 -0.03285 0.03117 -0.00039 -1.16796 D84 -1.35617 0.00015 -0.01180 0.02720 0.01421 -1.34196 D85 0.91013 -0.00002 -0.03016 0.02874 -0.00016 0.90998 D86 -3.08464 -0.00015 0.00613 -0.00470 0.00144 -3.08320 D87 1.08501 -0.00024 0.00563 -0.00525 0.00041 1.08541 D88 -0.96645 -0.00003 0.00564 -0.00373 0.00192 -0.96453 D89 1.07347 -0.00011 0.00578 -0.00454 0.00125 1.07472 D90 -1.04007 -0.00019 0.00529 -0.00509 0.00021 -1.03985 D91 -3.09152 0.00001 0.00529 -0.00357 0.00173 -3.08979 D92 -0.95028 -0.00016 0.00579 -0.00115 0.00464 -0.94564 D93 -3.06382 -0.00025 0.00529 -0.00170 0.00360 -3.06022 D94 1.16792 -0.00004 0.00530 -0.00018 0.00511 1.17303 D95 -1.03696 -0.00014 0.00376 -0.00529 -0.00152 -1.03848 D96 1.07087 -0.00001 0.00018 0.00027 0.00044 1.07131 D97 -3.13094 -0.00002 -0.00065 -0.00068 -0.00133 -3.13227 D98 3.07778 0.00007 -0.00662 0.00719 0.00052 3.07830 D99 -1.08819 0.00005 -0.00621 0.00688 0.00063 -1.08755 D100 0.93583 0.00001 -0.00472 0.00621 0.00147 0.93729 D101 -1.08970 0.00019 -0.00611 0.00566 -0.00048 -1.09017 D102 1.02752 0.00016 -0.00570 0.00535 -0.00037 1.02716 D103 3.05154 0.00013 -0.00421 0.00468 0.00047 3.05200 D104 0.99466 0.00000 -0.00562 0.00557 -0.00007 0.99460 D105 3.11188 -0.00002 -0.00521 0.00526 0.00005 3.11193 D106 -1.14729 -0.00005 -0.00372 0.00459 0.00088 -1.14641 D107 0.65669 0.00011 0.00409 -0.00159 0.00251 0.65920 D108 -1.49413 0.00000 0.00450 -0.00150 0.00300 -1.49113 D109 2.77286 0.00014 0.00319 0.00090 0.00408 2.77694 D110 1.13091 0.00015 -0.00186 0.00476 0.00291 1.13382 D111 -2.94790 0.00005 -0.00300 0.00797 0.00499 -2.94292 D112 -0.90473 0.00007 -0.00158 0.00489 0.00332 -0.90141 D113 -0.95371 0.00012 -0.00329 0.00578 0.00249 -0.95122 D114 1.25067 0.00003 -0.00443 0.00898 0.00456 1.25522 D115 -2.98935 0.00004 -0.00301 0.00591 0.00289 -2.98646 D116 -3.01375 0.00014 -0.00447 0.00653 0.00205 -3.01170 D117 -0.80938 0.00004 -0.00562 0.00974 0.00413 -0.80525 D118 1.23379 0.00006 -0.00420 0.00667 0.00246 1.23625 D119 -1.05450 -0.00002 0.00207 -0.00168 0.00038 -1.05412 D120 1.04811 -0.00002 0.00122 -0.00198 -0.00077 1.04734 D121 -3.12682 0.00003 0.00193 -0.00234 -0.00042 -3.12724 D122 -0.79211 0.00000 -0.00613 0.00815 0.00201 -0.79010 D123 -2.86937 0.00003 -0.00552 0.00777 0.00225 -2.86712 D124 1.31287 0.00005 -0.00778 0.00989 0.00211 1.31499 D125 -2.97127 0.00007 -0.00459 0.00480 0.00019 -2.97108 D126 1.23465 0.00009 -0.00398 0.00443 0.00044 1.23509 D127 -0.86629 0.00012 -0.00624 0.00655 0.00030 -0.86599 D128 1.25248 -0.00002 -0.00509 0.00646 0.00136 1.25384 D129 -0.82479 0.00001 -0.00448 0.00609 0.00161 -0.82318 D130 -2.92573 0.00003 -0.00674 0.00821 0.00147 -2.92426 D131 0.41558 0.00004 0.00622 -0.00579 0.00044 0.41602 D132 3.12175 0.00006 0.00745 -0.00429 0.00316 3.12491 D133 2.46988 -0.00016 0.00745 -0.00758 -0.00013 2.46975 D134 -1.10713 -0.00014 0.00868 -0.00608 0.00260 -1.10454 D135 -1.69878 -0.00005 0.00830 -0.00809 0.00021 -1.69858 D136 1.00739 -0.00003 0.00953 -0.00660 0.00293 1.01032 D137 -2.63348 0.00005 -0.00133 0.00415 0.00283 -2.63066 D138 1.60063 0.00004 0.00030 0.00270 0.00300 1.60363 D139 -0.51846 0.00000 -0.00007 0.00295 0.00288 -0.51558 D140 -0.92824 0.00005 0.00383 -0.00135 0.00248 -0.92576 D141 -3.01707 -0.00000 0.00314 -0.00135 0.00179 -3.01528 D142 1.16290 -0.00006 0.00453 -0.00224 0.00229 1.16519 D143 -0.36042 -0.00066 -0.12173 -0.02126 -0.14123 -0.50165 D144 1.64550 -0.00073 -0.14797 -0.00940 -0.15242 1.49308 D145 -2.44063 -0.00031 -0.17592 -0.04049 -0.21863 -2.65925 D146 1.70867 0.00010 -0.14144 -0.00880 -0.15117 1.55751 D147 -2.56859 0.00002 -0.16768 0.00305 -0.16236 -2.73095 D148 -0.37153 0.00044 -0.19563 -0.02804 -0.22856 -0.60010 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.724199 0.001800 NO RMS Displacement 0.079381 0.001200 NO Predicted change in Energy=-1.457055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988870 0.122343 0.761273 2 6 0 -0.761663 -1.354690 -1.236588 3 6 0 -3.347868 0.818426 -0.380903 4 6 0 0.760877 -0.482815 0.506968 5 6 0 -0.359998 -0.757429 1.529722 6 6 0 -1.707671 -0.711654 0.819825 7 6 0 -1.965936 0.709201 0.268689 8 6 0 -0.841908 0.958211 -0.749516 9 6 0 0.508734 0.928413 -0.041103 10 6 0 1.667453 1.426675 -0.882183 11 6 0 0.617233 -1.541420 -0.601436 12 7 0 2.891347 1.121674 -0.168938 13 7 0 2.028298 -0.621520 1.178285 14 7 0 4.261323 -0.067857 1.249985 15 8 0 -1.750202 -1.624133 -0.274747 16 8 0 -0.919747 -0.055644 -1.753183 17 8 0 -0.904201 -2.236788 -2.270182 18 8 0 -0.180169 -2.005717 2.161933 19 8 0 -1.873258 1.680639 1.283426 20 8 0 1.529173 2.820407 -1.036230 21 8 0 1.650565 -1.413272 -1.544269 22 8 0 -4.356486 0.845475 0.616138 23 1 0 -3.513070 0.013265 -1.093950 24 1 0 -3.405963 1.771499 -0.907281 25 1 0 -0.342481 0.043235 2.272898 26 1 0 -2.502739 -1.021025 1.496894 27 1 0 -0.991796 1.907303 -1.261268 28 1 0 0.446240 1.609732 0.809253 29 1 0 1.674200 0.947318 -1.861146 30 1 0 0.634787 -2.532463 -0.142651 31 1 0 3.745881 1.387667 -0.626481 32 1 0 4.291626 -0.678680 2.048510 33 1 0 4.825791 0.758642 1.355810 34 1 0 0.763371 -2.054748 2.358172 35 1 0 -2.739852 1.718399 1.701248 36 1 0 1.918835 3.085158 -1.868672 37 1 0 1.460560 -2.010028 -2.269906 38 1 0 -4.597904 -0.050521 0.851811 39 1 0 -1.705978 -2.017382 -2.752245 40 1 0 -1.568601 -2.075089 3.657354 41 6 0 -2.472163 -1.948654 4.250017 42 17 0 -2.681396 -0.219870 4.586916 43 17 0 -3.831326 -2.555356 3.292396 44 17 0 -2.296340 -2.863425 5.747735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.498841 0.000000 3 C 6.476369 3.484694 0.000000 4 C 2.322680 2.473516 4.400378 0.000000 5 C 3.546750 2.858414 3.880873 1.542012 0.000000 6 C 4.770375 2.353139 2.544237 2.498795 1.523900 7 C 5.013696 2.824142 1.530894 2.985496 2.514010 8 C 4.201907 2.364993 2.536780 2.494840 2.893196 9 C 2.728485 2.873266 3.873105 1.534771 2.462570 10 C 2.479591 3.709744 5.076879 2.529382 3.833817 11 C 3.201522 1.529588 4.619474 1.539427 2.472136 12 N 1.368745 4.540566 6.250176 2.751388 4.121616 13 N 1.284496 3.762051 5.779938 1.440924 2.417838 14 N 1.376282 5.750597 7.832311 3.602414 4.680852 15 O 5.155805 1.405328 2.920600 2.866916 2.437202 16 O 4.650963 1.406905 2.922829 2.848729 3.403423 17 O 5.469115 1.366283 4.344562 3.682589 4.113871 18 O 4.066116 3.508834 4.947335 2.437972 1.410763 19 O 5.132370 4.098700 2.384927 3.496010 2.880068 20 O 3.555458 4.766499 5.312524 3.725991 4.791032 21 O 3.076475 2.432477 5.596270 2.421749 3.731209 22 O 7.382293 4.603920 1.418496 5.288069 4.401801 23 H 6.762320 3.076019 1.088123 4.590823 4.173666 24 H 6.811584 4.107777 1.090319 4.944147 4.648910 25 H 3.659121 3.800842 4.083618 2.147705 1.092556 26 H 5.657403 3.258006 2.761149 3.452653 2.159143 27 H 4.808582 3.270194 2.740761 3.451258 3.910191 28 H 2.946116 3.798986 4.054367 2.137551 2.602411 29 H 3.047297 3.409215 5.237261 2.913315 4.306055 30 H 3.661527 2.129300 5.210256 2.153824 2.633851 31 H 2.024838 5.311375 7.120788 3.700494 5.109686 32 H 1.998947 6.065030 8.155075 3.857578 4.681127 33 H 2.032887 6.512016 8.356343 4.334199 5.405657 34 H 3.498952 3.967128 5.714888 2.428567 1.905603 35 H 6.020732 4.689136 2.348401 4.304271 3.438437 36 H 4.103639 5.224638 5.923655 4.440153 5.613166 37 H 4.008838 2.536827 5.889777 3.245453 4.395522 38 H 7.589284 4.558401 1.958888 5.387238 4.349613 39 H 6.242182 1.904759 4.044858 4.366090 4.662015 40 H 5.829798 5.012065 5.276907 4.229272 2.779167 41 C 6.803180 5.777668 5.465255 5.158648 3.644210 42 Cl 6.848692 6.235895 5.118737 5.344563 3.876118 43 Cl 7.751886 5.601440 5.010915 5.756941 4.288319 44 Cl 7.855767 7.308371 7.226476 6.517632 5.096693 6 7 8 9 10 6 C 0.000000 7 C 1.545730 0.000000 8 C 2.449658 1.536940 0.000000 9 C 2.888506 2.503601 1.525442 0.000000 10 C 4.342896 3.878246 2.556160 1.516018 0.000000 11 C 2.848451 3.534851 2.898133 2.534920 3.160912 12 N 5.048733 4.894369 3.781665 2.393854 1.449021 13 N 3.754209 4.307214 3.801322 2.489633 2.927599 14 N 6.019003 6.351812 5.576181 4.091624 3.675313 15 O 1.425664 2.405476 2.778292 3.416560 4.621339 16 O 2.769756 2.401555 1.428744 2.437242 3.106367 17 O 3.538325 4.031376 3.538972 4.121126 4.686246 18 O 2.410211 3.760867 4.207054 3.733239 4.945873 19 O 2.442418 1.407825 2.391325 2.827385 4.158244 20 O 5.137855 4.286699 3.028532 2.368800 1.409021 21 O 4.166409 4.568456 3.531004 3.007786 2.916152 22 O 3.079344 2.419508 3.772264 4.910113 6.234629 23 H 2.729013 2.175944 2.854236 4.256864 5.374048 24 H 3.468882 2.141275 2.694569 4.097062 5.085183 25 H 2.131906 2.663827 3.197123 2.619677 3.988518 26 H 1.089158 2.188681 3.423753 3.903167 5.389039 27 H 3.420871 2.173745 1.088638 2.167630 2.728794 28 H 3.166745 2.630924 2.124515 1.091424 2.094237 29 H 4.623510 4.224155 2.750753 2.161302 1.090044 30 H 3.119105 4.176283 3.838453 3.464659 4.157893 31 H 6.019981 5.821211 4.609488 3.321551 2.094461 32 H 6.123914 6.652147 6.071370 4.610802 4.461812 33 H 6.718272 6.878360 6.049384 4.540613 3.928102 34 H 3.205692 4.410722 4.616553 3.836744 4.841236 35 H 2.783426 1.915634 3.191601 3.770036 5.116987 36 H 5.898757 5.030400 3.660344 3.159105 1.946001 37 H 4.611931 5.057623 4.052579 3.808934 3.712076 38 H 2.965058 2.800797 4.205864 5.275734 6.666599 39 H 3.803238 4.077729 3.689403 4.575254 5.170947 40 H 3.151169 4.403771 5.399027 5.197589 6.583448 41 C 3.725699 4.813672 6.008571 5.964644 7.407344 42 Cl 3.921857 4.474611 5.766202 5.737076 7.178763 43 Cl 3.744697 4.824917 6.133419 6.487294 7.969959 44 Cl 5.409339 6.549258 7.676884 7.467069 8.835860 11 12 13 14 15 11 C 0.000000 12 N 3.528557 0.000000 13 N 2.450454 2.366133 0.000000 14 N 4.344944 2.303293 2.301757 0.000000 15 O 2.391300 5.393944 4.170564 6.394157 0.000000 16 O 2.428242 4.291894 4.195794 5.988544 2.309889 17 O 2.362839 5.486408 4.806304 6.616530 2.252293 18 O 2.913354 4.964649 2.785838 4.930902 2.923701 19 O 4.487417 5.012311 4.531350 6.378984 3.655758 20 O 4.477299 2.343802 4.123113 4.586228 5.575670 21 O 1.404682 3.139590 2.860394 4.053894 3.636120 22 O 5.649569 7.295458 6.575223 8.689221 3.699373 23 H 4.440610 6.565118 6.022688 8.120456 2.541627 24 H 5.220639 6.373660 6.293435 8.174614 3.830400 25 H 3.419646 4.193237 2.694563 4.717383 3.354444 26 H 3.795790 6.038404 4.559761 6.835352 2.017117 27 H 3.862388 4.109647 4.633285 6.148407 3.744255 28 H 3.456738 2.678359 2.759996 4.190872 4.056760 29 H 2.982929 2.091750 3.438718 4.171681 4.566789 30 H 1.092227 4.294819 2.708957 4.600596 2.555521 31 H 4.285862 1.005150 3.200641 2.430094 6.277069 32 H 4.611692 3.181058 2.425533 1.005816 6.541796 33 H 5.180064 2.489723 3.124473 1.006442 7.181924 34 H 3.007348 4.583036 2.246401 4.172707 3.665480 35 H 5.215246 5.963562 5.337038 7.239531 4.007055 36 H 4.970440 2.773111 4.799520 5.015454 6.178985 37 H 1.927327 4.033457 3.760359 4.899585 3.799812 38 H 5.615369 7.648847 6.658768 8.868188 3.443080 39 H 3.201535 6.136982 5.598421 7.444943 2.508903 40 H 4.816635 6.689614 4.603948 6.619095 3.962040 41 C 5.766005 7.597455 5.608117 7.607722 4.593478 42 Cl 6.288596 7.448043 5.827633 7.704516 5.145371 43 Cl 5.998306 8.408074 6.522606 8.709194 4.233529 44 Cl 7.109753 8.820438 6.678960 8.428992 6.172877 16 17 18 19 20 16 O 0.000000 17 O 2.241632 0.000000 18 O 4.435978 4.496806 0.000000 19 O 3.625584 5.377121 4.150607 0.000000 20 O 3.844854 5.746230 6.036685 4.272752 0.000000 21 O 2.914327 2.780640 4.175945 5.475899 4.265780 22 O 4.270465 5.454307 5.287760 2.703552 6.424302 23 H 2.676688 3.640392 5.077923 3.334822 5.771273 24 H 3.199261 4.917588 5.838937 2.675189 5.047020 25 H 4.068458 5.114060 2.058363 2.450189 4.708089 26 H 3.741768 4.268988 2.608875 2.782230 6.117976 27 H 2.024928 4.266036 5.262012 2.702558 2.690667 28 H 3.347459 5.109043 3.910703 2.368531 2.458513 29 H 2.783191 4.117523 5.323933 4.796931 2.051824 30 H 3.338416 2.642404 2.500544 5.106291 5.500148 31 H 5.012054 6.120595 5.891025 5.942078 2.671036 32 H 6.480699 6.933644 4.665923 6.645113 5.421289 33 H 6.583321 7.413045 5.775046 6.762587 4.565131 34 H 4.871606 4.922966 0.964977 4.696808 5.989620 35 H 4.288718 5.897912 4.542384 0.962801 5.189680 36 H 4.235035 6.037702 6.824119 5.127218 0.956499 37 H 3.122896 2.375609 4.725803 6.112408 4.985957 38 H 4.507201 5.307546 5.005557 3.256824 7.024813 39 H 2.337669 0.960922 5.145618 5.476311 6.067546 40 H 5.811462 5.966847 2.041774 4.453520 7.455992 41 C 6.483201 6.712267 3.101063 4.725581 8.166948 42 Cl 6.582343 7.365200 3.914834 3.895904 7.654537 43 Cl 6.339064 6.293792 3.861476 5.080713 8.739038 44 Cl 8.126649 8.161968 4.251096 6.384166 9.641715 21 22 23 24 25 21 O 0.000000 22 O 6.771556 0.000000 23 H 5.375958 2.080463 0.000000 24 H 6.009742 2.020351 1.771356 0.000000 25 H 4.545813 4.415958 4.624846 4.741873 0.000000 26 H 5.162603 2.774154 2.966984 3.793950 2.530128 27 H 4.253044 3.996657 3.157878 2.443758 4.048048 28 H 4.015971 4.866986 4.674080 4.220442 2.284349 29 H 2.381881 6.520466 5.326238 5.234233 4.687717 30 H 2.061293 6.074457 4.958873 5.952848 3.663897 31 H 3.616344 8.215012 7.402694 7.167639 5.189277 32 H 4.519169 8.897448 8.441986 8.601916 4.695365 33 H 4.817648 9.212430 8.723160 8.597049 5.297537 34 H 4.053104 6.136685 5.872118 6.533505 2.373122 35 H 6.294165 2.133768 3.364295 2.692758 2.979992 36 H 4.518083 7.111266 6.288267 5.568074 5.614219 37 H 0.958524 7.093742 5.496689 6.311873 5.301313 38 H 6.829471 0.957410 2.228659 2.799086 4.487417 39 H 3.618085 5.154333 3.184188 4.544167 5.599762 40 H 6.152879 5.054799 5.542299 6.245641 2.812007 41 C 7.131429 4.956098 5.787106 6.427227 3.523091 42 Cl 7.601416 4.439365 5.746153 5.888696 3.300671 43 Cl 7.399245 4.359336 5.093048 6.044824 4.468119 44 Cl 8.417502 6.658336 7.520934 8.185538 4.933632 26 27 28 29 30 26 H 0.000000 27 H 4.297151 0.000000 28 H 4.011260 2.538416 0.000000 29 H 5.709433 2.896370 3.012924 0.000000 30 H 3.849236 4.858868 4.254345 4.017771 0.000000 31 H 7.025366 4.808176 3.605312 2.451564 5.027963 32 H 6.825312 6.749555 4.643229 4.977971 4.648674 33 H 7.542843 6.481732 4.494836 4.507431 5.535456 34 H 3.532401 5.646132 3.991007 5.257819 2.549286 35 H 2.757250 3.444979 3.310384 5.724427 5.732188 36 H 6.909275 3.198133 3.393627 2.151804 6.015446 37 H 5.556496 4.730421 4.859293 2.993096 2.340952 38 H 2.397442 4.615430 5.310522 6.906165 5.876227 39 H 4.436523 4.258664 5.520169 4.583569 3.543229 40 H 2.579003 6.354919 5.074364 7.078457 4.416350 41 C 2.905361 6.887246 5.746133 7.932547 5.411978 42 Cl 3.197187 6.448323 5.234528 7.868357 6.222054 43 Cl 2.709824 6.979550 6.466183 8.314959 5.634380 44 Cl 4.637531 8.578334 7.205517 9.390529 6.587692 31 32 33 34 35 31 H 0.000000 32 H 3.423916 0.000000 33 H 2.343365 1.682575 0.000000 34 H 5.445525 3.799742 5.042138 0.000000 35 H 6.898727 7.436952 7.634096 5.190449 0.000000 36 H 2.786146 5.927978 4.925481 6.754253 6.026252 37 H 4.412241 5.332555 5.668874 4.680511 6.878568 38 H 8.594910 8.991686 9.471790 5.918557 2.702403 39 H 6.770229 7.798117 8.200393 5.675865 5.904113 40 H 7.654126 6.235431 7.363110 2.669528 4.425916 41 C 8.577607 7.225532 8.304579 3.749535 4.473831 42 Cl 8.430514 7.434853 8.231366 4.494496 3.476692 43 Cl 9.397824 8.429206 9.469880 4.715360 4.689142 44 Cl 9.757605 7.865028 9.117737 4.637340 6.128938 36 37 38 39 40 36 H 0.000000 37 H 5.131464 0.000000 38 H 7.726668 7.091529 0.000000 39 H 6.321066 3.203072 5.022052 0.000000 40 H 8.326303 6.656761 4.598546 6.411331 0.000000 41 C 9.058614 7.614426 4.435030 7.044391 1.087961 42 Cl 8.588361 8.208317 4.201511 7.618778 2.354619 43 Cl 9.566419 7.696795 3.580266 6.429947 2.341746 44 Cl 10.543386 8.895232 6.097517 8.562359 2.349632 41 42 43 44 41 C 0.000000 42 Cl 1.773689 0.000000 43 Cl 1.769872 2.907338 0.000000 44 Cl 1.763769 2.912757 2.912006 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.876004 -2.494883 -0.293607 2 6 0 -1.378938 1.273755 1.654656 3 6 0 0.203421 3.180364 -0.795666 4 6 0 -1.423573 -0.769280 0.260993 5 6 0 0.098235 -0.599072 0.079534 6 6 0 0.460450 0.872094 0.243066 7 6 0 -0.202922 1.706584 -0.876239 8 6 0 -1.715551 1.525775 -0.672654 9 6 0 -2.085740 0.056632 -0.850278 10 6 0 -3.575934 -0.206321 -0.942415 11 6 0 -1.768994 -0.205259 1.651102 12 7 0 -3.774359 -1.640009 -0.872927 13 7 0 -1.731571 -2.175323 0.194334 14 7 0 -3.298090 -3.803892 -0.243692 15 8 0 0.013395 1.381487 1.497331 16 8 0 -2.044686 1.985009 0.639629 17 8 0 -1.728532 1.828464 2.853326 18 8 0 0.814407 -1.386924 1.005082 19 8 0 0.137665 1.220299 -2.152757 20 8 0 -4.032036 0.287976 -2.180552 21 8 0 -3.132606 -0.388629 1.934070 22 8 0 1.539979 3.344533 -1.241528 23 1 0 0.067264 3.572434 0.210195 24 1 0 -0.424926 3.748266 -1.482299 25 1 0 0.352154 -0.897984 -0.940199 26 1 0 1.542271 0.998226 0.238596 27 1 0 -2.273183 2.153838 -1.365270 28 1 0 -1.668054 -0.272130 -1.803515 29 1 0 -4.110586 0.286328 -0.130233 30 1 0 -1.149544 -0.708925 2.396462 31 1 0 -4.728233 -1.954979 -0.908194 32 1 0 -2.570090 -4.444816 0.022574 33 1 0 -3.848947 -4.124100 -1.022760 34 1 0 0.356912 -2.236437 1.019452 35 1 0 0.976183 1.632984 -2.384200 36 1 0 -4.946064 0.556452 -2.094735 37 1 0 -3.327032 0.074105 2.750675 38 1 0 2.141600 3.194863 -0.511950 39 1 0 -1.615011 2.780887 2.795239 40 1 0 2.773308 -1.258701 0.443738 41 6 0 3.729450 -0.906100 0.062785 42 17 0 3.555351 -0.587360 -1.673322 43 17 0 4.131922 0.587493 0.922810 44 17 0 4.945434 -2.150087 0.353920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2515374 0.1173231 0.1036528 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3390.6879976533 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3390.6425938817 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69143 LenP2D= 141796. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.69D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999913 0.007535 0.003604 0.010194 Ang= 1.51 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26267043. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2955. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2955 2877. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2955. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2949 2926. Error on total polarization charges = 0.01172 SCF Done: E(RwB97XD) = -2614.95239597 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69143 LenP2D= 141796. 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 -0.000810560 -0.000154684 0.000271799 2 6 -0.000149549 0.000319391 -0.000592526 3 6 0.000093020 -0.000433882 0.000220829 4 6 0.000418937 -0.000682014 0.000511325 5 6 0.000498755 0.001186242 -0.001393049 6 6 -0.000242365 0.000774462 -0.000235898 7 6 -0.000287715 -0.000437732 -0.000851231 8 6 -0.000203859 0.000023986 0.000058987 9 6 -0.000324698 0.000178220 0.000294729 10 6 0.000367691 -0.000496844 0.000188587 11 6 0.000068526 -0.000225612 -0.000016795 12 7 -0.000035823 0.000358668 -0.000423487 13 7 0.000158179 0.000445261 -0.000068856 14 7 0.000317303 0.000002244 -0.000063827 15 8 -0.000035470 -0.000192500 0.000328311 16 8 0.000183066 -0.000011930 0.000147563 17 8 0.000170088 0.000046445 0.000129581 18 8 0.001092706 0.000067492 -0.000222081 19 8 -0.000176429 0.000019766 0.000346616 20 8 0.000033775 -0.000075998 0.000096610 21 8 -0.000086676 0.000274496 -0.000119119 22 8 0.000112628 0.000205383 -0.000059857 23 1 0.000026720 -0.000081952 -0.000158688 24 1 -0.000098905 0.000037559 0.000083536 25 1 0.000323128 -0.000224278 0.000112587 26 1 0.000414640 0.000518625 -0.000311979 27 1 0.000047410 -0.000061291 -0.000088567 28 1 0.000039674 -0.000050327 0.000062375 29 1 -0.000027375 0.000067822 -0.000237001 30 1 -0.000140910 0.000058227 -0.000069410 31 1 0.000030279 -0.000015277 -0.000026352 32 1 -0.000039906 -0.000051202 -0.000032251 33 1 -0.000089382 -0.000059371 0.000064820 34 1 -0.000545228 -0.000433070 0.000387701 35 1 0.000060373 -0.000114926 0.000177956 36 1 -0.000080700 -0.000010386 0.000027160 37 1 -0.000010956 -0.000001677 0.000025770 38 1 0.000164265 0.000185137 -0.000134033 39 1 0.000070484 0.000042085 0.000093458 40 1 -0.000831998 0.000654958 0.000779691 41 6 -0.000047614 0.001073045 0.000409007 42 17 0.000879049 -0.001051498 -0.000592066 43 17 -0.001289662 -0.001349253 0.000524515 44 17 -0.000014917 -0.000323812 0.000353562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393049 RMS 0.000406749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003641551 RMS 0.000497315 Search for a local minimum. Step number 14 out of a maximum of 264 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 12 13 14 DE= 1.56D-04 DEPred=-1.46D-04 R=-1.07D+00 Trust test=-1.07D+00 RLast= 4.63D-01 DXMaxT set to 1.04D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00194 0.00375 0.00563 0.00864 0.01022 Eigenvalues --- 0.01215 0.01388 0.01412 0.01446 0.01536 Eigenvalues --- 0.01562 0.01590 0.01617 0.01649 0.01664 Eigenvalues --- 0.01971 0.02122 0.02133 0.02283 0.02436 Eigenvalues --- 0.02935 0.03047 0.03689 0.03755 0.04136 Eigenvalues --- 0.04412 0.04422 0.04514 0.04844 0.04883 Eigenvalues --- 0.05023 0.05070 0.05336 0.05370 0.05474 Eigenvalues --- 0.05589 0.05795 0.05895 0.05946 0.06139 Eigenvalues --- 0.06248 0.06264 0.06472 0.06773 0.07045 Eigenvalues --- 0.07525 0.07577 0.07725 0.08130 0.08875 Eigenvalues --- 0.08973 0.09723 0.10073 0.10423 0.11111 Eigenvalues --- 0.11287 0.11355 0.11441 0.11836 0.12641 Eigenvalues --- 0.13578 0.13909 0.14634 0.15316 0.15365 Eigenvalues --- 0.15982 0.15998 0.16001 0.16003 0.16006 Eigenvalues --- 0.16023 0.16027 0.17310 0.18377 0.19416 Eigenvalues --- 0.21764 0.22260 0.22541 0.23984 0.25011 Eigenvalues --- 0.25132 0.25675 0.26501 0.26543 0.27088 Eigenvalues --- 0.27342 0.27900 0.29393 0.29688 0.29767 Eigenvalues --- 0.30444 0.32253 0.33493 0.34561 0.34608 Eigenvalues --- 0.34638 0.34760 0.34849 0.34965 0.35057 Eigenvalues --- 0.35795 0.36474 0.37287 0.39000 0.39036 Eigenvalues --- 0.40354 0.41382 0.42803 0.44109 0.44142 Eigenvalues --- 0.44690 0.45459 0.46570 0.46651 0.46762 Eigenvalues --- 0.47830 0.48328 0.49483 0.51696 0.54922 Eigenvalues --- 0.55313 0.55807 0.55998 0.56208 0.56323 Eigenvalues --- 0.68806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.09689277D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42864 0.45248 0.11888 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05096508 RMS(Int)= 0.00244528 Iteration 2 RMS(Cart)= 0.00335235 RMS(Int)= 0.00011672 Iteration 3 RMS(Cart)= 0.00001153 RMS(Int)= 0.00011650 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58655 0.00020 -0.00010 0.00146 0.00137 2.58793 R2 2.42735 -0.00042 -0.00008 -0.00091 -0.00098 2.42637 R3 2.60080 0.00018 0.00007 0.00113 0.00121 2.60200 R4 2.89050 -0.00013 -0.00007 0.00053 0.00048 2.89098 R5 2.65569 0.00016 0.00002 0.00194 0.00196 2.65764 R6 2.65867 -0.00021 0.00012 -0.00159 -0.00146 2.65720 R7 2.58190 -0.00025 0.00012 -0.00099 -0.00087 2.58103 R8 2.89297 -0.00028 0.00002 -0.00075 -0.00073 2.89224 R9 2.68057 -0.00033 0.00008 -0.00082 -0.00075 2.67982 R10 2.05626 0.00016 0.00001 0.00027 0.00029 2.05654 R11 2.06040 -0.00000 0.00009 -0.00019 -0.00009 2.06031 R12 2.91398 -0.00017 -0.00020 -0.00412 -0.00432 2.90966 R13 2.90030 0.00002 -0.00064 0.00368 0.00303 2.90332 R14 2.90910 -0.00009 0.00018 -0.00108 -0.00090 2.90819 R15 2.72295 -0.00027 0.00029 -0.00243 -0.00214 2.72081 R16 2.87975 0.00045 0.00029 0.00122 0.00150 2.88126 R17 2.66596 0.00186 -0.00143 0.00520 0.00377 2.66972 R18 2.06463 -0.00008 0.00027 -0.00138 -0.00111 2.06352 R19 2.92101 -0.00043 -0.00000 -0.00308 -0.00307 2.91793 R20 2.69411 0.00014 0.00023 -0.00032 -0.00010 2.69402 R21 2.05821 -0.00064 -0.00042 0.00285 0.00243 2.06064 R22 2.90440 -0.00023 0.00029 -0.00206 -0.00177 2.90262 R23 2.66040 0.00031 0.00021 0.00047 0.00068 2.66108 R24 2.88267 -0.00004 -0.00001 0.00069 0.00068 2.88334 R25 2.69994 -0.00023 -0.00009 0.00033 0.00025 2.70019 R26 2.05723 -0.00002 -0.00004 0.00006 0.00002 2.05725 R27 2.86486 0.00003 0.00015 0.00012 0.00026 2.86512 R28 2.06249 0.00001 0.00004 -0.00001 0.00003 2.06252 R29 2.73825 -0.00035 0.00007 -0.00197 -0.00191 2.73635 R30 2.66266 -0.00010 0.00014 0.00047 0.00061 2.66327 R31 2.05989 0.00018 0.00015 -0.00009 0.00007 2.05995 R32 2.65446 0.00001 0.00006 -0.00025 -0.00019 2.65428 R33 2.06401 -0.00008 -0.00019 0.00044 0.00025 2.06426 R34 1.89946 0.00003 0.00004 0.00007 0.00011 1.89957 R35 1.90072 0.00001 0.00005 0.00001 0.00006 1.90078 R36 1.90190 -0.00009 0.00007 -0.00026 -0.00019 1.90171 R37 1.81588 -0.00010 -0.00002 -0.00008 -0.00010 1.81578 R38 1.82354 -0.00043 0.00030 -0.00280 -0.00250 1.82104 R39 3.85839 0.00200 -0.00143 0.05197 0.05055 3.90894 R40 1.81943 0.00002 0.00003 -0.00012 -0.00009 1.81934 R41 1.80752 -0.00006 0.00013 -0.00063 -0.00050 1.80703 R42 1.81135 -0.00002 -0.00006 0.00017 0.00011 1.81146 R43 1.80924 -0.00025 -0.00011 -0.00020 -0.00030 1.80894 R44 2.05595 0.00059 -0.00077 -0.00185 -0.00263 2.05331 R45 3.35179 -0.00124 0.00114 -0.00621 -0.00507 3.34672 R46 3.34457 0.00117 -0.00135 -0.00015 -0.00149 3.34308 R47 3.33304 0.00047 0.00050 0.00129 0.00179 3.33483 A1 2.20206 0.00020 -0.00017 0.00208 0.00190 2.20396 A2 1.99117 -0.00003 -0.00001 -0.00127 -0.00128 1.98989 A3 2.08989 -0.00017 0.00017 -0.00079 -0.00062 2.08927 A4 1.90341 -0.00005 0.00038 -0.00182 -0.00144 1.90197 A5 1.94602 0.00009 -0.00006 -0.00028 -0.00034 1.94568 A6 1.90643 -0.00020 -0.00004 -0.00135 -0.00139 1.90503 A7 1.92762 -0.00005 0.00002 0.00142 0.00144 1.92907 A8 1.89716 0.00019 -0.00006 0.00035 0.00029 1.89745 A9 1.88244 0.00002 -0.00026 0.00171 0.00145 1.88390 A10 1.92300 -0.00008 0.00024 -0.00134 -0.00110 1.92190 A11 1.94155 0.00001 0.00004 -0.00006 -0.00002 1.94153 A12 1.89159 0.00006 -0.00035 0.00186 0.00150 1.89309 A13 1.94632 0.00017 0.00030 0.00013 0.00042 1.94674 A14 1.85957 -0.00016 -0.00010 -0.00099 -0.00108 1.85849 A15 1.89902 -0.00001 -0.00017 0.00046 0.00029 1.89931 A16 1.85583 -0.00009 0.00141 -0.01088 -0.00947 1.84636 A17 1.86217 0.00025 -0.00009 0.00336 0.00327 1.86544 A18 1.88937 -0.00006 -0.00089 0.00532 0.00442 1.89379 A19 1.93891 -0.00016 -0.00048 0.00126 0.00078 1.93969 A20 1.98165 -0.00001 -0.00028 -0.00002 -0.00030 1.98135 A21 1.92978 0.00009 0.00036 0.00087 0.00123 1.93101 A22 1.90552 -0.00024 0.00019 0.00178 0.00198 1.90750 A23 1.94137 -0.00041 -0.00105 0.01018 0.00916 1.95053 A24 1.88493 -0.00002 -0.00015 -0.00042 -0.00058 1.88436 A25 1.92631 0.00088 0.00152 -0.01267 -0.01116 1.91515 A26 1.88498 0.00011 -0.00063 0.00621 0.00556 1.89054 A27 1.91938 -0.00033 0.00009 -0.00486 -0.00478 1.91459 A28 1.91928 0.00028 -0.00131 0.00758 0.00626 1.92554 A29 1.94423 -0.00007 0.00057 -0.00435 -0.00378 1.94045 A30 1.92564 -0.00004 -0.00096 -0.00304 -0.00401 1.92164 A31 1.88557 -0.00006 -0.00016 0.00015 0.00001 1.88557 A32 1.93990 -0.00020 0.00026 0.00023 0.00050 1.94041 A33 1.84803 0.00007 0.00174 -0.00093 0.00079 1.84882 A34 1.94733 0.00018 0.00086 -0.00048 0.00040 1.94773 A35 1.94713 -0.00009 -0.00132 0.00428 0.00296 1.95009 A36 1.89235 0.00006 -0.00019 0.00147 0.00127 1.89361 A37 1.83687 0.00001 0.00061 -0.00298 -0.00239 1.83448 A38 1.94581 -0.00029 -0.00078 -0.00116 -0.00195 1.94386 A39 1.89396 0.00014 0.00082 -0.00121 -0.00039 1.89357 A40 1.91422 -0.00004 0.00086 -0.00106 -0.00020 1.91402 A41 1.88659 0.00009 -0.00039 -0.00069 -0.00108 1.88551 A42 1.93048 0.00005 -0.00021 0.00195 0.00175 1.93223 A43 1.93972 -0.00011 -0.00024 0.00033 0.00008 1.93980 A44 1.93611 0.00005 -0.00004 -0.00001 -0.00005 1.93607 A45 1.85555 -0.00005 -0.00003 -0.00049 -0.00051 1.85505 A46 1.90632 0.00016 -0.00068 0.00426 0.00358 1.90990 A47 1.95493 -0.00009 -0.00089 0.00319 0.00230 1.95723 A48 1.88092 -0.00005 0.00055 -0.00299 -0.00244 1.87848 A49 1.99618 -0.00014 0.00048 -0.00434 -0.00386 1.99232 A50 1.87437 0.00004 0.00001 0.00122 0.00123 1.87560 A51 1.84507 0.00008 0.00063 -0.00168 -0.00104 1.84403 A52 1.87896 0.00008 -0.00022 0.00319 0.00295 1.88190 A53 1.88677 -0.00012 0.00048 -0.00439 -0.00391 1.88287 A54 1.93741 0.00002 -0.00019 0.00123 0.00104 1.93845 A55 1.92294 -0.00006 0.00001 0.00021 0.00023 1.92317 A56 1.92226 0.00007 0.00004 0.00046 0.00049 1.92276 A57 1.91496 0.00001 -0.00011 -0.00071 -0.00082 1.91413 A58 1.87460 0.00002 -0.00010 0.00040 0.00028 1.87488 A59 1.95337 -0.00018 -0.00028 -0.00082 -0.00109 1.95228 A60 1.87515 0.00003 0.00021 -0.00132 -0.00111 1.87404 A61 1.93040 0.00002 -0.00009 -0.00021 -0.00030 1.93010 A62 1.89655 -0.00001 0.00011 0.00072 0.00083 1.89738 A63 1.93146 0.00012 0.00016 0.00122 0.00138 1.93284 A64 2.15122 -0.00021 -0.00007 -0.00090 -0.00098 2.15024 A65 2.02861 0.00011 -0.00074 0.00153 0.00080 2.02941 A66 2.02451 0.00009 0.00021 0.00023 0.00045 2.02496 A67 2.03843 -0.00004 -0.00025 0.00042 0.00016 2.03859 A68 1.97544 -0.00007 -0.00013 -0.00185 -0.00198 1.97346 A69 2.02906 -0.00000 -0.00049 -0.00013 -0.00063 2.02843 A70 1.98050 0.00003 -0.00014 -0.00073 -0.00088 1.97962 A71 1.96251 -0.00005 -0.00025 -0.00014 -0.00040 1.96212 A72 1.97268 0.00002 -0.00014 0.00072 0.00058 1.97325 A73 1.89562 -0.00014 -0.00042 0.00090 0.00048 1.89611 A74 1.83457 -0.00157 -0.00269 0.01718 0.01488 1.84945 A75 1.84585 0.00364 0.03439 0.01903 0.05340 1.89926 A76 2.11091 -0.00145 -0.01071 -0.00791 -0.01961 2.09130 A77 1.85522 0.00009 0.00002 -0.00111 -0.00108 1.85414 A78 1.90600 0.00002 -0.00050 0.00220 0.00171 1.90770 A79 1.88127 -0.00004 0.00005 -0.00014 -0.00008 1.88118 A80 1.91184 -0.00024 -0.00031 -0.00022 -0.00052 1.91132 A81 1.89095 -0.00185 -0.00265 -0.00259 -0.00546 1.88549 A82 1.87885 0.00253 0.00318 0.00160 0.00504 1.88389 A83 1.89601 -0.00025 -0.00064 -0.00362 -0.00433 1.89168 A84 1.92442 0.00039 -0.00045 0.01720 0.01698 1.94139 A85 1.93476 0.00118 -0.00154 0.01126 0.00918 1.94394 A86 1.93715 -0.00199 0.00207 -0.02399 -0.02162 1.91554 A87 2.85738 0.00316 0.02053 0.02477 0.04540 2.90278 A88 3.12724 0.00184 0.05488 0.04861 0.10351 3.23076 D1 -0.06671 0.00003 0.00137 -0.00036 0.00100 -0.06571 D2 -2.77467 0.00001 0.00288 -0.00272 0.00016 -2.77451 D3 3.06182 -0.00005 0.00072 0.00074 0.00145 3.06327 D4 0.35386 -0.00007 0.00223 -0.00162 0.00062 0.35447 D5 0.11789 0.00001 -0.00079 0.00649 0.00570 0.12359 D6 -3.00996 0.00010 -0.00011 0.00533 0.00522 -3.00474 D7 2.95353 0.00008 0.00043 0.00615 0.00657 2.96010 D8 0.61508 0.00012 0.00132 0.00945 0.01076 0.62584 D9 -0.20021 0.00001 -0.00018 0.00719 0.00701 -0.19320 D10 -2.53867 0.00005 0.00071 0.01049 0.01120 -2.52746 D11 -1.11995 0.00008 -0.00045 0.00274 0.00229 -1.11766 D12 3.04127 0.00016 -0.00010 0.00324 0.00314 3.04441 D13 0.91763 0.00010 -0.00027 0.00310 0.00284 0.92046 D14 1.01330 0.00005 -0.00020 0.00310 0.00290 1.01619 D15 -1.10867 0.00012 0.00015 0.00360 0.00375 -1.10492 D16 3.05087 0.00006 -0.00001 0.00347 0.00345 3.05432 D17 3.09209 0.00000 -0.00058 0.00418 0.00359 3.09568 D18 0.97013 0.00008 -0.00023 0.00467 0.00444 0.97457 D19 -1.15352 0.00002 -0.00040 0.00454 0.00414 -1.14938 D20 1.10518 0.00012 -0.00047 0.00606 0.00559 1.11077 D21 -1.03912 0.00007 -0.00067 0.00670 0.00604 -1.03308 D22 -3.10107 -0.00004 -0.00033 0.00358 0.00325 -3.09782 D23 -1.08801 -0.00008 0.00053 -0.00447 -0.00395 -1.09195 D24 1.03123 -0.00011 0.00099 -0.00600 -0.00501 1.02622 D25 3.10217 0.00010 0.00078 -0.00374 -0.00296 3.09921 D26 -2.98060 -0.00002 -0.00001 -0.00007 -0.00008 -2.98068 D27 1.22755 0.00005 -0.00041 0.00270 0.00229 1.22984 D28 -0.86277 -0.00001 -0.00026 -0.00018 -0.00044 -0.86320 D29 1.29090 0.00007 0.00021 0.00798 0.00820 1.29910 D30 -2.94318 0.00014 0.00068 0.00670 0.00738 -2.93580 D31 -0.85852 0.00029 0.00076 0.00875 0.00951 -0.84900 D32 -0.87682 -0.00009 -0.00038 0.00883 0.00846 -0.86836 D33 1.17229 -0.00003 0.00009 0.00755 0.00764 1.17993 D34 -3.02623 0.00012 0.00018 0.00960 0.00977 -3.01646 D35 -2.96385 -0.00013 0.00003 0.00712 0.00715 -2.95669 D36 -0.91474 -0.00006 0.00050 0.00585 0.00634 -0.90840 D37 1.16992 0.00009 0.00058 0.00789 0.00847 1.17839 D38 -1.50407 -0.00003 -0.00275 0.00236 -0.00039 -1.50446 D39 0.66089 0.00004 -0.00231 0.00139 -0.00091 0.65998 D40 2.73074 0.00003 -0.00240 0.00141 -0.00099 2.72974 D41 1.07446 -0.00012 0.00044 0.00039 0.00083 1.07529 D42 -3.07875 0.00056 0.00180 -0.00767 -0.00587 -3.08462 D43 -0.97100 -0.00011 0.00117 -0.00773 -0.00655 -0.97756 D44 -0.99627 -0.00001 0.00034 0.00272 0.00306 -0.99321 D45 1.13370 0.00066 0.00169 -0.00535 -0.00364 1.13007 D46 -3.04173 -0.00000 0.00106 -0.00541 -0.00432 -3.04605 D47 -3.07358 -0.00022 0.00043 -0.00294 -0.00253 -3.07611 D48 -0.94361 0.00046 0.00178 -0.01100 -0.00923 -0.95284 D49 1.16415 -0.00021 0.00116 -0.01107 -0.00992 1.15423 D50 -1.08301 -0.00020 0.00150 -0.00827 -0.00677 -1.08977 D51 2.97036 -0.00008 0.00206 -0.00829 -0.00623 2.96413 D52 0.94806 -0.00010 0.00145 -0.00620 -0.00475 0.94331 D53 0.93655 -0.00005 0.00195 -0.00982 -0.00786 0.92868 D54 -1.29327 0.00008 0.00251 -0.00984 -0.00733 -1.30060 D55 2.96762 0.00006 0.00190 -0.00775 -0.00585 2.96177 D56 3.12455 -0.00006 0.00183 -0.00764 -0.00582 3.11874 D57 0.89473 0.00007 0.00239 -0.00766 -0.00528 0.88945 D58 -1.12756 0.00005 0.00177 -0.00558 -0.00380 -1.13137 D59 1.06346 0.00007 0.00021 -0.00524 -0.00504 1.05843 D60 -3.08345 -0.00013 -0.00025 -0.00612 -0.00638 -3.08982 D61 -0.96003 0.00003 -0.00004 -0.00426 -0.00431 -0.96433 D62 -0.95217 0.00012 -0.00116 0.00513 0.00396 -0.94820 D63 1.18411 -0.00008 -0.00163 0.00425 0.00262 1.18673 D64 -2.97566 0.00008 -0.00141 0.00610 0.00469 -2.97097 D65 3.11428 0.00019 -0.00071 0.00352 0.00282 3.11710 D66 -1.03263 -0.00001 -0.00117 0.00264 0.00148 -1.03115 D67 1.09079 0.00015 -0.00096 0.00450 0.00355 1.09434 D68 -2.58743 0.00009 -0.00221 0.00849 0.00630 -2.58113 D69 -0.53115 -0.00008 -0.00122 -0.00153 -0.00274 -0.53388 D70 1.66173 -0.00022 -0.00179 0.00085 -0.00093 1.66079 D71 -1.11481 0.00001 -0.00004 -0.00123 -0.00126 -1.11606 D72 0.97513 0.00007 -0.00073 0.00116 0.00043 0.97556 D73 3.02242 0.00010 0.00117 -0.00461 -0.00342 3.01900 D74 3.02935 0.00010 0.00016 -0.00690 -0.00674 3.02261 D75 -1.16390 0.00017 -0.00053 -0.00450 -0.00505 -1.16895 D76 0.88339 0.00019 0.00137 -0.01027 -0.00890 0.87449 D77 0.93063 -0.00009 -0.00046 0.00270 0.00226 0.93289 D78 3.02056 -0.00002 -0.00115 0.00510 0.00395 3.02451 D79 -1.21534 0.00000 0.00075 -0.00067 0.00010 -1.21524 D80 0.74542 -0.00012 -0.00435 0.01086 0.00608 0.75150 D81 2.99735 -0.00066 0.00178 0.02242 0.02464 3.02199 D82 2.86329 -0.00010 -0.00378 0.01132 0.00707 2.87036 D83 -1.16796 -0.00064 0.00235 0.02288 0.02563 -1.14233 D84 -1.34196 0.00038 -0.00355 0.00806 0.00410 -1.33786 D85 0.90998 -0.00016 0.00258 0.01962 0.02266 0.93264 D86 -3.08320 -0.00006 -0.00056 -0.00440 -0.00496 -3.08816 D87 1.08541 -0.00005 0.00018 -0.00745 -0.00727 1.07814 D88 -0.96453 -0.00008 -0.00075 -0.00367 -0.00443 -0.96895 D89 1.07472 -0.00011 -0.00037 -0.00378 -0.00414 1.07058 D90 -1.03985 -0.00010 0.00037 -0.00683 -0.00645 -1.04631 D91 -3.08979 -0.00012 -0.00056 -0.00305 -0.00361 -3.09340 D92 -0.94564 -0.00005 -0.00251 -0.00287 -0.00538 -0.95102 D93 -3.06022 -0.00004 -0.00178 -0.00592 -0.00769 -3.06791 D94 1.17303 -0.00006 -0.00270 -0.00214 -0.00484 1.16819 D95 -1.03848 -0.00022 0.00114 -0.00643 -0.00528 -1.04376 D96 1.07131 0.00005 -0.00024 0.00038 0.00014 1.07145 D97 -3.13227 -0.00017 0.00091 0.00023 0.00115 -3.13111 D98 3.07830 0.00005 -0.00094 0.00710 0.00617 3.08447 D99 -1.08755 -0.00005 -0.00096 0.00645 0.00548 -1.08207 D100 0.93729 -0.00003 -0.00133 0.00653 0.00520 0.94249 D101 -1.09017 0.00021 -0.00025 0.00704 0.00680 -1.08338 D102 1.02716 0.00012 -0.00027 0.00639 0.00611 1.03327 D103 3.05200 0.00014 -0.00064 0.00647 0.00583 3.05784 D104 0.99460 -0.00005 -0.00043 0.00347 0.00305 0.99765 D105 3.11193 -0.00015 -0.00045 0.00282 0.00236 3.11429 D106 -1.14641 -0.00013 -0.00081 0.00290 0.00208 -1.14433 D107 0.65920 0.00015 -0.00112 0.00158 0.00047 0.65967 D108 -1.49113 0.00008 -0.00156 0.00193 0.00037 -1.49076 D109 2.77694 0.00015 -0.00234 0.00692 0.00458 2.78151 D110 1.13382 0.00002 -0.00193 0.00832 0.00639 1.14021 D111 -2.94292 -0.00008 -0.00330 0.01275 0.00944 -2.93348 D112 -0.90141 -0.00003 -0.00222 0.00895 0.00672 -0.89470 D113 -0.95122 -0.00001 -0.00185 0.00965 0.00781 -0.94341 D114 1.25522 -0.00011 -0.00322 0.01409 0.01086 1.26608 D115 -2.98646 -0.00006 -0.00214 0.01028 0.00814 -2.97832 D116 -3.01170 0.00009 -0.00163 0.01005 0.00842 -3.00328 D117 -0.80525 -0.00001 -0.00300 0.01448 0.01147 -0.79378 D118 1.23625 0.00004 -0.00193 0.01068 0.00875 1.24500 D119 -1.05412 0.00001 -0.00007 -0.00118 -0.00125 -1.05536 D120 1.04734 -0.00004 0.00059 -0.00272 -0.00214 1.04520 D121 -3.12724 -0.00007 0.00038 -0.00284 -0.00247 -3.12971 D122 -0.79010 -0.00006 -0.00173 0.01129 0.00956 -0.78054 D123 -2.86712 0.00003 -0.00188 0.01168 0.00980 -2.85731 D124 1.31499 0.00008 -0.00194 0.01461 0.01267 1.32766 D125 -2.97108 -0.00009 -0.00046 0.00633 0.00589 -2.96519 D126 1.23509 0.00000 -0.00061 0.00672 0.00613 1.24122 D127 -0.86599 0.00005 -0.00067 0.00965 0.00900 -0.85700 D128 1.25384 -0.00012 -0.00116 0.00837 0.00721 1.26105 D129 -0.82318 -0.00003 -0.00131 0.00876 0.00745 -0.81573 D130 -2.92426 0.00002 -0.00136 0.01169 0.01032 -2.91394 D131 0.41602 0.00001 0.00010 -0.00862 -0.00852 0.40750 D132 3.12491 0.00004 -0.00163 -0.00597 -0.00760 3.11730 D133 2.46975 -0.00012 0.00055 -0.01192 -0.01137 2.45839 D134 -1.10454 -0.00010 -0.00118 -0.00927 -0.01045 -1.11499 D135 -1.69858 -0.00010 0.00044 -0.01237 -0.01192 -1.71049 D136 1.01032 -0.00008 -0.00128 -0.00972 -0.01100 0.99932 D137 -2.63066 0.00004 -0.00180 0.00553 0.00372 -2.62694 D138 1.60363 0.00005 -0.00182 0.00414 0.00232 1.60595 D139 -0.51558 0.00000 -0.00181 0.00389 0.00209 -0.51350 D140 -0.92576 -0.00003 -0.00133 -0.00232 -0.00366 -0.92941 D141 -3.01528 0.00005 -0.00096 -0.00214 -0.00309 -3.01837 D142 1.16519 -0.00003 -0.00114 -0.00371 -0.00485 1.16034 D143 -0.50165 -0.00052 0.08217 -0.01662 0.06619 -0.43546 D144 1.49308 0.00101 0.08730 0.00872 0.09636 1.58944 D145 -2.65925 0.00101 0.12252 -0.00345 0.11906 -2.54020 D146 1.55751 -0.00042 0.09046 0.01048 0.10096 1.65847 D147 -2.73095 0.00111 0.09559 0.03582 0.13113 -2.59982 D148 -0.60010 0.00111 0.13081 0.02365 0.15383 -0.44627 Item Value Threshold Converged? Maximum Force 0.003642 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.523345 0.001800 NO RMS Displacement 0.051104 0.001200 NO Predicted change in Energy=-5.913977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987897 0.117907 0.761742 2 6 0 -0.758684 -1.345809 -1.249301 3 6 0 -3.342815 0.832880 -0.420112 4 6 0 0.760525 -0.481883 0.501210 5 6 0 -0.367270 -0.742690 1.516500 6 6 0 -1.712144 -0.689736 0.800117 7 6 0 -1.966163 0.726671 0.240189 8 6 0 -0.832065 0.968272 -0.767160 9 6 0 0.511897 0.932164 -0.045685 10 6 0 1.675675 1.436345 -0.876433 11 6 0 0.616688 -1.539049 -0.607878 12 7 0 2.897110 1.122009 -0.165076 13 7 0 2.024548 -0.623010 1.175992 14 7 0 4.259761 -0.079912 1.250760 15 8 0 -1.752057 -1.608643 -0.289098 16 8 0 -0.906572 -0.047692 -1.769136 17 8 0 -0.900601 -2.230481 -2.280171 18 8 0 -0.216785 -1.993080 2.156626 19 8 0 -1.879777 1.701826 1.252410 20 8 0 1.537523 2.832285 -1.012484 21 8 0 1.653796 -1.414048 -1.546832 22 8 0 -4.356796 0.876056 0.570338 23 1 0 -3.506283 0.019210 -1.124074 24 1 0 -3.395563 1.779583 -0.958314 25 1 0 -0.342688 0.056731 2.259953 26 1 0 -2.510119 -0.994298 1.478016 27 1 0 -0.971060 1.916736 -1.283157 28 1 0 0.443903 1.609350 0.807564 29 1 0 1.684319 0.970666 -1.862000 30 1 0 0.626689 -2.530813 -0.150104 31 1 0 3.753307 1.385409 -0.621135 32 1 0 4.285530 -0.698874 2.043196 33 1 0 4.823986 0.744960 1.368917 34 1 0 0.719302 -2.069477 2.372335 35 1 0 -2.749329 1.740448 1.663849 36 1 0 1.926637 3.109189 -1.840918 37 1 0 1.465586 -2.011731 -2.272252 38 1 0 -4.602825 -0.016072 0.815090 39 1 0 -1.698722 -2.009018 -2.767231 40 1 0 -1.633948 -2.150385 3.655187 41 6 0 -2.478186 -2.005903 4.323779 42 17 0 -2.699221 -0.264590 4.559240 43 17 0 -3.901936 -2.736252 3.569338 44 17 0 -2.126622 -2.821745 5.848580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.497069 0.000000 3 C 6.479652 3.480226 0.000000 4 C 2.321381 2.473592 4.406227 0.000000 5 C 3.545057 2.857729 3.884168 1.539725 0.000000 6 C 4.769083 2.353643 2.542913 2.499328 1.524695 7 C 5.018498 2.823431 1.530506 2.993921 2.518819 8 C 4.201520 2.364913 2.538236 2.499611 2.891112 9 C 2.728650 2.872669 3.874127 1.536372 2.453261 10 C 2.478673 3.715578 5.075199 2.532785 3.827263 11 C 3.200624 1.529842 4.619412 1.538950 2.472922 12 N 1.369472 4.542081 6.251824 2.753434 4.118370 13 N 1.283980 3.761764 5.785824 1.439792 2.418897 14 N 1.376920 5.747834 7.837357 3.601119 4.681806 15 O 5.152903 1.406365 2.916970 2.864829 2.434686 16 O 4.647543 1.406132 2.920711 2.849949 3.401364 17 O 5.467045 1.365825 4.336866 3.681442 4.112502 18 O 4.083131 3.508982 4.939402 2.445251 1.412757 19 O 5.142355 4.099206 2.385975 3.507718 2.886708 20 O 3.552367 4.773376 5.307186 3.725413 4.775399 21 O 3.075098 2.431716 5.593237 2.421021 3.730875 22 O 7.386200 4.603714 1.418102 5.294880 4.408161 23 H 6.763167 3.070547 1.088275 4.593288 4.172113 24 H 6.816768 4.099497 1.090270 4.951516 4.653722 25 H 3.652558 3.801978 4.097063 2.144845 1.091970 26 H 5.654930 3.260267 2.763124 3.451642 2.157914 27 H 4.805283 3.269625 2.746782 3.454812 3.908348 28 H 2.949307 3.796035 4.055778 2.137138 2.587022 29 H 3.051316 3.421947 5.231645 2.923706 4.308000 30 H 3.663671 2.128786 5.210019 2.154121 2.638732 31 H 2.026022 5.311517 7.120439 3.701781 5.106608 32 H 1.998276 6.058313 8.161238 3.853630 4.682720 33 H 2.032998 6.510960 8.360921 4.332410 5.402224 34 H 3.539093 3.977988 5.720335 2.454233 1.916626 35 H 6.030108 4.687653 2.349213 4.313880 3.444110 36 H 4.104617 5.235262 5.913324 4.443105 5.601003 37 H 4.007232 2.537175 5.885827 3.244940 4.395960 38 H 7.592092 4.561506 1.958078 5.392683 4.354295 39 H 6.240341 1.904633 4.035888 4.366090 4.661191 40 H 5.905814 5.046527 5.331807 4.297089 2.856583 41 C 6.861250 5.869552 5.595603 5.236785 3.732625 42 Cl 6.849132 6.218832 5.139319 5.337103 3.863268 43 Cl 7.968603 5.918839 5.382104 6.019480 4.547780 44 Cl 7.789466 7.377639 7.357440 6.511907 5.117100 6 7 8 9 10 6 C 0.000000 7 C 1.544103 0.000000 8 C 2.445381 1.536002 0.000000 9 C 2.879635 2.502944 1.525799 0.000000 10 C 4.336860 3.874721 2.553388 1.516154 0.000000 11 C 2.850832 3.538902 2.900157 2.536520 3.169629 12 N 5.045715 4.896117 3.780593 2.395734 1.448012 13 N 3.756142 4.315454 3.803716 2.489814 2.928328 14 N 6.019852 6.358770 5.576503 4.092866 3.674437 15 O 1.425613 2.404096 2.777664 3.411808 4.622366 16 O 2.768074 2.399950 1.428877 2.437715 3.109226 17 O 3.538456 4.028943 3.539197 4.121941 4.696094 18 O 2.403106 3.759002 4.206744 3.733389 4.953969 19 O 2.439721 1.408184 2.390495 2.827991 4.152552 20 O 5.123523 4.275349 3.024843 2.365813 1.409342 21 O 4.166815 4.569488 3.530274 3.010330 2.928251 22 O 3.081994 2.417941 3.771092 4.907830 6.228786 23 H 2.724711 2.175703 2.859991 4.259363 5.377945 24 H 3.467494 2.142012 2.695606 4.101128 5.083500 25 H 2.136292 2.676553 3.199033 2.610108 3.976687 26 H 1.090444 2.188570 3.421749 3.894290 5.382595 27 H 3.418030 2.174182 1.088649 2.167921 2.720553 28 H 3.151887 2.628584 2.125755 1.091439 2.093571 29 H 4.623826 4.219568 2.744243 2.162188 1.090080 30 H 3.124520 4.181676 3.840874 3.466452 4.167286 31 H 6.016423 5.821354 4.606622 3.323149 2.093879 32 H 6.125147 6.660832 6.071841 4.611292 4.460351 33 H 6.715868 6.883349 6.050092 4.542055 3.928292 34 H 3.207411 4.424502 4.635848 3.860011 4.874416 35 H 2.779852 1.915176 3.190919 3.769804 5.111376 36 H 5.886223 5.016103 3.653344 3.156548 1.947208 37 H 4.613577 5.058469 4.052766 3.812301 3.725812 38 H 2.968179 2.798958 4.206077 5.272614 6.662607 39 H 3.803506 4.074321 3.689936 4.576483 5.179981 40 H 3.207964 4.477726 5.470484 5.272875 6.659866 41 C 3.838660 4.940125 6.121527 6.055167 7.493053 42 Cl 3.909741 4.491567 5.777262 5.740107 7.181882 43 Cl 4.080687 5.179024 6.477100 6.782889 8.263486 44 Cl 5.495838 6.638604 7.733571 7.469670 8.821258 11 12 13 14 15 11 C 0.000000 12 N 3.532369 0.000000 13 N 2.450181 2.367471 0.000000 14 N 4.342303 2.303480 2.301461 0.000000 15 O 2.391112 5.393199 4.169018 6.391411 0.000000 16 O 2.427548 4.290595 4.194787 5.984297 2.311261 17 O 2.361527 5.489575 4.804740 6.612243 2.253005 18 O 2.922893 4.978998 2.803981 4.951795 2.913145 19 O 4.494027 5.016384 4.544718 6.392849 3.654007 20 O 4.485555 2.343421 4.118943 4.584075 5.573730 21 O 1.404583 3.144307 2.859540 4.049382 3.635876 22 O 5.653005 7.295237 6.582976 8.696085 3.700949 23 H 4.437738 6.568051 6.024354 8.121644 2.534640 24 H 5.218648 6.376470 6.301216 8.181792 3.824793 25 H 3.419264 4.184719 2.690878 4.713775 3.355212 26 H 3.797977 6.034620 4.559855 6.835132 2.018605 27 H 3.862563 4.104198 4.633724 6.145635 3.745184 28 H 3.456262 2.683609 2.760002 4.196522 4.047270 29 H 3.001887 2.091248 3.447456 4.174432 4.575537 30 H 1.092361 4.300947 2.711503 4.600929 2.555024 31 H 4.288474 1.005208 3.201878 2.430566 6.275638 32 H 4.603747 3.181161 2.422774 1.005849 6.536033 33 H 5.179360 2.491617 3.121765 1.006342 7.178635 34 H 3.028787 4.622432 2.286300 4.213211 3.661039 35 H 5.219762 5.967387 5.349191 7.253392 4.003119 36 H 4.984222 2.774734 4.800067 5.017201 6.180524 37 H 1.927225 4.038537 3.759171 4.893971 3.801132 38 H 5.620286 7.648855 6.664886 8.873518 3.447085 39 H 3.200750 6.139724 5.597568 7.441049 2.510834 40 H 4.859302 6.770042 4.675883 6.693575 3.983066 41 C 5.841014 7.669906 5.665296 7.651982 4.686546 42 Cl 6.270455 7.453907 5.821411 7.707631 5.119568 43 Cl 6.269003 8.663663 6.731799 8.890740 4.558620 44 Cl 7.131403 8.772408 6.625687 8.333276 6.267615 16 17 18 19 20 16 O 0.000000 17 O 2.241821 0.000000 18 O 4.435307 4.495456 0.000000 19 O 3.624594 5.375961 4.151563 0.000000 20 O 3.852322 5.760476 6.033655 4.252719 0.000000 21 O 2.910641 2.780161 4.189266 5.480015 4.281401 22 O 4.269718 5.451720 5.280903 2.698655 6.408989 23 H 2.679381 3.631425 5.062914 3.335325 5.776315 24 H 3.192404 4.904361 5.834420 2.681595 5.044448 25 H 4.069696 5.114228 2.056271 2.466602 4.684841 26 H 3.743184 4.271143 2.591805 2.778006 6.101535 27 H 2.024675 4.265959 5.261909 2.702046 2.684117 28 H 3.347978 5.107456 3.903073 2.367684 2.450337 29 H 2.785389 4.135701 5.342971 4.789251 2.051549 30 H 3.337371 2.638181 2.514281 5.115139 5.507825 31 H 5.008608 6.122575 5.906927 5.944908 2.675127 32 H 6.474244 6.923386 4.686009 6.663311 5.418285 33 H 6.581411 7.412152 5.790227 6.772711 4.563863 34 H 4.887010 4.929079 0.963653 4.715101 6.012799 35 H 4.287025 5.894180 4.538263 0.962753 5.170296 36 H 4.242419 6.057912 6.826988 5.102758 0.956237 37 H 3.120530 2.376290 4.737687 6.115979 5.005665 38 H 4.510157 5.309492 4.994559 3.249217 7.011208 39 H 2.338909 0.960869 5.142057 5.473633 6.081992 40 H 5.862907 5.981027 2.068522 4.546790 7.528107 41 C 6.590006 6.793479 3.132196 4.851666 8.246799 42 Cl 6.580956 7.340115 3.862993 3.933625 7.654067 43 Cl 6.685797 6.593980 4.016018 5.399428 9.032686 44 Cl 8.198384 8.241924 4.238477 6.453558 9.616040 21 22 23 24 25 21 O 0.000000 22 O 6.771573 0.000000 23 H 5.372092 2.080526 0.000000 24 H 6.003471 2.019184 1.771623 0.000000 25 H 4.543209 4.431609 4.632643 4.758730 0.000000 26 H 5.163727 2.780705 2.964863 3.796595 2.532557 27 H 4.248943 3.997707 3.170688 2.450010 4.050691 28 H 4.018452 4.862171 4.675868 4.229516 2.266889 29 H 2.405644 6.513086 5.328429 5.222663 4.683431 30 H 2.062271 6.079549 4.953049 5.950734 3.666531 31 H 3.619644 8.212967 7.404127 7.167665 5.181046 32 H 4.508415 8.907273 8.441540 8.611098 4.694499 33 H 4.817989 9.216381 8.725543 8.605083 5.287923 34 H 4.082001 6.139229 5.868821 6.545273 2.379330 35 H 6.296572 2.127649 3.362760 2.700905 2.997026 36 H 4.540991 7.091020 6.291141 5.556317 5.593253 37 H 0.958583 7.093642 5.492041 6.303274 5.299931 38 H 6.832153 0.957250 2.228005 2.797645 4.499078 39 H 3.617007 5.150571 3.175052 4.528239 5.601672 40 H 6.197778 5.107792 5.572622 6.311286 2.912970 41 C 7.203308 5.091482 5.902302 6.562925 3.615825 42 Cl 7.586443 4.467658 5.747342 5.925110 3.308053 43 Cl 7.667436 4.716956 5.456852 6.414734 4.709936 44 Cl 8.424090 6.819623 7.654567 8.313618 4.934196 26 27 28 29 30 26 H 0.000000 27 H 4.297313 0.000000 28 H 3.994338 2.543172 0.000000 29 H 5.710526 2.877699 3.012163 0.000000 30 H 3.853727 4.859763 4.253409 4.038505 0.000000 31 H 7.021393 4.800024 3.611577 2.447952 5.033330 32 H 6.825507 6.748169 4.648955 4.980383 4.642594 33 H 7.538304 6.479902 4.499713 4.510795 5.536733 34 H 3.519230 5.666554 4.007259 5.301256 2.565951 35 H 2.751471 3.446470 3.308646 5.716766 5.738605 36 H 6.894834 3.182718 3.385628 2.152311 6.029788 37 H 5.559308 4.727410 4.862235 3.018417 2.340236 38 H 2.403293 4.618236 5.302030 6.904249 5.882460 39 H 4.439611 4.259520 5.519293 4.598144 3.539656 40 H 2.616159 6.431806 5.153837 7.154803 4.442459 41 C 3.020386 7.006872 5.828587 8.028093 5.470960 42 Cl 3.172093 6.471346 5.240797 7.872331 6.194785 43 Cl 3.056990 7.333965 6.737802 8.628263 5.863864 44 Cl 4.752732 8.640035 7.187075 9.399931 6.606782 31 32 33 34 35 31 H 0.000000 32 H 3.424348 0.000000 33 H 2.348795 1.682035 0.000000 34 H 5.486555 3.834692 5.077040 0.000000 35 H 6.901556 7.455430 7.644153 5.200854 0.000000 36 H 2.792134 5.928917 4.928210 6.784375 6.001791 37 H 4.415928 5.319659 5.668890 4.704514 6.880206 38 H 8.593710 8.998740 9.473683 5.913250 2.690949 39 H 6.771446 7.788964 8.199868 5.680284 5.898876 40 H 7.733777 6.304413 7.437404 2.681426 4.510885 41 C 8.647814 7.256531 8.343871 3.746480 4.602597 42 Cl 8.437648 7.436789 8.233833 4.441450 3.522212 43 Cl 9.651473 8.574067 9.648959 4.820089 5.000024 44 Cl 9.702110 7.752627 9.005538 4.555159 6.222005 36 37 38 39 40 36 H 0.000000 37 H 5.159694 0.000000 38 H 7.710740 7.095065 0.000000 39 H 6.340136 3.202789 5.023811 0.000000 40 H 8.399289 6.690356 4.629867 6.424300 0.000000 41 C 9.141670 7.685115 4.558993 7.133722 1.086567 42 Cl 8.587373 8.189468 4.207627 7.597447 2.346986 43 Cl 9.869768 7.966141 3.934020 6.747973 2.344009 44 Cl 10.522988 8.916725 6.272113 8.664631 2.346151 41 42 43 44 41 C 0.000000 42 Cl 1.771008 0.000000 43 Cl 1.769083 2.921565 0.000000 44 Cl 1.764714 2.920499 2.890328 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.834935 -2.535858 -0.295711 2 6 0 -1.424610 1.256169 1.667742 3 6 0 0.081714 3.230755 -0.770284 4 6 0 -1.423354 -0.779575 0.262607 5 6 0 0.088087 -0.562636 0.064522 6 6 0 0.410942 0.917827 0.233898 7 6 0 -0.283517 1.747657 -0.867629 8 6 0 -1.787095 1.517040 -0.654620 9 6 0 -2.111232 0.037830 -0.841527 10 6 0 -3.593727 -0.265083 -0.937300 11 6 0 -1.774193 -0.233163 1.657854 12 7 0 -3.757827 -1.702144 -0.868986 13 7 0 -1.696181 -2.191263 0.187090 14 7 0 -3.225595 -3.855304 -0.247172 15 8 0 -0.036013 1.401076 1.498443 16 8 0 -2.119214 1.954754 0.664392 17 8 0 -1.777244 1.791178 2.873931 18 8 0 0.850598 -1.324575 0.977708 19 8 0 0.061580 1.285993 -2.152446 20 8 0 -4.054957 0.218715 -2.178046 21 8 0 -3.130661 -0.453837 1.947938 22 8 0 1.405559 3.438526 -1.234264 23 1 0 -0.049364 3.603357 0.243781 24 1 0 -0.571936 3.791957 -1.438478 25 1 0 0.339070 -0.853928 -0.957513 26 1 0 1.490636 1.069932 0.219986 27 1 0 -2.371359 2.132362 -1.336655 28 1 0 -1.684840 -0.272732 -1.797027 29 1 0 -4.144759 0.214946 -0.128467 30 1 0 -1.135884 -0.722966 2.396709 31 1 0 -4.704078 -2.039922 -0.899959 32 1 0 -2.481459 -4.477137 0.019882 33 1 0 -3.764218 -4.188597 -1.029173 34 1 0 0.438772 -2.195366 1.005092 35 1 0 0.886907 1.724630 -2.383373 36 1 0 -4.974809 0.467473 -2.098160 37 1 0 -3.331273 -0.003525 2.770042 38 1 0 2.022180 3.295064 -0.516264 39 1 0 -1.690933 2.746808 2.823031 40 1 0 2.852065 -1.148186 0.485977 41 6 0 3.808885 -0.859507 0.059611 42 17 0 3.550472 -0.458879 -1.646023 43 17 0 4.408120 0.538810 0.962539 44 17 0 4.929262 -2.210906 0.240415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2481856 0.1151791 0.1013613 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3373.7637902259 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3373.7189003268 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68957 LenP2D= 141306. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.71D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.006429 -0.003123 -0.005952 Ang= -1.07 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26748588. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 6.09D-15 for 2973 2659. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2146 1019. Error on total polarization charges = 0.01176 SCF Done: E(RwB97XD) = -2614.95260796 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68957 LenP2D= 141306. 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 0.000018671 0.000370024 0.000154274 2 6 0.000276299 0.000051403 0.000265323 3 6 0.000057972 -0.000119835 0.000000468 4 6 -0.000386434 0.000199843 -0.000252474 5 6 -0.000239808 -0.000955968 0.000938045 6 6 -0.000627122 -0.000541383 0.000461921 7 6 0.000288071 -0.000047384 0.000003305 8 6 -0.000038442 -0.000235931 0.000003274 9 6 0.000485502 -0.000065212 -0.000229625 10 6 0.000109867 -0.000231538 0.000215803 11 6 -0.000111347 -0.000139725 -0.000085639 12 7 -0.000127621 -0.000214422 -0.000010148 13 7 0.000207388 0.000131900 0.000032787 14 7 0.000000956 -0.000101781 -0.000098920 15 8 -0.000127348 0.000043391 -0.000264427 16 8 -0.000047999 0.000091479 -0.000057537 17 8 -0.000047806 0.000023366 -0.000088986 18 8 0.000196937 -0.000045125 -0.000875619 19 8 -0.000195070 -0.000085069 0.000136663 20 8 -0.000005841 0.000120961 0.000071071 21 8 -0.000018669 0.000295498 -0.000050125 22 8 -0.000185942 0.000076257 0.000103980 23 1 0.000045523 0.000027435 -0.000083128 24 1 0.000073602 0.000042147 -0.000001018 25 1 -0.000009202 0.000178954 0.000042255 26 1 0.000324122 0.000252509 0.000069833 27 1 -0.000026001 -0.000052216 0.000033914 28 1 -0.000043629 0.000027708 -0.000081560 29 1 -0.000033504 -0.000088711 -0.000267119 30 1 0.000028361 0.000095593 -0.000017881 31 1 0.000044385 -0.000125515 0.000067047 32 1 -0.000000278 -0.000014607 0.000025720 33 1 -0.000021704 0.000071298 0.000013738 34 1 0.000021514 0.000680916 -0.000037454 35 1 -0.000030038 0.000069783 0.000098701 36 1 0.000110055 -0.000057156 -0.000195077 37 1 0.000017738 0.000068696 0.000065951 38 1 -0.000014138 0.000024448 -0.000050610 39 1 0.000006620 0.000049314 0.000044852 40 1 -0.000052388 0.000971382 0.000111125 41 6 -0.000078897 -0.002080752 0.000270422 42 17 -0.000093372 -0.001337781 -0.000346253 43 17 -0.001118201 0.001580625 -0.001935643 44 17 0.001367219 0.000995182 0.001798772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080752 RMS 0.000452219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003637675 RMS 0.000385158 Search for a local minimum. Step number 15 out of a maximum of 264 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 12 13 14 15 DE= -2.12D-04 DEPred=-5.91D-04 R= 3.58D-01 Trust test= 3.58D-01 RLast= 3.26D-01 DXMaxT set to 1.04D+00 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00181 0.00375 0.00564 0.00929 0.01062 Eigenvalues --- 0.01261 0.01364 0.01445 0.01468 0.01549 Eigenvalues --- 0.01564 0.01587 0.01619 0.01648 0.01680 Eigenvalues --- 0.01980 0.02133 0.02139 0.02434 0.02629 Eigenvalues --- 0.02990 0.03085 0.03715 0.03789 0.04142 Eigenvalues --- 0.04404 0.04450 0.04516 0.04838 0.04886 Eigenvalues --- 0.05024 0.05073 0.05338 0.05374 0.05482 Eigenvalues --- 0.05579 0.05797 0.05900 0.05947 0.06150 Eigenvalues --- 0.06255 0.06266 0.06554 0.06851 0.07066 Eigenvalues --- 0.07555 0.07704 0.08141 0.08308 0.08955 Eigenvalues --- 0.09054 0.10080 0.10429 0.10779 0.11088 Eigenvalues --- 0.11361 0.11426 0.11794 0.12226 0.12677 Eigenvalues --- 0.13698 0.13919 0.15205 0.15315 0.15662 Eigenvalues --- 0.15985 0.15998 0.16001 0.16003 0.16007 Eigenvalues --- 0.16024 0.16112 0.17339 0.18396 0.19312 Eigenvalues --- 0.21888 0.22266 0.22695 0.23979 0.25036 Eigenvalues --- 0.25148 0.25659 0.26496 0.26541 0.27089 Eigenvalues --- 0.27342 0.27769 0.29394 0.29711 0.29780 Eigenvalues --- 0.30466 0.32763 0.34299 0.34572 0.34635 Eigenvalues --- 0.34667 0.34761 0.34905 0.34972 0.35061 Eigenvalues --- 0.35872 0.36433 0.37260 0.38983 0.39031 Eigenvalues --- 0.40339 0.41293 0.42775 0.44134 0.44201 Eigenvalues --- 0.44675 0.45272 0.46565 0.46652 0.46764 Eigenvalues --- 0.47715 0.48312 0.49483 0.51653 0.54922 Eigenvalues --- 0.55310 0.55809 0.55991 0.56208 0.56319 Eigenvalues --- 0.68799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.60961959D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39880 0.17582 0.49717 0.11451 -0.87290 RFO-DIIS coefs: 0.77157 -1.27909 1.19413 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02154587 RMS(Int)= 0.00090543 Iteration 2 RMS(Cart)= 0.00052581 RMS(Int)= 0.00075942 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00075942 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58793 -0.00037 -0.00050 -0.00007 -0.00057 2.58735 R2 2.42637 -0.00019 0.00018 -0.00006 0.00012 2.42649 R3 2.60200 -0.00003 -0.00033 0.00005 -0.00028 2.60172 R4 2.89098 -0.00009 -0.00025 -0.00002 -0.00029 2.89069 R5 2.65764 0.00006 -0.00046 0.00005 -0.00041 2.65724 R6 2.65720 -0.00021 0.00068 -0.00015 0.00052 2.65773 R7 2.58103 -0.00001 0.00031 -0.00001 0.00030 2.58134 R8 2.89224 0.00006 0.00011 0.00002 0.00015 2.89239 R9 2.67982 0.00018 0.00017 0.00010 0.00027 2.68009 R10 2.05654 0.00003 -0.00000 0.00000 -0.00000 2.05654 R11 2.06031 0.00003 0.00011 0.00001 0.00012 2.06043 R12 2.90966 0.00023 0.00157 -0.00029 0.00128 2.91094 R13 2.90332 -0.00030 -0.00173 0.00011 -0.00161 2.90172 R14 2.90819 -0.00011 0.00049 -0.00006 0.00043 2.90863 R15 2.72081 0.00021 0.00100 -0.00003 0.00097 2.72178 R16 2.88126 -0.00001 -0.00027 -0.00003 -0.00029 2.88097 R17 2.66972 -0.00114 -0.00193 -0.00030 -0.00225 2.66747 R18 2.06352 0.00016 0.00042 0.00012 0.00054 2.06406 R19 2.91793 0.00012 0.00085 -0.00001 0.00081 2.91874 R20 2.69402 0.00012 0.00005 0.00022 0.00028 2.69430 R21 2.06064 -0.00026 -0.00077 -0.00059 -0.00136 2.05928 R22 2.90262 0.00032 0.00094 -0.00008 0.00085 2.90348 R23 2.66108 0.00015 -0.00001 0.00007 0.00006 2.66114 R24 2.88334 0.00002 0.00006 -0.00028 -0.00020 2.88315 R25 2.70019 -0.00027 -0.00032 0.00003 -0.00030 2.69988 R26 2.05725 -0.00006 -0.00003 -0.00005 -0.00008 2.05717 R27 2.86512 0.00020 0.00007 0.00019 0.00026 2.86538 R28 2.06252 -0.00004 0.00006 -0.00002 0.00003 2.06256 R29 2.73635 -0.00003 0.00069 -0.00016 0.00053 2.73687 R30 2.66327 0.00006 -0.00029 0.00019 -0.00010 2.66317 R31 2.05995 0.00028 0.00021 0.00004 0.00025 2.06020 R32 2.65428 0.00002 0.00018 -0.00004 0.00014 2.65442 R33 2.06426 -0.00009 -0.00038 0.00004 -0.00033 2.06393 R34 1.89957 -0.00003 0.00004 -0.00003 0.00000 1.89957 R35 1.90078 0.00003 0.00001 0.00002 0.00003 1.90081 R36 1.90171 0.00005 0.00008 0.00001 0.00009 1.90180 R37 1.81578 -0.00002 0.00001 -0.00002 -0.00001 1.81577 R38 1.82104 -0.00004 0.00115 -0.00028 0.00087 1.82191 R39 3.90894 -0.00012 -0.02124 0.00692 -0.01440 3.89454 R40 1.81934 0.00007 0.00005 0.00002 0.00007 1.81941 R41 1.80703 0.00020 0.00025 0.00005 0.00029 1.80732 R42 1.81146 -0.00010 -0.00009 -0.00002 -0.00011 1.81135 R43 1.80894 -0.00003 -0.00001 -0.00005 -0.00006 1.80888 R44 2.05331 -0.00026 0.00051 0.00026 0.00093 2.05424 R45 3.34672 -0.00135 0.00405 -0.00268 0.00137 3.34809 R46 3.34308 0.00107 -0.00105 0.00192 0.00087 3.34395 R47 3.33483 0.00137 0.00028 0.00085 0.00114 3.33596 A1 2.20396 -0.00008 -0.00070 0.00003 -0.00067 2.20329 A2 1.98989 0.00002 0.00045 -0.00000 0.00044 1.99033 A3 2.08927 0.00005 0.00024 -0.00003 0.00021 2.08948 A4 1.90197 0.00003 0.00110 -0.00007 0.00103 1.90300 A5 1.94568 -0.00005 -0.00029 0.00014 -0.00015 1.94553 A6 1.90503 0.00015 0.00018 0.00013 0.00030 1.90534 A7 1.92907 0.00007 -0.00009 -0.00016 -0.00025 1.92882 A8 1.89745 -0.00006 -0.00012 -0.00002 -0.00014 1.89731 A9 1.88390 -0.00014 -0.00079 -0.00001 -0.00081 1.88309 A10 1.92190 0.00027 0.00057 0.00030 0.00087 1.92277 A11 1.94153 -0.00005 -0.00006 0.00025 0.00019 1.94172 A12 1.89309 -0.00017 -0.00080 -0.00047 -0.00127 1.89182 A13 1.94674 -0.00003 0.00020 0.00044 0.00064 1.94738 A14 1.85849 -0.00006 0.00017 -0.00038 -0.00021 1.85828 A15 1.89931 0.00003 -0.00012 -0.00020 -0.00031 1.89899 A16 1.84636 0.00023 0.00343 0.00088 0.00431 1.85067 A17 1.86544 -0.00004 -0.00067 -0.00018 -0.00085 1.86459 A18 1.89379 -0.00008 -0.00215 -0.00008 -0.00222 1.89157 A19 1.93969 -0.00018 -0.00084 -0.00023 -0.00107 1.93862 A20 1.98135 -0.00005 -0.00012 -0.00041 -0.00053 1.98082 A21 1.93101 0.00013 0.00038 0.00008 0.00045 1.93146 A22 1.90750 0.00003 -0.00009 -0.00013 -0.00021 1.90729 A23 1.95053 -0.00010 -0.00259 -0.00156 -0.00412 1.94641 A24 1.88436 0.00007 -0.00020 0.00010 -0.00011 1.88425 A25 1.91515 -0.00002 0.00437 0.00031 0.00461 1.91976 A26 1.89054 -0.00008 -0.00219 0.00045 -0.00172 1.88882 A27 1.91459 0.00011 0.00060 0.00088 0.00150 1.91609 A28 1.92554 -0.00014 -0.00267 -0.00023 -0.00289 1.92265 A29 1.94045 0.00005 0.00140 0.00005 0.00144 1.94189 A30 1.92164 -0.00002 0.00077 -0.00045 0.00033 1.92197 A31 1.88557 -0.00008 -0.00033 -0.00011 -0.00045 1.88512 A32 1.94041 0.00010 -0.00025 0.00007 -0.00019 1.94021 A33 1.84882 0.00010 0.00125 0.00070 0.00196 1.85079 A34 1.94773 0.00013 0.00036 0.00035 0.00068 1.94841 A35 1.95009 -0.00020 -0.00227 -0.00041 -0.00268 1.94741 A36 1.89361 -0.00003 -0.00049 -0.00004 -0.00052 1.89310 A37 1.83448 -0.00000 0.00120 0.00021 0.00142 1.83590 A38 1.94386 -0.00007 -0.00010 -0.00024 -0.00035 1.94351 A39 1.89357 0.00017 0.00136 0.00014 0.00149 1.89506 A40 1.91402 0.00008 0.00138 0.00001 0.00140 1.91541 A41 1.88551 0.00000 -0.00066 0.00032 -0.00035 1.88517 A42 1.93223 0.00005 -0.00079 0.00008 -0.00071 1.93151 A43 1.93980 -0.00000 -0.00012 -0.00015 -0.00027 1.93953 A44 1.93607 -0.00007 0.00021 -0.00026 -0.00004 1.93603 A45 1.85505 -0.00006 -0.00012 0.00002 -0.00010 1.85494 A46 1.90990 -0.00004 -0.00154 -0.00025 -0.00180 1.90810 A47 1.95723 -0.00013 -0.00178 0.00009 -0.00168 1.95555 A48 1.87848 0.00001 0.00107 0.00026 0.00134 1.87982 A49 1.99232 0.00020 0.00157 0.00000 0.00157 1.99389 A50 1.87560 -0.00015 -0.00025 -0.00016 -0.00041 1.87519 A51 1.84403 0.00011 0.00111 0.00008 0.00118 1.84521 A52 1.88190 -0.00003 -0.00098 -0.00005 -0.00103 1.88088 A53 1.88287 0.00023 0.00146 0.00022 0.00167 1.88454 A54 1.93845 -0.00006 -0.00039 -0.00003 -0.00042 1.93803 A55 1.92317 -0.00013 -0.00034 0.00000 -0.00035 1.92282 A56 1.92276 0.00009 0.00011 0.00013 0.00023 1.92299 A57 1.91413 -0.00010 0.00015 -0.00026 -0.00011 1.91403 A58 1.87488 0.00009 -0.00022 -0.00001 -0.00022 1.87466 A59 1.95228 0.00006 -0.00022 -0.00004 -0.00027 1.95201 A60 1.87404 -0.00006 0.00050 0.00022 0.00072 1.87476 A61 1.93010 -0.00024 -0.00005 -0.00025 -0.00030 1.92980 A62 1.89738 0.00003 -0.00010 0.00011 -0.00000 1.89738 A63 1.93284 0.00013 0.00010 -0.00001 0.00010 1.93294 A64 2.15024 0.00011 0.00003 0.00009 0.00013 2.15037 A65 2.02941 -0.00020 -0.00075 -0.00008 -0.00083 2.02858 A66 2.02496 0.00010 0.00004 0.00025 0.00028 2.02525 A67 2.03859 0.00009 -0.00032 0.00008 -0.00025 2.03835 A68 1.97346 0.00001 0.00058 -0.00014 0.00044 1.97390 A69 2.02843 -0.00008 -0.00023 -0.00015 -0.00038 2.02806 A70 1.97962 0.00002 0.00021 -0.00011 0.00011 1.97973 A71 1.96212 -0.00002 -0.00021 0.00010 -0.00010 1.96202 A72 1.97325 0.00001 -0.00040 -0.00007 -0.00046 1.97279 A73 1.89611 -0.00012 -0.00061 -0.00014 -0.00075 1.89536 A74 1.84945 -0.00002 -0.00431 -0.00283 -0.00908 1.84038 A75 1.89926 -0.00106 0.01123 -0.00018 0.01076 1.91001 A76 2.09130 0.00059 -0.00615 -0.00040 -0.00326 2.08804 A77 1.85414 0.00018 0.00036 0.00025 0.00061 1.85475 A78 1.90770 -0.00022 -0.00108 -0.00014 -0.00122 1.90648 A79 1.88118 0.00001 -0.00008 0.00013 0.00006 1.88124 A80 1.91132 -0.00003 -0.00012 -0.00015 -0.00028 1.91104 A81 1.88549 -0.00070 -0.00259 -0.00314 -0.00263 1.88286 A82 1.88389 -0.00112 -0.00138 0.00407 0.00007 1.88396 A83 1.89168 0.00019 0.00183 0.00130 0.00167 1.89336 A84 1.94139 -0.00121 -0.00653 -0.00355 -0.00752 1.93387 A85 1.94394 -0.00086 -0.00407 -0.00442 -0.00477 1.93917 A86 1.91554 0.00364 0.01259 0.00598 0.01317 1.92871 A87 2.90278 -0.00063 -0.00607 0.00138 -0.00338 2.89940 A88 3.23076 -0.00146 0.00505 -0.00119 0.00184 3.23259 D1 -0.06571 0.00018 0.00099 0.00107 0.00206 -0.06365 D2 -2.77451 0.00014 0.00275 0.00035 0.00311 -2.77140 D3 3.06327 0.00003 -0.00022 0.00067 0.00045 3.06372 D4 0.35447 -0.00001 0.00154 -0.00005 0.00149 0.35597 D5 0.12359 -0.00018 -0.00258 -0.00014 -0.00272 0.12087 D6 -3.00474 -0.00002 -0.00131 0.00029 -0.00103 -3.00576 D7 2.96010 0.00006 -0.00139 0.00059 -0.00081 2.95930 D8 0.62584 0.00010 -0.00213 0.00108 -0.00105 0.62479 D9 -0.19320 -0.00008 -0.00252 0.00021 -0.00231 -0.19551 D10 -2.52746 -0.00004 -0.00326 0.00070 -0.00256 -2.53002 D11 -1.11766 -0.00006 -0.00069 -0.00008 -0.00076 -1.11842 D12 3.04441 0.00014 -0.00034 0.00026 -0.00008 3.04434 D13 0.92046 -0.00002 -0.00066 0.00015 -0.00051 0.91995 D14 1.01619 0.00001 -0.00024 -0.00024 -0.00047 1.01572 D15 -1.10492 0.00021 0.00011 0.00010 0.00021 -1.10470 D16 3.05432 0.00005 -0.00022 -0.00001 -0.00022 3.05409 D17 3.09568 -0.00009 -0.00129 -0.00009 -0.00138 3.09431 D18 0.97457 0.00011 -0.00094 0.00025 -0.00069 0.97388 D19 -1.14938 -0.00005 -0.00126 0.00014 -0.00112 -1.15050 D20 1.11077 -0.00008 -0.00151 -0.00046 -0.00197 1.10880 D21 -1.03308 -0.00008 -0.00182 -0.00048 -0.00230 -1.03538 D22 -3.09782 0.00008 -0.00073 -0.00036 -0.00109 -3.09891 D23 -1.09195 0.00012 0.00120 0.00027 0.00147 -1.09049 D24 1.02622 0.00016 0.00234 0.00017 0.00250 1.02871 D25 3.09921 0.00004 0.00166 0.00004 0.00170 3.10091 D26 -2.98068 0.00005 0.00029 -0.00000 0.00029 -2.98039 D27 1.22984 -0.00003 -0.00107 0.00002 -0.00104 1.22880 D28 -0.86320 -0.00000 -0.00044 0.00023 -0.00020 -0.86341 D29 1.29910 0.00005 -0.00193 0.00270 0.00077 1.29986 D30 -2.93580 0.00001 -0.00167 0.00292 0.00125 -2.93455 D31 -0.84900 0.00008 -0.00169 0.00281 0.00112 -0.84788 D32 -0.86836 -0.00007 -0.00255 0.00174 -0.00082 -0.86917 D33 1.17993 -0.00011 -0.00229 0.00196 -0.00033 1.17960 D34 -3.01646 -0.00004 -0.00231 0.00185 -0.00046 -3.01692 D35 -2.95669 0.00004 -0.00187 0.00214 0.00026 -2.95643 D36 -0.90840 -0.00001 -0.00161 0.00235 0.00075 -0.90766 D37 1.17839 0.00006 -0.00163 0.00225 0.00062 1.17901 D38 -1.50446 -0.00010 -0.00259 -0.00048 -0.00307 -1.50753 D39 0.65998 0.00002 -0.00211 0.00037 -0.00175 0.65823 D40 2.72974 0.00000 -0.00204 0.00014 -0.00190 2.72785 D41 1.07529 -0.00002 0.00054 -0.00047 0.00007 1.07536 D42 -3.08462 -0.00009 0.00428 -0.00118 0.00304 -3.08158 D43 -0.97756 0.00002 0.00331 -0.00099 0.00230 -0.97525 D44 -0.99321 0.00010 0.00013 -0.00056 -0.00043 -0.99364 D45 1.13007 0.00002 0.00387 -0.00127 0.00254 1.13261 D46 -3.04605 0.00014 0.00290 -0.00107 0.00180 -3.04425 D47 -3.07611 0.00001 0.00117 -0.00050 0.00070 -3.07541 D48 -0.95284 -0.00007 0.00491 -0.00121 0.00367 -0.94917 D49 1.15423 0.00005 0.00394 -0.00102 0.00293 1.15716 D50 -1.08977 0.00021 0.00316 0.00063 0.00379 -1.08598 D51 2.96413 0.00008 0.00365 0.00075 0.00440 2.96853 D52 0.94331 0.00001 0.00263 0.00045 0.00309 0.94639 D53 0.92868 0.00020 0.00389 0.00080 0.00468 0.93337 D54 -1.30060 0.00007 0.00438 0.00092 0.00530 -1.29530 D55 2.96177 -0.00000 0.00336 0.00062 0.00398 2.96574 D56 3.11874 0.00018 0.00362 0.00039 0.00400 3.12274 D57 0.88945 0.00006 0.00410 0.00051 0.00462 0.89407 D58 -1.13137 -0.00002 0.00309 0.00021 0.00330 -1.12807 D59 1.05843 -0.00001 0.00054 0.00062 0.00115 1.05958 D60 -3.08982 -0.00002 0.00009 0.00041 0.00050 -3.08933 D61 -0.96433 0.00000 0.00011 0.00031 0.00043 -0.96391 D62 -0.94820 -0.00017 -0.00273 -0.00021 -0.00294 -0.95114 D63 1.18673 -0.00018 -0.00318 -0.00042 -0.00359 1.18314 D64 -2.97097 -0.00016 -0.00315 -0.00051 -0.00366 -2.97463 D65 3.11710 -0.00005 -0.00221 0.00045 -0.00177 3.11534 D66 -1.03115 -0.00007 -0.00266 0.00024 -0.00242 -1.03357 D67 1.09434 -0.00004 -0.00263 0.00014 -0.00249 1.09185 D68 -2.58113 -0.00023 -0.00319 -0.00134 -0.00454 -2.58567 D69 -0.53388 -0.00003 -0.00042 -0.00054 -0.00096 -0.53485 D70 1.66079 -0.00021 -0.00134 -0.00111 -0.00245 1.65834 D71 -1.11606 0.00005 0.00033 0.00039 0.00072 -1.11534 D72 0.97556 -0.00011 -0.00095 0.00014 -0.00082 0.97474 D73 3.01900 0.00003 0.00195 0.00076 0.00269 3.02169 D74 3.02261 0.00017 0.00078 0.00221 0.00299 3.02561 D75 -1.16895 0.00001 -0.00051 0.00196 0.00146 -1.16749 D76 0.87449 0.00016 0.00239 0.00258 0.00497 0.87945 D77 0.93289 0.00010 -0.00119 0.00069 -0.00050 0.93239 D78 3.02451 -0.00006 -0.00247 0.00044 -0.00204 3.02247 D79 -1.21524 0.00008 0.00042 0.00106 0.00147 -1.21377 D80 0.75150 0.00021 -0.00432 0.00306 0.00031 0.75180 D81 3.02199 0.00024 -0.00185 0.00050 -0.00293 3.01906 D82 2.87036 0.00016 -0.00317 0.00209 0.00046 2.87082 D83 -1.14233 0.00019 -0.00070 -0.00047 -0.00278 -1.14511 D84 -1.33786 0.00013 -0.00282 0.00335 0.00208 -1.33578 D85 0.93264 0.00015 -0.00034 0.00079 -0.00115 0.93148 D86 -3.08816 -0.00012 -0.00058 0.00023 -0.00036 -3.08852 D87 1.07814 0.00005 0.00122 0.00041 0.00162 1.07976 D88 -0.96895 -0.00011 -0.00104 0.00025 -0.00079 -0.96974 D89 1.07058 -0.00005 -0.00045 0.00038 -0.00008 1.07050 D90 -1.04631 0.00013 0.00135 0.00056 0.00190 -1.04441 D91 -3.09340 -0.00004 -0.00091 0.00040 -0.00051 -3.09391 D92 -0.95102 -0.00017 -0.00162 -0.00044 -0.00207 -0.95309 D93 -3.06791 -0.00000 0.00018 -0.00027 -0.00009 -3.06800 D94 1.16819 -0.00017 -0.00208 -0.00042 -0.00250 1.16569 D95 -1.04376 0.00012 0.00219 0.00036 0.00255 -1.04121 D96 1.07145 -0.00008 -0.00047 0.00003 -0.00043 1.07102 D97 -3.13111 0.00005 -0.00027 0.00044 0.00016 -3.13096 D98 3.08447 -0.00010 -0.00114 -0.00082 -0.00194 3.08253 D99 -1.08207 -0.00006 -0.00087 -0.00080 -0.00165 -1.08372 D100 0.94249 -0.00010 -0.00183 -0.00055 -0.00236 0.94013 D101 -1.08338 -0.00006 -0.00122 -0.00050 -0.00171 -1.08509 D102 1.03327 -0.00001 -0.00095 -0.00048 -0.00142 1.03185 D103 3.05784 -0.00006 -0.00191 -0.00023 -0.00214 3.05570 D104 0.99765 -0.00006 -0.00002 -0.00061 -0.00063 0.99702 D105 3.11429 -0.00002 0.00025 -0.00059 -0.00033 3.11396 D106 -1.14433 -0.00006 -0.00071 -0.00034 -0.00105 -1.14537 D107 0.65967 0.00009 -0.00171 0.00165 -0.00007 0.65960 D108 -1.49076 -0.00001 -0.00175 0.00140 -0.00034 -1.49111 D109 2.78151 -0.00007 -0.00394 0.00121 -0.00274 2.77877 D110 1.14021 -0.00018 -0.00359 -0.00057 -0.00415 1.13606 D111 -2.93348 -0.00024 -0.00603 -0.00065 -0.00667 -2.94015 D112 -0.89470 -0.00009 -0.00391 -0.00066 -0.00456 -0.89926 D113 -0.94341 -0.00023 -0.00358 -0.00087 -0.00445 -0.94787 D114 1.26608 -0.00029 -0.00602 -0.00095 -0.00697 1.25911 D115 -2.97832 -0.00014 -0.00390 -0.00096 -0.00486 -2.98318 D116 -3.00328 -0.00011 -0.00350 -0.00063 -0.00413 -3.00741 D117 -0.79378 -0.00017 -0.00594 -0.00071 -0.00664 -0.80043 D118 1.24500 -0.00002 -0.00382 -0.00072 -0.00454 1.24046 D119 -1.05536 -0.00006 -0.00020 0.00022 0.00001 -1.05535 D120 1.04520 0.00003 0.00101 0.00034 0.00135 1.04655 D121 -3.12971 -0.00009 0.00112 -0.00005 0.00108 -3.12863 D122 -0.78054 -0.00008 -0.00488 0.00015 -0.00473 -0.78527 D123 -2.85731 -0.00004 -0.00473 0.00006 -0.00467 -2.86198 D124 1.32766 -0.00003 -0.00561 0.00026 -0.00535 1.32230 D125 -2.96519 -0.00007 -0.00257 0.00041 -0.00216 -2.96735 D126 1.24122 -0.00003 -0.00242 0.00032 -0.00210 1.23912 D127 -0.85700 -0.00002 -0.00329 0.00052 -0.00278 -0.85978 D128 1.26105 -0.00007 -0.00386 0.00056 -0.00330 1.25775 D129 -0.81573 -0.00002 -0.00371 0.00047 -0.00324 -0.81897 D130 -2.91394 -0.00001 -0.00459 0.00067 -0.00392 -2.91786 D131 0.40750 -0.00003 0.00293 -0.00101 0.00192 0.40942 D132 3.11730 -0.00006 0.00099 -0.00037 0.00062 3.11793 D133 2.45839 0.00015 0.00392 -0.00078 0.00314 2.46153 D134 -1.11499 0.00013 0.00198 -0.00014 0.00184 -1.11315 D135 -1.71049 0.00000 0.00395 -0.00102 0.00293 -1.70756 D136 0.99932 -0.00002 0.00201 -0.00038 0.00163 1.00095 D137 -2.62694 0.00001 -0.00290 0.00060 -0.00230 -2.62924 D138 1.60595 -0.00002 -0.00238 0.00053 -0.00185 1.60410 D139 -0.51350 0.00002 -0.00239 0.00054 -0.00185 -0.51534 D140 -0.92941 -0.00001 0.00015 -0.00039 -0.00024 -0.92965 D141 -3.01837 -0.00001 0.00061 -0.00018 0.00043 -3.01795 D142 1.16034 0.00003 0.00071 -0.00015 0.00056 1.16090 D143 -0.43546 0.00047 0.05380 0.00040 0.05241 -0.38305 D144 1.58944 -0.00181 0.05064 -0.00326 0.04267 1.63211 D145 -2.54020 0.00140 0.05622 0.00732 0.06582 -2.47437 D146 1.65847 0.00020 0.04905 -0.00362 0.04624 1.70471 D147 -2.59982 -0.00208 0.04588 -0.00728 0.03650 -2.56332 D148 -0.44627 0.00112 0.05147 0.00329 0.05966 -0.38661 Item Value Threshold Converged? Maximum Force 0.003638 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.190813 0.001800 NO RMS Displacement 0.021604 0.001200 NO Predicted change in Energy=-5.053450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.983048 0.114927 0.769148 2 6 0 -0.762629 -1.340085 -1.250347 3 6 0 -3.341644 0.845609 -0.425341 4 6 0 0.754161 -0.477954 0.502945 5 6 0 -0.375913 -0.739235 1.516602 6 6 0 -1.719286 -0.685210 0.797812 7 6 0 -1.967383 0.733188 0.239085 8 6 0 -0.831720 0.973701 -0.767450 9 6 0 0.512489 0.935280 -0.046776 10 6 0 1.679535 1.429403 -0.879234 11 6 0 0.611117 -1.535285 -0.606407 12 7 0 2.898137 1.114405 -0.162762 13 7 0 2.015930 -0.621696 1.182469 14 7 0 4.252474 -0.084704 1.263315 15 8 0 -1.759055 -1.602009 -0.293380 16 8 0 -0.907677 -0.041300 -1.770064 17 8 0 -0.903639 -2.223402 -2.282714 18 8 0 -0.220110 -1.988397 2.155224 19 8 0 -1.881424 1.706190 1.253453 20 8 0 1.549056 2.824942 -1.026021 21 8 0 1.650009 -1.410956 -1.543586 22 8 0 -4.359422 0.891888 0.561270 23 1 0 -3.505757 0.034310 -1.131880 24 1 0 -3.387857 1.793663 -0.961891 25 1 0 -0.353641 0.061128 2.259533 26 1 0 -2.518685 -0.987105 1.474067 27 1 0 -0.969613 1.922636 -1.282787 28 1 0 0.447043 1.615727 0.804099 29 1 0 1.687776 0.956356 -1.861435 30 1 0 0.619619 -2.526845 -0.148582 31 1 0 3.756683 1.371426 -0.618050 32 1 0 4.273892 -0.699194 2.059370 33 1 0 4.819149 0.738997 1.378262 34 1 0 0.718020 -2.052750 2.368021 35 1 0 -2.752135 1.747271 1.662283 36 1 0 1.943179 3.092726 -1.855265 37 1 0 1.462513 -2.008132 -2.269528 38 1 0 -4.611741 0.000450 0.801987 39 1 0 -1.700598 -1.999744 -2.770663 40 1 0 -1.620406 -2.170545 3.656329 41 6 0 -2.462291 -2.035493 4.330633 42 17 0 -2.749235 -0.295452 4.500796 43 17 0 -3.868074 -2.837226 3.614896 44 17 0 -2.057448 -2.767999 5.884942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.497279 0.000000 3 C 6.477841 3.479829 0.000000 4 C 2.321704 2.473450 4.403311 0.000000 5 C 3.545547 2.857722 3.883095 1.540401 0.000000 6 C 4.770010 2.353510 2.543925 2.499569 1.524542 7 C 5.016969 2.822818 1.530586 2.990533 2.516516 8 C 4.201319 2.364649 2.536368 2.497243 2.891159 9 C 2.728071 2.872594 3.873718 1.535522 2.457113 10 C 2.478741 3.711058 5.075339 2.530760 3.829867 11 C 3.200220 1.529686 4.617982 1.539179 2.472871 12 N 1.369169 4.539666 6.251085 2.752346 4.120152 13 N 1.284042 3.762322 5.782874 1.440304 2.417928 14 N 1.376770 5.748542 7.835028 3.601528 4.681296 15 O 5.154064 1.406149 2.917676 2.865988 2.435876 16 O 4.648629 1.406409 2.918746 2.849376 3.401772 17 O 5.466990 1.365985 4.337341 3.681682 4.112912 18 O 4.074973 3.508924 4.943165 2.441449 1.411567 19 O 5.140988 4.098842 2.385621 3.504291 2.883733 20 O 3.552906 4.768821 5.310134 3.725415 4.782655 21 O 3.074744 2.431427 5.590989 2.421018 3.730995 22 O 7.386390 4.604409 1.418244 5.294205 4.409259 23 H 6.762026 3.070464 1.088273 4.591510 4.172379 24 H 6.811980 4.098219 1.090334 4.945937 4.650839 25 H 3.654810 3.801305 4.092935 2.145562 1.092256 26 H 5.655126 3.260484 2.764752 3.451642 2.157480 27 H 4.806431 3.269440 2.742577 3.452979 3.908275 28 H 2.947022 3.797483 4.056939 2.137408 2.594371 29 H 3.050524 3.413437 5.231605 2.918763 4.306388 30 H 3.661555 2.129060 5.209764 2.154192 2.638080 31 H 2.025245 5.308133 7.120384 3.700267 5.107835 32 H 1.998436 6.060653 8.158222 3.854856 4.681548 33 H 2.032670 6.510638 8.358402 4.332583 5.403052 34 H 3.519314 3.974015 5.717012 2.441270 1.909692 35 H 6.029475 4.687571 2.349189 4.311590 3.442436 36 H 4.103188 5.228493 5.918071 4.441246 5.606389 37 H 4.006615 2.536981 5.884283 3.244967 4.395985 38 H 7.595722 4.563416 1.958003 5.395479 4.358904 39 H 6.240083 1.904284 4.036037 4.365569 4.660934 40 H 5.894997 5.049842 5.359092 4.295028 2.859343 41 C 6.852752 5.875354 5.629681 5.236668 3.735242 42 Cl 6.852202 6.173614 5.091149 5.318825 3.838622 43 Cl 7.984445 5.962869 5.492169 6.051071 4.582531 44 Cl 7.738812 7.391065 7.384240 6.489634 5.101553 6 7 8 9 10 6 C 0.000000 7 C 1.544533 0.000000 8 C 2.447408 1.536454 0.000000 9 C 2.884465 2.504460 1.525695 0.000000 10 C 4.340053 3.877546 2.554713 1.516292 0.000000 11 C 2.850481 3.536876 2.898745 2.535075 3.163120 12 N 5.047962 4.896947 3.781175 2.395174 1.448291 13 N 3.755508 4.311898 3.802182 2.489086 2.927590 14 N 6.019903 6.356463 5.576133 4.091967 3.674650 15 O 1.425763 2.404176 2.778304 3.414463 4.621318 16 O 2.768992 2.399893 1.428716 2.437274 3.106479 17 O 3.538496 4.028951 3.538737 4.120936 4.688873 18 O 2.405908 3.759199 4.205962 3.732746 4.949540 19 O 2.439814 1.408213 2.392169 2.831204 4.159975 20 O 5.131238 4.282671 3.026888 2.367322 1.409290 21 O 4.166654 4.567362 3.528166 3.006529 2.917169 22 O 3.084398 2.418851 3.770527 4.909900 6.231611 23 H 2.726334 2.175907 2.857576 4.258580 5.375627 24 H 3.467779 2.141191 2.691464 4.097189 5.081139 25 H 2.135096 2.671710 3.197495 2.614073 3.982190 26 H 1.089725 2.188269 3.422720 3.898274 5.385405 27 H 3.419322 2.174035 1.088606 2.167769 2.724723 28 H 3.160274 2.632027 2.125371 1.091457 2.094603 29 H 4.623247 4.221632 2.746810 2.162113 1.090212 30 H 3.123741 4.179794 3.839688 3.465277 4.160429 31 H 6.018360 5.822968 4.608031 3.322856 2.094308 32 H 6.124534 6.657227 6.070977 4.610370 4.460607 33 H 6.716876 6.881480 6.049090 4.540548 3.928120 34 H 3.205648 4.416469 4.625178 3.847311 4.857424 35 H 2.780478 1.915645 3.192180 3.773325 5.118598 36 H 5.892815 5.024561 3.657003 3.157860 1.946481 37 H 4.613300 5.056892 4.051057 3.808786 3.714386 38 H 2.972615 2.801141 4.207007 5.277503 6.666975 39 H 3.802941 4.074147 3.689062 4.575115 5.173185 40 H 3.222904 4.497734 5.484353 5.282837 6.664875 41 C 3.854367 4.965007 6.140396 6.069310 7.503529 42 Cl 3.863262 4.453265 5.748220 5.730092 7.178708 43 Cl 4.145410 5.268451 6.553439 6.843170 8.317289 44 Cl 5.507382 6.643954 7.730269 7.450109 8.794163 11 12 13 14 15 11 C 0.000000 12 N 3.528192 0.000000 13 N 2.451167 2.366851 0.000000 14 N 4.342755 2.303430 2.301527 0.000000 15 O 2.391684 5.393088 4.170091 6.392495 0.000000 16 O 2.427514 4.289907 4.195448 5.985853 2.311114 17 O 2.361778 5.485312 4.805917 6.613157 2.252846 18 O 2.919394 4.972315 2.795354 4.942020 2.917758 19 O 4.492105 5.019969 4.540205 6.390001 3.654018 20 O 4.479663 2.343325 4.120037 4.584274 5.574787 21 O 1.404656 3.137187 2.861504 4.050983 3.636102 22 O 5.653398 7.296979 6.581941 8.695480 3.702953 23 H 4.437162 6.566251 6.022922 8.120423 2.536058 24 H 5.215367 6.372889 6.295486 8.176458 3.824982 25 H 3.419489 4.189388 2.690945 4.714872 3.355380 26 H 3.797965 6.036350 4.558650 6.834277 2.019657 27 H 3.861789 4.106967 4.632988 6.146726 3.745032 28 H 3.456200 2.682165 2.758737 4.193287 4.052795 29 H 2.990412 2.091756 3.444311 4.174391 4.569975 30 H 1.092185 4.295410 2.711267 4.599471 2.556243 31 H 4.282953 1.005210 3.200722 2.430156 6.274559 32 H 4.606662 3.181151 2.423500 1.005864 6.538116 33 H 5.178687 2.491179 3.122155 1.006388 7.179656 34 H 3.020996 4.603113 2.266721 4.193560 3.663621 35 H 5.218582 5.971339 5.345716 7.251198 4.003562 36 H 4.975190 2.773132 4.798963 5.015421 6.179527 37 H 1.927285 4.031094 3.760951 4.895348 3.801131 38 H 5.623193 7.653098 6.667672 8.876620 3.450437 39 H 3.200586 6.135750 5.598111 7.441735 2.509689 40 H 4.853264 6.767096 4.662817 6.675925 3.992825 41 C 5.836987 7.671158 5.653692 7.635581 4.697228 42 Cl 6.238003 7.458504 5.815886 7.716841 5.066722 43 Cl 6.291073 8.698719 6.741423 8.890985 4.609592 44 Cl 7.125899 8.729583 6.581207 8.268895 6.294461 16 17 18 19 20 16 O 0.000000 17 O 2.241516 0.000000 18 O 4.435293 4.496414 0.000000 19 O 3.625405 5.376080 4.150076 0.000000 20 O 3.847660 5.751588 6.034775 4.267998 0.000000 21 O 2.910156 2.779838 4.184733 5.478235 4.268594 22 O 4.268548 5.453047 5.288728 2.698644 6.416098 23 H 2.676380 3.632175 5.068715 3.335185 5.774944 24 H 3.189282 4.904357 5.835667 2.680437 5.043883 25 H 4.068795 5.114057 2.056518 2.460192 4.696146 26 H 3.743565 4.272026 2.598078 2.776439 6.109719 27 H 2.024431 4.265423 5.260975 2.703843 2.687709 28 H 3.347734 5.108000 3.906449 2.373155 2.454786 29 H 2.782094 4.123562 5.333400 4.796246 2.051530 30 H 3.337629 2.639491 2.510497 5.112681 5.502306 31 H 5.007913 6.116576 5.898673 5.950029 2.674465 32 H 6.476577 6.927029 4.676247 6.657574 5.418847 33 H 6.581592 7.411400 5.782428 6.771168 4.563469 34 H 4.879812 4.928309 0.964112 4.704147 6.000168 35 H 4.287426 5.894590 4.539754 0.962791 5.185422 36 H 4.237542 6.045519 6.825076 5.119980 0.956392 37 H 3.120207 2.375961 4.733924 6.114695 4.991233 38 H 4.509686 5.311395 5.007313 3.250846 7.019600 39 H 2.337824 0.960864 5.143572 5.473587 6.073024 40 H 5.872597 5.982372 2.060903 4.568481 7.544851 41 C 6.603948 6.797137 3.124420 4.879205 8.270942 42 Cl 6.540612 7.289666 3.842427 3.912148 7.665368 43 Cl 6.751217 6.629212 4.019800 5.492342 9.107335 44 Cl 8.207068 8.266708 4.230175 6.442053 9.594231 21 22 23 24 25 21 O 0.000000 22 O 6.771025 0.000000 23 H 5.370309 2.081092 0.000000 24 H 5.999004 2.019197 1.771474 0.000000 25 H 4.543717 4.429508 4.630144 4.752443 0.000000 26 H 5.163709 2.784265 2.967922 3.797634 2.530448 27 H 4.247737 3.994221 3.165529 2.442849 4.048785 28 H 4.014918 4.866726 4.676914 4.225735 2.275117 29 H 2.388853 6.514773 5.324961 5.222290 4.685210 30 H 2.062268 6.081322 4.954303 5.948792 3.666586 31 H 3.610587 8.215347 7.402360 7.165261 5.185762 32 H 4.513608 8.905614 8.440678 8.604926 4.693849 33 H 4.816943 9.216128 8.723615 8.599045 5.290926 34 H 4.071999 6.141308 5.869022 6.537693 2.372489 35 H 6.295306 2.127741 3.362965 2.700479 2.992083 36 H 4.523963 7.099726 6.290318 5.559283 5.603349 37 H 0.958522 7.093551 5.490857 6.299972 5.300249 38 H 6.833981 0.957221 2.228046 2.797279 4.501059 39 H 3.616484 5.150986 3.175151 4.528624 5.600388 40 H 6.189646 5.143937 5.598471 6.337726 2.921660 41 C 7.197744 5.135832 5.933966 6.597721 3.623767 42 Cl 7.558588 4.418410 5.692812 5.883297 3.299891 43 Cl 7.687225 4.844827 5.559575 6.528608 4.752758 44 Cl 8.412481 6.858232 7.693265 8.334139 4.904132 26 27 28 29 30 26 H 0.000000 27 H 4.297262 0.000000 28 H 4.002391 2.540906 0.000000 29 H 5.709372 2.886217 3.013182 0.000000 30 H 3.853925 4.859008 4.254207 4.025855 0.000000 31 H 7.022811 4.804538 3.610527 2.449218 5.025742 32 H 6.823824 6.748211 4.645357 4.980116 4.644251 33 H 7.538727 6.480119 4.495957 4.510918 5.534710 34 H 3.522926 5.655103 3.997124 5.280477 2.562759 35 H 2.750771 3.446967 3.314895 5.723195 5.737249 36 H 6.902007 3.190799 3.390010 2.151592 6.020312 37 H 5.559400 4.726503 4.859086 3.000912 2.340501 38 H 2.409946 4.615861 5.310406 6.905902 5.887098 39 H 4.439868 4.258306 5.519321 4.587624 3.540699 40 H 2.640019 6.447676 5.171597 7.153132 4.429673 41 C 3.043397 7.028895 5.850818 8.032181 5.459209 42 Cl 3.113298 6.444905 5.247320 7.856976 6.159952 43 Cl 3.134796 7.419209 6.808054 8.674614 5.865108 44 Cl 4.779136 8.634917 7.162715 9.375707 6.605168 31 32 33 34 35 31 H 0.000000 32 H 3.423968 0.000000 33 H 2.348204 1.682144 0.000000 34 H 5.465810 3.817277 5.058926 0.000000 35 H 6.906946 7.450364 7.643404 5.194247 0.000000 36 H 2.789690 5.927500 4.926149 6.768536 6.019084 37 H 4.405906 5.325085 5.667459 4.697139 6.879350 38 H 8.598058 9.001388 9.477300 5.922367 2.692513 39 H 6.766125 7.791994 8.198864 5.679664 5.898887 40 H 7.728452 6.281552 7.424479 2.672424 4.539418 41 C 8.647092 7.233291 8.332686 3.737181 4.638255 42 Cl 8.444409 7.446333 8.252317 4.433811 3.497124 43 Cl 9.683362 8.560517 9.657108 4.816882 5.106431 44 Cl 9.655458 7.681199 8.938499 4.536908 6.221021 36 37 38 39 40 36 H 0.000000 37 H 5.140176 0.000000 38 H 7.719464 7.096841 0.000000 39 H 6.328374 3.202573 5.023878 0.000000 40 H 8.413015 6.681807 4.669964 6.429760 0.000000 41 C 9.163631 7.678995 4.606142 7.142118 1.087058 42 Cl 8.596395 8.155328 4.151828 7.541774 2.345923 43 Cl 9.942718 7.983044 4.064222 6.795196 2.344822 44 Cl 10.500663 8.914196 6.326544 8.696956 2.348334 41 42 43 44 41 C 0.000000 42 Cl 1.771733 0.000000 43 Cl 1.769542 2.915002 0.000000 44 Cl 1.765316 2.916834 2.904525 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.811787 -2.549334 -0.301234 2 6 0 -1.427806 1.249060 1.669124 3 6 0 0.049931 3.243189 -0.769923 4 6 0 -1.414554 -0.780782 0.255789 5 6 0 0.095292 -0.551062 0.054718 6 6 0 0.406598 0.931103 0.229377 7 6 0 -0.300038 1.756408 -0.868401 8 6 0 -1.801510 1.513701 -0.650763 9 6 0 -2.117121 0.033112 -0.840479 10 6 0 -3.597984 -0.282211 -0.922688 11 6 0 -1.764818 -0.242971 1.654770 12 7 0 -3.747413 -1.721472 -0.861475 13 7 0 -1.673318 -2.195380 0.175599 14 7 0 -3.188404 -3.872868 -0.257499 15 8 0 -0.041373 1.407715 1.496249 16 8 0 -2.131868 1.945467 0.670475 17 8 0 -1.781857 1.777223 2.878094 18 8 0 0.860658 -1.315163 0.961848 19 8 0 0.046192 1.300949 -2.155159 20 8 0 -4.078495 0.204241 -2.154992 21 8 0 -3.118585 -0.475806 1.948300 22 8 0 1.369585 3.466963 -1.238812 23 1 0 -0.082327 3.613193 0.244938 24 1 0 -0.612684 3.797407 -1.435213 25 1 0 0.345486 -0.834149 -0.970117 26 1 0 1.484134 1.092560 0.210746 27 1 0 -2.392142 2.127154 -1.328916 28 1 0 -1.696293 -0.270651 -1.800640 29 1 0 -4.144258 0.187735 -0.104582 30 1 0 -1.120198 -0.730783 2.389189 31 1 0 -4.690492 -2.068588 -0.885160 32 1 0 -2.435777 -4.489012 -0.001215 33 1 0 -3.730937 -4.206423 -1.036739 34 1 0 0.446991 -2.185888 0.976984 35 1 0 0.866116 1.748603 -2.388177 36 1 0 -5.000300 0.441606 -2.062154 37 1 0 -3.320259 -0.030374 2.772730 38 1 0 1.990254 3.331681 -0.522753 39 1 0 -1.703662 2.733660 2.829367 40 1 0 2.858812 -1.144327 0.486962 41 6 0 3.818119 -0.855163 0.065287 42 17 0 3.546953 -0.359356 -1.613904 43 17 0 4.451337 0.490938 1.023581 44 17 0 4.907680 -2.241487 0.150728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2474889 0.1152299 0.1011714 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3372.9185925291 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3372.8737340265 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68952 LenP2D= 141286. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.70D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.004205 -0.001022 -0.001666 Ang= -0.53 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2544 2315. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1636 255. Error on total polarization charges = 0.01176 SCF Done: E(RwB97XD) = -2614.95266258 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68952 LenP2D= 141286. 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 -0.000089774 0.000062991 0.000040178 2 6 0.000102794 0.000095051 -0.000076181 3 6 -0.000001396 0.000018890 0.000005717 4 6 -0.000070546 -0.000083907 -0.000003891 5 6 -0.000316875 0.000071754 0.000132879 6 6 -0.000135595 -0.000131270 0.000041398 7 6 -0.000011729 -0.000079031 -0.000007435 8 6 -0.000009555 -0.000061437 0.000044382 9 6 0.000056370 0.000043259 -0.000066010 10 6 0.000126614 -0.000107869 0.000108805 11 6 0.000003507 -0.000006700 -0.000004981 12 7 -0.000061433 -0.000033816 -0.000098342 13 7 0.000033714 0.000092886 0.000005108 14 7 0.000061801 -0.000007714 -0.000053328 15 8 -0.000051489 -0.000028582 0.000030398 16 8 -0.000015301 -0.000037765 0.000032042 17 8 -0.000017030 0.000022122 0.000024237 18 8 0.000665519 -0.000045723 -0.000607781 19 8 0.000003206 0.000004592 0.000034485 20 8 -0.000009039 0.000093235 0.000028940 21 8 -0.000032719 0.000122603 -0.000015326 22 8 -0.000040457 -0.000019723 0.000007356 23 1 0.000003071 -0.000005668 -0.000018995 24 1 0.000012212 0.000012792 -0.000007292 25 1 0.000029704 -0.000004633 -0.000009202 26 1 -0.000027896 -0.000011211 0.000193352 27 1 -0.000016704 -0.000017714 0.000011256 28 1 -0.000006833 0.000005228 -0.000010722 29 1 -0.000004497 -0.000086770 -0.000087841 30 1 -0.000004286 0.000012092 -0.000022349 31 1 0.000027587 -0.000035244 0.000010039 32 1 -0.000004117 -0.000014229 0.000003700 33 1 -0.000033292 0.000019979 0.000042651 34 1 -0.000093614 -0.000081301 0.000257207 35 1 0.000013796 0.000022878 0.000000136 36 1 0.000000405 -0.000030161 -0.000037942 37 1 0.000007454 0.000014394 0.000018480 38 1 -0.000028043 0.000038380 -0.000043115 39 1 0.000007325 0.000014179 0.000007470 40 1 -0.000310483 0.000687088 0.000449851 41 6 0.000048771 -0.000884606 -0.000146975 42 17 0.000167049 -0.000788872 -0.000054675 43 17 -0.000461470 0.000650430 -0.000886162 44 17 0.000483276 0.000499121 0.000728476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886162 RMS 0.000212736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001563108 RMS 0.000194472 Search for a local minimum. Step number 16 out of a maximum of 264 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 12 13 14 15 16 DE= -5.46D-05 DEPred=-5.05D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.7502D+00 3.9908D-01 Trust test= 1.08D+00 RLast= 1.33D-01 DXMaxT set to 1.04D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00181 0.00375 0.00581 0.00881 0.00959 Eigenvalues --- 0.01234 0.01347 0.01432 0.01455 0.01543 Eigenvalues --- 0.01556 0.01587 0.01620 0.01648 0.01675 Eigenvalues --- 0.01979 0.02132 0.02135 0.02434 0.02721 Eigenvalues --- 0.03003 0.03157 0.03720 0.03813 0.04152 Eigenvalues --- 0.04403 0.04449 0.04519 0.04843 0.04886 Eigenvalues --- 0.05011 0.05070 0.05341 0.05396 0.05467 Eigenvalues --- 0.05600 0.05799 0.05903 0.05956 0.06148 Eigenvalues --- 0.06253 0.06270 0.06562 0.06862 0.07070 Eigenvalues --- 0.07556 0.07689 0.08159 0.08294 0.08820 Eigenvalues --- 0.09033 0.09978 0.10415 0.10565 0.11090 Eigenvalues --- 0.11365 0.11430 0.11755 0.11985 0.12610 Eigenvalues --- 0.13732 0.13924 0.15165 0.15304 0.15744 Eigenvalues --- 0.15988 0.15998 0.16001 0.16003 0.16007 Eigenvalues --- 0.16022 0.16184 0.17207 0.18388 0.19116 Eigenvalues --- 0.22103 0.22246 0.23455 0.23997 0.25048 Eigenvalues --- 0.25170 0.25680 0.26360 0.26533 0.27074 Eigenvalues --- 0.27436 0.27698 0.29399 0.29696 0.29770 Eigenvalues --- 0.30415 0.31595 0.34037 0.34547 0.34617 Eigenvalues --- 0.34646 0.34760 0.34856 0.34968 0.35059 Eigenvalues --- 0.35782 0.36332 0.36715 0.39009 0.39030 Eigenvalues --- 0.40365 0.41204 0.42780 0.44140 0.44246 Eigenvalues --- 0.44699 0.45868 0.46565 0.46651 0.46766 Eigenvalues --- 0.47594 0.48425 0.49483 0.51636 0.54926 Eigenvalues --- 0.55308 0.55810 0.55989 0.56203 0.56353 Eigenvalues --- 0.68752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.99721658D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93036 -0.12981 0.19940 0.08541 -0.15706 RFO-DIIS coefs: 0.07503 -2.00000 1.99668 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01216443 RMS(Int)= 0.00055535 Iteration 2 RMS(Cart)= 0.00017949 RMS(Int)= 0.00054336 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00054336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58735 -0.00006 0.00010 -0.00003 0.00007 2.58742 R2 2.42649 -0.00007 -0.00011 -0.00008 -0.00018 2.42630 R3 2.60172 0.00002 0.00010 0.00013 0.00023 2.60195 R4 2.89069 -0.00003 -0.00012 0.00035 0.00022 2.89091 R5 2.65724 0.00010 0.00020 0.00020 0.00040 2.65763 R6 2.65773 -0.00014 -0.00006 -0.00022 -0.00029 2.65744 R7 2.58134 -0.00005 -0.00007 -0.00005 -0.00013 2.58121 R8 2.89239 0.00009 -0.00009 0.00025 0.00017 2.89256 R9 2.68009 0.00002 -0.00010 -0.00001 -0.00011 2.67998 R10 2.05654 0.00002 0.00007 -0.00001 0.00006 2.05660 R11 2.06043 0.00001 -0.00001 0.00007 0.00006 2.06050 R12 2.91094 -0.00002 -0.00009 -0.00048 -0.00057 2.91037 R13 2.90172 -0.00007 0.00007 0.00012 0.00019 2.90191 R14 2.90863 -0.00006 0.00006 -0.00029 -0.00023 2.90840 R15 2.72178 -0.00001 -0.00005 -0.00010 -0.00016 2.72162 R16 2.88097 0.00004 0.00041 -0.00006 0.00035 2.88131 R17 2.66747 -0.00011 0.00039 0.00037 0.00075 2.66823 R18 2.06406 -0.00001 -0.00017 0.00009 -0.00009 2.06398 R19 2.91874 0.00006 -0.00012 -0.00022 -0.00035 2.91839 R20 2.69430 0.00002 -0.00016 0.00020 0.00004 2.69435 R21 2.05928 0.00014 0.00028 -0.00030 -0.00003 2.05926 R22 2.90348 0.00004 -0.00003 -0.00037 -0.00040 2.90308 R23 2.66114 0.00004 0.00016 0.00003 0.00020 2.66133 R24 2.88315 0.00005 0.00022 -0.00029 -0.00006 2.88308 R25 2.69988 -0.00009 -0.00005 -0.00006 -0.00011 2.69977 R26 2.05717 -0.00002 0.00001 -0.00004 -0.00003 2.05714 R27 2.86538 0.00005 -0.00002 0.00018 0.00015 2.86553 R28 2.06256 -0.00000 -0.00002 0.00005 0.00002 2.06258 R29 2.73687 -0.00008 -0.00015 -0.00028 -0.00043 2.73644 R30 2.66317 0.00006 -0.00003 0.00028 0.00025 2.66342 R31 2.06020 0.00012 0.00003 0.00026 0.00029 2.06049 R32 2.65442 -0.00001 -0.00001 0.00002 0.00001 2.65443 R33 2.06393 -0.00002 -0.00000 -0.00008 -0.00008 2.06385 R34 1.89957 0.00001 0.00004 -0.00001 0.00004 1.89961 R35 1.90081 0.00001 0.00001 0.00002 0.00004 1.90084 R36 1.90180 0.00000 -0.00000 -0.00001 -0.00001 1.90179 R37 1.81577 -0.00001 -0.00001 -0.00001 -0.00002 1.81575 R38 1.82191 -0.00003 -0.00011 -0.00016 -0.00026 1.82164 R39 3.89454 0.00009 0.00243 0.01071 0.01308 3.90762 R40 1.81941 -0.00001 0.00000 -0.00005 -0.00004 1.81937 R41 1.80732 0.00002 -0.00004 0.00003 -0.00001 1.80731 R42 1.81135 -0.00002 0.00000 -0.00002 -0.00002 1.81132 R43 1.80888 -0.00004 -0.00004 -0.00008 -0.00012 1.80876 R44 2.05424 -0.00045 -0.00037 -0.00045 -0.00070 2.05355 R45 3.34809 -0.00081 0.00054 -0.00208 -0.00154 3.34655 R46 3.34395 0.00043 -0.00095 0.00152 0.00057 3.34452 R47 3.33596 0.00054 0.00074 0.00036 0.00110 3.33706 A1 2.20329 0.00001 0.00014 0.00005 0.00019 2.20348 A2 1.99033 -0.00001 -0.00015 -0.00001 -0.00016 1.99016 A3 2.08948 0.00000 0.00001 -0.00004 -0.00003 2.08945 A4 1.90300 -0.00001 -0.00009 0.00044 0.00035 1.90335 A5 1.94553 -0.00001 -0.00026 0.00012 -0.00014 1.94539 A6 1.90534 0.00003 -0.00015 -0.00005 -0.00020 1.90514 A7 1.92882 0.00003 0.00048 -0.00050 -0.00001 1.92881 A8 1.89731 -0.00001 -0.00002 -0.00005 -0.00007 1.89724 A9 1.88309 -0.00003 0.00003 0.00003 0.00006 1.88315 A10 1.92277 0.00018 0.00018 0.00029 0.00047 1.92324 A11 1.94172 -0.00003 -0.00015 0.00014 -0.00002 1.94170 A12 1.89182 -0.00007 0.00016 -0.00024 -0.00008 1.89174 A13 1.94738 -0.00005 -0.00016 0.00010 -0.00006 1.94732 A14 1.85828 -0.00004 -0.00004 -0.00017 -0.00021 1.85807 A15 1.89899 0.00002 0.00003 -0.00015 -0.00012 1.89887 A16 1.85067 0.00004 -0.00117 0.00158 0.00041 1.85108 A17 1.86459 0.00000 0.00066 -0.00030 0.00036 1.86495 A18 1.89157 0.00000 0.00045 -0.00025 0.00020 1.89177 A19 1.93862 -0.00008 0.00001 -0.00109 -0.00109 1.93753 A20 1.98082 0.00001 0.00006 -0.00062 -0.00056 1.98026 A21 1.93146 0.00004 -0.00000 0.00074 0.00074 1.93220 A22 1.90729 0.00005 0.00016 0.00009 0.00026 1.90755 A23 1.94641 0.00012 0.00109 -0.00112 -0.00001 1.94640 A24 1.88425 -0.00000 -0.00019 0.00025 0.00005 1.88429 A25 1.91976 -0.00024 0.00006 -0.00138 -0.00136 1.91840 A26 1.88882 0.00001 -0.00019 0.00131 0.00113 1.88995 A27 1.91609 0.00007 -0.00097 0.00096 0.00001 1.91610 A28 1.92265 -0.00004 0.00078 -0.00017 0.00061 1.92326 A29 1.94189 -0.00001 -0.00018 -0.00075 -0.00094 1.94095 A30 1.92197 -0.00002 -0.00032 -0.00058 -0.00089 1.92107 A31 1.88512 -0.00002 -0.00050 0.00091 0.00041 1.88553 A32 1.94021 0.00005 0.00019 -0.00029 -0.00011 1.94010 A33 1.85079 0.00004 -0.00001 0.00094 0.00093 1.85172 A34 1.94841 0.00007 0.00002 0.00098 0.00099 1.94941 A35 1.94741 -0.00007 -0.00045 -0.00015 -0.00060 1.94681 A36 1.89310 0.00002 0.00004 0.00046 0.00050 1.89360 A37 1.83590 -0.00001 -0.00021 0.00012 -0.00009 1.83581 A38 1.94351 -0.00002 0.00014 -0.00085 -0.00071 1.94280 A39 1.89506 -0.00000 0.00048 -0.00064 -0.00016 1.89489 A40 1.91541 0.00004 0.00077 -0.00031 0.00046 1.91587 A41 1.88517 -0.00000 -0.00079 0.00057 -0.00022 1.88495 A42 1.93151 -0.00000 0.00009 -0.00001 0.00008 1.93160 A43 1.93953 -0.00001 0.00007 -0.00018 -0.00011 1.93941 A44 1.93603 -0.00002 0.00006 -0.00014 -0.00007 1.93596 A45 1.85494 -0.00002 -0.00027 0.00010 -0.00017 1.85477 A46 1.90810 -0.00001 0.00023 0.00002 0.00024 1.90835 A47 1.95555 -0.00006 0.00014 -0.00092 -0.00078 1.95478 A48 1.87982 0.00001 -0.00025 0.00057 0.00032 1.88013 A49 1.99389 0.00005 -0.00030 -0.00037 -0.00067 1.99322 A50 1.87519 -0.00004 0.00018 0.00019 0.00038 1.87557 A51 1.84521 0.00004 -0.00000 0.00063 0.00063 1.84584 A52 1.88088 0.00002 0.00041 -0.00016 0.00025 1.88112 A53 1.88454 0.00002 -0.00045 0.00021 -0.00024 1.88430 A54 1.93803 -0.00003 0.00012 -0.00048 -0.00035 1.93768 A55 1.92282 -0.00002 -0.00007 0.00020 0.00014 1.92296 A56 1.92299 0.00000 0.00008 -0.00008 -0.00000 1.92299 A57 1.91403 0.00001 -0.00010 0.00030 0.00020 1.91423 A58 1.87466 0.00006 0.00004 -0.00006 -0.00002 1.87464 A59 1.95201 0.00000 -0.00020 -0.00036 -0.00056 1.95145 A60 1.87476 -0.00004 -0.00023 0.00036 0.00012 1.87488 A61 1.92980 -0.00008 -0.00001 -0.00053 -0.00054 1.92926 A62 1.89738 0.00000 0.00027 0.00021 0.00048 1.89786 A63 1.93294 0.00005 0.00014 0.00041 0.00055 1.93348 A64 2.15037 -0.00000 -0.00014 -0.00026 -0.00039 2.14998 A65 2.02858 -0.00004 -0.00004 -0.00012 -0.00016 2.02843 A66 2.02525 0.00005 -0.00001 0.00038 0.00038 2.02562 A67 2.03835 0.00000 0.00002 -0.00016 -0.00015 2.03820 A68 1.97390 -0.00001 -0.00024 -0.00021 -0.00044 1.97346 A69 2.02806 -0.00004 -0.00015 -0.00029 -0.00044 2.02762 A70 1.97973 0.00000 -0.00009 -0.00020 -0.00028 1.97944 A71 1.96202 -0.00004 -0.00005 -0.00020 -0.00025 1.96176 A72 1.97279 0.00002 -0.00005 -0.00002 -0.00007 1.97273 A73 1.89536 -0.00003 -0.00004 -0.00008 -0.00011 1.89525 A74 1.84038 0.00064 0.00298 0.00120 0.00303 1.84341 A75 1.91001 -0.00112 0.01324 0.00022 0.01336 1.92338 A76 2.08804 0.00020 -0.00659 -0.00079 -0.00526 2.08278 A77 1.85475 0.00004 -0.00023 0.00029 0.00006 1.85481 A78 1.90648 -0.00007 -0.00000 -0.00016 -0.00016 1.90632 A79 1.88124 0.00000 -0.00008 0.00006 -0.00002 1.88123 A80 1.91104 0.00001 -0.00020 0.00006 -0.00013 1.91090 A81 1.88286 -0.00045 -0.00060 -0.00581 -0.00413 1.87872 A82 1.88396 -0.00061 -0.00118 0.00555 0.00242 1.88638 A83 1.89336 0.00030 -0.00009 0.00191 0.00066 1.89402 A84 1.93387 -0.00032 0.00079 -0.00250 0.00017 1.93404 A85 1.93917 -0.00052 0.00075 -0.00497 -0.00143 1.93774 A86 1.92871 0.00156 0.00027 0.00594 0.00227 1.93098 A87 2.89940 -0.00062 0.00026 0.00440 0.00578 2.90518 A88 3.23259 -0.00091 0.02004 -0.00010 0.01838 3.25097 D1 -0.06365 0.00006 0.00018 0.00153 0.00170 -0.06195 D2 -2.77140 0.00004 0.00064 0.00140 0.00204 -2.76936 D3 3.06372 0.00002 0.00003 0.00115 0.00118 3.06490 D4 0.35597 0.00001 0.00050 0.00103 0.00152 0.35749 D5 0.12087 -0.00006 0.00045 -0.00076 -0.00032 0.12055 D6 -3.00576 -0.00002 0.00060 -0.00037 0.00023 -3.00553 D7 2.95930 0.00002 0.00088 0.00106 0.00194 2.96124 D8 0.62479 0.00006 0.00142 0.00190 0.00332 0.62811 D9 -0.19551 -0.00001 0.00075 0.00071 0.00146 -0.19405 D10 -2.53002 0.00003 0.00129 0.00155 0.00284 -2.52718 D11 -1.11842 -0.00001 0.00023 0.00070 0.00093 -1.11749 D12 3.04434 0.00005 0.00034 0.00162 0.00195 3.04629 D13 0.91995 0.00001 0.00045 0.00110 0.00154 0.92149 D14 1.01572 0.00002 0.00061 0.00045 0.00106 1.01678 D15 -1.10470 0.00007 0.00072 0.00137 0.00209 -1.10262 D16 3.05409 0.00003 0.00083 0.00085 0.00168 3.05577 D17 3.09431 -0.00001 0.00039 0.00053 0.00093 3.09523 D18 0.97388 0.00005 0.00050 0.00145 0.00195 0.97583 D19 -1.15050 0.00000 0.00061 0.00093 0.00154 -1.14897 D20 1.10880 0.00000 0.00087 -0.00036 0.00052 1.10932 D21 -1.03538 0.00001 0.00094 -0.00048 0.00047 -1.03491 D22 -3.09891 0.00003 0.00063 -0.00019 0.00044 -3.09847 D23 -1.09049 0.00004 -0.00064 0.00074 0.00010 -1.09039 D24 1.02871 0.00004 -0.00059 0.00104 0.00044 1.02916 D25 3.10091 0.00002 -0.00032 0.00072 0.00039 3.10131 D26 -2.98039 0.00001 0.00004 0.00040 0.00044 -2.97994 D27 1.22880 0.00001 0.00025 -0.00007 0.00017 1.22897 D28 -0.86341 -0.00000 -0.00034 0.00053 0.00019 -0.86322 D29 1.29986 0.00003 0.00040 0.00033 0.00073 1.30059 D30 -2.93455 0.00002 -0.00014 0.00102 0.00088 -2.93367 D31 -0.84788 -0.00001 0.00019 0.00044 0.00063 -0.84725 D32 -0.86917 -0.00001 0.00059 -0.00010 0.00048 -0.86869 D33 1.17960 -0.00002 0.00004 0.00059 0.00063 1.18023 D34 -3.01692 -0.00005 0.00038 0.00001 0.00038 -3.01653 D35 -2.95643 0.00003 0.00054 0.00015 0.00069 -2.95574 D36 -0.90766 0.00002 -0.00000 0.00084 0.00084 -0.90682 D37 1.17901 -0.00001 0.00033 0.00026 0.00059 1.17960 D38 -1.50753 -0.00005 -0.00071 -0.00154 -0.00224 -1.50978 D39 0.65823 0.00000 -0.00089 -0.00108 -0.00197 0.65626 D40 2.72785 -0.00004 -0.00097 -0.00131 -0.00228 2.72557 D41 1.07536 -0.00000 0.00083 -0.00203 -0.00119 1.07417 D42 -3.08158 -0.00020 0.00174 -0.00444 -0.00274 -3.08432 D43 -0.97525 -0.00004 0.00109 -0.00378 -0.00271 -0.97796 D44 -0.99364 0.00007 0.00108 -0.00141 -0.00032 -0.99396 D45 1.13261 -0.00012 0.00199 -0.00383 -0.00187 1.13074 D46 -3.04425 0.00004 0.00134 -0.00317 -0.00184 -3.04609 D47 -3.07541 0.00003 0.00048 -0.00199 -0.00151 -3.07692 D48 -0.94917 -0.00017 0.00139 -0.00441 -0.00306 -0.95222 D49 1.15716 -0.00001 0.00073 -0.00375 -0.00302 1.15414 D50 -1.08598 0.00006 -0.00087 0.00180 0.00093 -1.08506 D51 2.96853 0.00004 -0.00075 0.00296 0.00220 2.97074 D52 0.94639 0.00002 -0.00067 0.00235 0.00168 0.94807 D53 0.93337 0.00004 -0.00074 0.00179 0.00104 0.93441 D54 -1.29530 0.00002 -0.00063 0.00295 0.00232 -1.29298 D55 2.96574 -0.00000 -0.00055 0.00234 0.00179 2.96754 D56 3.12274 0.00003 -0.00070 0.00143 0.00073 3.12346 D57 0.89407 0.00002 -0.00058 0.00258 0.00200 0.89607 D58 -1.12807 -0.00001 -0.00050 0.00198 0.00148 -1.12659 D59 1.05958 -0.00004 -0.00094 -0.00011 -0.00105 1.05853 D60 -3.08933 -0.00005 -0.00117 -0.00091 -0.00208 -3.09141 D61 -0.96391 -0.00003 -0.00083 -0.00060 -0.00143 -0.96534 D62 -0.95114 -0.00004 0.00007 -0.00125 -0.00118 -0.95233 D63 1.18314 -0.00005 -0.00016 -0.00206 -0.00222 1.18092 D64 -2.97463 -0.00003 0.00018 -0.00175 -0.00157 -2.97620 D65 3.11534 -0.00002 -0.00001 -0.00018 -0.00019 3.11514 D66 -1.03357 -0.00003 -0.00024 -0.00098 -0.00122 -1.03479 D67 1.09185 -0.00000 0.00010 -0.00067 -0.00057 1.09127 D68 -2.58567 -0.00006 0.00089 -0.00275 -0.00186 -2.58752 D69 -0.53485 -0.00001 -0.00023 -0.00132 -0.00155 -0.53639 D70 1.65834 -0.00008 -0.00017 -0.00266 -0.00283 1.65551 D71 -1.11534 0.00002 -0.00030 0.00108 0.00078 -1.11456 D72 0.97474 -0.00003 -0.00052 0.00162 0.00109 0.97583 D73 3.02169 0.00000 -0.00084 0.00196 0.00111 3.02280 D74 3.02561 0.00000 -0.00181 0.00331 0.00151 3.02712 D75 -1.16749 -0.00005 -0.00204 0.00386 0.00182 -1.16567 D76 0.87945 -0.00002 -0.00236 0.00419 0.00184 0.88129 D77 0.93239 0.00005 -0.00055 0.00217 0.00162 0.93401 D78 3.02247 -0.00000 -0.00078 0.00271 0.00193 3.02440 D79 -1.21377 0.00003 -0.00109 0.00304 0.00195 -1.21182 D80 0.75180 0.00019 0.00019 0.00049 0.00168 0.75349 D81 3.01906 0.00014 0.00665 0.00048 0.00612 3.02518 D82 2.87082 0.00017 0.00119 -0.00109 0.00108 2.87189 D83 -1.14511 0.00012 0.00765 -0.00110 0.00551 -1.13960 D84 -1.33578 0.00007 0.00037 0.00026 0.00162 -1.33415 D85 0.93148 0.00002 0.00683 0.00025 0.00606 0.93754 D86 -3.08852 -0.00008 -0.00238 0.00162 -0.00078 -3.08929 D87 1.07976 -0.00004 -0.00171 0.00117 -0.00055 1.07921 D88 -0.96974 -0.00002 -0.00223 0.00229 0.00006 -0.96968 D89 1.07050 -0.00004 -0.00232 0.00207 -0.00026 1.07025 D90 -1.04441 0.00000 -0.00164 0.00162 -0.00003 -1.04444 D91 -3.09391 0.00002 -0.00216 0.00274 0.00058 -3.09333 D92 -0.95309 -0.00010 -0.00212 0.00056 -0.00156 -0.95465 D93 -3.06800 -0.00005 -0.00145 0.00012 -0.00133 -3.06933 D94 1.16569 -0.00004 -0.00196 0.00124 -0.00072 1.16496 D95 -1.04121 0.00002 -0.00057 -0.00046 -0.00102 -1.04223 D96 1.07102 -0.00004 -0.00004 -0.00054 -0.00057 1.07045 D97 -3.13096 0.00002 -0.00007 0.00008 0.00001 -3.13095 D98 3.08253 -0.00004 0.00208 -0.00255 -0.00045 3.08207 D99 -1.08372 -0.00003 0.00214 -0.00260 -0.00045 -1.08417 D100 0.94013 -0.00005 0.00141 -0.00216 -0.00074 0.93940 D101 -1.08509 0.00000 0.00172 -0.00137 0.00036 -1.08473 D102 1.03185 0.00002 0.00178 -0.00142 0.00036 1.03221 D103 3.05570 -0.00000 0.00106 -0.00098 0.00008 3.05578 D104 0.99702 -0.00002 0.00201 -0.00262 -0.00060 0.99642 D105 3.11396 -0.00001 0.00206 -0.00267 -0.00060 3.11336 D106 -1.14537 -0.00003 0.00134 -0.00222 -0.00088 -1.14626 D107 0.65960 0.00005 -0.00074 0.00097 0.00023 0.65982 D108 -1.49111 -0.00005 -0.00088 -0.00002 -0.00090 -1.49201 D109 2.77877 -0.00002 -0.00099 0.00068 -0.00030 2.77847 D110 1.13606 -0.00003 0.00025 -0.00075 -0.00050 1.13556 D111 -2.94015 -0.00008 0.00040 -0.00224 -0.00185 -2.94200 D112 -0.89926 -0.00002 0.00033 -0.00154 -0.00121 -0.90047 D113 -0.94787 -0.00005 0.00069 -0.00115 -0.00045 -0.94832 D114 1.25911 -0.00010 0.00084 -0.00264 -0.00181 1.25731 D115 -2.98318 -0.00004 0.00078 -0.00194 -0.00116 -2.98435 D116 -3.00741 -0.00002 0.00094 -0.00107 -0.00013 -3.00753 D117 -0.80043 -0.00007 0.00108 -0.00256 -0.00148 -0.80191 D118 1.24046 -0.00001 0.00102 -0.00186 -0.00084 1.23962 D119 -1.05535 -0.00004 -0.00051 -0.00026 -0.00077 -1.05613 D120 1.04655 0.00000 -0.00003 -0.00039 -0.00042 1.04613 D121 -3.12863 -0.00003 -0.00008 -0.00060 -0.00067 -3.12930 D122 -0.78527 -0.00002 0.00096 -0.00195 -0.00099 -0.78626 D123 -2.86198 -0.00002 0.00106 -0.00222 -0.00116 -2.86314 D124 1.32230 -0.00002 0.00139 -0.00243 -0.00105 1.32126 D125 -2.96735 -0.00000 0.00077 -0.00092 -0.00014 -2.96748 D126 1.23912 -0.00000 0.00088 -0.00119 -0.00030 1.23882 D127 -0.85978 -0.00000 0.00121 -0.00140 -0.00019 -0.85997 D128 1.25775 -0.00002 0.00072 -0.00137 -0.00064 1.25711 D129 -0.81897 -0.00002 0.00083 -0.00164 -0.00081 -0.81978 D130 -2.91786 -0.00002 0.00115 -0.00185 -0.00070 -2.91856 D131 0.40942 -0.00000 -0.00085 0.00010 -0.00075 0.40867 D132 3.11793 -0.00001 -0.00132 0.00011 -0.00121 3.11672 D133 2.46153 0.00002 -0.00119 0.00037 -0.00081 2.46072 D134 -1.11315 0.00001 -0.00166 0.00038 -0.00128 -1.11442 D135 -1.70756 0.00002 -0.00131 0.00083 -0.00047 -1.70803 D136 1.00095 0.00001 -0.00178 0.00084 -0.00093 1.00002 D137 -2.62924 0.00003 -0.00007 0.00105 0.00099 -2.62826 D138 1.60410 0.00000 -0.00026 0.00101 0.00075 1.60485 D139 -0.51534 0.00000 -0.00024 0.00078 0.00053 -0.51481 D140 -0.92965 0.00001 -0.00057 -0.00060 -0.00116 -0.93081 D141 -3.01795 -0.00001 -0.00048 0.00007 -0.00041 -3.01835 D142 1.16090 -0.00000 -0.00090 -0.00011 -0.00101 1.15989 D143 -0.38305 -0.00009 0.02637 -0.00684 0.01830 -0.36476 D144 1.63211 -0.00106 0.03177 -0.00940 0.01908 1.65119 D145 -2.47437 0.00034 0.02820 0.00198 0.03201 -2.44236 D146 1.70471 0.00012 0.03155 -0.00497 0.02701 1.73172 D147 -2.56332 -0.00085 0.03696 -0.00752 0.02780 -2.53552 D148 -0.38661 0.00055 0.03338 0.00385 0.04073 -0.34588 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.097886 0.001800 NO RMS Displacement 0.012233 0.001200 NO Predicted change in Energy=-4.857840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982011 0.115825 0.770716 2 6 0 -0.762758 -1.337422 -1.250076 3 6 0 -3.339979 0.853631 -0.432502 4 6 0 0.752905 -0.474972 0.504004 5 6 0 -0.378674 -0.733847 1.516141 6 6 0 -1.721366 -0.678318 0.795806 7 6 0 -1.967089 0.739327 0.234639 8 6 0 -0.829886 0.976886 -0.770537 9 6 0 0.513595 0.937641 -0.048621 10 6 0 1.681868 1.426911 -0.882370 11 6 0 0.610463 -1.532788 -0.604794 12 7 0 2.899673 1.112061 -0.164944 13 7 0 2.013598 -0.618116 1.185471 14 7 0 4.250803 -0.083937 1.266795 15 8 0 -1.760591 -1.597198 -0.293683 16 8 0 -0.906168 -0.039404 -1.771738 17 8 0 -0.903409 -2.222117 -2.281223 18 8 0 -0.226653 -1.984073 2.154475 19 8 0 -1.880459 1.713216 1.248242 20 8 0 1.553685 2.822316 -1.033647 21 8 0 1.649751 -1.407914 -1.541469 22 8 0 -4.359849 0.903933 0.551663 23 1 0 -3.504505 0.041567 -1.138117 24 1 0 -3.383062 1.800910 -0.970749 25 1 0 -0.355226 0.066050 2.259470 26 1 0 -2.521389 -0.977653 1.472438 27 1 0 -0.965819 1.925176 -1.287547 28 1 0 0.449101 1.620172 0.800670 29 1 0 1.689186 0.950420 -1.863085 30 1 0 0.618551 -2.524286 -0.146933 31 1 0 3.758948 1.364972 -0.621201 32 1 0 4.270335 -0.696997 2.064026 33 1 0 4.817258 0.739893 1.381861 34 1 0 0.710219 -2.052847 2.370769 35 1 0 -2.751599 1.756573 1.655866 36 1 0 1.947734 3.086560 -1.864055 37 1 0 1.463201 -2.005602 -2.267217 38 1 0 -4.616002 0.013512 0.791835 39 1 0 -1.699590 -1.998347 -2.770365 40 1 0 -1.631366 -2.193992 3.657341 41 6 0 -2.463028 -2.061159 4.344064 42 17 0 -2.764995 -0.322403 4.491381 43 17 0 -3.872784 -2.889026 3.666148 44 17 0 -2.020187 -2.761630 5.903432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496534 0.000000 3 C 6.477627 3.480117 0.000000 4 C 2.321441 2.473429 4.403855 0.000000 5 C 3.545674 2.857232 3.884151 1.540100 0.000000 6 C 4.770015 2.353504 2.544704 2.499703 1.524725 7 C 5.016943 2.822708 1.530677 2.990894 2.517052 8 C 4.200887 2.364421 2.535750 2.497514 2.891211 9 C 2.727595 2.872017 3.873559 1.535624 2.457335 10 C 2.478308 3.708496 5.074443 2.530249 3.829825 11 C 3.199092 1.529801 4.618514 1.539057 2.472865 12 N 1.369206 4.537717 6.250731 2.752231 4.120799 13 N 1.283944 3.762638 5.783136 1.440220 2.417789 14 N 1.376892 5.748187 7.834961 3.601395 4.681518 15 O 5.153608 1.406358 2.918956 2.865897 2.435269 16 O 4.648237 1.406254 2.917962 2.849780 3.401566 17 O 5.465967 1.365918 4.337611 3.681492 4.112210 18 O 4.076749 3.506641 4.943462 2.441510 1.411965 19 O 5.140360 4.098445 2.386208 3.503808 2.883617 20 O 3.552596 4.766149 5.308959 3.725283 4.783485 21 O 3.072930 2.431065 5.589436 2.420470 3.730664 22 O 7.387286 4.605323 1.418184 5.295650 4.411609 23 H 6.761956 3.071046 1.088306 4.592267 4.173388 24 H 6.810753 4.097944 1.090368 4.945782 4.651447 25 H 3.654588 3.801675 4.095821 2.145302 1.092211 26 H 5.654690 3.261027 2.766314 3.451312 2.156984 27 H 4.805784 3.269126 2.741522 3.453169 3.908427 28 H 2.946115 3.797569 4.057761 2.137741 2.595865 29 H 3.050386 3.409110 5.229573 2.917443 4.304877 30 H 3.660356 2.129221 5.211702 2.154404 2.639307 31 H 2.025200 5.305115 7.119820 3.699699 5.108149 32 H 1.998276 6.060152 8.158063 3.854254 4.681327 33 H 2.032509 6.509909 8.357354 4.331916 5.402560 34 H 3.524818 3.973916 5.719271 2.444652 1.912025 35 H 6.029082 4.687515 2.350059 4.311396 3.442745 36 H 4.103293 5.224496 5.915676 4.440701 5.606550 37 H 4.004532 2.536914 5.883191 3.244536 4.395868 38 H 7.598731 4.565294 1.957814 5.398762 4.363268 39 H 6.239100 1.904142 4.036119 4.365421 4.660248 40 H 5.911946 5.056771 5.379051 4.310837 2.878541 41 C 6.867060 5.891445 5.663977 5.253977 3.755455 42 Cl 6.860281 6.164701 5.094928 5.319593 3.836126 43 Cl 8.025015 6.020714 5.575867 6.101132 4.634235 44 Cl 7.723114 7.401498 7.413234 6.486345 5.104390 6 7 8 9 10 6 C 0.000000 7 C 1.544346 0.000000 8 C 2.447012 1.536243 0.000000 9 C 2.884342 2.504667 1.525662 0.000000 10 C 4.339385 3.877546 2.554200 1.516372 0.000000 11 C 2.851179 3.537078 2.898368 2.534113 3.159869 12 N 5.048019 4.897343 3.780824 2.395271 1.448061 13 N 3.755718 4.311913 3.802026 2.488649 2.927139 14 N 6.020126 6.356515 5.575793 4.091536 3.674370 15 O 1.425786 2.404395 2.778401 3.414292 4.619774 16 O 2.768581 2.399484 1.428659 2.437104 3.104671 17 O 3.538429 4.028787 3.538531 4.120253 4.685707 18 O 2.405233 3.759228 4.205576 3.733365 4.949716 19 O 2.439149 1.408317 2.391936 2.831054 4.160727 20 O 5.131013 4.282901 3.025929 2.367290 1.409423 21 O 4.166484 4.565822 3.525650 3.003511 2.910614 22 O 3.086214 2.419277 3.770169 4.910390 6.231556 23 H 2.727247 2.176000 2.857188 4.258530 5.374295 24 H 3.468216 2.141238 2.690317 4.096277 5.079488 25 H 2.136056 2.674199 3.199354 2.615684 3.984074 26 H 1.089711 2.188016 3.422330 3.897833 5.384646 27 H 3.418975 2.173897 1.088590 2.167678 2.724460 28 H 3.161330 2.633297 2.125634 1.091469 2.095158 29 H 4.621077 4.220586 2.745921 2.162049 1.090366 30 H 3.125950 4.181183 3.839930 3.464913 4.157339 31 H 6.018038 5.823348 4.607636 3.323067 2.094351 32 H 6.124477 6.656962 6.070329 4.609601 4.460089 33 H 6.716278 6.880660 6.048076 4.539482 3.928028 34 H 3.206625 4.418966 4.628068 3.851640 4.861659 35 H 2.780248 1.915759 3.191916 3.773250 5.119272 36 H 5.891643 5.023928 3.655363 3.157595 1.946490 37 H 4.613595 5.055769 4.048893 3.806127 3.707797 38 H 2.976166 2.802502 4.207584 5.279502 6.668119 39 H 3.802700 4.073875 3.688863 4.574506 5.170220 40 H 3.239406 4.520172 5.504811 5.304917 6.685614 41 C 3.879749 4.997605 6.168956 6.094979 7.527443 42 Cl 3.856567 4.459123 5.755048 5.740076 7.191097 43 Cl 4.213632 5.345266 6.624853 6.905303 8.376782 44 Cl 5.524249 6.662937 7.741782 7.451952 8.791825 11 12 13 14 15 11 C 0.000000 12 N 3.525503 0.000000 13 N 2.451624 2.366909 0.000000 14 N 4.342129 2.303440 2.301531 0.000000 15 O 2.392245 5.392098 4.170253 6.392332 0.000000 16 O 2.427370 4.288600 4.195835 5.985735 2.311149 17 O 2.361652 5.482592 4.806217 6.612575 2.252909 18 O 2.918558 4.973898 2.797058 4.944300 2.914810 19 O 4.491656 5.020772 4.539023 6.389247 3.653868 20 O 4.476663 2.343353 4.119779 4.583971 5.573516 21 O 1.404661 3.131677 2.862231 4.050276 3.636376 22 O 5.654998 7.297773 6.583249 8.696587 3.704917 23 H 4.438016 6.565556 6.023596 8.120601 2.537687 24 H 5.214950 6.371545 6.294832 8.175276 3.825960 25 H 3.419480 4.191215 2.689402 4.714170 3.355598 26 H 3.798889 6.036211 4.558259 6.834003 2.020355 27 H 3.861130 4.106510 4.632610 6.146083 3.745203 28 H 3.455795 2.682516 2.757835 4.192159 4.053618 29 H 2.985509 2.091672 3.443725 4.174677 4.566656 30 H 1.092140 4.292652 2.712000 4.598607 2.557605 31 H 4.279046 1.005230 3.200461 2.430183 6.272721 32 H 4.606062 3.181149 2.423003 1.005883 6.537678 33 H 5.177741 2.491635 3.121421 1.006384 7.178966 34 H 3.022314 4.608708 2.272044 4.198940 3.662216 35 H 5.218615 5.972238 5.344860 7.250689 4.003826 36 H 4.971157 2.773412 4.798809 5.015814 6.177000 37 H 1.927269 4.025274 3.761530 4.894156 3.801903 38 H 5.626504 7.655560 6.671244 8.880051 3.453419 39 H 3.200436 6.133195 5.598343 7.441156 2.509700 40 H 4.860945 6.787500 4.677531 6.690811 3.997932 41 C 5.849506 7.691491 5.665621 7.645555 4.713532 42 Cl 6.231351 7.471780 5.818199 7.725039 5.052798 43 Cl 6.338756 8.749408 6.779402 8.922897 4.670165 44 Cl 7.126526 8.719844 6.566980 8.245832 6.310906 16 17 18 19 20 16 O 0.000000 17 O 2.241388 0.000000 18 O 4.433805 4.493337 0.000000 19 O 3.625080 5.375742 4.150456 0.000000 20 O 3.845139 5.748049 6.036150 4.269715 0.000000 21 O 2.908361 2.780070 4.184836 5.475977 4.261685 22 O 4.268019 5.453844 5.290831 2.699543 6.415861 23 H 2.675703 3.632721 5.068402 3.335663 5.773107 24 H 3.187999 4.904158 5.835755 2.681311 5.041695 25 H 4.070049 5.114109 2.056833 2.462128 4.699527 26 H 3.743518 4.272765 2.596897 2.775218 6.109538 27 H 2.024246 4.265129 5.260808 2.704019 2.686490 28 H 3.347870 5.107890 3.908966 2.373990 2.455601 29 H 2.779201 4.118420 5.331273 4.796309 2.051907 30 H 3.337574 2.638724 2.510513 5.113511 5.499718 31 H 5.005928 6.112320 5.899618 5.951387 2.675285 32 H 6.476242 6.926385 4.678424 6.656343 5.418610 33 H 6.581041 7.410650 5.784286 6.769389 4.563122 34 H 4.881294 4.926812 0.963972 4.706901 6.005723 35 H 4.287146 5.894613 4.540529 0.962768 5.186980 36 H 4.233784 6.040290 6.825530 5.121282 0.956387 37 H 3.118548 2.376535 4.733648 6.112947 4.983842 38 H 4.509720 5.312727 5.011339 3.252767 7.020455 39 H 2.337570 0.960853 5.140408 5.473355 6.069496 40 H 5.885836 5.983081 2.067824 4.596964 7.570553 41 C 6.626790 6.808286 3.130754 4.916239 8.300728 42 Cl 6.539265 7.276166 3.829551 3.929897 7.685453 43 Cl 6.818487 6.680807 4.049490 5.567428 9.173553 44 Cl 8.219477 8.278095 4.228007 6.458681 9.595628 21 22 23 24 25 21 O 0.000000 22 O 6.770607 0.000000 23 H 5.369361 2.081020 0.000000 24 H 5.995955 2.019014 1.771454 0.000000 25 H 4.543087 4.433470 4.632727 4.755191 0.000000 26 H 5.164026 2.787136 2.969903 3.798954 2.530020 27 H 4.244428 3.993127 3.164686 2.441078 4.050987 28 H 4.012042 4.868367 4.677808 4.225643 2.278230 29 H 2.380490 6.513370 5.322219 5.219893 4.685849 30 H 2.062618 6.084832 4.956373 5.949697 3.667268 31 H 3.603402 8.216022 7.401105 7.163834 5.187667 32 H 4.513586 8.906756 8.440814 8.603713 4.692148 33 H 4.815812 9.216042 8.722941 8.596847 5.289504 34 H 4.074833 6.144696 5.870499 6.540041 2.374298 35 H 6.293553 2.129019 3.363696 2.701817 2.994130 36 H 4.515878 7.098250 6.286961 5.555922 5.606296 37 H 0.958510 7.093616 5.490343 6.297350 5.299935 38 H 6.835526 0.957156 2.227314 2.796719 4.506764 39 H 3.616197 5.151318 3.175405 4.528470 5.600740 40 H 6.197683 5.165945 5.612735 6.359787 2.947943 41 C 7.209798 5.174167 5.963258 6.633949 3.648751 42 Cl 7.554045 4.423667 5.689516 5.892820 3.307463 43 Cl 7.733780 4.931915 5.639589 6.613330 4.804627 44 Cl 8.409967 6.895782 7.722987 8.362330 4.903706 26 27 28 29 30 26 H 0.000000 27 H 4.296944 0.000000 28 H 4.002971 2.540802 0.000000 29 H 5.707199 2.886251 3.013630 0.000000 30 H 3.856638 4.858903 4.254785 4.020575 0.000000 31 H 7.022382 4.804297 3.611362 2.449090 5.021290 32 H 6.823215 6.747306 4.644047 4.979811 4.643582 33 H 7.537500 6.478782 4.493715 4.512076 5.533645 34 H 3.522263 5.658361 4.003057 5.282377 2.563099 35 H 2.750025 3.446899 3.315788 5.723064 5.738793 36 H 6.900947 3.189039 3.390716 2.151730 6.016380 37 H 5.560454 4.723442 4.856601 2.992066 2.340528 38 H 2.415167 4.615421 5.313821 6.905200 5.892558 39 H 4.440557 4.258074 5.519316 4.582814 3.540168 40 H 2.654322 6.470116 5.199688 7.168577 4.432124 41 C 3.069793 7.060279 5.881185 8.052278 5.466230 42 Cl 3.098825 6.456364 5.265487 7.863780 6.149034 43 Cl 3.208111 7.494402 6.871864 8.732083 5.902941 44 Cl 4.802863 8.648006 7.164897 9.373235 6.605012 31 32 33 34 35 31 H 0.000000 32 H 3.423986 0.000000 33 H 2.350107 1.682001 0.000000 34 H 5.470660 3.821891 5.064100 0.000000 35 H 6.908372 7.449441 7.641748 5.196822 0.000000 36 H 2.790886 5.927866 4.927168 6.773380 6.020170 37 H 4.397794 5.324671 5.665970 4.698949 6.878160 38 H 8.600168 9.005014 9.479565 5.927183 2.694588 39 H 6.762134 7.791333 8.198064 5.678152 5.898955 40 H 7.747750 6.293626 7.441119 2.675484 4.568127 41 C 8.666327 7.238625 8.344046 3.736772 4.678115 42 Cl 8.458579 7.451728 8.263664 4.423635 3.516030 43 Cl 9.732481 8.583833 9.690400 4.835403 5.184581 44 Cl 9.643551 7.653393 8.913805 4.520752 6.244273 36 37 38 39 40 36 H 0.000000 37 H 5.131026 0.000000 38 H 7.718808 7.098684 0.000000 39 H 6.323025 3.202571 5.024172 0.000000 40 H 8.436824 6.686720 4.689589 6.431045 0.000000 41 C 9.192093 7.689434 4.643047 7.155550 1.086690 42 Cl 8.615242 8.147972 4.150386 7.528402 2.341705 43 Cl 10.008456 8.028574 4.151960 6.851626 2.346722 44 Cl 10.501408 8.914319 6.369309 8.713217 2.349110 41 42 43 44 41 C 0.000000 42 Cl 1.770920 0.000000 43 Cl 1.769844 2.914749 0.000000 44 Cl 1.765898 2.915211 2.907540 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.801765 -2.558251 -0.306000 2 6 0 -1.432938 1.240239 1.673042 3 6 0 0.019752 3.254502 -0.764919 4 6 0 -1.412590 -0.783917 0.251695 5 6 0 0.094574 -0.543432 0.045468 6 6 0 0.397050 0.940305 0.223848 7 6 0 -0.319759 1.765458 -0.867166 8 6 0 -1.818392 1.511918 -0.643875 9 6 0 -2.125637 0.030149 -0.837801 10 6 0 -3.605225 -0.293444 -0.911900 11 6 0 -1.761293 -0.253784 1.653858 12 7 0 -3.746255 -1.733537 -0.856009 13 7 0 -1.662756 -2.199639 0.165772 14 7 0 -3.169928 -3.884425 -0.266633 15 8 0 -0.048055 1.408265 1.494974 16 8 0 -2.145441 1.936438 0.680470 17 8 0 -1.785007 1.760999 2.885721 18 8 0 0.868799 -1.304104 0.948574 19 8 0 0.023754 1.316465 -2.157034 20 8 0 -4.096243 0.195855 -2.139076 21 8 0 -3.113114 -0.494847 1.949732 22 8 0 1.335155 3.490411 -1.239583 23 1 0 -0.110241 3.619809 0.251970 24 1 0 -0.650390 3.806201 -1.424797 25 1 0 0.342919 -0.822841 -0.980778 26 1 0 1.473525 1.107972 0.200195 27 1 0 -2.416181 2.124185 -1.316783 28 1 0 -1.708487 -0.267444 -1.801507 29 1 0 -4.148681 0.169963 -0.088002 30 1 0 -1.111904 -0.740730 2.384576 31 1 0 -4.687453 -2.086112 -0.874067 32 1 0 -2.412008 -4.496661 -0.016584 33 1 0 -3.712873 -4.217717 -1.045693 34 1 0 0.464210 -2.178918 0.964378 35 1 0 0.839441 1.770532 -2.392408 36 1 0 -5.018544 0.428300 -2.039038 37 1 0 -3.314889 -0.054355 2.776772 38 1 0 1.960195 3.359160 -0.526670 39 1 0 -1.713038 2.718091 2.840627 40 1 0 2.877919 -1.125239 0.493230 41 6 0 3.837793 -0.845548 0.067425 42 17 0 3.552863 -0.320230 -1.599613 43 17 0 4.505138 0.475635 1.037722 44 17 0 4.903814 -2.252582 0.114856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2469897 0.1147757 0.1006614 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3369.7642170306 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3369.7194686140 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68913 LenP2D= 141184. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.70D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002372 -0.001014 -0.001474 Ang= -0.34 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2981. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2930 549. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2981. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2148 1018. Error on total polarization charges = 0.01178 SCF Done: E(RwB97XD) = -2614.95262166 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68913 LenP2D= 141184. 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 0.000043966 0.000048123 -0.000029698 2 6 0.000070617 0.000038957 0.000045832 3 6 0.000001815 0.000032813 0.000022483 4 6 -0.000156282 0.000059751 -0.000087637 5 6 -0.000201949 -0.000245393 0.000353143 6 6 -0.000090032 -0.000262471 0.000125610 7 6 0.000086550 -0.000004336 0.000079118 8 6 0.000039576 -0.000018663 -0.000008906 9 6 0.000102912 -0.000007033 -0.000091795 10 6 0.000015915 0.000043089 -0.000012722 11 6 -0.000064737 0.000042798 -0.000007750 12 7 -0.000025404 -0.000036607 0.000022625 13 7 0.000046231 -0.000006814 0.000010970 14 7 0.000030487 -0.000018840 -0.000042894 15 8 -0.000041566 0.000044043 -0.000045570 16 8 -0.000028293 -0.000048088 -0.000016427 17 8 -0.000030660 -0.000011033 -0.000017458 18 8 0.000360894 -0.000016711 -0.000538291 19 8 -0.000085895 0.000026350 -0.000015680 20 8 0.000025318 0.000086627 0.000019407 21 8 -0.000010397 -0.000099530 -0.000024156 22 8 -0.000010668 -0.000017037 0.000045222 23 1 0.000030154 0.000000113 -0.000007113 24 1 0.000045774 -0.000001900 -0.000012044 25 1 -0.000027512 -0.000010254 -0.000012664 26 1 -0.000056521 -0.000097313 0.000187467 27 1 -0.000011998 -0.000000558 0.000020325 28 1 -0.000014256 -0.000000716 -0.000024299 29 1 -0.000003387 0.000017373 0.000038646 30 1 0.000024699 -0.000004648 -0.000028143 31 1 0.000013042 -0.000021635 0.000007501 32 1 0.000000582 -0.000001234 0.000011911 33 1 -0.000011991 0.000033611 0.000029541 34 1 -0.000075685 0.000196761 0.000136086 35 1 -0.000005701 0.000013962 0.000018745 36 1 0.000008159 -0.000028688 -0.000030373 37 1 0.000015855 -0.000001482 0.000008263 38 1 -0.000044674 0.000010653 -0.000027536 39 1 -0.000003091 0.000008136 -0.000006080 40 1 -0.000158425 0.000279305 0.000257564 41 6 0.000051987 -0.000807352 -0.000147489 42 17 -0.000079345 -0.000261342 0.000032459 43 17 -0.000103016 0.000667670 -0.000641182 44 17 0.000326953 0.000379545 0.000402990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807352 RMS 0.000155985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322805 RMS 0.000173689 Search for a local minimum. Step number 17 out of a maximum of 264 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 12 13 14 15 16 17 DE= 4.09D-05 DEPred=-4.86D-05 R=-8.42D-01 Trust test=-8.42D-01 RLast= 7.78D-02 DXMaxT set to 5.20D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00100 0.00370 0.00555 0.00756 0.00962 Eigenvalues --- 0.01233 0.01403 0.01420 0.01462 0.01553 Eigenvalues --- 0.01562 0.01585 0.01623 0.01649 0.01796 Eigenvalues --- 0.01973 0.02132 0.02164 0.02432 0.02721 Eigenvalues --- 0.02979 0.03156 0.03520 0.03727 0.04155 Eigenvalues --- 0.04402 0.04458 0.04525 0.04860 0.04888 Eigenvalues --- 0.05004 0.05070 0.05348 0.05409 0.05506 Eigenvalues --- 0.05609 0.05801 0.05904 0.05958 0.06155 Eigenvalues --- 0.06254 0.06273 0.06583 0.06863 0.07073 Eigenvalues --- 0.07567 0.07740 0.08172 0.08342 0.08880 Eigenvalues --- 0.09031 0.10001 0.10417 0.10941 0.11087 Eigenvalues --- 0.11426 0.11526 0.11809 0.12177 0.12636 Eigenvalues --- 0.13732 0.13927 0.14856 0.15306 0.15635 Eigenvalues --- 0.15989 0.15998 0.16001 0.16003 0.16005 Eigenvalues --- 0.16019 0.16128 0.17185 0.18377 0.18691 Eigenvalues --- 0.22142 0.22253 0.23701 0.24057 0.25039 Eigenvalues --- 0.25155 0.25654 0.26478 0.26787 0.27071 Eigenvalues --- 0.27428 0.27833 0.29397 0.29714 0.29813 Eigenvalues --- 0.30446 0.33250 0.34502 0.34549 0.34623 Eigenvalues --- 0.34655 0.34760 0.34962 0.35061 0.35119 Eigenvalues --- 0.36191 0.36536 0.37771 0.39006 0.39085 Eigenvalues --- 0.40399 0.41375 0.42792 0.44142 0.44267 Eigenvalues --- 0.44698 0.45716 0.46566 0.46651 0.46766 Eigenvalues --- 0.47867 0.48401 0.49496 0.51686 0.54926 Eigenvalues --- 0.55310 0.55814 0.55972 0.56212 0.56347 Eigenvalues --- 0.68840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.52883985D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05713901 RMS(Int)= 0.00327872 Iteration 2 RMS(Cart)= 0.00428917 RMS(Int)= 0.00030147 Iteration 3 RMS(Cart)= 0.00002823 RMS(Int)= 0.00030123 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00030123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58742 -0.00005 0.00000 -0.00001 -0.00001 2.58742 R2 2.42630 0.00004 0.00000 0.00027 0.00027 2.42657 R3 2.60195 0.00002 0.00000 -0.00040 -0.00040 2.60154 R4 2.89091 -0.00001 0.00000 -0.00014 -0.00013 2.89077 R5 2.65763 0.00003 0.00000 -0.00043 -0.00043 2.65720 R6 2.65744 -0.00003 0.00000 0.00017 0.00018 2.65761 R7 2.58121 0.00002 0.00000 -0.00005 -0.00005 2.58116 R8 2.89256 -0.00001 0.00000 -0.00016 -0.00018 2.89238 R9 2.67998 0.00005 0.00000 0.00014 0.00014 2.68011 R10 2.05660 0.00000 0.00000 -0.00008 -0.00008 2.05652 R11 2.06050 0.00000 0.00000 -0.00018 -0.00018 2.06032 R12 2.91037 0.00008 0.00000 0.00012 0.00013 2.91049 R13 2.90191 -0.00001 0.00000 0.00025 0.00025 2.90216 R14 2.90840 0.00011 0.00000 -0.00009 -0.00009 2.90830 R15 2.72162 0.00008 0.00000 -0.00039 -0.00039 2.72123 R16 2.88131 -0.00010 0.00000 -0.00062 -0.00063 2.88069 R17 2.66823 -0.00060 0.00000 0.00065 0.00067 2.66890 R18 2.06398 -0.00002 0.00000 -0.00008 -0.00008 2.06390 R19 2.91839 0.00007 0.00000 0.00028 0.00030 2.91869 R20 2.69435 -0.00005 0.00000 -0.00031 -0.00031 2.69403 R21 2.05926 0.00018 0.00000 0.00045 0.00045 2.05971 R22 2.90308 0.00010 0.00000 0.00026 0.00026 2.90334 R23 2.66133 0.00002 0.00000 -0.00050 -0.00050 2.66083 R24 2.88308 0.00004 0.00000 0.00035 0.00033 2.88341 R25 2.69977 0.00004 0.00000 0.00019 0.00019 2.69997 R26 2.05714 -0.00001 0.00000 0.00006 0.00006 2.05720 R27 2.86553 0.00007 0.00000 -0.00038 -0.00038 2.86515 R28 2.06258 -0.00002 0.00000 -0.00009 -0.00009 2.06248 R29 2.73644 0.00001 0.00000 0.00050 0.00050 2.73694 R30 2.66342 0.00005 0.00000 -0.00045 -0.00045 2.66297 R31 2.06049 -0.00004 0.00000 -0.00046 -0.00046 2.06003 R32 2.65443 0.00001 0.00000 -0.00015 -0.00015 2.65428 R33 2.06385 -0.00001 0.00000 0.00033 0.00033 2.06418 R34 1.89961 0.00000 0.00000 -0.00012 -0.00012 1.89949 R35 1.90084 0.00001 0.00000 -0.00010 -0.00010 1.90075 R36 1.90179 0.00002 0.00000 -0.00006 -0.00006 1.90172 R37 1.81575 0.00001 0.00000 0.00004 0.00004 1.81579 R38 1.82164 -0.00006 0.00000 0.00022 0.00022 1.82186 R39 3.90762 -0.00012 0.00000 -0.01240 -0.01239 3.89523 R40 1.81937 0.00001 0.00000 0.00007 0.00007 1.81944 R41 1.80731 0.00002 0.00000 -0.00011 -0.00011 1.80720 R42 1.81132 -0.00001 0.00000 0.00009 0.00009 1.81141 R43 1.80876 -0.00001 0.00000 0.00031 0.00031 1.80907 R44 2.05355 -0.00036 0.00000 0.00174 0.00171 2.05526 R45 3.34655 -0.00024 0.00000 0.00051 0.00051 3.34706 R46 3.34452 0.00002 0.00000 0.00057 0.00057 3.34509 R47 3.33706 0.00029 0.00000 -0.00188 -0.00188 3.33519 A1 2.20348 -0.00001 0.00000 -0.00026 -0.00026 2.20322 A2 1.99016 -0.00002 0.00000 0.00034 0.00034 1.99050 A3 2.08945 0.00003 0.00000 -0.00007 -0.00007 2.08939 A4 1.90335 0.00000 0.00000 -0.00089 -0.00089 1.90246 A5 1.94539 -0.00001 0.00000 0.00022 0.00022 1.94561 A6 1.90514 0.00003 0.00000 0.00030 0.00030 1.90543 A7 1.92881 0.00003 0.00000 0.00001 0.00001 1.92882 A8 1.89724 -0.00004 0.00000 0.00019 0.00018 1.89743 A9 1.88315 -0.00001 0.00000 0.00019 0.00019 1.88334 A10 1.92324 0.00010 0.00000 -0.00104 -0.00104 1.92220 A11 1.94170 -0.00003 0.00000 -0.00008 -0.00008 1.94162 A12 1.89174 -0.00008 0.00000 0.00088 0.00088 1.89262 A13 1.94732 -0.00002 0.00000 -0.00040 -0.00040 1.94692 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Maximum Force 0.001323 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.527059 0.001800 NO RMS Displacement 0.058786 0.001200 NO Predicted change in Energy=-1.366684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988222 0.118731 0.761271 2 6 0 -0.758486 -1.349396 -1.246048 3 6 0 -3.346676 0.818873 -0.403585 4 6 0 0.761350 -0.484717 0.503241 5 6 0 -0.363047 -0.752803 1.521070 6 6 0 -1.709352 -0.703376 0.807769 7 6 0 -1.968045 0.714683 0.253081 8 6 0 -0.837517 0.962887 -0.757251 9 6 0 0.509360 0.929070 -0.041046 10 6 0 1.670275 1.433580 -0.875625 11 6 0 0.618942 -1.539505 -0.608373 12 7 0 2.893559 1.122104 -0.165547 13 7 0 2.026826 -0.624623 1.176024 14 7 0 4.260922 -0.076796 1.248349 15 8 0 -1.749024 -1.618184 -0.284909 16 8 0 -0.912101 -0.050162 -1.762005 17 8 0 -0.899924 -2.231164 -2.279557 18 8 0 -0.200229 -2.002938 2.157701 19 8 0 -1.882818 1.687013 1.267931 20 8 0 1.530860 2.828930 -1.014753 21 8 0 1.653512 -1.407026 -1.549100 22 8 0 -4.358910 0.853862 0.589193 23 1 0 -3.508700 0.008166 -1.111269 24 1 0 -3.403706 1.768003 -0.937058 25 1 0 -0.340777 0.046140 2.265402 26 1 0 -2.505482 -1.011801 1.485294 27 1 0 -0.981581 1.912347 -1.269959 28 1 0 0.443401 1.606041 0.812509 29 1 0 1.677624 0.965923 -1.860310 30 1 0 0.634270 -2.532395 -0.153300 31 1 0 3.748588 1.388120 -0.622185 32 1 0 4.289433 -0.694204 2.041880 33 1 0 4.825321 0.748510 1.362639 34 1 0 0.740436 -2.072015 2.357308 35 1 0 -2.751621 1.721719 1.681422 36 1 0 1.918937 3.103818 -1.844451 37 1 0 1.465615 -2.002024 -2.276768 38 1 0 -4.600241 -0.040303 0.831453 39 1 0 -1.700074 -2.010632 -2.763709 40 1 0 -1.598413 -2.118649 3.667841 41 6 0 -2.473836 -1.968721 4.295554 42 17 0 -2.649883 -0.228950 4.577180 43 17 0 -3.878881 -2.610118 3.430755 44 17 0 -2.231683 -2.834515 5.814321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496948 0.000000 3 C 6.479044 3.479922 0.000000 4 C 2.321570 2.473375 4.404265 0.000000 5 C 3.545119 2.858189 3.882847 1.540167 0.000000 6 C 4.769195 2.353647 2.542725 2.498982 1.524394 7 C 5.017769 2.823268 1.530584 2.991778 2.517405 8 C 4.201760 2.364703 2.538050 2.498154 2.891274 9 C 2.728575 2.872433 3.874608 1.535754 2.455606 10 C 2.478959 3.712283 5.076464 2.531261 3.828683 11 C 3.199869 1.529731 4.618442 1.539008 2.473405 12 N 1.369201 4.540179 6.252131 2.752357 4.118912 13 N 1.284086 3.761608 5.783889 1.440015 2.418053 14 N 1.376678 5.747694 7.836240 3.601193 4.681074 15 O 5.152947 1.406130 2.916474 2.864944 2.435442 16 O 4.648437 1.406349 2.920219 2.849669 3.402021 17 O 5.466838 1.365891 4.336887 3.681558 4.113217 18 O 4.076483 3.510595 4.941956 2.442717 1.412320 19 O 5.142299 4.099268 2.385480 3.506107 2.885565 20 O 3.552935 4.770012 5.310764 3.725146 4.779759 21 O 3.073629 2.431645 5.591843 2.420478 3.731014 22 O 7.385822 4.602771 1.418256 5.293036 4.406436 23 H 6.762294 3.069986 1.088262 4.591612 4.171740 24 H 6.816243 4.100102 1.090273 4.949434 4.652146 25 H 3.653753 3.801616 4.093414 2.145158 1.092170 26 H 5.655359 3.259784 2.761673 3.451729 2.158330 27 H 4.806484 3.269451 2.745900 3.453689 3.908383 28 H 2.948021 3.796946 4.057487 2.137290 2.591633 29 H 3.050917 3.416526 5.233284 2.920666 4.307214 30 H 3.661420 2.129168 5.209757 2.154108 2.639149 31 H 2.025699 5.310076 7.121418 3.701040 5.107116 32 H 1.998492 6.059804 8.159648 3.854694 4.681906 33 H 2.033027 6.510404 8.360983 4.333045 5.403537 34 H 3.521256 3.969021 5.717014 2.440803 1.912404 35 H 6.030094 4.687687 2.348718 4.312474 3.443001 36 H 4.104133 5.230468 5.918087 4.441763 5.604259 37 H 4.005698 2.536717 5.884251 3.244482 4.396377 38 H 7.590453 4.559475 1.958297 5.389980 4.351671 39 H 6.240176 1.904499 4.035788 4.365775 4.661450 40 H 5.872924 5.044159 5.316198 4.272342 2.828479 41 C 6.832473 5.833982 5.533031 5.200993 3.692106 42 Cl 6.816910 6.224369 5.137263 5.319671 3.852771 43 Cl 7.856835 5.761838 5.171400 5.883825 4.411077 44 Cl 7.842345 7.363743 7.297452 6.533557 5.124191 6 7 8 9 10 6 C 0.000000 7 C 1.544504 0.000000 8 C 2.446593 1.536382 0.000000 9 C 2.882369 2.503999 1.525835 0.000000 10 C 4.338465 3.876618 2.554327 1.516171 0.000000 11 C 2.850530 3.537792 2.899208 2.535297 3.164800 12 N 5.046435 4.896574 3.781057 2.395238 1.448326 13 N 3.755108 4.313301 3.802921 2.489564 2.927899 14 N 6.019210 6.357440 5.576510 4.092496 3.674772 15 O 1.425620 2.404095 2.777747 3.412956 4.621019 16 O 2.768760 2.400120 1.428762 2.437446 3.107383 17 O 3.538487 4.029038 3.538823 4.121176 4.691193 18 O 2.405957 3.760082 4.207042 3.732919 4.950708 19 O 2.440451 1.408052 2.391312 2.830268 4.157347 20 O 5.128133 4.280162 3.026159 2.366651 1.409183 21 O 4.166390 4.567842 3.528277 3.006768 2.919399 22 O 3.081059 2.418382 3.771605 4.909471 6.231600 23 H 2.725189 2.175829 2.858677 4.258902 5.376720 24 H 3.467416 2.141736 2.695527 4.101065 5.085361 25 H 2.135291 2.672899 3.197438 2.611896 3.979368 26 H 1.089949 2.188135 3.422062 3.896918 5.384308 27 H 3.418862 2.174205 1.088622 2.167940 2.723428 28 H 3.157178 2.631075 2.125687 1.091420 2.093982 29 H 4.623506 4.221427 2.746395 2.162387 1.090120 30 H 3.124344 4.180993 3.840301 3.465537 4.162213 31 H 6.017327 5.822328 4.607757 3.322807 2.094202 32 H 6.124420 6.658888 6.071795 4.611133 4.460861 33 H 6.716979 6.883465 6.050424 4.542076 3.928544 34 H 3.205574 4.419200 4.626127 3.848638 4.858565 35 H 2.780410 1.915273 3.191668 3.772159 5.116119 36 H 5.890118 5.021578 3.655630 3.157326 1.946832 37 H 4.613162 5.056743 4.050191 3.808436 3.715974 38 H 2.966053 2.798744 4.205765 5.273420 6.663769 39 H 3.803217 4.074331 3.689403 4.575625 5.175588 40 H 3.193011 4.452526 5.445757 5.242819 6.629159 41 C 3.788163 4.878326 6.066523 6.008557 7.449188 42 Cl 3.913839 4.478078 5.758585 5.714004 7.152682 43 Cl 3.901612 4.980281 6.289328 6.620869 8.104908 44 Cl 5.466273 6.602553 7.716834 7.480857 8.842923 11 12 13 14 15 11 C 0.000000 12 N 3.529043 0.000000 13 N 2.450148 2.366875 0.000000 14 N 4.341769 2.303508 2.301419 0.000000 15 O 2.391250 5.392309 4.168757 6.391104 0.000000 16 O 2.427571 4.290213 4.195153 5.985241 2.311048 17 O 2.361821 5.486707 4.804985 6.612243 2.252850 18 O 2.921811 4.973419 2.797002 4.943563 2.917729 19 O 4.493299 5.018741 4.542843 6.391944 3.654250 20 O 4.481068 2.343364 4.119772 4.584552 5.573790 21 O 1.404584 3.138221 2.859689 4.048928 3.635934 22 O 5.651670 7.296566 6.580874 8.694948 3.699536 23 H 4.436847 6.566899 6.022805 8.120471 2.534629 24 H 5.218174 6.377143 6.299242 8.180820 3.824858 25 H 3.419636 4.186662 2.691135 4.714355 3.355178 26 H 3.797885 6.035600 4.559317 6.834808 2.018303 27 H 3.861950 4.106204 4.633526 6.146740 3.744856 28 H 3.456036 2.682175 2.759572 4.194683 4.050516 29 H 2.994215 2.091677 3.445447 4.174261 4.571806 30 H 1.092317 4.296499 2.710334 4.598608 2.556010 31 H 4.285541 1.005165 3.201430 2.430507 6.274978 32 H 4.605527 3.181222 2.423620 1.005831 6.536868 33 H 5.178179 2.491312 3.122802 1.006349 7.178974 34 H 3.015559 4.604686 2.268298 4.195773 3.658509 35 H 5.219141 5.969831 5.347364 7.252446 4.003325 36 H 4.977784 2.774130 4.799603 5.016634 6.179273 37 H 1.927257 4.031929 3.759517 4.893536 3.801149 38 H 5.617880 7.648675 6.661695 8.871040 3.444621 39 H 3.200823 6.137258 5.597527 7.441089 2.510152 40 H 4.851606 6.736109 4.645818 6.659949 3.987152 41 C 5.813605 7.633056 5.638619 7.630321 4.650685 42 Cl 6.268392 7.419471 5.796208 7.672255 5.136286 43 Cl 6.139314 8.528119 6.625962 8.799830 4.396178 44 Cl 7.145216 8.813726 6.673254 8.402800 6.238031 16 17 18 19 20 16 O 0.000000 17 O 2.241601 0.000000 18 O 4.436687 4.497879 0.000000 19 O 3.624994 5.376138 4.151932 0.000000 20 O 3.849106 5.754389 6.033912 4.262373 0.000000 21 O 2.910117 2.780793 4.187105 5.478538 4.271287 22 O 4.269178 5.450843 5.283573 2.699233 6.415834 23 H 2.677533 3.631144 5.067216 3.335058 5.776088 24 H 3.192860 4.905565 5.836077 2.679857 5.047925 25 H 4.068868 5.114236 2.056715 2.462784 4.691094 26 H 3.742801 4.270686 2.597821 2.778229 6.106841 27 H 2.024445 4.265517 5.262018 2.702572 2.686562 28 H 3.347912 5.107791 3.904937 2.371763 2.452940 29 H 2.783661 4.128060 5.337123 4.794018 2.051171 30 H 3.337765 2.639216 2.513451 5.114590 5.503616 31 H 5.008978 6.120029 5.900865 5.947656 2.673641 32 H 6.476131 6.925784 4.677955 6.660771 5.418967 33 H 6.581739 7.410970 5.784354 6.774134 4.564386 34 H 4.877244 4.921039 0.964088 4.711528 6.001236 35 H 4.287258 5.894355 4.539770 0.962807 5.180243 36 H 4.239006 6.049573 6.825471 5.113473 0.956329 37 H 3.119019 2.376612 4.737041 6.114400 4.993501 38 H 4.508713 5.307598 4.997097 3.249388 7.016507 39 H 2.338323 0.960874 5.144888 5.473582 6.076113 40 H 5.850888 5.989331 2.061269 4.508162 7.496505 41 C 6.543233 6.765956 3.121037 4.783325 8.200879 42 Cl 6.575494 7.354323 3.873205 3.900055 7.622268 43 Cl 6.505375 6.451779 3.939773 5.208398 8.866289 44 Cl 8.178914 8.224869 4.264879 6.421494 9.636784 21 22 23 24 25 21 O 0.000000 22 O 6.770017 0.000000 23 H 5.370558 2.080776 0.000000 24 H 6.002571 2.019284 1.771553 0.000000 25 H 4.543050 4.428034 4.630236 4.754166 0.000000 26 H 5.163427 2.778289 2.964611 3.794985 2.532540 27 H 4.247337 3.997898 3.168189 2.449153 4.048721 28 H 4.014989 4.865987 4.676882 4.229356 2.271370 29 H 2.393391 6.515547 5.326942 5.226437 4.684169 30 H 2.062419 6.078640 4.953418 5.950878 3.667380 31 H 3.614049 8.214888 7.403492 7.169293 5.182853 32 H 4.511244 8.905090 8.440766 8.609350 4.694348 33 H 4.815073 9.217343 8.724921 8.604933 5.291207 34 H 4.066442 6.139244 5.866288 6.540069 2.379926 35 H 6.295277 2.128266 3.362820 2.698850 2.993454 36 H 4.528288 7.099035 6.291253 5.562221 5.598803 37 H 0.958556 7.091890 5.490269 6.302239 5.299937 38 H 6.829670 0.957319 2.228897 2.798088 4.495188 39 H 3.617480 5.149435 3.174465 4.529581 5.600889 40 H 6.188530 5.092567 5.568881 6.290488 2.869634 41 C 7.177081 5.025693 5.849168 6.496768 3.568070 42 Cl 7.578812 4.471833 5.757799 5.912943 3.279019 43 Cl 7.540143 4.506002 5.255704 6.202541 4.575143 44 Cl 8.447038 6.740265 7.594433 8.254570 4.946568 26 27 28 29 30 26 H 0.000000 27 H 4.297016 0.000000 28 H 4.000206 2.541864 0.000000 29 H 5.709889 2.883678 3.012809 0.000000 30 H 3.854249 4.859387 4.253924 4.029976 0.000000 31 H 7.022427 4.803011 3.609722 2.449509 5.028844 32 H 6.825065 6.748775 4.646981 4.980427 4.643057 33 H 7.540187 6.481142 4.498803 4.510285 5.534196 34 H 3.524265 5.656638 4.000341 5.281638 2.554677 35 H 2.751579 3.446742 3.313088 5.721302 5.738287 36 H 6.899349 3.187891 3.388212 2.151530 6.023061 37 H 5.559070 4.724905 4.858671 3.004512 2.341270 38 H 2.399861 4.617735 5.305575 6.904322 5.880507 39 H 4.438510 4.258790 5.519434 4.591825 3.540570 40 H 2.609865 6.404006 5.118129 7.127936 4.444905 41 C 2.968882 6.947263 5.781072 7.983822 5.456221 42 Cl 3.192721 6.446505 5.206568 7.848332 6.202335 43 Cl 2.868041 7.137489 6.581286 8.465115 5.763681 44 Cl 4.705074 8.618729 7.203661 9.414137 6.627025 31 32 33 34 35 31 H 0.000000 32 H 3.424300 0.000000 33 H 2.346909 1.682251 0.000000 34 H 5.467988 3.820109 5.062708 0.000000 35 H 6.904390 7.452720 7.645836 5.200356 0.000000 36 H 2.790193 5.928557 4.927471 6.770000 6.012994 37 H 4.409386 5.323068 5.665540 4.690996 6.878852 38 H 8.593974 8.995500 9.473416 5.914298 2.691573 39 H 6.769458 7.791076 8.198805 5.673154 5.898761 40 H 7.700142 6.272123 7.402630 2.681397 4.474838 41 C 8.612264 7.241908 8.322441 3.754865 4.531026 42 Cl 8.401711 7.402588 8.195571 4.451852 3.492975 43 Cl 9.517904 8.504178 9.556182 4.772832 4.805798 44 Cl 9.747969 7.831807 9.080576 4.622319 6.173367 36 37 38 39 40 36 H 0.000000 37 H 5.144125 0.000000 38 H 7.716583 7.092531 0.000000 39 H 6.332447 3.202932 5.021788 0.000000 40 H 8.368470 6.688815 4.623374 6.433261 0.000000 41 C 9.095426 7.662623 4.498932 7.101666 1.087596 42 Cl 8.556799 8.188878 4.227287 7.613487 2.345943 43 Cl 9.700081 7.842782 3.725679 6.593783 2.344842 44 Cl 10.542687 8.934695 6.184388 8.633887 2.349653 41 42 43 44 41 C 0.000000 42 Cl 1.771189 0.000000 43 Cl 1.770147 2.914565 0.000000 44 Cl 1.764905 2.914512 2.906028 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.852386 -2.518404 -0.283212 2 6 0 -1.409891 1.274673 1.654395 3 6 0 0.144675 3.203414 -0.789606 4 6 0 -1.423381 -0.773915 0.268506 5 6 0 0.093151 -0.579870 0.082524 6 6 0 0.434362 0.897305 0.241604 7 6 0 -0.239581 1.724326 -0.875236 8 6 0 -1.748457 1.516928 -0.673374 9 6 0 -2.092937 0.040777 -0.847968 10 6 0 -3.578881 -0.243404 -0.947907 11 6 0 -1.779510 -0.209732 1.655378 12 7 0 -3.760962 -1.678066 -0.868901 13 7 0 -1.712891 -2.183080 0.204625 14 7 0 -3.259348 -3.832294 -0.225602 15 8 0 -0.018269 1.399891 1.496564 16 8 0 -2.085955 1.972925 0.637932 17 8 0 -1.766563 1.826572 2.851830 18 8 0 0.832579 -1.348051 1.008694 19 8 0 0.111124 1.245634 -2.152135 20 8 0 -4.029702 0.235865 -2.194044 21 8 0 -3.141682 -0.409289 1.933799 22 8 0 1.476141 3.388863 -1.241556 23 1 0 0.007519 3.588763 0.218863 24 1 0 -0.494365 3.765732 -1.470870 25 1 0 0.348842 -0.882307 -0.935311 26 1 0 1.515394 1.036324 0.235913 27 1 0 -2.317550 2.133704 -1.366786 28 1 0 -1.665655 -0.285014 -1.797961 29 1 0 -4.127228 0.249959 -0.145241 30 1 0 -1.155112 -0.701588 2.404620 31 1 0 -4.710918 -2.004725 -0.904058 32 1 0 -2.524493 -4.461506 0.049671 33 1 0 -3.800125 -4.165280 -1.006255 34 1 0 0.395213 -2.206592 1.041598 35 1 0 0.944302 1.671027 -2.379846 36 1 0 -4.946972 0.495836 -2.119233 37 1 0 -3.344706 0.052552 2.748853 38 1 0 2.083328 3.243505 -0.515845 39 1 0 -1.666616 2.780358 2.791989 40 1 0 2.821200 -1.209697 0.484218 41 6 0 3.772603 -0.884994 0.069169 42 17 0 3.531641 -0.560944 -1.655371 43 17 0 4.263609 0.586455 0.921911 44 17 0 4.959478 -2.168387 0.312313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2498936 0.1163136 0.1024925 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3382.4653886730 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3382.4202271839 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69051 LenP2D= 141551. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.71D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999893 0.012803 0.004064 0.005736 Ang= 1.67 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26551875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2960 2293. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2972 2889. Error on total polarization charges = 0.01174 SCF Done: E(RwB97XD) = -2614.95272010 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69051 LenP2D= 141551. 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 -0.000132467 0.000141342 0.000033275 2 6 0.000117590 0.000101950 0.000077339 3 6 0.000036236 -0.000097285 0.000003819 4 6 -0.000215517 0.000048181 -0.000007566 5 6 -0.000012570 -0.000364974 0.000251255 6 6 -0.000479888 -0.000050331 0.000247342 7 6 0.000197797 -0.000168908 -0.000183314 8 6 -0.000127435 -0.000070180 0.000014192 9 6 0.000183072 0.000009149 -0.000148178 10 6 0.000193885 -0.000157225 0.000136093 11 6 -0.000114215 -0.000055303 -0.000023705 12 7 -0.000125827 -0.000056071 -0.000067899 13 7 0.000199362 0.000166240 0.000041698 14 7 0.000093608 -0.000032297 -0.000062117 15 8 -0.000034782 -0.000109485 -0.000130234 16 8 0.000013032 -0.000006721 0.000017598 17 8 0.000002438 -0.000018411 -0.000051330 18 8 0.000513483 0.000049718 -0.000830159 19 8 -0.000085446 -0.000019369 0.000143818 20 8 -0.000001922 0.000194374 0.000087681 21 8 -0.000017667 0.000075621 -0.000076836 22 8 -0.000067915 0.000045547 0.000034293 23 1 0.000006240 0.000019039 -0.000060069 24 1 0.000030010 0.000042389 -0.000000989 25 1 0.000017146 0.000062153 0.000034302 26 1 0.000325312 0.000267183 -0.000055866 27 1 -0.000001189 -0.000015998 0.000021609 28 1 -0.000018714 0.000017192 -0.000031797 29 1 -0.000025789 -0.000091303 -0.000140854 30 1 -0.000007482 0.000049721 -0.000076412 31 1 0.000033391 -0.000090936 0.000029114 32 1 -0.000010285 -0.000024483 0.000012144 33 1 -0.000031147 0.000047795 0.000037327 34 1 -0.000137632 0.000281250 0.000278218 35 1 0.000015951 -0.000011121 0.000127733 36 1 0.000042067 -0.000051447 -0.000114694 37 1 0.000015151 0.000025556 0.000045081 38 1 0.000049962 0.000066723 -0.000071502 39 1 0.000017113 0.000035384 0.000037298 40 1 -0.000740982 0.000373752 0.000486473 41 6 0.000571468 -0.000437235 0.000024759 42 17 -0.000006863 -0.000586831 -0.000393051 43 17 -0.000608740 0.000267876 -0.000365370 44 17 0.000330161 0.000127783 0.000669484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830159 RMS 0.000206906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719060 RMS 0.000148867 Search for a local minimum. Step number 18 out of a maximum of 264 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 12 13 14 15 16 17 18 DE= -9.84D-05 DEPred=-1.37D-04 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 8.7511D-01 1.0995D+00 Trust test= 7.20D-01 RLast= 3.67D-01 DXMaxT set to 8.75D-01 ITU= 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00184 0.00375 0.00600 0.00828 0.00928 Eigenvalues --- 0.01232 0.01338 0.01406 0.01441 0.01554 Eigenvalues --- 0.01566 0.01590 0.01622 0.01646 0.01790 Eigenvalues --- 0.01970 0.02132 0.02162 0.02426 0.02679 Eigenvalues --- 0.02930 0.03123 0.03417 0.03725 0.04151 Eigenvalues --- 0.04395 0.04438 0.04523 0.04855 0.04888 Eigenvalues --- 0.05008 0.05074 0.05320 0.05380 0.05498 Eigenvalues --- 0.05600 0.05794 0.05899 0.05942 0.06154 Eigenvalues --- 0.06258 0.06268 0.06586 0.06857 0.07067 Eigenvalues --- 0.07553 0.07722 0.08032 0.08147 0.08824 Eigenvalues --- 0.09019 0.09971 0.10410 0.10582 0.11064 Eigenvalues --- 0.11413 0.11471 0.11812 0.12143 0.12638 Eigenvalues --- 0.13524 0.13916 0.14279 0.15304 0.15383 Eigenvalues --- 0.15974 0.15998 0.16000 0.16002 0.16006 Eigenvalues --- 0.16019 0.16038 0.17230 0.18381 0.18740 Eigenvalues --- 0.21793 0.22230 0.22606 0.23981 0.25021 Eigenvalues --- 0.25148 0.25586 0.26338 0.26655 0.27061 Eigenvalues --- 0.27359 0.27635 0.29406 0.29702 0.29799 Eigenvalues --- 0.30318 0.32614 0.33961 0.34530 0.34604 Eigenvalues --- 0.34642 0.34760 0.34942 0.34974 0.35062 Eigenvalues --- 0.35879 0.36381 0.36535 0.38970 0.39053 Eigenvalues --- 0.40335 0.41212 0.42768 0.44141 0.44238 Eigenvalues --- 0.44696 0.45439 0.46562 0.46651 0.46763 Eigenvalues --- 0.47824 0.48330 0.49486 0.51656 0.54926 Eigenvalues --- 0.55309 0.55811 0.55989 0.56202 0.56318 Eigenvalues --- 0.68802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.51150789D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01161 0.64884 0.87032 -0.37644 0.24079 RFO-DIIS coefs: -0.19817 -0.23015 0.23098 -0.19778 0.00000 Iteration 1 RMS(Cart)= 0.04118643 RMS(Int)= 0.00175978 Iteration 2 RMS(Cart)= 0.00207152 RMS(Int)= 0.00006065 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00006058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58742 -0.00019 -0.00007 -0.00006 -0.00013 2.58729 R2 2.42657 -0.00014 -0.00024 0.00010 -0.00014 2.42643 R3 2.60154 0.00005 0.00035 0.00002 0.00037 2.60191 R4 2.89077 -0.00007 0.00022 -0.00022 0.00001 2.89078 R5 2.65720 0.00001 0.00039 -0.00011 0.00028 2.65748 R6 2.65761 -0.00008 -0.00005 -0.00002 -0.00007 2.65755 R7 2.58116 -0.00000 0.00002 0.00012 0.00014 2.58131 R8 2.89238 -0.00001 0.00010 0.00001 0.00011 2.89249 R9 2.68011 -0.00001 -0.00008 -0.00005 -0.00012 2.67999 R10 2.05652 0.00002 0.00008 -0.00002 0.00006 2.05658 R11 2.06032 0.00004 0.00015 0.00006 0.00020 2.06052 R12 2.91049 0.00017 0.00035 0.00019 0.00054 2.91104 R13 2.90216 -0.00010 -0.00021 -0.00010 -0.00032 2.90183 R14 2.90830 0.00005 0.00002 0.00038 0.00040 2.90871 R15 2.72123 0.00014 0.00042 0.00029 0.00071 2.72194 R16 2.88069 0.00005 0.00025 0.00011 0.00036 2.88105 R17 2.66890 -0.00013 -0.00031 -0.00075 -0.00106 2.66784 R18 2.06390 0.00007 -0.00002 0.00011 0.00009 2.06399 R19 2.91869 0.00002 -0.00035 0.00029 -0.00005 2.91864 R20 2.69403 0.00012 0.00027 0.00007 0.00034 2.69437 R21 2.05971 -0.00035 -0.00037 -0.00031 -0.00068 2.05902 R22 2.90334 0.00005 -0.00011 0.00004 -0.00007 2.90327 R23 2.66083 0.00017 0.00035 0.00007 0.00042 2.66125 R24 2.88341 -0.00008 -0.00024 -0.00030 -0.00055 2.88286 R25 2.69997 -0.00011 -0.00024 0.00008 -0.00015 2.69982 R26 2.05720 -0.00002 -0.00006 -0.00001 -0.00007 2.05713 R27 2.86515 0.00014 0.00042 0.00010 0.00051 2.86566 R28 2.06248 -0.00001 0.00007 0.00002 0.00009 2.06258 R29 2.73694 -0.00012 -0.00043 0.00000 -0.00042 2.73652 R30 2.66297 0.00014 0.00034 0.00016 0.00050 2.66347 R31 2.06003 0.00017 0.00039 -0.00004 0.00035 2.06038 R32 2.65428 0.00003 0.00019 0.00003 0.00022 2.65450 R33 2.06418 -0.00008 -0.00036 -0.00005 -0.00041 2.06377 R34 1.89949 -0.00001 0.00006 0.00005 0.00011 1.89960 R35 1.90075 0.00003 0.00007 0.00003 0.00010 1.90084 R36 1.90172 0.00002 0.00006 0.00002 0.00008 1.90181 R37 1.81579 -0.00002 -0.00003 -0.00000 -0.00003 1.81576 R38 1.82186 -0.00010 -0.00034 0.00007 -0.00027 1.82159 R39 3.89523 0.00062 0.00832 0.00345 0.01178 3.90702 R40 1.81944 0.00004 -0.00004 -0.00003 -0.00006 1.81938 R41 1.80720 0.00010 0.00012 0.00001 0.00014 1.80734 R42 1.81141 -0.00005 -0.00008 -0.00001 -0.00009 1.81132 R43 1.80907 -0.00009 -0.00021 -0.00011 -0.00032 1.80875 R44 2.05526 -0.00034 -0.00058 -0.00097 -0.00155 2.05371 R45 3.34706 -0.00064 -0.00058 -0.00026 -0.00084 3.34622 R46 3.34509 0.00057 0.00038 0.00008 0.00046 3.34556 R47 3.33519 0.00056 0.00191 -0.00030 0.00161 3.33680 A1 2.20322 0.00001 0.00023 0.00003 0.00026 2.20347 A2 1.99050 -0.00002 -0.00028 -0.00001 -0.00029 1.99021 A3 2.08939 0.00001 0.00004 -0.00000 0.00004 2.08942 A4 1.90246 0.00002 0.00097 -0.00015 0.00082 1.90328 A5 1.94561 -0.00001 -0.00019 0.00016 -0.00003 1.94558 A6 1.90543 0.00004 -0.00027 0.00010 -0.00017 1.90527 A7 1.92882 0.00003 -0.00007 -0.00004 -0.00011 1.92871 A8 1.89743 -0.00002 -0.00019 -0.00007 -0.00026 1.89716 A9 1.88334 -0.00005 -0.00028 0.00001 -0.00027 1.88307 A10 1.92220 0.00010 0.00091 0.00038 0.00129 1.92349 A11 1.94162 0.00001 -0.00002 0.00012 0.00010 1.94172 A12 1.89262 -0.00009 -0.00087 -0.00062 -0.00149 1.89113 A13 1.94692 -0.00000 0.00047 0.00017 0.00063 1.94756 A14 1.85845 -0.00004 -0.00030 0.00005 -0.00025 1.85820 A15 1.89921 0.00001 -0.00026 -0.00013 -0.00039 1.89882 A16 1.84904 0.00014 0.00189 0.00069 0.00258 1.85162 A17 1.86553 -0.00001 -0.00072 -0.00071 -0.00144 1.86409 A18 1.89220 -0.00004 -0.00031 -0.00039 -0.00070 1.89149 A19 1.93881 -0.00010 -0.00124 0.00052 -0.00073 1.93809 A20 1.98146 -0.00008 -0.00127 -0.00016 -0.00143 1.98002 A21 1.93070 0.00010 0.00170 0.00002 0.00172 1.93243 A22 1.90698 -0.00007 0.00063 -0.00006 0.00057 1.90755 A23 1.94744 -0.00023 -0.00068 -0.00098 -0.00166 1.94579 A24 1.88406 0.00008 0.00015 0.00022 0.00037 1.88444 A25 1.91925 0.00034 -0.00149 0.00112 -0.00036 1.91889 A26 1.88934 -0.00009 0.00102 -0.00075 0.00026 1.88960 A27 1.91554 -0.00004 0.00045 0.00043 0.00088 1.91642 A28 1.92383 -0.00006 -0.00019 -0.00126 -0.00145 1.92237 A29 1.94165 0.00004 -0.00088 0.00072 -0.00016 1.94149 A30 1.92309 -0.00004 -0.00130 -0.00014 -0.00145 1.92164 A31 1.88518 -0.00004 0.00033 -0.00001 0.00032 1.88551 A32 1.93982 0.00005 -0.00010 0.00021 0.00011 1.93993 A33 1.84890 0.00006 0.00224 0.00058 0.00282 1.85172 A34 1.94706 0.00013 0.00158 0.00095 0.00253 1.94959 A35 1.94944 -0.00020 -0.00210 -0.00111 -0.00321 1.94622 A36 1.89308 0.00003 0.00039 -0.00010 0.00029 1.89337 A37 1.83511 0.00005 0.00063 0.00044 0.00106 1.83617 A38 1.94446 -0.00014 -0.00139 -0.00017 -0.00156 1.94290 A39 1.89428 0.00012 0.00083 -0.00004 0.00080 1.89507 A40 1.91483 0.00002 0.00098 -0.00012 0.00085 1.91568 A41 1.88545 0.00000 -0.00054 0.00019 -0.00035 1.88510 A42 1.93182 0.00005 -0.00014 -0.00035 -0.00049 1.93134 A43 1.93955 -0.00000 -0.00012 0.00008 -0.00004 1.93951 A44 1.93608 -0.00007 -0.00004 -0.00008 -0.00012 1.93595 A45 1.85489 -0.00000 -0.00019 0.00030 0.00011 1.85501 A46 1.90879 -0.00000 -0.00027 -0.00058 -0.00085 1.90794 A47 1.95603 -0.00005 -0.00115 0.00027 -0.00088 1.95515 A48 1.87942 -0.00001 0.00061 0.00007 0.00068 1.88011 A49 1.99340 0.00008 -0.00022 0.00066 0.00044 1.99384 A50 1.87548 -0.00008 0.00002 -0.00035 -0.00032 1.87516 A51 1.84457 0.00005 0.00117 -0.00011 0.00106 1.84563 A52 1.88103 -0.00001 0.00005 -0.00026 -0.00023 1.88080 A53 1.88397 0.00012 0.00053 0.00035 0.00089 1.88486 A54 1.93866 -0.00006 -0.00091 -0.00037 -0.00128 1.93738 A55 1.92294 -0.00009 -0.00011 -0.00003 -0.00013 1.92281 A56 1.92293 0.00006 0.00017 -0.00015 0.00002 1.92295 A57 1.91375 -0.00002 0.00027 0.00046 0.00073 1.91448 A58 1.87469 0.00003 -0.00008 0.00005 -0.00003 1.87465 A59 1.95231 -0.00002 -0.00080 0.00017 -0.00063 1.95168 A60 1.87472 -0.00001 0.00030 -0.00020 0.00010 1.87482 A61 1.92939 -0.00006 -0.00005 0.00065 0.00060 1.92999 A62 1.89734 0.00004 0.00031 -0.00008 0.00024 1.89758 A63 1.93310 0.00003 0.00034 -0.00061 -0.00027 1.93283 A64 2.15060 0.00005 -0.00059 0.00006 -0.00054 2.15006 A65 2.02934 -0.00011 -0.00068 -0.00021 -0.00089 2.02845 A66 2.02508 0.00007 0.00057 -0.00000 0.00057 2.02565 A67 2.03846 0.00004 -0.00016 0.00007 -0.00009 2.03837 A68 1.97416 -0.00001 -0.00050 -0.00014 -0.00064 1.97352 A69 2.02883 -0.00006 -0.00097 -0.00034 -0.00131 2.02752 A70 1.98003 0.00002 -0.00041 -0.00025 -0.00066 1.97937 A71 1.96236 -0.00002 -0.00056 -0.00004 -0.00061 1.96175 A72 1.97288 0.00001 -0.00016 0.00009 -0.00007 1.97280 A73 1.89581 -0.00009 -0.00051 -0.00008 -0.00060 1.89521 A74 1.84339 -0.00042 -0.00203 0.00112 -0.00116 1.84224 A75 1.87731 0.00056 0.02749 -0.00216 0.02513 1.90244 A76 2.10148 -0.00020 -0.01317 -0.00144 -0.01489 2.08659 A77 1.85439 0.00014 0.00053 0.00021 0.00074 1.85513 A78 1.90724 -0.00015 -0.00090 -0.00029 -0.00119 1.90604 A79 1.88126 -0.00000 -0.00005 0.00007 0.00002 1.88128 A80 1.91136 -0.00010 -0.00024 -0.00008 -0.00033 1.91104 A81 1.88303 -0.00059 -0.00216 -0.00237 -0.00481 1.87822 A82 1.88281 0.00036 0.00019 0.00324 0.00364 1.88645 A83 1.89505 0.00011 -0.00076 0.00116 0.00046 1.89551 A84 1.93339 -0.00050 0.00041 -0.00291 -0.00264 1.93075 A85 1.93764 0.00014 0.00229 -0.00436 -0.00246 1.93518 A86 1.93004 0.00048 0.00001 0.00534 0.00574 1.93578 A87 2.86494 0.00052 0.02979 0.00821 0.03790 2.90284 A88 3.18547 0.00018 0.03961 0.00313 0.04301 3.22848 D1 -0.06491 0.00010 0.00294 -0.00044 0.00250 -0.06241 D2 -2.77480 0.00007 0.00463 -0.00002 0.00461 -2.77018 D3 3.06268 0.00004 0.00209 0.00036 0.00245 3.06513 D4 0.35279 0.00000 0.00378 0.00078 0.00456 0.35735 D5 0.12151 -0.00007 -0.00103 -0.00018 -0.00120 0.12031 D6 -3.00536 -0.00000 -0.00013 -0.00102 -0.00114 -3.00650 D7 2.95841 0.00003 0.00215 0.00005 0.00220 2.96061 D8 0.62234 0.00008 0.00435 0.00095 0.00531 0.62764 D9 -0.19619 -0.00002 0.00136 0.00080 0.00215 -0.19403 D10 -2.53226 0.00002 0.00356 0.00169 0.00526 -2.52700 D11 -1.11767 -0.00004 0.00027 -0.00106 -0.00079 -1.11846 D12 3.04539 0.00003 0.00088 -0.00201 -0.00113 3.04426 D13 0.92065 0.00001 0.00075 -0.00123 -0.00048 0.92017 D14 1.01616 -0.00001 0.00073 -0.00111 -0.00039 1.01577 D15 -1.10396 0.00006 0.00133 -0.00206 -0.00073 -1.10469 D16 3.05448 0.00005 0.00120 -0.00128 -0.00008 3.05440 D17 3.09518 -0.00005 0.00009 -0.00094 -0.00085 3.09432 D18 0.97505 0.00002 0.00069 -0.00189 -0.00119 0.97386 D19 -1.14969 0.00000 0.00057 -0.00111 -0.00054 -1.15023 D20 1.10940 -0.00002 -0.00003 -0.00056 -0.00060 1.10880 D21 -1.03453 -0.00004 -0.00040 -0.00063 -0.00103 -1.03556 D22 -3.09844 0.00002 0.00010 -0.00058 -0.00048 -3.09892 D23 -1.09099 0.00005 0.00053 0.00042 0.00095 -1.09004 D24 1.02758 0.00008 0.00159 0.00031 0.00189 1.02947 D25 3.10008 0.00004 0.00115 0.00020 0.00135 3.10143 D26 -2.98064 0.00002 0.00079 0.00003 0.00082 -2.97982 D27 1.22907 -0.00001 -0.00012 0.00020 0.00009 1.22915 D28 -0.86335 0.00000 0.00023 0.00029 0.00052 -0.86283 D29 1.29750 0.00002 0.00221 0.00135 0.00356 1.30107 D30 -2.93747 0.00004 0.00266 0.00180 0.00445 -2.93301 D31 -0.85054 0.00008 0.00266 0.00101 0.00367 -0.84687 D32 -0.87047 -0.00006 0.00097 0.00078 0.00175 -0.86872 D33 1.17775 -0.00004 0.00142 0.00123 0.00264 1.18039 D34 -3.01851 0.00000 0.00141 0.00044 0.00185 -3.01666 D35 -2.95844 -0.00002 0.00185 0.00126 0.00312 -2.95533 D36 -0.91023 -0.00000 0.00230 0.00171 0.00401 -0.90622 D37 1.17670 0.00004 0.00230 0.00092 0.00322 1.17992 D38 -1.50287 -0.00006 -0.00547 -0.00291 -0.00838 -1.51125 D39 0.66203 0.00002 -0.00450 -0.00236 -0.00686 0.65517 D40 2.73176 0.00001 -0.00474 -0.00240 -0.00714 2.72462 D41 1.07578 -0.00004 -0.00195 0.00050 -0.00145 1.07432 D42 -3.08134 0.00019 -0.00384 0.00123 -0.00260 -3.08394 D43 -0.97519 0.00005 -0.00360 0.00131 -0.00228 -0.97747 D44 -0.99309 0.00001 -0.00111 -0.00009 -0.00120 -0.99429 D45 1.13297 0.00024 -0.00300 0.00064 -0.00235 1.13063 D46 -3.04406 0.00011 -0.00276 0.00072 -0.00203 -3.04608 D47 -3.07482 -0.00008 -0.00253 0.00049 -0.00206 -3.07689 D48 -0.94876 0.00015 -0.00442 0.00121 -0.00321 -0.95197 D49 1.15740 0.00001 -0.00418 0.00129 -0.00289 1.15450 D50 -1.08762 0.00009 0.00260 0.00032 0.00292 -1.08470 D51 2.96664 0.00002 0.00398 -0.00030 0.00368 2.97031 D52 0.94526 -0.00001 0.00282 -0.00036 0.00246 0.94772 D53 0.93202 0.00010 0.00219 0.00012 0.00231 0.93433 D54 -1.29691 0.00003 0.00357 -0.00050 0.00307 -1.29384 D55 2.96489 0.00000 0.00241 -0.00056 0.00185 2.96675 D56 3.12103 0.00009 0.00247 0.00044 0.00291 3.12394 D57 0.89210 0.00002 0.00385 -0.00018 0.00367 0.89577 D58 -1.12928 -0.00001 0.00269 -0.00024 0.00245 -1.12682 D59 1.05898 0.00004 -0.00059 0.00117 0.00058 1.05956 D60 -3.08980 0.00000 -0.00166 0.00181 0.00016 -3.08964 D61 -0.96446 0.00003 -0.00106 0.00142 0.00036 -0.96410 D62 -0.95044 -0.00006 -0.00179 0.00050 -0.00129 -0.95174 D63 1.18397 -0.00010 -0.00286 0.00114 -0.00172 1.18225 D64 -2.97388 -0.00008 -0.00226 0.00074 -0.00152 -2.97540 D65 3.11563 0.00005 -0.00047 0.00030 -0.00017 3.11546 D66 -1.03315 0.00000 -0.00154 0.00094 -0.00060 -1.03374 D67 1.09219 0.00003 -0.00095 0.00055 -0.00040 1.09179 D68 -2.58347 -0.00012 -0.00375 0.00004 -0.00370 -2.58717 D69 -0.53388 -0.00002 -0.00236 0.00054 -0.00181 -0.53569 D70 1.65946 -0.00014 -0.00364 0.00112 -0.00251 1.65694 D71 -1.11623 0.00005 0.00187 -0.00017 0.00170 -1.11453 D72 0.97455 -0.00002 0.00159 -0.00054 0.00105 0.97560 D73 3.01973 0.00005 0.00300 0.00052 0.00353 3.02326 D74 3.02397 0.00016 0.00326 0.00037 0.00363 3.02759 D75 -1.16843 0.00009 0.00298 -0.00001 0.00297 -1.16546 D76 0.87675 0.00016 0.00439 0.00106 0.00545 0.88219 D77 0.93140 0.00006 0.00296 -0.00036 0.00261 0.93401 D78 3.02219 -0.00001 0.00269 -0.00074 0.00195 3.02415 D79 -1.21582 0.00006 0.00410 0.00033 0.00443 -1.21139 D80 0.73885 0.00017 0.02195 0.00278 0.02467 0.76352 D81 3.00375 0.00000 0.02112 0.00040 0.02158 3.02534 D82 2.85781 0.00016 0.02129 0.00282 0.02404 2.88186 D83 -1.16047 -0.00001 0.02047 0.00043 0.02095 -1.13952 D84 -1.34880 0.00024 0.02189 0.00285 0.02468 -1.32411 D85 0.91611 0.00007 0.02106 0.00046 0.02159 0.93770 D86 -3.08751 -0.00006 -0.00173 0.00030 -0.00142 -3.08893 D87 1.07956 0.00007 -0.00046 0.00085 0.00039 1.07996 D88 -0.96903 -0.00003 -0.00110 0.00072 -0.00038 -0.96941 D89 1.07104 -0.00005 -0.00074 0.00019 -0.00054 1.07050 D90 -1.04507 0.00009 0.00053 0.00074 0.00127 -1.04380 D91 -3.09367 -0.00002 -0.00011 0.00061 0.00050 -3.09317 D92 -0.95010 -0.00013 -0.00359 -0.00061 -0.00419 -0.95429 D93 -3.06621 0.00001 -0.00231 -0.00006 -0.00238 -3.06859 D94 1.16837 -0.00009 -0.00296 -0.00019 -0.00315 1.16523 D95 -1.04226 0.00001 -0.00019 0.00109 0.00090 -1.04136 D96 1.07132 -0.00007 -0.00075 -0.00003 -0.00078 1.07054 D97 -3.13208 0.00000 0.00050 0.00051 0.00102 -3.13106 D98 3.08438 -0.00012 -0.00145 -0.00194 -0.00339 3.08099 D99 -1.08202 -0.00011 -0.00135 -0.00179 -0.00315 -1.08517 D100 0.94211 -0.00008 -0.00197 -0.00151 -0.00348 0.93863 D101 -1.08426 -0.00004 -0.00032 -0.00113 -0.00144 -1.08570 D102 1.03253 -0.00003 -0.00022 -0.00098 -0.00120 1.03133 D103 3.05666 -0.00000 -0.00083 -0.00070 -0.00154 3.05512 D104 0.99816 -0.00011 -0.00119 -0.00111 -0.00230 0.99586 D105 3.11495 -0.00010 -0.00109 -0.00096 -0.00206 3.11289 D106 -1.14411 -0.00007 -0.00171 -0.00069 -0.00239 -1.14650 D107 0.65961 0.00014 0.00030 0.00154 0.00184 0.66145 D108 -1.49000 0.00004 -0.00104 0.00053 -0.00052 -1.49052 D109 2.78076 -0.00001 -0.00152 0.00011 -0.00141 2.77936 D110 1.13751 -0.00011 -0.00179 -0.00038 -0.00217 1.13535 D111 -2.93787 -0.00012 -0.00372 0.00003 -0.00370 -2.94157 D112 -0.89786 -0.00005 -0.00238 0.00004 -0.00234 -0.90021 D113 -0.94640 -0.00013 -0.00166 -0.00059 -0.00225 -0.94865 D114 1.26140 -0.00013 -0.00360 -0.00018 -0.00379 1.25762 D115 -2.98178 -0.00007 -0.00226 -0.00017 -0.00243 -2.98421 D116 -3.00593 -0.00008 -0.00132 -0.00096 -0.00228 -3.00821 D117 -0.79812 -0.00008 -0.00325 -0.00056 -0.00382 -0.80194 D118 1.24188 -0.00002 -0.00191 -0.00055 -0.00246 1.23942 D119 -1.05547 -0.00001 -0.00072 0.00058 -0.00014 -1.05562 D120 1.04590 0.00002 0.00006 0.00060 0.00065 1.04656 D121 -3.12923 -0.00007 -0.00018 0.00073 0.00055 -3.12868 D122 -0.78373 -0.00004 -0.00253 -0.00037 -0.00290 -0.78663 D123 -2.86036 0.00000 -0.00272 -0.00039 -0.00311 -2.86347 D124 1.32425 -0.00001 -0.00284 -0.00095 -0.00380 1.32045 D125 -2.96675 -0.00006 -0.00103 -0.00035 -0.00136 -2.96811 D126 1.23981 -0.00002 -0.00122 -0.00036 -0.00157 1.23824 D127 -0.85877 -0.00003 -0.00134 -0.00093 -0.00226 -0.86102 D128 1.25868 -0.00005 -0.00170 -0.00021 -0.00191 1.25677 D129 -0.81795 -0.00001 -0.00189 -0.00023 -0.00212 -0.82007 D130 -2.91652 -0.00002 -0.00201 -0.00079 -0.00281 -2.91933 D131 0.40951 -0.00004 -0.00080 0.00055 -0.00025 0.40925 D132 3.12036 -0.00005 -0.00277 0.00009 -0.00269 3.11766 D133 2.46109 0.00005 -0.00020 0.00081 0.00061 2.46170 D134 -1.11124 0.00004 -0.00217 0.00034 -0.00183 -1.11307 D135 -1.70830 0.00001 0.00018 0.00127 0.00145 -1.70686 D136 1.00254 -0.00001 -0.00179 0.00080 -0.00099 1.00155 D137 -2.62812 0.00002 0.00039 0.00030 0.00069 -2.62744 D138 1.60530 0.00001 0.00008 0.00043 0.00052 1.60581 D139 -0.51397 0.00001 -0.00024 0.00034 0.00010 -0.51386 D140 -0.92826 -0.00001 -0.00171 -0.00017 -0.00189 -0.93015 D141 -3.01652 0.00001 -0.00105 -0.00079 -0.00184 -3.01836 D142 1.16254 -0.00002 -0.00163 -0.00072 -0.00236 1.16018 D143 -0.47896 0.00029 0.08533 -0.00339 0.08202 -0.39694 D144 1.52592 -0.00027 0.09251 -0.00457 0.08815 1.61407 D145 -2.60363 0.00072 0.11471 0.00552 0.11990 -2.48372 D146 1.60179 0.00008 0.08991 -0.00504 0.08500 1.68679 D147 -2.67651 -0.00048 0.09710 -0.00622 0.09113 -2.58538 D148 -0.52287 0.00050 0.11929 0.00387 0.12288 -0.39999 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.381709 0.001800 NO RMS Displacement 0.041411 0.001200 NO Predicted change in Energy=-6.390564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985668 0.118616 0.765979 2 6 0 -0.761618 -1.341745 -1.247021 3 6 0 -3.340529 0.844030 -0.418872 4 6 0 0.757125 -0.477528 0.503650 5 6 0 -0.371222 -0.740643 1.518837 6 6 0 -1.715931 -0.687609 0.802384 7 6 0 -1.965611 0.730647 0.244157 8 6 0 -0.832161 0.971975 -0.764512 9 6 0 0.513494 0.935160 -0.046779 10 6 0 1.678616 1.428468 -0.882681 11 6 0 0.613494 -1.535202 -0.605358 12 7 0 2.898665 1.115973 -0.167959 13 7 0 2.020036 -0.618484 1.181818 14 7 0 4.255886 -0.078055 1.259586 15 8 0 -1.756477 -1.604753 -0.288534 16 8 0 -0.909154 -0.043327 -1.766693 17 8 0 -0.903216 -2.225400 -2.278996 18 8 0 -0.213390 -1.991136 2.154782 19 8 0 -1.877790 1.703122 1.258957 20 8 0 1.547016 2.823728 -1.032607 21 8 0 1.650363 -1.409691 -1.544684 22 8 0 -4.357871 0.891827 0.568039 23 1 0 -3.505871 0.032936 -1.125397 24 1 0 -3.385767 1.792102 -0.955568 25 1 0 -0.348068 0.058482 2.263017 26 1 0 -2.513681 -0.989282 1.480463 27 1 0 -0.972102 1.920656 -1.279724 28 1 0 0.449468 1.616547 0.803465 29 1 0 1.684996 0.952544 -1.863611 30 1 0 0.624134 -2.526713 -0.147669 31 1 0 3.756375 1.372312 -0.625236 32 1 0 4.278628 -0.691816 2.056192 33 1 0 4.820107 0.747334 1.374537 34 1 0 0.722845 -2.052279 2.375941 35 1 0 -2.747383 1.743640 1.670173 36 1 0 1.938081 3.089129 -1.864073 37 1 0 1.462420 -2.007520 -2.269952 38 1 0 -4.613271 0.000847 0.806911 39 1 0 -1.701001 -2.002401 -2.765881 40 1 0 -1.628493 -2.168500 3.651645 41 6 0 -2.474526 -2.036185 4.320822 42 17 0 -2.745162 -0.295942 4.504789 43 17 0 -3.884842 -2.812110 3.583776 44 17 0 -2.085830 -2.780249 5.874264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.497442 0.000000 3 C 6.476949 3.480549 0.000000 4 C 2.321769 2.473520 4.403218 0.000000 5 C 3.545960 2.857219 3.883644 1.540455 0.000000 6 C 4.770363 2.353438 2.544937 2.499876 1.524585 7 C 5.016178 2.822768 1.530642 2.990035 2.516263 8 C 4.200767 2.364549 2.535300 2.497023 2.891229 9 C 2.727446 2.872419 3.873016 1.535583 2.458087 10 C 2.478342 3.709660 5.074299 2.530590 3.830688 11 C 3.200451 1.529736 4.618422 1.539221 2.472487 12 N 1.369134 4.538990 6.250156 2.752544 4.121221 13 N 1.284011 3.762973 5.782457 1.440391 2.417978 14 N 1.376873 5.749378 7.834091 3.601715 4.681491 15 O 5.154604 1.406277 2.919374 2.866424 2.435612 16 O 4.648687 1.406312 2.918151 2.849469 3.401518 17 O 5.467148 1.365968 4.338428 3.681699 4.112306 18 O 4.076003 3.506355 4.943770 2.441136 1.411761 19 O 5.138765 4.098411 2.385949 3.502641 2.882580 20 O 3.552783 4.767277 5.308857 3.725897 4.784793 21 O 3.075374 2.431229 5.590681 2.421255 3.730897 22 O 7.386786 4.606118 1.418190 5.295514 4.411615 23 H 6.762006 3.071719 1.088296 4.592112 4.173298 24 H 6.808778 4.097816 1.090380 4.944096 4.650264 25 H 3.654933 3.801582 4.094439 2.145723 1.092218 26 H 5.655154 3.260846 2.766258 3.451698 2.157179 27 H 4.805850 3.269348 2.740371 3.452815 3.908390 28 H 2.945763 3.797725 4.056472 2.137684 2.596466 29 H 3.049906 3.410259 5.230195 2.917187 4.305330 30 H 3.661880 2.129092 5.210951 2.154313 2.637806 31 H 2.025147 5.307070 7.119530 3.700243 5.108687 32 H 1.998298 6.061164 8.156979 3.854515 4.681051 33 H 2.032435 6.510950 8.355934 4.332038 5.402295 34 H 3.524930 3.979239 5.719318 2.446731 1.911021 35 H 6.027118 4.687524 2.350581 4.309981 3.441033 36 H 4.103481 5.225110 5.915471 4.440925 5.607505 37 H 4.007196 2.536925 5.884399 3.245179 4.395696 38 H 7.599962 4.566883 1.957901 5.400181 4.364816 39 H 6.240002 1.904165 4.037162 4.365485 4.660382 40 H 5.903258 5.043007 5.345607 4.296560 2.858037 41 C 6.862492 5.866615 5.613404 5.238681 3.735430 42 Cl 6.855142 6.173448 5.088854 5.320535 3.840476 43 Cl 7.983298 5.937432 5.448379 6.040306 4.571703 44 Cl 7.760032 7.384818 7.369751 6.498339 5.105842 6 7 8 9 10 6 C 0.000000 7 C 1.544477 0.000000 8 C 2.447536 1.536346 0.000000 9 C 2.885272 2.504482 1.525544 0.000000 10 C 4.340528 3.877771 2.554673 1.516442 0.000000 11 C 2.850680 3.536599 2.898480 2.534698 3.161445 12 N 5.048661 4.896886 3.780963 2.395082 1.448102 13 N 3.755822 4.311003 3.801682 2.488559 2.927241 14 N 6.020232 6.355479 5.575640 4.091294 3.674403 15 O 1.425798 2.404494 2.778568 3.415022 4.620964 16 O 2.768780 2.399719 1.428682 2.437102 3.105514 17 O 3.538392 4.029045 3.538633 4.120558 4.686823 18 O 2.405367 3.758839 4.205375 3.733422 4.949703 19 O 2.439313 1.408274 2.392141 2.830716 4.160537 20 O 5.132592 4.283650 3.026772 2.367850 1.409449 21 O 4.166781 4.566866 3.527595 3.005747 2.914480 22 O 3.086970 2.419461 3.769980 4.910202 6.231513 23 H 2.727528 2.175978 2.856703 4.258253 5.374507 24 H 3.468099 2.140764 2.688868 4.094445 5.077944 25 H 2.135684 2.672834 3.199178 2.616488 3.984937 26 H 1.089588 2.187919 3.422564 3.898683 5.385659 27 H 3.419284 2.173797 1.088587 2.167568 2.725105 28 H 3.161975 2.632536 2.125228 1.091468 2.095058 29 H 4.622114 4.221238 2.746721 2.161850 1.090307 30 H 3.124230 4.179797 3.839545 3.465109 4.158802 31 H 6.018929 5.823117 4.608073 3.322949 2.094400 32 H 6.124279 6.655628 6.069986 4.609313 4.460116 33 H 6.716116 6.879244 6.047654 4.538979 3.927841 34 H 3.207185 4.417803 4.628888 3.852038 4.862892 35 H 2.779914 1.915944 3.192371 3.772915 5.119167 36 H 5.892839 5.024528 3.655902 3.157782 1.946341 37 H 4.613386 5.056649 4.050783 3.808191 3.711776 38 H 2.978014 2.803463 4.208236 5.280667 6.669383 39 H 3.802818 4.074298 3.688804 4.574579 5.170989 40 H 3.212315 4.486611 5.477149 5.281965 6.665978 41 C 3.843635 4.953136 6.132455 6.069028 7.505256 42 Cl 3.862709 4.451356 5.747409 5.731599 7.181103 43 Cl 4.117501 5.233319 6.522711 6.824098 8.299627 44 Cl 5.499085 6.636185 7.728144 7.457848 8.805718 11 12 13 14 15 11 C 0.000000 12 N 3.527329 0.000000 13 N 2.452086 2.366903 0.000000 14 N 4.343767 2.303396 2.301551 0.000000 15 O 2.392066 5.393259 4.170937 6.393434 0.000000 16 O 2.427518 4.289454 4.195792 5.986419 2.311051 17 O 2.361747 5.484118 4.806747 6.614302 2.252820 18 O 2.917188 4.973342 2.796251 4.943246 2.915511 19 O 4.490980 5.019498 4.537494 6.387062 3.653967 20 O 4.478200 2.343289 4.120225 4.583936 5.574778 21 O 1.404700 3.135699 2.862949 4.052892 3.636278 22 O 5.655246 7.297209 6.582968 8.695730 3.705925 23 H 4.438318 6.565648 6.023556 8.120673 2.538255 24 H 5.214181 6.369581 6.293016 8.173081 3.825982 25 H 3.419357 4.191564 2.689831 4.714012 3.355649 26 H 3.798407 6.036794 4.558647 6.834190 2.020275 27 H 3.861585 4.106869 4.632419 6.146120 3.745158 28 H 3.456184 2.681941 2.757753 4.191485 4.054063 29 H 2.986670 2.091636 3.443112 4.174443 4.567754 30 H 1.092102 4.294539 2.712456 4.600643 2.556788 31 H 4.281557 1.005225 3.200561 2.430151 6.274378 32 H 4.607423 3.181075 2.423044 1.005883 6.538630 33 H 5.179338 2.491410 3.121377 1.006392 7.179803 34 H 3.027783 4.609061 2.272532 4.198355 3.666981 35 H 5.217695 5.970809 5.342884 7.247960 4.003768 36 H 4.972256 2.773602 4.799017 5.016026 6.177751 37 H 1.927338 4.029564 3.762323 4.897339 3.801255 38 H 5.627879 7.656570 6.672697 8.881052 3.455318 39 H 3.200473 6.134361 5.598721 7.442580 2.509672 40 H 4.852798 6.772909 4.670584 6.687138 3.982361 41 C 5.835590 7.678310 5.662536 7.648783 4.684858 42 Cl 6.239386 7.461961 5.818357 7.719682 5.066205 43 Cl 6.278086 8.690300 6.741586 8.896536 4.580658 44 Cl 7.128955 8.748383 6.599274 8.295448 6.282543 16 17 18 19 20 16 O 0.000000 17 O 2.241413 0.000000 18 O 4.433510 4.493232 0.000000 19 O 3.625313 5.375890 4.149731 0.000000 20 O 3.845993 5.748984 6.036670 4.270400 0.000000 21 O 2.909874 2.779453 4.183025 5.477031 4.265530 22 O 4.268388 5.455031 5.292065 2.699328 6.415762 23 H 2.675820 3.633825 5.069208 3.335462 5.773109 24 H 3.187528 4.904574 5.835335 2.680677 5.040092 25 H 4.069857 5.114117 2.056888 2.460289 4.700964 26 H 3.743441 4.272601 2.598029 2.775330 6.110959 27 H 2.024434 4.265334 5.260569 2.704162 2.687482 28 H 3.347648 5.108021 3.909068 2.372993 2.456228 29 H 2.780426 4.119552 5.330723 4.796586 2.052057 30 H 3.337576 2.639345 2.507902 5.111724 5.501095 31 H 5.007407 6.114756 5.899179 5.950078 2.674664 32 H 6.476732 6.928004 4.677197 6.653780 5.418619 33 H 6.581557 7.412278 5.783086 6.766735 4.562771 34 H 4.884744 4.933811 0.963943 4.702552 6.006072 35 H 4.287701 5.894927 4.539220 0.962774 5.187819 36 H 4.234207 6.040641 6.825621 5.122031 0.956403 37 H 3.120206 2.375665 4.731477 6.113841 4.987899 38 H 4.510640 5.314463 5.014350 3.253451 7.021511 39 H 2.337385 0.960858 5.140627 5.473708 6.070040 40 H 5.864485 5.975096 2.067504 4.558131 7.546417 41 C 6.593914 6.786930 3.131533 4.869654 8.273497 42 Cl 6.539589 7.289398 3.847867 3.909478 7.669281 43 Cl 6.719255 6.603516 4.024373 5.460802 9.087284 44 Cl 8.201191 8.257245 4.238311 6.437776 9.607653 21 22 23 24 25 21 O 0.000000 22 O 6.771961 0.000000 23 H 5.370635 2.081183 0.000000 24 H 5.996761 2.019123 1.771421 0.000000 25 H 4.543990 4.432374 4.631815 4.753139 0.000000 26 H 5.164060 2.787854 2.969827 3.798799 2.529838 27 H 4.247203 3.992011 3.163430 2.438725 4.050693 28 H 4.014233 4.867356 4.676861 4.223036 2.279018 29 H 2.383919 6.514050 5.323132 5.219390 4.686337 30 H 2.062167 6.084327 4.956278 5.948459 3.666036 31 H 3.608353 8.215581 7.401642 7.162090 5.187929 32 H 4.515465 8.905708 8.440745 8.601365 4.691699 33 H 4.818909 9.214478 8.722496 8.594026 5.289040 34 H 4.079768 6.144099 5.872779 6.539030 2.369583 35 H 6.294360 2.129309 3.364078 2.702664 2.991309 36 H 4.519311 7.098050 6.286698 5.554369 5.607510 37 H 0.958507 7.094800 5.491573 6.298384 5.300381 38 H 6.837596 0.957149 2.227371 2.796729 4.507274 39 H 3.615836 5.152722 3.176687 4.529230 5.600668 40 H 6.191003 5.130666 5.584890 6.324617 2.920141 41 C 7.198011 5.118948 5.916606 6.582281 3.625468 42 Cl 7.560238 4.416971 5.690855 5.880969 3.301093 43 Cl 7.675048 4.799748 5.514908 6.484866 4.742728 44 Cl 8.418928 6.841224 7.676313 8.321228 4.911143 26 27 28 29 30 26 H 0.000000 27 H 4.296840 0.000000 28 H 4.003613 2.540279 0.000000 29 H 5.708100 2.887617 3.013424 0.000000 30 H 3.854917 4.858869 4.254617 4.021829 0.000000 31 H 7.023154 4.804948 3.610606 2.449569 5.024082 32 H 6.823152 6.747111 4.643311 4.979528 4.645339 33 H 7.537340 6.478539 4.492676 4.511833 5.535583 34 H 3.522350 5.658706 4.000963 5.284742 2.569716 35 H 2.749449 3.447441 3.314693 5.723587 5.736514 36 H 6.901995 3.189978 3.391198 2.151522 6.017489 37 H 5.559838 4.726311 4.858583 2.996103 2.340164 38 H 2.417086 4.614957 5.314303 6.906923 5.893233 39 H 4.440529 4.257973 5.519197 4.583751 3.540648 40 H 2.624527 6.439755 5.172681 7.151096 4.431414 41 C 3.027405 7.019970 5.853546 8.030027 5.459829 42 Cl 3.111407 6.443418 5.250055 7.857578 6.162294 43 Cl 3.102694 7.384900 6.791861 8.652730 5.859693 44 Cl 4.764044 8.632407 7.174438 9.382302 6.608470 31 32 33 34 35 31 H 0.000000 32 H 3.423949 0.000000 33 H 2.349727 1.681964 0.000000 34 H 5.471489 3.820561 5.062430 0.000000 35 H 6.906928 7.446159 7.638516 5.191300 0.000000 36 H 2.790765 5.928083 4.927339 6.774112 6.021197 37 H 4.403475 5.327065 5.669707 4.704604 6.878824 38 H 8.601333 9.005906 9.479876 5.928855 2.695196 39 H 6.764171 7.792688 8.199326 5.684704 5.899688 40 H 7.734718 6.294453 7.434497 2.677633 4.525813 41 C 8.654795 7.248515 8.345073 3.742460 4.624659 42 Cl 8.448089 7.448890 8.253495 4.432132 3.492126 43 Cl 9.675400 8.571546 9.660564 4.823587 5.070557 44 Cl 9.675672 7.710094 8.965676 4.544982 6.211088 36 37 38 39 40 36 H 0.000000 37 H 5.134863 0.000000 38 H 7.719576 7.100327 0.000000 39 H 6.322963 3.202062 5.025850 0.000000 40 H 8.413456 6.681689 4.659128 6.420085 0.000000 41 C 9.164762 7.677152 4.590348 7.128874 1.086774 42 Cl 8.599643 8.156614 4.153578 7.540883 2.341213 43 Cl 9.920187 7.969109 4.019243 6.763352 2.347328 44 Cl 10.513007 8.917143 6.308765 8.683620 2.350198 41 42 43 44 41 C 0.000000 42 Cl 1.770744 0.000000 43 Cl 1.770392 2.911741 0.000000 44 Cl 1.765757 2.912381 2.912695 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.827248 -2.540111 -0.301743 2 6 0 -1.419799 1.249956 1.668399 3 6 0 0.068404 3.234290 -0.773300 4 6 0 -1.418940 -0.780376 0.255582 5 6 0 0.092454 -0.559816 0.055477 6 6 0 0.412846 0.920577 0.229097 7 6 0 -0.288938 1.749046 -0.869333 8 6 0 -1.791800 1.515991 -0.651501 9 6 0 -2.117188 0.037585 -0.840504 10 6 0 -3.600333 -0.268169 -0.920450 11 6 0 -1.766154 -0.239988 1.654376 12 7 0 -3.758809 -1.706298 -0.859846 13 7 0 -1.686273 -2.193407 0.174343 14 7 0 -3.211318 -3.861661 -0.259598 15 8 0 -0.032268 1.400283 1.495847 16 8 0 -2.119231 1.950505 0.669529 17 8 0 -1.770816 1.780560 2.877165 18 8 0 0.851883 -1.326830 0.965436 19 8 0 0.054627 1.289464 -2.155406 20 8 0 -4.080246 0.222168 -2.151628 21 8 0 -3.121518 -0.463806 1.947765 22 8 0 1.388418 3.451981 -1.243873 23 1 0 -0.061539 3.606508 0.241075 24 1 0 -0.592605 3.790198 -1.438854 25 1 0 0.342148 -0.846323 -0.968490 26 1 0 1.491235 1.075151 0.209481 27 1 0 -2.378399 2.132954 -1.329940 28 1 0 -1.699325 -0.269115 -1.801039 29 1 0 -4.141579 0.204701 -0.100562 30 1 0 -1.125033 -0.731608 2.389194 31 1 0 -4.704006 -2.047757 -0.881907 32 1 0 -2.461976 -4.482011 -0.003762 33 1 0 -3.754294 -4.191163 -1.040259 34 1 0 0.440585 -2.198571 0.974873 35 1 0 0.877598 1.731092 -2.389107 36 1 0 -4.999908 0.466670 -2.055988 37 1 0 -3.320308 -0.017173 2.772227 38 1 0 2.009014 3.318130 -0.527578 39 1 0 -1.687092 2.736498 2.827965 40 1 0 2.855456 -1.149714 0.487004 41 6 0 3.815840 -0.859218 0.069448 42 17 0 3.546168 -0.384170 -1.614933 43 17 0 4.434124 0.506483 1.011187 44 17 0 4.912835 -2.239496 0.166065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2481493 0.1152312 0.1012542 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3373.8437353956 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3373.7988411487 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68971 LenP2D= 141315. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.71D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999945 -0.009576 -0.002945 -0.002976 Ang= -1.20 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26605452. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 2968 2748. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2976. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1481 626. Error on total polarization charges = 0.01176 SCF Done: E(RwB97XD) = -2614.95271007 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68971 LenP2D= 141315. 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 -0.000102979 0.000032281 0.000084651 2 6 0.000053846 0.000064532 -0.000033864 3 6 -0.000008919 0.000062779 0.000015496 4 6 -0.000023848 -0.000020684 -0.000040834 5 6 -0.000058958 -0.000123708 0.000093695 6 6 0.000017674 -0.000041273 -0.000034248 7 6 -0.000052543 -0.000033295 0.000020558 8 6 0.000059095 -0.000014296 0.000037447 9 6 0.000039992 0.000024689 -0.000018792 10 6 -0.000003226 -0.000081963 0.000053975 11 6 0.000041934 -0.000017967 -0.000008043 12 7 0.000002051 -0.000026265 -0.000034942 13 7 0.000024946 0.000022226 -0.000027926 14 7 0.000070576 -0.000020220 -0.000058546 15 8 -0.000066522 0.000039790 0.000085799 16 8 -0.000021258 -0.000018028 -0.000010623 17 8 -0.000020339 0.000013955 0.000013634 18 8 0.000272345 0.000042107 -0.000322264 19 8 -0.000020606 0.000036598 -0.000007599 20 8 0.000006541 -0.000023786 0.000000428 21 8 0.000008257 0.000100782 0.000004674 22 8 0.000029792 -0.000030460 0.000027616 23 1 0.000000500 -0.000016395 0.000006964 24 1 -0.000002977 -0.000010786 -0.000010900 25 1 -0.000019851 0.000010655 -0.000011693 26 1 -0.000150141 -0.000096893 0.000123694 27 1 -0.000009393 -0.000010091 -0.000012785 28 1 0.000012522 -0.000012076 -0.000005991 29 1 0.000005906 0.000018963 -0.000050327 30 1 -0.000009600 -0.000002768 0.000016164 31 1 -0.000001573 -0.000024138 0.000014326 32 1 -0.000009876 -0.000009593 0.000003749 33 1 -0.000002661 0.000024546 0.000022544 34 1 -0.000033159 0.000023983 0.000076033 35 1 -0.000019266 0.000002623 -0.000027939 36 1 -0.000010659 0.000001622 -0.000023489 37 1 0.000000033 0.000001467 0.000014589 38 1 -0.000022624 -0.000028896 0.000005764 39 1 0.000002829 0.000005042 -0.000004655 40 1 -0.000215559 -0.000108404 0.000328469 41 6 -0.000035913 -0.000165982 -0.000049829 42 17 -0.000025263 0.000126879 -0.000029587 43 17 0.000245175 0.000303857 -0.000249942 44 17 0.000053701 -0.000021408 0.000024551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328469 RMS 0.000078361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947555 RMS 0.000118063 Search for a local minimum. Step number 19 out of a maximum of 264 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 12 13 14 15 16 17 18 19 DE= 1.00D-05 DEPred=-6.39D-05 R=-1.57D-01 Trust test=-1.57D-01 RLast= 2.61D-01 DXMaxT set to 4.38D-01 ITU= -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00185 0.00380 0.00537 0.00905 0.01003 Eigenvalues --- 0.01256 0.01269 0.01416 0.01445 0.01532 Eigenvalues --- 0.01559 0.01597 0.01623 0.01647 0.01807 Eigenvalues --- 0.01963 0.02130 0.02161 0.02401 0.02520 Eigenvalues --- 0.02929 0.03104 0.03216 0.03725 0.04152 Eigenvalues --- 0.04390 0.04458 0.04535 0.04851 0.04897 Eigenvalues --- 0.04953 0.05079 0.05231 0.05365 0.05482 Eigenvalues --- 0.05603 0.05794 0.05905 0.05945 0.06157 Eigenvalues --- 0.06259 0.06271 0.06565 0.06844 0.07072 Eigenvalues --- 0.07538 0.07732 0.08123 0.08166 0.08772 Eigenvalues --- 0.08994 0.09556 0.10077 0.10432 0.11091 Eigenvalues --- 0.11379 0.11464 0.11746 0.11835 0.12726 Eigenvalues --- 0.13494 0.13930 0.14201 0.15304 0.15338 Eigenvalues --- 0.15978 0.15997 0.16000 0.16003 0.16009 Eigenvalues --- 0.16022 0.16030 0.17215 0.18378 0.18748 Eigenvalues --- 0.21794 0.22314 0.22662 0.24030 0.25001 Eigenvalues --- 0.25130 0.25632 0.26333 0.26678 0.27058 Eigenvalues --- 0.27398 0.27782 0.29411 0.29716 0.29809 Eigenvalues --- 0.30308 0.31833 0.33674 0.34531 0.34604 Eigenvalues --- 0.34641 0.34760 0.34896 0.34967 0.35063 Eigenvalues --- 0.35934 0.36268 0.36504 0.38977 0.39043 Eigenvalues --- 0.40359 0.41197 0.42771 0.44147 0.44257 Eigenvalues --- 0.44696 0.45511 0.46564 0.46650 0.46764 Eigenvalues --- 0.47845 0.48353 0.49504 0.51676 0.54925 Eigenvalues --- 0.55310 0.55809 0.56013 0.56200 0.56328 Eigenvalues --- 0.68788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.09475638D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 13 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27459 0.49661 0.00000 0.00000 0.05643 En-DIIS coefs: 0.00000 0.17236 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02924554 RMS(Int)= 0.00080188 Iteration 2 RMS(Cart)= 0.00099577 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00004046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58729 -0.00003 -0.00005 -0.00005 -0.00010 2.58719 R2 2.42643 -0.00006 0.00019 -0.00049 -0.00030 2.42613 R3 2.60191 0.00004 -0.00034 0.00080 0.00045 2.60237 R4 2.89078 0.00001 -0.00006 0.00018 0.00012 2.89090 R5 2.65748 0.00009 -0.00041 0.00103 0.00062 2.65810 R6 2.65755 -0.00008 0.00023 -0.00065 -0.00042 2.65712 R7 2.58131 -0.00002 0.00004 -0.00021 -0.00017 2.58113 R8 2.89249 -0.00001 0.00001 -0.00037 -0.00036 2.89214 R9 2.67999 0.00001 0.00017 -0.00042 -0.00025 2.67974 R10 2.05658 0.00001 -0.00008 0.00022 0.00013 2.05671 R11 2.06052 -0.00000 -0.00011 0.00014 0.00004 2.06056 R12 2.91104 -0.00004 0.00003 -0.00009 -0.00005 2.91098 R13 2.90183 -0.00003 -0.00019 0.00067 0.00048 2.90232 R14 2.90871 -0.00008 -0.00011 -0.00008 -0.00019 2.90852 R15 2.72194 -0.00001 -0.00019 0.00020 0.00001 2.72195 R16 2.88105 0.00003 -0.00028 0.00028 -0.00000 2.88105 R17 2.66784 -0.00026 -0.00006 0.00111 0.00105 2.66889 R18 2.06399 -0.00000 0.00011 -0.00037 -0.00026 2.06373 R19 2.91864 -0.00001 0.00036 -0.00106 -0.00071 2.91793 R20 2.69437 -0.00006 -0.00019 0.00012 -0.00007 2.69430 R21 2.05902 0.00021 0.00022 -0.00031 -0.00009 2.05893 R22 2.90327 0.00007 0.00028 -0.00043 -0.00015 2.90312 R23 2.66125 -0.00000 -0.00030 0.00054 0.00024 2.66149 R24 2.88286 0.00007 0.00030 -0.00038 -0.00007 2.88279 R25 2.69982 -0.00005 0.00009 -0.00019 -0.00011 2.69971 R26 2.05713 -0.00000 0.00005 -0.00008 -0.00004 2.05710 R27 2.86566 -0.00002 -0.00038 0.00074 0.00036 2.86602 R28 2.06258 -0.00001 -0.00006 0.00001 -0.00004 2.06253 R29 2.73652 -0.00001 0.00051 -0.00116 -0.00065 2.73587 R30 2.66347 -0.00002 -0.00036 0.00067 0.00031 2.66378 R31 2.06038 0.00004 -0.00024 0.00049 0.00025 2.06063 R32 2.65450 0.00000 -0.00011 0.00020 0.00009 2.65459 R33 2.06377 0.00001 0.00022 -0.00030 -0.00009 2.06369 R34 1.89960 -0.00001 -0.00007 0.00002 -0.00006 1.89954 R35 1.90084 0.00001 -0.00006 0.00012 0.00006 1.90091 R36 1.90181 0.00002 -0.00001 0.00005 0.00004 1.90185 R37 1.81576 0.00000 0.00003 -0.00007 -0.00004 1.81572 R38 1.82159 -0.00002 0.00054 -0.00133 -0.00079 1.82080 R39 3.90702 -0.00001 -0.01380 0.04506 0.03126 3.93828 R40 1.81938 0.00001 0.00005 -0.00004 0.00001 1.81939 R41 1.80734 0.00002 -0.00002 0.00005 0.00002 1.80736 R42 1.81132 -0.00001 0.00004 -0.00009 -0.00005 1.81127 R43 1.80875 0.00003 0.00023 -0.00034 -0.00011 1.80864 R44 2.05371 -0.00034 0.00085 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-0.00106 -0.00061 1.25616 D129 -0.82007 -0.00002 0.00048 -0.00105 -0.00057 -0.82063 D130 -2.91933 0.00000 0.00059 -0.00076 -0.00016 -2.91949 D131 0.40925 0.00001 0.00112 -0.00282 -0.00170 0.40756 D132 3.11766 -0.00000 0.00202 -0.00286 -0.00084 3.11683 D133 2.46170 0.00001 0.00092 -0.00252 -0.00161 2.46010 D134 -1.11307 0.00000 0.00182 -0.00257 -0.00075 -1.11382 D135 -1.70686 -0.00001 0.00047 -0.00211 -0.00164 -1.70849 D136 1.00155 -0.00002 0.00137 -0.00215 -0.00078 1.00078 D137 -2.62744 0.00001 -0.00136 0.00578 0.00442 -2.62302 D138 1.60581 0.00001 -0.00114 0.00540 0.00426 1.61007 D139 -0.51386 0.00001 -0.00082 0.00473 0.00391 -0.50995 D140 -0.93015 -0.00000 0.00131 -0.00238 -0.00107 -0.93122 D141 -3.01836 -0.00002 0.00113 -0.00159 -0.00046 -3.01881 D142 1.16018 0.00001 0.00165 -0.00271 -0.00106 1.15912 D143 -0.39694 0.00006 -0.03661 -0.01983 -0.05662 -0.45356 D144 1.61407 -0.00038 -0.03975 -0.02867 -0.06856 1.54551 D145 -2.48372 -0.00018 -0.05531 -0.00936 -0.06448 -2.54820 D146 1.68679 0.00011 -0.04004 -0.03050 -0.07064 1.61615 D147 -2.58538 -0.00032 -0.04317 -0.03933 -0.08258 -2.66796 D148 -0.39999 -0.00013 -0.05873 -0.02003 -0.07850 -0.47849 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.251571 0.001800 NO RMS Displacement 0.029532 0.001200 NO Predicted change in Energy=-5.593059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992302 0.124920 0.757297 2 6 0 -0.757506 -1.345900 -1.241104 3 6 0 -3.341006 0.827576 -0.400443 4 6 0 0.764987 -0.479509 0.505135 5 6 0 -0.358612 -0.748425 1.524017 6 6 0 -1.706414 -0.698845 0.813153 7 6 0 -1.963639 0.718792 0.257820 8 6 0 -0.834883 0.966398 -0.754461 9 6 0 0.514234 0.933040 -0.043163 10 6 0 1.673612 1.429210 -0.885675 11 6 0 0.621098 -1.535211 -0.605578 12 7 0 2.898204 1.120448 -0.177830 13 7 0 2.031290 -0.615151 1.178048 14 7 0 4.265868 -0.067663 1.244517 15 8 0 -1.747499 -1.614762 -0.278731 16 8 0 -0.912344 -0.047461 -1.757986 17 8 0 -0.899842 -2.228321 -2.273914 18 8 0 -0.195240 -2.000814 2.156052 19 8 0 -1.876931 1.689662 1.274424 20 8 0 1.537533 2.824223 -1.035425 21 8 0 1.653193 -1.402242 -1.549196 22 8 0 -4.355093 0.869706 0.589878 23 1 0 -3.505265 0.017193 -1.108143 24 1 0 -3.391560 1.776517 -0.935166 25 1 0 -0.334785 0.048435 2.270397 26 1 0 -2.500414 -1.003768 1.494092 27 1 0 -0.980329 1.915260 -1.267768 28 1 0 0.452886 1.613859 0.807704 29 1 0 1.675361 0.952996 -1.866628 30 1 0 0.637923 -2.527887 -0.150719 31 1 0 3.752991 1.378041 -0.639786 32 1 0 4.294003 -0.682518 2.040148 33 1 0 4.826304 0.760313 1.359573 34 1 0 0.738793 -2.055160 2.386298 35 1 0 -2.744271 1.723033 1.691019 36 1 0 1.919937 3.089463 -1.870977 37 1 0 1.465095 -1.999455 -2.274899 38 1 0 -4.607430 -0.022724 0.826347 39 1 0 -1.700079 -2.006989 -2.757484 40 1 0 -1.636265 -2.158793 3.653298 41 6 0 -2.500350 -2.006491 4.294245 42 17 0 -2.688291 -0.262091 4.524090 43 17 0 -3.918426 -2.678984 3.472510 44 17 0 -2.212692 -2.816415 5.837390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496440 0.000000 3 C 6.476487 3.479251 0.000000 4 C 2.321606 2.473452 4.403149 0.000000 5 C 3.546719 2.856920 3.883555 1.540426 0.000000 6 C 4.770706 2.353525 2.544537 2.500161 1.524584 7 C 5.016325 2.822142 1.530452 2.990399 2.516365 8 C 4.200100 2.364219 2.534808 2.497361 2.891178 9 C 2.726649 2.871577 3.873196 1.535839 2.458706 10 C 2.477796 3.706467 5.073836 2.530446 3.831272 11 C 3.199386 1.529797 4.617696 1.539121 2.472659 12 N 1.369084 4.536258 6.250046 2.752620 4.122599 13 N 1.283854 3.763466 5.782271 1.440394 2.418489 14 N 1.377114 5.748607 7.834021 3.601732 4.682667 15 O 5.154178 1.406604 2.918749 2.866326 2.435045 16 O 4.647862 1.406089 2.916679 2.849880 3.401399 17 O 5.465781 1.365877 4.336783 3.681454 4.111849 18 O 4.078687 3.505100 4.942803 2.441707 1.412316 19 O 5.140552 4.098248 2.385767 3.503832 2.883029 20 O 3.551964 4.764393 5.309421 3.726231 4.786432 21 O 3.073328 2.430959 5.588716 2.420872 3.730882 22 O 7.386945 4.604784 1.418056 5.295543 4.411669 23 H 6.760906 3.070161 1.088366 4.591779 4.173232 24 H 6.807782 4.096503 1.090401 4.943784 4.649913 25 H 3.655794 3.801776 4.096073 2.145780 1.092078 26 H 5.655682 3.261301 2.765805 3.451917 2.157177 27 H 4.804998 3.268873 2.740093 3.453148 3.908429 28 H 2.944166 3.797741 4.058507 2.138024 2.598465 29 H 3.050414 3.405149 5.227750 2.916524 4.304458 30 H 3.661281 2.129144 5.210890 2.154563 2.638998 31 H 2.025043 5.303397 7.119346 3.699933 5.109714 32 H 1.998021 6.060068 8.156606 3.853756 4.681619 33 H 2.032246 6.509883 8.355066 4.331457 5.402470 34 H 3.533369 3.987481 5.720214 2.454004 1.911905 35 H 6.027775 4.686463 2.352052 4.309571 3.439093 36 H 4.104425 5.218993 5.912371 4.440425 5.607776 37 H 4.004939 2.536891 5.882541 3.244838 4.395765 38 H 7.601480 4.565859 1.957512 5.401360 4.366444 39 H 6.238362 1.903914 4.035225 4.365137 4.659911 40 H 5.918259 5.038669 5.315765 4.300806 2.855761 41 C 6.871837 5.840717 5.547858 5.229862 3.720743 42 Cl 6.826979 6.175762 5.085708 5.303244 3.829407 43 Cl 7.936776 5.829810 5.256343 5.964676 4.493991 44 Cl 7.845429 7.374622 7.311793 6.539162 5.130241 6 7 8 9 10 6 C 0.000000 7 C 1.544103 0.000000 8 C 2.447450 1.536265 0.000000 9 C 2.885758 2.505263 1.525508 0.000000 10 C 4.340416 3.878385 2.554204 1.516631 0.000000 11 C 2.851248 3.536503 2.898291 2.533771 3.158169 12 N 5.049196 4.897820 3.780499 2.395114 1.447759 13 N 3.756406 4.311112 3.801425 2.487913 2.926824 14 N 6.021015 6.356008 5.575200 4.090756 3.673981 15 O 1.425763 2.404178 2.778771 3.414999 4.619323 16 O 2.768683 2.399132 1.428626 2.436621 3.103007 17 O 3.538338 4.028252 3.538246 4.119473 4.682670 18 O 2.404610 3.758560 4.205303 3.734621 4.950734 19 O 2.438609 1.408400 2.392770 2.833051 4.164159 20 O 5.133463 4.285269 3.026354 2.368185 1.409612 21 O 4.166824 4.565694 3.525987 3.003150 2.908229 22 O 3.086374 2.419109 3.769413 4.910712 6.231820 23 H 2.727628 2.175938 2.856050 4.257855 5.372528 24 H 3.467529 2.140317 2.688037 4.094185 5.077306 25 H 2.136201 2.674512 3.200393 2.618380 3.987604 26 H 1.089538 2.187169 3.422212 3.899036 5.385644 27 H 3.419208 2.173903 1.088568 2.167518 2.725003 28 H 3.164049 2.634979 2.125539 1.091445 2.095662 29 H 4.620195 4.220243 2.745619 2.161861 1.090437 30 H 3.125758 4.180425 3.839751 3.464807 4.155891 31 H 6.019102 5.824102 4.607731 3.323181 2.094492 32 H 6.124605 6.655708 6.069121 4.608348 4.459404 33 H 6.715960 6.878874 6.046540 4.537780 3.927853 34 H 3.208334 4.419091 4.633641 3.857725 4.870372 35 H 2.777281 1.916233 3.193529 3.774828 5.122828 36 H 5.891201 5.023347 3.652814 3.157066 1.946262 37 H 4.613688 5.055664 4.049433 3.805826 3.705289 38 H 2.978793 2.804050 4.208257 5.282137 6.670129 39 H 3.802726 4.073254 3.688047 4.573236 5.166519 40 H 3.194181 4.462840 5.462359 5.277110 6.665682 41 C 3.802404 4.899791 6.091081 6.044970 7.487160 42 Cl 3.863404 4.437151 5.727774 5.704761 7.152080 43 Cl 3.985740 5.069547 6.376858 6.712312 8.194017 44 Cl 5.475707 6.609941 7.724022 7.488353 8.850327 11 12 13 14 15 11 C 0.000000 12 N 3.524302 0.000000 13 N 2.452850 2.366907 0.000000 14 N 4.342913 2.303298 2.301630 0.000000 15 O 2.392364 5.392041 4.171411 6.393307 0.000000 16 O 2.427527 4.287328 4.196135 5.985759 2.311301 17 O 2.361568 5.480234 4.807275 6.613044 2.252939 18 O 2.917155 4.975809 2.798926 4.946661 2.913196 19 O 4.491588 5.023441 4.538243 6.389293 3.653527 20 O 4.475410 2.343021 4.119776 4.583116 5.573922 21 O 1.404748 3.129642 2.863622 4.051173 3.636475 22 O 5.654663 7.298121 6.583057 8.696447 3.704944 23 H 4.437275 6.564075 6.023286 8.119897 2.537902 24 H 5.213214 6.369075 6.292301 8.172406 3.825522 25 H 3.419485 4.194668 2.689216 4.715073 3.355597 26 H 3.799327 6.037607 4.559304 6.835287 2.020667 27 H 3.861194 4.106423 4.631938 6.145416 3.745370 28 H 3.455764 2.682222 2.756266 4.190126 4.055370 29 H 2.982095 2.091752 3.443229 4.175128 4.564073 30 H 1.092056 4.291847 2.713973 4.600149 2.557425 31 H 4.277494 1.005196 3.200248 2.429753 6.272369 32 H 4.606211 3.180938 2.422318 1.005917 6.538043 33 H 5.178320 2.492162 3.120409 1.006414 7.179129 34 H 3.039000 4.617606 2.281237 4.206432 3.671236 35 H 5.216917 5.974381 5.341931 7.249000 4.001793 36 H 4.967477 2.775027 4.799283 5.017682 6.173739 37 H 1.927300 4.023095 3.762940 4.895145 3.801767 38 H 5.628102 7.658313 6.674374 8.883260 3.454705 39 H 3.200178 6.130227 5.598994 7.441070 2.510041 40 H 4.860305 6.781767 4.686219 6.708966 3.971044 41 C 5.828705 7.676039 5.672942 7.670828 4.651058 42 Cl 6.235895 7.431581 5.796128 7.691146 5.077587 43 Cl 6.208566 8.615515 6.702468 8.874999 4.462880 44 Cl 7.154277 8.820601 6.675808 8.403681 6.250384 16 17 18 19 20 16 O 0.000000 17 O 2.241091 0.000000 18 O 4.432778 4.491417 0.000000 19 O 3.625401 5.375499 4.150297 0.000000 20 O 3.843248 5.744811 6.038958 4.275652 0.000000 21 O 2.908780 2.779498 4.183761 5.476721 4.259149 22 O 4.266870 5.453241 5.291234 2.698558 6.417538 23 H 2.673896 3.631747 5.067898 3.335453 5.771874 24 H 3.185976 4.903023 5.834408 2.680286 5.040208 25 H 4.070705 5.114065 2.057174 2.462480 4.705214 26 H 3.743328 4.273083 2.597329 2.773364 6.112037 27 H 2.024156 4.264747 5.260660 2.705094 2.686973 28 H 3.347626 5.107699 3.912029 2.377314 2.457350 29 H 2.776496 4.113189 5.329737 4.798715 2.052167 30 H 3.337537 2.638640 2.508617 5.113047 5.498826 31 H 5.004775 6.109424 5.901008 5.954606 2.675112 32 H 6.475736 6.926518 4.680239 6.655374 5.417981 33 H 6.580558 7.410998 5.785680 6.767887 4.561990 34 H 4.892054 4.942943 0.963527 4.701273 6.012866 35 H 4.287918 5.893710 4.536612 0.962779 5.194224 36 H 4.227868 6.032606 6.826555 5.125348 0.956415 37 H 3.119245 2.375985 4.731812 6.113625 4.980905 38 H 4.509219 5.312484 5.014815 3.254022 7.023665 39 H 2.336509 0.960837 5.138815 5.472913 6.065330 40 H 5.853527 5.973190 2.084047 4.530736 7.542385 41 C 6.556604 6.763989 3.144110 4.813473 8.248981 42 Cl 6.531809 7.299141 3.853059 3.876593 7.634863 43 Cl 6.581757 6.506638 4.006880 5.299467 8.965169 44 Cl 8.188269 8.237881 4.276396 6.421691 9.649693 21 22 23 24 25 21 O 0.000000 22 O 6.770294 0.000000 23 H 5.368335 2.081408 0.000000 24 H 5.994254 2.019025 1.771460 0.000000 25 H 4.543766 4.434130 4.633299 4.754554 0.000000 26 H 5.164575 2.786995 2.970474 3.798082 2.529769 27 H 4.245051 3.991625 3.162822 2.438013 4.052207 28 H 4.011556 4.870100 4.678331 4.224195 2.282640 29 H 2.376636 6.512122 5.318827 5.217231 4.687632 30 H 2.062423 6.084598 4.955816 5.948108 3.666796 31 H 3.600854 8.216538 7.399564 7.161748 5.191043 32 H 4.513897 8.906152 8.439782 8.600420 4.691799 33 H 4.817283 9.214252 8.721060 8.592542 5.288970 34 H 4.092743 6.142445 5.875185 6.540159 2.364553 35 H 6.293173 2.129655 3.365161 2.705308 2.990917 36 H 4.511109 7.096417 6.281209 5.550817 5.610935 37 H 0.958483 7.093209 5.489323 6.296026 5.300295 38 H 6.836788 0.957090 2.226794 2.796165 4.510636 39 H 3.615261 5.150660 3.174325 4.527347 5.600748 40 H 6.201519 5.093954 5.558723 6.294579 2.911721 41 C 7.194639 5.043304 5.855847 6.515531 3.606710 42 Cl 7.552035 4.420092 5.698025 5.869752 3.273309 43 Cl 7.608583 4.592760 5.331271 6.289411 4.661156 44 Cl 8.456158 6.761194 7.611866 8.267543 4.945436 26 27 28 29 30 26 H 0.000000 27 H 4.296424 0.000000 28 H 4.005631 2.540184 0.000000 29 H 5.706178 2.887434 3.013842 0.000000 30 H 3.857137 4.858817 4.255217 4.017109 0.000000 31 H 7.023640 4.804923 3.611306 2.449970 5.019871 32 H 6.823890 6.746061 4.641815 4.979467 4.644588 33 H 7.537299 6.477176 4.489976 4.513750 5.534959 34 H 3.520500 5.663198 4.004422 5.292782 2.582654 35 H 2.744757 3.450053 3.318731 5.725640 5.735988 36 H 6.900560 3.186559 3.391899 2.150425 6.013108 37 H 5.560751 4.724341 4.856238 2.987953 2.339999 38 H 2.418232 4.614863 5.318416 6.904897 5.894424 39 H 4.441046 4.256916 5.518728 4.576978 3.540171 40 H 2.596730 6.422231 5.166706 7.149802 4.447325 41 C 2.974274 6.973277 5.829623 8.009462 5.466106 42 Cl 3.125103 6.419004 5.215142 7.833210 6.168579 43 Cl 2.954867 7.225630 6.681172 8.543308 5.823309 44 Cl 4.715157 8.625007 7.213208 9.416863 6.638275 31 32 33 34 35 31 H 0.000000 32 H 3.423543 0.000000 33 H 2.351813 1.681752 0.000000 34 H 5.479912 3.826680 5.068411 0.000000 35 H 6.911301 7.446198 7.638736 5.185546 0.000000 36 H 2.793721 5.929665 4.930351 6.781344 6.025760 37 H 4.394945 5.325099 5.667754 4.717772 6.877803 38 H 8.602809 9.008004 9.481182 5.928435 2.695679 39 H 6.758627 7.791053 8.197670 5.692882 5.898523 40 H 7.744923 6.320578 7.452995 2.693868 4.488518 41 C 8.654709 7.279909 8.363453 3.759611 4.554738 42 Cl 8.416992 7.422880 8.217579 4.419293 3.459789 43 Cl 9.603180 8.572136 9.631384 4.822727 4.891841 44 Cl 9.753801 7.830047 9.076964 4.604433 6.171025 36 37 38 39 40 36 H 0.000000 37 H 5.125145 0.000000 38 H 7.718017 7.099348 0.000000 39 H 6.313813 3.201760 5.023330 0.000000 40 H 8.408827 6.692334 4.624096 6.412896 0.000000 41 C 9.138799 7.673229 4.516795 7.096993 1.086578 42 Cl 8.565370 8.154465 4.172971 7.552651 2.337202 43 Cl 9.793585 7.904224 3.812167 6.647214 2.347668 44 Cl 10.553527 8.944427 6.216914 8.648109 2.352656 41 42 43 44 41 C 0.000000 42 Cl 1.769487 0.000000 43 Cl 1.771563 2.908681 0.000000 44 Cl 1.766357 2.911275 2.919087 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.868442 -2.512870 -0.292104 2 6 0 -1.402452 1.263496 1.659283 3 6 0 0.137812 3.202427 -0.784755 4 6 0 -1.429668 -0.777008 0.261582 5 6 0 0.086775 -0.585518 0.070151 6 6 0 0.433487 0.889950 0.234898 7 6 0 -0.245602 1.723436 -0.873430 8 6 0 -1.753882 1.519479 -0.664615 9 6 0 -2.106331 0.046178 -0.844443 10 6 0 -3.595029 -0.231090 -0.928519 11 6 0 -1.776748 -0.219795 1.653682 12 7 0 -3.782117 -1.664996 -0.858407 13 7 0 -1.723335 -2.185180 0.187093 14 7 0 -3.278457 -3.826604 -0.242812 15 8 0 -0.010846 1.386426 1.495406 16 8 0 -2.081751 1.969809 0.650937 17 8 0 -1.751559 1.809232 2.861746 18 8 0 0.826460 -1.358137 0.992411 19 8 0 0.099303 1.248990 -2.153872 20 8 0 -4.060302 0.259669 -2.165322 21 8 0 -3.138523 -0.415216 1.937750 22 8 0 1.464638 3.392943 -1.247483 23 1 0 0.007149 3.584039 0.226107 24 1 0 -0.508464 3.765260 -1.458937 25 1 0 0.338469 -0.885416 -0.949332 26 1 0 1.514592 1.024487 0.220597 27 1 0 -2.324583 2.142297 -1.351184 28 1 0 -1.689937 -0.275935 -1.800536 29 1 0 -4.130043 0.258734 -0.114341 30 1 0 -1.150823 -0.717769 2.397204 31 1 0 -4.733568 -1.988472 -0.881265 32 1 0 -2.542381 -4.458865 0.022342 33 1 0 -3.821079 -4.151226 -1.025788 34 1 0 0.408945 -2.226495 0.996857 35 1 0 0.933720 1.671187 -2.382873 36 1 0 -4.974221 0.526379 -2.073948 37 1 0 -3.334924 0.040782 2.757617 38 1 0 2.077341 3.254916 -0.525289 39 1 0 -1.650283 2.763083 2.805891 40 1 0 2.844729 -1.187924 0.501623 41 6 0 3.795963 -0.878439 0.077332 42 17 0 3.517448 -0.502879 -1.629263 43 17 0 4.341451 0.564865 0.947821 44 17 0 4.952164 -2.202740 0.248922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2504991 0.1156391 0.1018849 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3379.5919975253 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3379.5469052594 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69007 LenP2D= 141475. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.73D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999975 0.005826 0.001264 0.003763 Ang= 0.81 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26587587. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2951. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2965 2655. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2951. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2967 2945. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95277891 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69007 LenP2D= 141475. 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 0.000089601 -0.000103464 -0.000115646 2 6 0.000019965 -0.000068879 0.000127494 3 6 -0.000027624 0.000176194 -0.000084988 4 6 -0.000097375 0.000179549 -0.000115173 5 6 0.000144423 -0.000517074 0.000100313 6 6 0.000199081 0.000040249 -0.000096097 7 6 0.000020819 0.000093557 0.000164375 8 6 0.000053612 0.000053925 0.000053097 9 6 0.000007597 -0.000065622 0.000004501 10 6 -0.000163211 0.000064079 -0.000022859 11 6 0.000029455 -0.000004733 0.000038994 12 7 -0.000001590 -0.000021497 0.000119919 13 7 -0.000046885 -0.000087418 0.000083533 14 7 0.000006907 0.000013132 0.000015008 15 8 -0.000021297 0.000027143 -0.000023775 16 8 -0.000051355 -0.000011790 -0.000048757 17 8 -0.000047449 -0.000043944 -0.000034994 18 8 -0.000233292 0.000365521 -0.000143814 19 8 0.000141923 0.000079312 -0.000117303 20 8 0.000018291 -0.000008038 -0.000050426 21 8 0.000051801 -0.000101983 0.000004645 22 8 -0.000011397 -0.000081732 0.000025405 23 1 -0.000042744 0.000017836 0.000067986 24 1 -0.000018572 -0.000023496 -0.000033016 25 1 -0.000053902 0.000111926 -0.000018305 26 1 -0.000120348 -0.000073345 -0.000116055 27 1 -0.000005711 0.000026780 0.000009834 28 1 0.000012522 0.000005383 -0.000001282 29 1 0.000030049 0.000116264 0.000079874 30 1 0.000013527 -0.000005633 0.000048735 31 1 -0.000036015 -0.000013192 0.000005287 32 1 -0.000003206 0.000007699 0.000017788 33 1 0.000049624 0.000034092 -0.000004318 34 1 0.000221701 0.000015797 -0.000058670 35 1 -0.000046341 -0.000034126 -0.000052069 36 1 -0.000020759 0.000034880 -0.000000577 37 1 0.000004125 -0.000023822 -0.000002360 38 1 -0.000020565 -0.000117940 0.000096453 39 1 -0.000011477 -0.000013270 -0.000035517 40 1 -0.000165169 -0.000669270 0.000281954 41 6 0.000085322 0.000156598 -0.000157147 42 17 -0.000126193 0.000779811 0.000204487 43 17 0.000516796 -0.000204895 0.000506065 44 17 -0.000344666 -0.000104565 -0.000722598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779811 RMS 0.000164321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808592 RMS 0.000120245 Search for a local minimum. Step number 20 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 DE= -6.88D-05 DEPred=-5.59D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 7.3588D-01 5.4612D-01 Trust test= 1.23D+00 RLast= 1.82D-01 DXMaxT set to 5.46D-01 ITU= 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00155 0.00380 0.00563 0.00819 0.00930 Eigenvalues --- 0.01164 0.01249 0.01410 0.01433 0.01551 Eigenvalues --- 0.01586 0.01598 0.01625 0.01646 0.01825 Eigenvalues --- 0.01973 0.02129 0.02185 0.02373 0.02501 Eigenvalues --- 0.02900 0.03127 0.03173 0.03728 0.04156 Eigenvalues --- 0.04387 0.04475 0.04536 0.04869 0.04898 Eigenvalues --- 0.04983 0.05078 0.05248 0.05370 0.05498 Eigenvalues --- 0.05614 0.05795 0.05907 0.05946 0.06157 Eigenvalues --- 0.06262 0.06272 0.06566 0.06836 0.07070 Eigenvalues --- 0.07542 0.07723 0.07985 0.08150 0.08809 Eigenvalues --- 0.09019 0.09885 0.10338 0.10441 0.11143 Eigenvalues --- 0.11388 0.11466 0.11786 0.12027 0.12735 Eigenvalues --- 0.13552 0.13930 0.14365 0.15295 0.15447 Eigenvalues --- 0.15973 0.15997 0.16000 0.16003 0.16008 Eigenvalues --- 0.16021 0.16071 0.17226 0.18366 0.18828 Eigenvalues --- 0.21723 0.22327 0.22738 0.24003 0.24996 Eigenvalues --- 0.25142 0.25620 0.26449 0.26701 0.27058 Eigenvalues --- 0.27410 0.27851 0.29436 0.29723 0.29815 Eigenvalues --- 0.30616 0.33036 0.34379 0.34566 0.34629 Eigenvalues --- 0.34661 0.34761 0.34942 0.34981 0.35063 Eigenvalues --- 0.36000 0.36493 0.38145 0.38977 0.39133 Eigenvalues --- 0.40486 0.41391 0.42798 0.44149 0.44306 Eigenvalues --- 0.44693 0.45458 0.46567 0.46650 0.46765 Eigenvalues --- 0.48186 0.48668 0.49589 0.51833 0.54926 Eigenvalues --- 0.55316 0.55809 0.56152 0.56230 0.56332 Eigenvalues --- 0.68804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.76113031D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20831 0.99250 0.03887 0.47274 -0.53435 RFO-DIIS coefs: -0.23985 0.20016 0.05311 -0.28160 0.09011 Iteration 1 RMS(Cart)= 0.02684645 RMS(Int)= 0.00069491 Iteration 2 RMS(Cart)= 0.00079088 RMS(Int)= 0.00019574 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00019574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58719 0.00001 0.00008 -0.00000 0.00008 2.58728 R2 2.42613 0.00007 0.00012 -0.00001 0.00011 2.42624 R3 2.60237 0.00005 -0.00022 0.00008 -0.00014 2.60223 R4 2.89090 0.00008 -0.00007 0.00005 -0.00002 2.89088 R5 2.65810 -0.00006 -0.00023 -0.00002 -0.00025 2.65785 R6 2.65712 0.00012 0.00011 0.00008 0.00018 2.65731 R7 2.58113 0.00010 0.00003 0.00007 0.00010 2.58124 R8 2.89214 0.00007 0.00040 -0.00030 0.00011 2.89224 R9 2.67974 0.00010 0.00012 0.00001 0.00012 2.67986 R10 2.05671 -0.00005 -0.00005 -0.00002 -0.00006 2.05665 R11 2.06056 -0.00000 0.00000 -0.00003 -0.00002 2.06054 R12 2.91098 -0.00011 -0.00018 -0.00001 -0.00019 2.91079 R13 2.90232 0.00007 -0.00027 -0.00003 -0.00031 2.90200 R14 2.90852 0.00003 0.00007 -0.00007 -0.00000 2.90851 R15 2.72195 0.00005 -0.00009 0.00006 -0.00003 2.72192 R16 2.88105 -0.00004 0.00029 -0.00014 0.00016 2.88120 R17 2.66889 -0.00034 -0.00023 -0.00052 -0.00076 2.66814 R18 2.06373 0.00007 0.00012 0.00002 0.00014 2.06387 R19 2.91793 -0.00002 0.00041 -0.00014 0.00026 2.91820 R20 2.69430 -0.00006 -0.00006 0.00002 -0.00004 2.69427 R21 2.05893 0.00004 0.00007 0.00010 0.00017 2.05910 R22 2.90312 -0.00004 -0.00004 0.00020 0.00016 2.90328 R23 2.66149 -0.00008 -0.00005 -0.00002 -0.00007 2.66142 R24 2.88279 -0.00000 0.00012 0.00001 0.00014 2.88293 R25 2.69971 0.00014 0.00000 0.00008 0.00008 2.69980 R26 2.05710 0.00002 0.00002 0.00002 0.00003 2.05713 R27 2.86602 -0.00008 -0.00022 -0.00007 -0.00029 2.86573 R28 2.06253 0.00000 0.00000 0.00000 0.00001 2.06254 R29 2.73587 0.00009 0.00022 0.00012 0.00034 2.73621 R30 2.66378 0.00003 -0.00010 -0.00006 -0.00016 2.66362 R31 2.06063 -0.00012 -0.00001 -0.00012 -0.00013 2.06050 R32 2.65459 0.00003 -0.00008 0.00004 -0.00004 2.65455 R33 2.06369 0.00003 0.00004 0.00003 0.00007 2.06376 R34 1.89954 -0.00004 0.00007 -0.00004 0.00003 1.89957 R35 1.90091 0.00001 -0.00002 0.00001 -0.00001 1.90090 R36 1.90185 0.00005 -0.00003 0.00005 0.00002 1.90187 R37 1.81572 0.00003 0.00002 0.00000 0.00002 1.81574 R38 1.82080 0.00020 0.00047 -0.00000 0.00047 1.82127 R39 3.93828 0.00012 -0.01414 0.00270 -0.01146 3.92682 R40 1.81939 0.00002 -0.00001 0.00000 -0.00001 1.81938 R41 1.80736 0.00000 -0.00003 0.00003 -0.00001 1.80736 R42 1.81127 0.00002 0.00002 -0.00000 0.00002 1.81129 R43 1.80864 0.00014 0.00002 0.00004 0.00006 1.80870 R44 2.05333 -0.00013 -0.00020 -0.00003 -0.00019 2.05314 R45 3.34385 0.00081 0.00097 0.00092 0.00190 3.34574 R46 3.34777 -0.00057 -0.00150 -0.00066 -0.00216 3.34561 R47 3.33793 -0.00064 -0.00002 -0.00082 -0.00084 3.33710 A1 2.20379 -0.00004 -0.00016 -0.00004 -0.00020 2.20359 A2 1.98986 -0.00001 0.00014 -0.00007 0.00007 1.98993 A3 2.08943 0.00006 0.00003 0.00011 0.00014 2.08956 A4 1.90326 0.00002 0.00013 -0.00016 -0.00003 1.90323 A5 1.94574 0.00001 -0.00029 0.00020 -0.00008 1.94566 A6 1.90508 0.00002 0.00009 -0.00001 0.00008 1.90515 A7 1.92891 -0.00003 0.00003 -0.00006 -0.00004 1.92887 A8 1.89707 -0.00003 -0.00003 0.00006 0.00003 1.89710 A9 1.88299 0.00002 0.00009 -0.00004 0.00005 1.88304 A10 1.92339 -0.00019 0.00050 -0.00070 -0.00020 1.92319 A11 1.94183 0.00004 -0.00023 0.00004 -0.00018 1.94164 A12 1.89073 0.00011 0.00036 0.00013 0.00049 1.89122 A13 1.94797 -0.00002 -0.00065 0.00027 -0.00038 1.94759 A14 1.85820 0.00011 0.00006 0.00019 0.00026 1.85846 A15 1.89876 -0.00003 -0.00000 0.00007 0.00007 1.89884 A16 1.85209 -0.00003 -0.00050 0.00010 -0.00041 1.85169 A17 1.86439 -0.00003 0.00036 -0.00020 0.00016 1.86455 A18 1.89210 -0.00001 -0.00017 -0.00014 -0.00031 1.89179 A19 1.93687 0.00010 0.00023 0.00029 0.00052 1.93739 A20 1.97896 0.00001 0.00059 0.00009 0.00069 1.97965 A21 1.93342 -0.00005 -0.00052 -0.00015 -0.00068 1.93275 A22 1.90789 0.00002 -0.00016 -0.00004 -0.00020 1.90769 A23 1.94596 0.00002 0.00012 0.00003 0.00016 1.94612 A24 1.88468 -0.00003 -0.00024 0.00013 -0.00011 1.88457 A25 1.91746 -0.00000 0.00094 -0.00010 0.00082 1.91828 A26 1.89044 -0.00003 -0.00027 -0.00032 -0.00059 1.88985 A27 1.91630 0.00002 -0.00042 0.00030 -0.00011 1.91618 A28 1.92284 -0.00000 0.00012 -0.00016 -0.00004 1.92280 A29 1.94085 0.00001 0.00008 0.00029 0.00037 1.94121 A30 1.92169 0.00004 -0.00036 0.00023 -0.00013 1.92156 A31 1.88553 0.00006 0.00003 -0.00021 -0.00018 1.88535 A32 1.93940 -0.00005 0.00033 0.00009 0.00043 1.93983 A33 1.85234 -0.00005 -0.00019 -0.00025 -0.00045 1.85189 A34 1.94966 -0.00016 0.00041 -0.00070 -0.00029 1.94938 A35 1.94591 0.00018 -0.00030 0.00060 0.00030 1.94621 A36 1.89322 -0.00003 0.00033 -0.00043 -0.00010 1.89313 A37 1.83647 -0.00001 -0.00036 0.00015 -0.00021 1.83626 A38 1.94231 0.00011 0.00031 0.00017 0.00048 1.94279 A39 1.89577 -0.00008 -0.00044 0.00027 -0.00018 1.89559 A40 1.91668 -0.00002 -0.00013 -0.00011 -0.00024 1.91643 A41 1.88455 -0.00001 -0.00005 0.00008 0.00003 1.88459 A42 1.93160 -0.00002 -0.00014 0.00009 -0.00004 1.93156 A43 1.93902 0.00001 0.00034 -0.00017 0.00016 1.93918 A44 1.93595 0.00002 -0.00003 0.00007 0.00004 1.93599 A45 1.85471 0.00002 0.00002 0.00004 0.00006 1.85477 A46 1.90812 -0.00002 0.00002 -0.00002 -0.00001 1.90811 A47 1.95455 0.00005 0.00015 -0.00001 0.00013 1.95468 A48 1.88028 0.00000 -0.00005 -0.00004 -0.00009 1.88019 A49 1.99312 -0.00001 0.00020 0.00004 0.00023 1.99335 A50 1.87564 0.00002 -0.00015 0.00005 -0.00009 1.87555 A51 1.84623 -0.00005 -0.00019 -0.00001 -0.00020 1.84603 A52 1.88098 -0.00005 0.00015 -0.00013 0.00001 1.88099 A53 1.88492 0.00001 -0.00028 0.00014 -0.00013 1.88479 A54 1.93702 0.00005 0.00015 0.00004 0.00019 1.93721 A55 1.92267 0.00005 0.00017 -0.00001 0.00017 1.92284 A56 1.92340 -0.00001 -0.00038 0.00014 -0.00024 1.92316 A57 1.91429 -0.00004 0.00019 -0.00018 0.00000 1.91430 A58 1.87461 -0.00005 0.00005 -0.00006 -0.00001 1.87461 A59 1.95124 0.00003 -0.00000 0.00023 0.00023 1.95147 A60 1.87487 0.00003 -0.00004 0.00002 -0.00002 1.87485 A61 1.92959 0.00005 -0.00009 0.00011 0.00002 1.92961 A62 1.89808 -0.00001 0.00003 -0.00023 -0.00019 1.89789 A63 1.93319 -0.00005 0.00005 -0.00009 -0.00004 1.93314 A64 2.14977 0.00008 0.00007 0.00010 0.00016 2.14993 A65 2.02839 -0.00003 -0.00003 -0.00014 -0.00017 2.02823 A66 2.02633 -0.00005 -0.00029 -0.00009 -0.00037 2.02596 A67 2.03832 -0.00002 -0.00001 -0.00007 -0.00008 2.03824 A68 1.97271 -0.00001 0.00029 -0.00004 0.00025 1.97296 A69 2.02683 0.00003 0.00029 -0.00006 0.00023 2.02706 A70 1.97890 -0.00001 0.00018 -0.00002 0.00016 1.97906 A71 1.96156 -0.00001 0.00004 0.00005 0.00009 1.96165 A72 1.97268 -0.00001 0.00004 -0.00001 0.00003 1.97271 A73 1.89497 0.00005 0.00015 -0.00001 0.00013 1.89510 A74 1.84325 0.00004 0.00112 -0.00123 -0.00067 1.84257 A75 1.88467 0.00001 0.01893 0.00127 0.02004 1.90471 A76 2.08787 0.00003 -0.00257 -0.00065 -0.00262 2.08525 A77 1.85538 -0.00013 -0.00027 -0.00010 -0.00037 1.85502 A78 1.90569 0.00007 0.00020 0.00008 0.00028 1.90597 A79 1.88119 -0.00000 0.00006 -0.00005 0.00001 1.88120 A80 1.91069 0.00006 0.00016 0.00000 0.00017 1.91085 A81 1.87472 0.00050 0.00119 0.00072 0.00273 1.87744 A82 1.88571 0.00001 0.00018 0.00118 0.00063 1.88635 A83 1.89817 -0.00011 -0.00132 -0.00075 -0.00252 1.89565 A84 1.92778 0.00026 0.00231 0.00039 0.00342 1.93121 A85 1.93461 0.00013 0.00077 -0.00012 0.00161 1.93622 A86 1.94071 -0.00076 -0.00295 -0.00133 -0.00572 1.93498 A87 2.88030 -0.00041 0.01350 0.00092 0.01479 2.89509 A88 3.22258 0.00039 0.02825 -0.00014 0.02752 3.25010 D1 -0.05958 -0.00005 -0.00119 -0.00003 -0.00122 -0.06080 D2 -2.76838 -0.00004 -0.00046 0.00032 -0.00014 -2.76852 D3 3.06600 0.00001 -0.00001 -0.00058 -0.00059 3.06541 D4 0.35719 0.00002 0.00073 -0.00023 0.00050 0.35769 D5 0.11961 0.00006 0.00051 -0.00015 0.00036 0.11997 D6 -3.00513 -0.00001 -0.00074 0.00043 -0.00031 -3.00544 D7 2.96398 -0.00004 -0.00113 -0.00007 -0.00120 2.96278 D8 0.63334 -0.00005 -0.00203 0.00007 -0.00196 0.63138 D9 -0.19248 0.00002 -0.00003 -0.00059 -0.00062 -0.19310 D10 -2.52312 0.00001 -0.00094 -0.00044 -0.00138 -2.52450 D11 -1.11814 -0.00000 0.00038 -0.00043 -0.00005 -1.11819 D12 3.04538 -0.00005 0.00046 -0.00067 -0.00022 3.04517 D13 0.92109 -0.00003 0.00042 -0.00071 -0.00029 0.92080 D14 1.01645 -0.00002 0.00031 -0.00048 -0.00018 1.01627 D15 -1.10322 -0.00007 0.00039 -0.00073 -0.00034 -1.10356 D16 3.05567 -0.00005 0.00035 -0.00077 -0.00041 3.05526 D17 3.09488 0.00001 0.00029 -0.00041 -0.00012 3.09476 D18 0.97521 -0.00004 0.00037 -0.00066 -0.00028 0.97493 D19 -1.14908 -0.00001 0.00034 -0.00070 -0.00036 -1.14944 D20 1.10961 -0.00002 -0.00001 -0.00026 -0.00027 1.10935 D21 -1.03508 -0.00002 0.00025 -0.00037 -0.00012 -1.03520 D22 -3.09840 -0.00001 0.00015 -0.00033 -0.00017 -3.09857 D23 -1.08995 -0.00001 -0.00014 0.00002 -0.00012 -1.09007 D24 1.02980 -0.00001 -0.00015 -0.00008 -0.00024 1.02956 D25 3.10170 -0.00005 -0.00013 -0.00006 -0.00019 3.10151 D26 -2.97891 -0.00000 -0.00040 -0.00001 -0.00041 -2.97932 D27 1.23025 -0.00001 -0.00058 0.00014 -0.00044 1.22980 D28 -0.86188 0.00003 -0.00064 0.00020 -0.00044 -0.86232 D29 1.30089 -0.00009 -0.00014 -0.00101 -0.00115 1.29975 D30 -2.93297 -0.00009 -0.00051 -0.00088 -0.00140 -2.93437 D31 -0.84625 -0.00011 -0.00103 -0.00047 -0.00150 -0.84775 D32 -0.86943 0.00004 0.00051 -0.00089 -0.00038 -0.86981 D33 1.17990 0.00004 0.00013 -0.00076 -0.00063 1.17926 D34 -3.01657 0.00003 -0.00039 -0.00035 -0.00073 -3.01731 D35 -2.95578 -0.00001 0.00042 -0.00109 -0.00067 -2.95645 D36 -0.90645 -0.00001 0.00004 -0.00096 -0.00092 -0.90738 D37 1.18026 -0.00003 -0.00048 -0.00055 -0.00102 1.17924 D38 -1.51381 0.00009 0.00063 0.00014 0.00077 -1.51304 D39 0.65297 -0.00001 0.00023 -0.00012 0.00011 0.65309 D40 2.72259 0.00001 -0.00009 0.00024 0.00014 2.72273 D41 1.07348 0.00001 0.00054 0.00015 0.00069 1.07417 D42 -3.08623 0.00004 0.00169 0.00001 0.00169 -3.08455 D43 -0.97964 0.00006 0.00108 0.00049 0.00157 -0.97807 D44 -0.99411 -0.00008 0.00034 -0.00013 0.00022 -0.99390 D45 1.12936 -0.00005 0.00149 -0.00027 0.00121 1.13057 D46 -3.04724 -0.00003 0.00089 0.00020 0.00110 -3.04615 D47 -3.07838 0.00000 0.00087 0.00024 0.00110 -3.07729 D48 -0.95491 0.00003 0.00201 0.00010 0.00210 -0.95282 D49 1.15168 0.00005 0.00141 0.00057 0.00198 1.15365 D50 -1.08320 -0.00002 -0.00089 0.00002 -0.00087 -1.08408 D51 2.97307 -0.00003 -0.00127 0.00000 -0.00127 2.97180 D52 0.94998 0.00000 -0.00109 0.00005 -0.00104 0.94893 D53 0.93583 -0.00002 -0.00063 -0.00002 -0.00065 0.93518 D54 -1.29107 -0.00003 -0.00101 -0.00004 -0.00105 -1.29212 D55 2.96901 0.00000 -0.00083 0.00001 -0.00082 2.96819 D56 3.12498 0.00001 -0.00069 0.00008 -0.00061 3.12437 D57 0.89807 -0.00000 -0.00107 0.00006 -0.00101 0.89707 D58 -1.12502 0.00003 -0.00089 0.00011 -0.00078 -1.12580 D59 1.05876 0.00003 -0.00037 0.00059 0.00021 1.05897 D60 -3.09125 0.00007 -0.00040 0.00090 0.00050 -3.09075 D61 -0.96519 0.00003 -0.00037 0.00071 0.00034 -0.96486 D62 -0.95265 0.00002 -0.00010 0.00044 0.00034 -0.95231 D63 1.18053 0.00006 -0.00013 0.00076 0.00063 1.18116 D64 -2.97660 0.00002 -0.00010 0.00056 0.00046 -2.97614 D65 3.11610 -0.00003 -0.00065 0.00022 -0.00044 3.11566 D66 -1.03391 0.00001 -0.00068 0.00053 -0.00015 -1.03406 D67 1.09215 -0.00004 -0.00065 0.00034 -0.00032 1.09184 D68 -2.58927 0.00003 0.00090 0.00004 0.00095 -2.58832 D69 -0.53744 -0.00000 0.00052 0.00012 0.00065 -0.53679 D70 1.65356 0.00010 0.00086 0.00046 0.00133 1.65488 D71 -1.11403 -0.00003 -0.00031 -0.00013 -0.00044 -1.11447 D72 0.97602 0.00005 -0.00015 -0.00030 -0.00045 0.97557 D73 3.02407 0.00002 -0.00057 -0.00029 -0.00086 3.02321 D74 3.02857 -0.00007 -0.00097 -0.00007 -0.00103 3.02754 D75 -1.16456 0.00001 -0.00080 -0.00024 -0.00105 -1.16561 D76 0.88349 -0.00002 -0.00122 -0.00023 -0.00146 0.88203 D77 0.93547 -0.00007 -0.00085 -0.00018 -0.00102 0.93445 D78 3.02553 0.00001 -0.00068 -0.00035 -0.00104 3.02449 D79 -1.20961 -0.00003 -0.00110 -0.00034 -0.00145 -1.21105 D80 0.77887 -0.00008 -0.01329 0.00025 -0.01272 0.76615 D81 3.03164 -0.00002 -0.00277 -0.00055 -0.00364 3.02800 D82 2.89678 -0.00004 -0.01276 0.00015 -0.01231 2.88447 D83 -1.13363 0.00002 -0.00224 -0.00065 -0.00323 -1.13686 D84 -1.30911 -0.00007 -0.01279 -0.00013 -0.01260 -1.32171 D85 0.94366 -0.00001 -0.00227 -0.00093 -0.00352 0.94014 D86 -3.08991 0.00014 -0.00049 0.00059 0.00009 -3.08982 D87 1.07912 0.00002 -0.00013 0.00016 0.00002 1.07914 D88 -0.97095 0.00007 0.00044 -0.00034 0.00011 -0.97084 D89 1.07001 0.00009 -0.00068 0.00046 -0.00022 1.06979 D90 -1.04414 -0.00003 -0.00032 0.00003 -0.00029 -1.04444 D91 -3.09421 0.00003 0.00026 -0.00047 -0.00021 -3.09442 D92 -0.95525 0.00015 -0.00064 0.00083 0.00019 -0.95506 D93 -3.06940 0.00003 -0.00028 0.00040 0.00011 -3.06929 D94 1.16372 0.00008 0.00029 -0.00009 0.00020 1.16392 D95 -1.04221 0.00002 -0.00012 0.00048 0.00037 -1.04184 D96 1.06988 0.00006 0.00010 0.00033 0.00043 1.07031 D97 -3.13200 0.00000 0.00040 0.00020 0.00060 -3.13140 D98 3.08190 0.00007 -0.00005 0.00042 0.00038 3.08228 D99 -1.08459 0.00006 0.00025 0.00020 0.00045 -1.08414 D100 0.93869 0.00007 0.00017 0.00034 0.00052 0.93921 D101 -1.08468 -0.00003 0.00006 0.00000 0.00007 -1.08461 D102 1.03201 -0.00004 0.00036 -0.00022 0.00014 1.03215 D103 3.05529 -0.00003 0.00028 -0.00007 0.00021 3.05550 D104 0.99669 0.00005 0.00001 0.00042 0.00043 0.99712 D105 3.11339 0.00004 0.00030 0.00020 0.00050 3.11389 D106 -1.14652 0.00005 0.00023 0.00034 0.00057 -1.14595 D107 0.66547 -0.00011 -0.00324 0.00032 -0.00291 0.66256 D108 -1.48610 0.00003 -0.00419 0.00139 -0.00280 -1.48891 D109 2.78333 0.00004 -0.00366 0.00095 -0.00271 2.78062 D110 1.13380 0.00003 0.00082 -0.00024 0.00058 1.13438 D111 -2.94433 0.00008 0.00118 -0.00025 0.00092 -2.94341 D112 -0.90232 0.00003 0.00096 -0.00021 0.00075 -0.90158 D113 -0.94986 0.00005 0.00075 -0.00017 0.00059 -0.94927 D114 1.25520 0.00010 0.00112 -0.00017 0.00094 1.25614 D115 -2.98598 0.00005 0.00089 -0.00013 0.00076 -2.98522 D116 -3.00874 0.00001 0.00053 -0.00015 0.00039 -3.00835 D117 -0.80368 0.00005 0.00090 -0.00016 0.00073 -0.80295 D118 1.23832 0.00000 0.00067 -0.00012 0.00056 1.23888 D119 -1.05618 0.00003 -0.00028 0.00039 0.00011 -1.05607 D120 1.04658 -0.00000 -0.00027 0.00020 -0.00007 1.04651 D121 -3.12913 0.00004 -0.00010 0.00021 0.00011 -3.12902 D122 -0.78750 0.00004 0.00064 -0.00011 0.00053 -0.78696 D123 -2.86429 0.00001 0.00051 -0.00011 0.00039 -2.86390 D124 1.32003 0.00002 0.00036 0.00000 0.00036 1.32039 D125 -2.96813 0.00003 0.00033 -0.00010 0.00025 -2.96789 D126 1.23825 -0.00001 0.00020 -0.00010 0.00011 1.23837 D127 -0.86060 0.00001 0.00005 0.00001 0.00007 -0.86053 D128 1.25616 0.00004 0.00054 -0.00017 0.00037 1.25653 D129 -0.82063 0.00000 0.00041 -0.00018 0.00023 -0.82040 D130 -2.91949 0.00002 0.00026 -0.00006 0.00019 -2.91930 D131 0.40756 -0.00000 0.00052 0.00016 0.00067 0.40823 D132 3.11683 -0.00001 -0.00016 -0.00021 -0.00036 3.11646 D133 2.46010 0.00000 0.00037 0.00025 0.00062 2.46072 D134 -1.11382 0.00000 -0.00031 -0.00011 -0.00042 -1.11424 D135 -1.70849 -0.00002 0.00046 0.00011 0.00058 -1.70792 D136 1.00078 -0.00002 -0.00021 -0.00025 -0.00046 1.00031 D137 -2.62302 -0.00002 -0.00250 0.00041 -0.00209 -2.62511 D138 1.61007 0.00001 -0.00261 0.00048 -0.00213 1.60794 D139 -0.50995 0.00002 -0.00237 0.00043 -0.00194 -0.51189 D140 -0.93122 -0.00002 0.00008 -0.00020 -0.00012 -0.93134 D141 -3.01881 -0.00001 0.00007 -0.00035 -0.00028 -3.01909 D142 1.15912 0.00000 0.00006 -0.00008 -0.00002 1.15910 D143 -0.45356 -0.00001 0.04823 0.00001 0.04783 -0.40573 D144 1.54551 0.00039 0.05690 0.00137 0.05703 1.60254 D145 -2.54820 -0.00036 0.06174 -0.00001 0.06236 -2.48584 D146 1.61615 -0.00006 0.05807 -0.00084 0.05744 1.67359 D147 -2.66796 0.00033 0.06673 0.00052 0.06664 -2.60133 D148 -0.47849 -0.00041 0.07157 -0.00086 0.07197 -0.40652 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.234479 0.001800 NO RMS Displacement 0.026899 0.001200 NO Predicted change in Energy=-5.075252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986039 0.119002 0.765741 2 6 0 -0.759785 -1.340205 -1.248944 3 6 0 -3.340669 0.840304 -0.419066 4 6 0 0.757935 -0.478104 0.503538 5 6 0 -0.370434 -0.743376 1.517942 6 6 0 -1.715150 -0.690234 0.801337 7 6 0 -1.966221 0.728207 0.244852 8 6 0 -0.832354 0.972463 -0.762644 9 6 0 0.513485 0.935198 -0.045202 10 6 0 1.678029 1.428973 -0.881700 11 6 0 0.615529 -1.533589 -0.607568 12 7 0 2.898606 1.116167 -0.168351 13 7 0 2.020928 -0.618586 1.181622 14 7 0 4.256884 -0.077753 1.258166 15 8 0 -1.754531 -1.605903 -0.290792 16 8 0 -0.908463 -0.041216 -1.766517 17 8 0 -0.900489 -2.222288 -2.282338 18 8 0 -0.212662 -1.994987 2.152043 19 8 0 -1.881215 1.699334 1.261300 20 8 0 1.546199 2.824384 -1.030768 21 8 0 1.652192 -1.404224 -1.546637 22 8 0 -4.358638 0.883551 0.567309 23 1 0 -3.503703 0.030391 -1.127534 24 1 0 -3.387438 1.789472 -0.953707 25 1 0 -0.347828 0.054340 2.263552 26 1 0 -2.512755 -0.993475 1.478955 27 1 0 -0.972809 1.921785 -1.276532 28 1 0 0.449929 1.615704 0.805758 29 1 0 1.683356 0.953708 -1.863023 30 1 0 0.627303 -2.526161 -0.152233 31 1 0 3.756067 1.371729 -0.626495 32 1 0 4.280017 -0.692946 2.053691 33 1 0 4.819858 0.748222 1.375302 34 1 0 0.722844 -2.055615 2.375689 35 1 0 -2.751038 1.736786 1.672326 36 1 0 1.934810 3.089933 -1.863348 37 1 0 1.465485 -2.001183 -2.272922 38 1 0 -4.613303 -0.008571 0.802577 39 1 0 -1.698203 -1.998871 -2.769130 40 1 0 -1.637097 -2.182210 3.653357 41 6 0 -2.477666 -2.031054 4.324940 42 17 0 -2.713648 -0.285242 4.501263 43 17 0 -3.905092 -2.783620 3.596591 44 17 0 -2.097853 -2.776734 5.879984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496603 0.000000 3 C 6.476980 3.479120 0.000000 4 C 2.321580 2.473436 4.403175 0.000000 5 C 3.546183 2.857176 3.883598 1.540325 0.000000 6 C 4.770462 2.353473 2.544453 2.499967 1.524667 7 C 5.016706 2.822276 1.530509 2.990507 2.516515 8 C 4.200534 2.364358 2.535183 2.497275 2.891115 9 C 2.727147 2.871876 3.873406 1.535674 2.458117 10 C 2.478099 3.707581 5.074237 2.530296 3.830611 11 C 3.199430 1.529788 4.617619 1.539118 2.472722 12 N 1.369128 4.537100 6.250400 2.752382 4.121663 13 N 1.283913 3.763078 5.782498 1.440377 2.418118 14 N 1.377041 5.748596 7.834458 3.601720 4.682158 15 O 5.154082 1.406474 2.918256 2.866248 2.435405 16 O 4.648134 1.406186 2.916904 2.849720 3.401496 17 O 5.466034 1.365932 4.336557 3.681529 4.112209 18 O 4.077067 3.506394 4.943066 2.441427 1.411916 19 O 5.141322 4.098503 2.385701 3.504362 2.883601 20 O 3.552418 4.765393 5.309635 3.725839 4.785218 21 O 3.073509 2.431122 5.589094 2.420870 3.730868 22 O 7.387029 4.603869 1.418121 5.295044 4.410937 23 H 6.760850 3.069586 1.088332 4.591353 4.173084 24 H 6.809418 4.097145 1.090389 4.944651 4.650449 25 H 3.655447 3.801591 4.095274 2.145661 1.092153 26 H 5.655353 3.261067 2.765984 3.451733 2.157222 27 H 4.805558 3.269055 2.740731 3.453055 3.908327 28 H 2.945093 3.797711 4.058333 2.137811 2.597202 29 H 3.050265 3.407062 5.228642 2.916694 4.304541 30 H 3.661038 2.129150 5.210478 2.154446 2.638804 31 H 2.024991 5.304239 7.119627 3.699682 5.108844 32 H 1.998112 6.060193 8.157219 3.854113 4.681481 33 H 2.032332 6.510039 8.355981 4.331635 5.402253 34 H 3.527456 3.980950 5.719190 2.448412 1.911271 35 H 6.029359 4.686873 2.350588 4.310997 3.441266 36 H 4.104098 5.221539 5.914175 4.440504 5.607275 37 H 4.005090 2.537174 5.883022 3.244862 4.395831 38 H 7.600502 4.564163 1.957702 5.400008 4.365046 39 H 6.238816 1.904057 4.035023 4.365284 4.660282 40 H 5.916696 5.050862 5.349989 4.308308 2.869613 41 C 6.866055 5.873378 5.612047 5.242508 3.738687 42 Cl 6.826710 6.164041 5.086221 5.298197 3.821092 43 Cl 7.995412 5.954461 5.438464 6.051958 4.580085 44 Cl 7.770890 7.394299 7.369232 6.507335 5.113310 6 7 8 9 10 6 C 0.000000 7 C 1.544243 0.000000 8 C 2.447433 1.536348 0.000000 9 C 2.885389 2.505178 1.525580 0.000000 10 C 4.340198 3.878241 2.554329 1.516478 0.000000 11 C 2.851022 3.536634 2.898398 2.534084 3.159245 12 N 5.048775 4.897734 3.780727 2.395145 1.447937 13 N 3.756066 4.311467 3.801688 2.488318 2.927008 14 N 6.020715 6.356368 5.575569 4.091195 3.674200 15 O 1.425745 2.404121 2.778674 3.414880 4.619752 16 O 2.768726 2.399265 1.428671 2.436852 3.103916 17 O 3.538349 4.028386 3.538439 4.119930 4.684256 18 O 2.405049 3.758741 4.205376 3.733787 4.949931 19 O 2.439094 1.408361 2.392656 2.832920 4.163383 20 O 5.132791 4.284654 3.026386 2.367881 1.409529 21 O 4.166744 4.566137 3.526507 3.003973 2.910294 22 O 3.085384 2.419043 3.769796 4.910745 6.232051 23 H 2.727410 2.175831 2.856003 4.257689 5.372784 24 H 3.467804 2.140720 2.689324 4.095407 5.078789 25 H 2.135892 2.673657 3.199309 2.616890 3.985765 26 H 1.089630 2.187669 3.422488 3.898841 5.385500 27 H 3.419247 2.173961 1.088586 2.167625 2.725013 28 H 3.163058 2.634397 2.125534 1.091449 2.095379 29 H 4.620737 4.220593 2.745903 2.161809 1.090368 30 H 3.125222 4.180306 3.839736 3.464883 4.156829 31 H 6.018689 5.823912 4.607771 3.323071 2.094433 32 H 6.124575 6.656355 6.069733 4.609009 4.459753 33 H 6.716020 6.879621 6.047197 4.538462 3.927921 34 H 3.207283 4.418280 4.630014 3.853506 4.864700 35 H 2.778869 1.915946 3.192901 3.774858 5.121955 36 H 5.891725 5.023973 3.654097 3.157326 1.946371 37 H 4.613686 5.056221 4.050133 3.806754 3.707647 38 H 2.977240 2.803737 4.208078 5.281419 6.669646 39 H 3.802769 4.073436 3.688429 4.573851 5.168312 40 H 3.219644 4.494080 5.486405 5.293635 6.678132 41 C 3.846428 4.951991 6.132837 6.069908 7.506710 42 Cl 3.853630 4.438779 5.729730 5.707381 7.155532 43 Cl 4.122081 5.227456 6.523251 6.827597 8.304954 44 Cl 5.503872 6.637518 7.731913 7.463602 8.812810 11 12 13 14 15 11 C 0.000000 12 N 3.525133 0.000000 13 N 2.452260 2.366879 0.000000 14 N 4.342797 2.303327 2.301707 0.000000 15 O 2.392229 5.392248 4.170958 6.393091 0.000000 16 O 2.427528 4.288059 4.195976 5.985887 2.311242 17 O 2.361667 5.481547 4.806825 6.613070 2.252903 18 O 2.917918 4.974284 2.797343 4.944860 2.914823 19 O 4.492015 5.023014 4.539364 6.390172 3.653715 20 O 4.476291 2.343240 4.119961 4.583605 5.574031 21 O 1.404726 3.131388 2.862969 4.051033 3.636424 22 O 5.653781 7.298144 6.582755 8.696471 3.703390 23 H 4.436719 6.564183 6.022867 8.119727 2.537164 24 H 5.214047 6.370594 6.293552 8.174017 3.825495 25 H 3.419490 4.192966 2.689686 4.715042 3.355577 26 H 3.798876 6.037138 4.558863 6.834859 2.020390 27 H 3.861339 4.106695 4.632329 6.145936 3.745311 28 H 3.455859 2.682246 2.757057 4.191106 4.054728 29 H 2.983802 2.091684 3.443244 4.174779 4.565368 30 H 1.092093 4.292509 2.712970 4.599759 2.557187 31 H 4.278342 1.005210 3.200211 2.429767 6.272613 32 H 4.606240 3.180983 2.422708 1.005910 6.538031 33 H 5.178302 2.491877 3.120846 1.006427 7.179161 34 H 3.030486 4.611538 2.275054 4.201217 3.667390 35 H 5.217954 5.974256 5.344177 7.250865 4.002553 36 H 4.969351 2.774468 4.799206 5.016983 6.175358 37 H 1.927297 4.025039 3.762176 4.894903 3.801787 38 H 5.626267 7.657449 6.672992 8.882149 3.452464 39 H 3.200343 6.131735 5.598711 7.441295 2.509931 40 H 4.863179 6.786556 4.683539 6.701096 3.987761 41 C 5.843369 7.681079 5.666821 7.653407 4.691340 42 Cl 6.224302 7.434153 5.792007 7.690841 5.062395 43 Cl 6.298693 8.699047 6.755528 8.911104 4.596050 44 Cl 7.141161 8.757947 6.610338 8.308332 6.290246 16 17 18 19 20 16 O 0.000000 17 O 2.241252 0.000000 18 O 4.433563 4.493163 0.000000 19 O 3.625389 5.375716 4.150362 0.000000 20 O 3.844263 5.746443 6.037402 4.273930 0.000000 21 O 2.909139 2.779688 4.184127 5.477367 4.261277 22 O 4.266808 5.452111 5.290225 2.699028 6.417771 23 H 2.673705 3.631096 5.068406 3.335321 5.772111 24 H 3.187067 4.903508 5.834982 2.680129 5.041602 25 H 4.070000 5.114058 2.056805 2.462070 4.702449 26 H 3.743480 4.272787 2.597403 2.774425 6.111453 27 H 2.024252 4.264999 5.260614 2.704677 2.687096 28 H 3.347718 5.107852 3.910064 2.376709 2.456734 29 H 2.777897 4.115706 5.330146 4.798284 2.052046 30 H 3.337580 2.638908 2.509458 5.113272 5.499502 31 H 5.005387 6.110834 5.899650 5.953994 2.675287 32 H 6.476037 6.926592 4.678584 6.656700 5.418418 33 H 6.580873 7.411115 5.784011 6.769194 4.562506 34 H 4.886393 4.935606 0.963777 4.703470 6.008015 35 H 4.287425 5.893909 4.538680 0.962775 5.191900 36 H 4.230564 6.036073 6.825791 5.124377 0.956413 37 H 3.119863 2.376302 4.732498 6.114324 4.983529 38 H 4.508565 5.310577 5.013238 3.254485 7.023265 39 H 2.336950 0.960848 5.140505 5.473078 6.067276 40 H 5.872802 5.981360 2.077982 4.565952 7.559126 41 C 6.597554 6.795600 3.138952 4.863892 8.273474 42 Cl 6.527121 7.284019 3.833665 3.889582 7.643260 43 Cl 6.727815 6.626049 4.042609 5.444863 9.087283 44 Cl 8.207722 8.268289 4.250013 6.435399 9.613019 21 22 23 24 25 21 O 0.000000 22 O 6.769989 0.000000 23 H 5.368148 2.081175 0.000000 24 H 5.995758 2.019261 1.771468 0.000000 25 H 4.543680 4.432993 4.632449 4.754016 0.000000 26 H 5.164272 2.785966 2.970533 3.798382 2.529905 27 H 4.245694 3.992683 3.163067 2.439704 4.050944 28 H 4.012376 4.869829 4.677825 4.225080 2.280227 29 H 2.379267 6.512844 5.319685 5.219033 4.686491 30 H 2.062402 6.083049 4.955036 5.948545 3.666863 31 H 3.602619 8.216564 7.399627 7.163186 5.189397 32 H 4.513728 8.906236 8.439769 8.602133 4.692486 33 H 4.817142 9.214985 8.721303 8.594660 5.289181 34 H 4.083214 6.142508 5.872622 6.539418 2.368718 35 H 6.294132 2.129191 3.364150 2.702560 2.992589 36 H 4.514158 7.098149 6.283283 5.553825 5.608616 37 H 0.958494 7.092885 5.489265 6.297638 5.300272 38 H 6.835428 0.957124 2.226670 2.796469 4.509178 39 H 3.615694 5.149572 3.173731 4.527782 5.600632 40 H 6.201985 5.131216 5.588984 6.329533 2.931882 41 C 7.205835 5.113979 5.918766 6.579379 3.624141 42 Cl 7.542531 4.421320 5.692730 5.874958 3.274106 43 Cl 7.696683 4.778116 5.513359 6.471966 4.741849 44 Cl 8.432160 6.836180 7.678651 8.319411 4.914891 26 27 28 29 30 26 H 0.000000 27 H 4.296845 0.000000 28 H 4.004810 2.540434 0.000000 29 H 5.706811 2.887276 3.013632 0.000000 30 H 3.856146 4.858871 4.254909 4.018898 0.000000 31 H 7.023193 4.804932 3.611290 2.449464 5.020721 32 H 6.823664 6.746805 4.642927 4.979434 4.644254 33 H 7.537338 6.477998 4.491456 4.512938 5.534660 34 H 3.521559 5.659829 4.002218 5.286330 2.573117 35 H 2.747453 3.448490 3.318402 5.725012 5.737152 36 H 6.901163 3.187973 3.391512 2.150974 6.014815 37 H 5.560436 4.725225 4.857108 2.991132 2.339973 38 H 2.416573 4.615427 5.317387 6.905022 5.891848 39 H 4.440782 4.257415 5.519008 4.579705 3.540362 40 H 2.628287 6.448865 5.185427 7.161693 4.441658 41 C 3.029429 7.018976 5.852718 8.032049 5.470927 42 Cl 3.110675 6.425294 5.222889 7.834078 6.151316 43 Cl 3.102838 7.381493 6.790361 8.660586 5.887492 44 Cl 4.766678 8.634670 7.178612 9.389777 6.623965 31 32 33 34 35 31 H 0.000000 32 H 3.423566 0.000000 33 H 2.351085 1.681845 0.000000 34 H 5.473594 3.822830 5.064365 0.000000 35 H 6.910879 7.448809 7.640938 5.190846 0.000000 36 H 2.792670 5.929027 4.929093 6.776058 6.024049 37 H 4.397048 5.324721 5.667502 4.707872 6.878696 38 H 8.601967 9.006930 9.480784 5.927861 2.696436 39 H 6.760243 7.791287 8.198045 5.686286 5.898316 40 H 7.748150 6.307858 7.447767 2.686593 4.530329 41 C 8.657660 7.253646 8.347370 3.747459 4.616029 42 Cl 8.420016 7.420793 8.221519 4.411549 3.477482 43 Cl 9.684768 8.587634 9.671234 4.841320 5.046653 44 Cl 9.685680 7.723983 8.976202 4.555923 6.205071 36 37 38 39 40 36 H 0.000000 37 H 5.129083 0.000000 38 H 7.719176 7.097948 0.000000 39 H 6.317844 3.202366 5.021573 0.000000 40 H 8.425441 6.691754 4.659341 6.425394 0.000000 41 C 9.164572 7.686424 4.588947 7.136836 1.086475 42 Cl 8.573695 8.142431 4.167196 7.538320 2.340170 43 Cl 9.920384 7.994153 4.001121 6.782963 2.347066 44 Cl 10.518524 8.931335 6.306369 8.693214 2.350239 41 42 43 44 41 C 0.000000 42 Cl 1.770491 0.000000 43 Cl 1.770422 2.912020 0.000000 44 Cl 1.765915 2.913350 2.912052 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.827860 -2.540094 -0.295203 2 6 0 -1.424842 1.256346 1.663884 3 6 0 0.072576 3.231012 -0.777982 4 6 0 -1.419707 -0.779602 0.259329 5 6 0 0.092283 -0.560299 0.063388 6 6 0 0.412817 0.920682 0.232389 7 6 0 -0.284678 1.745694 -0.871034 8 6 0 -1.788397 1.513579 -0.658151 9 6 0 -2.114211 0.034587 -0.842058 10 6 0 -3.597544 -0.269966 -0.923757 11 6 0 -1.772112 -0.233474 1.654478 12 7 0 -3.757894 -1.707476 -0.857604 13 7 0 -1.687720 -2.192717 0.182124 14 7 0 -3.213725 -3.861145 -0.248583 15 8 0 -0.036385 1.405076 1.495848 16 8 0 -2.120240 1.953461 0.659986 17 8 0 -1.779833 1.791756 2.869326 18 8 0 0.848921 -1.323543 0.979067 19 8 0 0.064320 1.282444 -2.154420 20 8 0 -4.074415 0.215984 -2.157945 21 8 0 -3.129018 -0.454924 1.942615 22 8 0 1.394990 3.446401 -1.242629 23 1 0 -0.062198 3.606408 0.234629 24 1 0 -0.584995 3.785069 -1.448481 25 1 0 0.345464 -0.851174 -0.958418 26 1 0 1.491393 1.074597 0.215749 27 1 0 -2.372518 2.128163 -1.340872 28 1 0 -1.694297 -0.276583 -1.800236 29 1 0 -4.139865 0.207146 -0.106962 30 1 0 -1.134498 -0.722501 2.394050 31 1 0 -4.703389 -2.048100 -0.879089 32 1 0 -2.465619 -4.480860 0.012465 33 1 0 -3.753333 -4.193345 -1.030480 34 1 0 0.439311 -2.195884 0.989344 35 1 0 0.888879 1.722583 -2.385326 36 1 0 -4.993441 0.463772 -2.064573 37 1 0 -3.330848 -0.005530 2.764819 38 1 0 2.011646 3.316120 -0.522317 39 1 0 -1.695763 2.747463 2.816537 40 1 0 2.865610 -1.146338 0.510484 41 6 0 3.818971 -0.859352 0.075546 42 17 0 3.523447 -0.411265 -1.611617 43 17 0 4.445437 0.522449 0.987993 44 17 0 4.922488 -2.234100 0.179350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2484400 0.1152247 0.1012055 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3374.1664292860 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3374.1215227464 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68964 LenP2D= 141320. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.72D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.003815 -0.001156 -0.003635 Ang= -0.62 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26712768. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2968 2750. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2966 1341. Error on total polarization charges = 0.01176 SCF Done: E(RwB97XD) = -2614.95271402 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68964 LenP2D= 141320. 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 0.000047300 -0.000039076 -0.000060552 2 6 0.000030979 -0.000033540 0.000040041 3 6 -0.000015691 0.000038400 -0.000065761 4 6 -0.000078376 0.000082551 -0.000079527 5 6 -0.000129794 -0.000278143 0.000185494 6 6 0.000079327 -0.000089732 0.000012496 7 6 0.000004679 0.000076717 0.000109564 8 6 0.000040309 -0.000002395 0.000039708 9 6 0.000006938 -0.000027484 -0.000014139 10 6 -0.000066960 0.000043245 -0.000021636 11 6 0.000012271 0.000003228 0.000006558 12 7 -0.000004039 -0.000011048 0.000046702 13 7 -0.000009737 -0.000023564 0.000036791 14 7 -0.000005376 -0.000001843 -0.000002092 15 8 -0.000005810 0.000016440 -0.000031934 16 8 -0.000023567 -0.000025844 -0.000029756 17 8 -0.000031040 -0.000011237 -0.000010637 18 8 0.000096472 0.000103627 -0.000310434 19 8 0.000085939 0.000024422 -0.000057786 20 8 0.000024433 0.000012345 -0.000017896 21 8 0.000001732 -0.000045718 0.000005429 22 8 -0.000032773 -0.000016967 0.000024799 23 1 -0.000016408 0.000022199 0.000024563 24 1 -0.000003217 -0.000009682 -0.000005020 25 1 -0.000013524 0.000063570 -0.000046728 26 1 -0.000117555 -0.000102151 0.000106353 27 1 -0.000012841 0.000006535 0.000015205 28 1 -0.000004618 0.000009260 0.000005410 29 1 0.000023183 0.000051010 0.000025243 30 1 0.000009000 -0.000004566 0.000020915 31 1 -0.000005537 -0.000007018 0.000003381 32 1 0.000004481 0.000005860 0.000012578 33 1 0.000007545 0.000016192 0.000008470 34 1 0.000070318 0.000032798 0.000069850 35 1 -0.000000699 0.000010420 -0.000047622 36 1 -0.000013487 0.000000461 -0.000001061 37 1 0.000008117 -0.000009334 0.000000337 38 1 -0.000036512 -0.000041613 0.000030634 39 1 -0.000005842 -0.000002819 -0.000017982 40 1 -0.000031724 -0.000055171 0.000239475 41 6 -0.000096082 -0.000344199 -0.000075038 42 17 -0.000091665 0.000083278 0.000130149 43 17 0.000227504 0.000363327 -0.000288200 44 17 0.000072349 0.000117259 -0.000016348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363327 RMS 0.000083970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711473 RMS 0.000111977 Search for a local minimum. Step number 21 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 21 DE= 6.49D-05 DEPred=-5.08D-05 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.57D-01 DXMaxT set to 2.73D-01 ITU= -1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00158 0.00375 0.00457 0.00774 0.00998 Eigenvalues --- 0.01191 0.01327 0.01413 0.01469 0.01554 Eigenvalues --- 0.01596 0.01616 0.01643 0.01683 0.01818 Eigenvalues --- 0.01979 0.02127 0.02193 0.02328 0.02493 Eigenvalues --- 0.02914 0.03107 0.03190 0.03729 0.04161 Eigenvalues --- 0.04407 0.04470 0.04546 0.04869 0.04902 Eigenvalues --- 0.04944 0.05099 0.05243 0.05371 0.05495 Eigenvalues --- 0.05647 0.05795 0.05909 0.05945 0.06168 Eigenvalues --- 0.06262 0.06272 0.06566 0.06849 0.07072 Eigenvalues --- 0.07544 0.07733 0.08107 0.08244 0.08868 Eigenvalues --- 0.09057 0.09765 0.10197 0.10449 0.11094 Eigenvalues --- 0.11362 0.11492 0.11719 0.11812 0.12689 Eigenvalues --- 0.13604 0.13937 0.14458 0.15256 0.15471 Eigenvalues --- 0.15980 0.15999 0.16001 0.16004 0.16007 Eigenvalues --- 0.16023 0.16078 0.17176 0.18375 0.18606 Eigenvalues --- 0.22062 0.22322 0.23537 0.24360 0.25026 Eigenvalues --- 0.25143 0.25594 0.26488 0.26870 0.27027 Eigenvalues --- 0.27576 0.27947 0.29519 0.29744 0.29845 Eigenvalues --- 0.30742 0.32421 0.34323 0.34562 0.34625 Eigenvalues --- 0.34671 0.34761 0.34930 0.34971 0.35063 Eigenvalues --- 0.35938 0.36484 0.38330 0.38964 0.39239 Eigenvalues --- 0.40629 0.41990 0.42975 0.44142 0.44504 Eigenvalues --- 0.44700 0.46041 0.46574 0.46651 0.46763 Eigenvalues --- 0.48163 0.48263 0.49495 0.51858 0.54930 Eigenvalues --- 0.55319 0.55811 0.56097 0.56238 0.56320 Eigenvalues --- 0.68831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.30718209D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 23 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29405 0.30181 0.00000 0.40207 0.00207 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02622117 RMS(Int)= 0.00072727 Iteration 2 RMS(Cart)= 0.00088564 RMS(Int)= 0.00002112 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00002112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58728 0.00001 0.00003 -0.00011 -0.00008 2.58720 R2 2.42624 0.00003 0.00010 -0.00030 -0.00020 2.42605 R3 2.60223 0.00001 -0.00023 0.00062 0.00038 2.60261 R4 2.89088 0.00003 -0.00004 0.00012 0.00008 2.89096 R5 2.65785 0.00001 -0.00019 0.00041 0.00022 2.65807 R6 2.65731 0.00002 0.00007 -0.00024 -0.00018 2.65713 R7 2.58124 0.00003 -0.00006 0.00005 -0.00001 2.58123 R8 2.89224 0.00010 0.00002 0.00009 0.00011 2.89236 R9 2.67986 0.00009 0.00006 -0.00001 0.00006 2.67992 R10 2.05665 -0.00003 -0.00003 0.00001 -0.00003 2.05662 R11 2.06054 -0.00001 -0.00008 0.00010 0.00002 2.06055 R12 2.91079 -0.00005 -0.00006 0.00024 0.00017 2.91097 R13 2.90200 0.00001 0.00016 0.00023 0.00038 2.90239 R14 2.90851 0.00004 -0.00008 0.00013 0.00005 2.90856 R15 2.72192 0.00002 -0.00027 0.00041 0.00014 2.72206 R16 2.88120 -0.00007 -0.00025 0.00012 -0.00013 2.88107 R17 2.66814 -0.00037 0.00053 -0.00025 0.00028 2.66842 R18 2.06387 0.00001 -0.00003 -0.00004 -0.00007 2.06380 R19 2.91820 0.00005 0.00012 -0.00042 -0.00030 2.91789 R20 2.69427 -0.00001 -0.00008 0.00010 0.00002 2.69428 R21 2.05910 0.00018 0.00019 -0.00034 -0.00015 2.05895 R22 2.90328 0.00000 -0.00002 -0.00021 -0.00023 2.90305 R23 2.66142 -0.00005 -0.00021 0.00029 0.00008 2.66149 R24 2.88293 0.00003 0.00015 -0.00029 -0.00014 2.88279 R25 2.69980 0.00007 0.00004 0.00011 0.00015 2.69995 R26 2.05713 0.00000 0.00002 -0.00002 -0.00000 2.05713 R27 2.86573 0.00001 -0.00015 0.00033 0.00019 2.86592 R28 2.06254 0.00001 -0.00002 0.00002 -0.00001 2.06253 R29 2.73621 0.00004 0.00019 -0.00053 -0.00033 2.73587 R30 2.66362 0.00001 -0.00022 0.00049 0.00027 2.66389 R31 2.06050 -0.00004 -0.00015 0.00015 -0.00000 2.06049 R32 2.65455 -0.00000 -0.00010 0.00019 0.00009 2.65464 R33 2.06376 0.00001 0.00015 -0.00018 -0.00003 2.06372 R34 1.89957 -0.00001 -0.00004 -0.00005 -0.00009 1.89948 R35 1.90090 0.00001 -0.00006 0.00013 0.00007 1.90097 R36 1.90187 0.00002 -0.00007 0.00017 0.00010 1.90197 R37 1.81574 0.00001 0.00001 -0.00002 -0.00001 1.81573 R38 1.82127 0.00008 0.00009 -0.00035 -0.00026 1.82101 R39 3.92682 -0.00007 -0.00928 0.03826 0.02898 3.95580 R40 1.81938 -0.00002 0.00003 -0.00000 0.00002 1.81940 R41 1.80736 -0.00000 -0.00006 0.00009 0.00002 1.80738 R42 1.81129 0.00000 0.00004 -0.00007 -0.00003 1.81127 R43 1.80870 0.00006 0.00013 -0.00007 0.00006 1.80877 R44 2.05314 -0.00021 0.00091 -0.00104 -0.00013 2.05301 R45 3.34574 0.00011 -0.00004 -0.00061 -0.00065 3.34509 R46 3.34561 -0.00022 0.00044 0.00052 0.00096 3.34657 R47 3.33710 -0.00005 -0.00052 0.00078 0.00027 3.33736 A1 2.20359 -0.00001 -0.00009 0.00030 0.00021 2.20380 A2 1.98993 -0.00000 0.00021 -0.00048 -0.00028 1.98966 A3 2.08956 0.00001 -0.00011 0.00018 0.00007 2.08963 A4 1.90323 -0.00000 -0.00030 0.00008 -0.00023 1.90301 A5 1.94566 -0.00001 0.00000 0.00038 0.00038 1.94605 A6 1.90515 0.00003 0.00009 0.00005 0.00014 1.90530 A7 1.92887 0.00000 -0.00001 -0.00013 -0.00014 1.92873 A8 1.89710 -0.00002 0.00012 -0.00022 -0.00010 1.89701 A9 1.88304 0.00000 0.00011 -0.00018 -0.00007 1.88297 A10 1.92319 0.00000 -0.00034 -0.00006 -0.00040 1.92279 A11 1.94164 0.00001 0.00005 0.00012 0.00016 1.94181 A12 1.89122 0.00000 0.00042 -0.00020 0.00021 1.89143 A13 1.94759 -0.00003 -0.00015 -0.00020 -0.00036 1.94724 A14 1.85846 0.00001 -0.00008 0.00050 0.00042 1.85887 A15 1.89884 -0.00001 0.00013 -0.00014 -0.00001 1.89883 A16 1.85169 -0.00001 -0.00094 0.00111 0.00017 1.85185 A17 1.86455 -0.00004 0.00035 -0.00066 -0.00032 1.86423 A18 1.89179 0.00001 0.00026 -0.00011 0.00015 1.89194 A19 1.93739 0.00004 0.00042 -0.00030 0.00011 1.93750 A20 1.97965 0.00001 0.00052 -0.00103 -0.00050 1.97914 A21 1.93275 -0.00002 -0.00062 0.00101 0.00039 1.93314 A22 1.90769 0.00006 -0.00023 0.00012 -0.00010 1.90759 A23 1.94612 0.00010 0.00049 -0.00060 -0.00011 1.94601 A24 1.88457 -0.00002 -0.00017 -0.00007 -0.00024 1.88433 A25 1.91828 -0.00022 0.00014 0.00013 0.00027 1.91855 A26 1.88985 -0.00002 -0.00003 -0.00014 -0.00016 1.88969 A27 1.91618 0.00009 -0.00022 0.00056 0.00034 1.91652 A28 1.92280 -0.00003 0.00042 -0.00052 -0.00010 1.92271 A29 1.94121 0.00000 0.00007 -0.00010 -0.00003 1.94118 A30 1.92156 -0.00000 0.00066 -0.00015 0.00050 1.92206 A31 1.88535 0.00001 -0.00001 0.00039 0.00037 1.88572 A32 1.93983 0.00003 -0.00013 -0.00052 -0.00065 1.93918 A33 1.85189 -0.00000 -0.00107 0.00096 -0.00011 1.85179 A34 1.94938 -0.00006 -0.00085 0.00052 -0.00033 1.94905 A35 1.94621 0.00006 0.00121 -0.00028 0.00092 1.94714 A36 1.89313 0.00001 0.00001 -0.00008 -0.00007 1.89306 A37 1.83626 -0.00001 -0.00040 0.00053 0.00013 1.83639 A38 1.94279 0.00006 0.00053 -0.00076 -0.00023 1.94256 A39 1.89559 -0.00007 -0.00048 0.00005 -0.00042 1.89517 A40 1.91643 0.00000 -0.00057 0.00034 -0.00024 1.91620 A41 1.88459 -0.00001 0.00034 -0.00012 0.00021 1.88480 A42 1.93156 -0.00002 0.00012 -0.00002 0.00009 1.93166 A43 1.93918 0.00002 0.00010 -0.00029 -0.00019 1.93899 A44 1.93599 0.00000 0.00002 0.00001 0.00004 1.93602 A45 1.85477 0.00001 0.00003 0.00007 0.00010 1.85487 A46 1.90811 -0.00003 0.00028 -0.00023 0.00005 1.90816 A47 1.95468 0.00002 0.00050 -0.00006 0.00044 1.95512 A48 1.88019 0.00001 -0.00028 -0.00002 -0.00030 1.87989 A49 1.99335 0.00002 -0.00005 -0.00001 -0.00006 1.99329 A50 1.87555 0.00001 0.00000 0.00005 0.00006 1.87560 A51 1.84603 -0.00002 -0.00053 0.00029 -0.00024 1.84579 A52 1.88099 -0.00003 0.00001 0.00005 0.00006 1.88105 A53 1.88479 0.00002 -0.00029 0.00045 0.00016 1.88495 A54 1.93721 0.00003 0.00053 -0.00026 0.00027 1.93748 A55 1.92284 0.00002 -0.00001 -0.00011 -0.00012 1.92272 A56 1.92316 -0.00001 -0.00002 0.00027 0.00026 1.92341 A57 1.91430 -0.00002 -0.00022 -0.00040 -0.00062 1.91367 A58 1.87461 -0.00001 0.00003 -0.00013 -0.00009 1.87452 A59 1.95147 0.00002 0.00027 -0.00014 0.00013 1.95160 A60 1.87485 -0.00000 -0.00005 -0.00009 -0.00014 1.87471 A61 1.92961 0.00001 -0.00010 0.00036 0.00026 1.92987 A62 1.89789 -0.00001 -0.00016 0.00004 -0.00012 1.89777 A63 1.93314 -0.00002 -0.00000 -0.00005 -0.00006 1.93309 A64 2.14993 0.00003 0.00022 -0.00001 0.00021 2.15014 A65 2.02823 -0.00002 0.00050 -0.00073 -0.00023 2.02800 A66 2.02596 -0.00001 -0.00024 0.00058 0.00034 2.02630 A67 2.03824 -0.00001 0.00012 -0.00015 -0.00003 2.03820 A68 1.97296 0.00000 0.00041 -0.00099 -0.00059 1.97238 A69 2.02706 -0.00000 0.00064 -0.00105 -0.00040 2.02665 A70 1.97906 -0.00001 0.00034 -0.00072 -0.00037 1.97868 A71 1.96165 -0.00000 0.00026 -0.00040 -0.00014 1.96151 A72 1.97271 -0.00000 0.00006 0.00008 0.00014 1.97284 A73 1.89510 0.00002 0.00024 -0.00028 -0.00004 1.89507 A74 1.84257 0.00037 0.00053 -0.00041 0.00013 1.84270 A75 1.90471 -0.00069 -0.01703 0.00784 -0.00918 1.89553 A76 2.08525 0.00020 0.00731 -0.00673 0.00060 2.08586 A77 1.85502 -0.00004 -0.00014 -0.00009 -0.00023 1.85478 A78 1.90597 0.00000 0.00043 -0.00051 -0.00009 1.90588 A79 1.88120 0.00001 0.00002 -0.00007 -0.00004 1.88115 A80 1.91085 0.00005 0.00015 -0.00021 -0.00006 1.91079 A81 1.87744 0.00029 0.00142 -0.00164 -0.00016 1.87729 A82 1.88635 -0.00069 -0.00161 -0.00042 -0.00210 1.88425 A83 1.89565 0.00009 0.00052 0.00073 0.00129 1.89694 A84 1.93121 -0.00007 -0.00015 -0.00171 -0.00200 1.92921 A85 1.93622 -0.00028 0.00009 -0.00020 0.00006 1.93628 A86 1.93498 0.00063 -0.00027 0.00313 0.00281 1.93780 A87 2.89509 -0.00071 -0.01657 -0.01494 -0.03154 2.86355 A88 3.25010 -0.00063 -0.03429 0.01806 -0.01630 3.23380 D1 -0.06080 -0.00002 -0.00129 0.00209 0.00080 -0.06000 D2 -2.76852 -0.00002 -0.00249 0.00237 -0.00011 -2.76863 D3 3.06541 0.00001 -0.00092 0.00221 0.00129 3.06669 D4 0.35769 0.00001 -0.00212 0.00249 0.00037 0.35806 D5 0.11997 0.00001 0.00051 0.00029 0.00080 0.12077 D6 -3.00544 -0.00002 0.00013 0.00017 0.00030 -3.00514 D7 2.96278 -0.00002 -0.00140 0.00243 0.00103 2.96381 D8 0.63138 -0.00001 -0.00305 0.00571 0.00266 0.63404 D9 -0.19310 0.00001 -0.00106 0.00254 0.00148 -0.19161 D10 -2.52450 0.00002 -0.00271 0.00583 0.00312 -2.52138 D11 -1.11819 -0.00001 0.00023 -0.00067 -0.00044 -1.11863 D12 3.04517 -0.00003 0.00016 -0.00094 -0.00078 3.04438 D13 0.92080 -0.00002 0.00003 -0.00073 -0.00070 0.92010 D14 1.01627 -0.00001 0.00001 -0.00053 -0.00053 1.01575 D15 -1.10356 -0.00003 -0.00006 -0.00081 -0.00087 -1.10442 D16 3.05526 -0.00002 -0.00019 -0.00060 -0.00078 3.05448 D17 3.09476 0.00001 0.00020 -0.00048 -0.00028 3.09448 D18 0.97493 -0.00002 0.00014 -0.00076 -0.00062 0.97431 D19 -1.14944 -0.00001 0.00001 -0.00054 -0.00054 -1.14997 D20 1.10935 -0.00001 0.00010 0.00006 0.00017 1.10951 D21 -1.03520 -0.00001 0.00030 -0.00038 -0.00007 -1.03527 D22 -3.09857 0.00000 0.00010 0.00005 0.00015 -3.09842 D23 -1.09007 0.00000 -0.00034 0.00057 0.00023 -1.08984 D24 1.02956 0.00000 -0.00073 0.00083 0.00010 1.02967 D25 3.10151 -0.00002 -0.00052 0.00039 -0.00013 3.10138 D26 -2.97932 0.00000 -0.00041 0.00106 0.00065 -2.97867 D27 1.22980 0.00000 -0.00017 0.00107 0.00090 1.23071 D28 -0.86232 0.00001 -0.00028 0.00145 0.00116 -0.86116 D29 1.29975 -0.00001 -0.00055 -0.00348 -0.00403 1.29571 D30 -2.93437 -0.00001 -0.00082 -0.00265 -0.00348 -2.93784 D31 -0.84775 -0.00005 -0.00067 -0.00281 -0.00348 -0.85123 D32 -0.86981 0.00002 -0.00015 -0.00326 -0.00341 -0.87322 D33 1.17926 0.00002 -0.00042 -0.00243 -0.00285 1.17641 D34 -3.01731 -0.00003 -0.00026 -0.00259 -0.00285 -3.02016 D35 -2.95645 0.00001 -0.00060 -0.00303 -0.00363 -2.96008 D36 -0.90738 0.00001 -0.00087 -0.00221 -0.00307 -0.91045 D37 1.17924 -0.00003 -0.00071 -0.00236 -0.00308 1.17617 D38 -1.51304 0.00000 0.00386 -0.00390 -0.00004 -1.51308 D39 0.65309 0.00000 0.00357 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0.00005 0.89711 D58 -1.12580 0.00000 -0.00116 0.00143 0.00027 -1.12553 D59 1.05897 -0.00001 -0.00006 0.00059 0.00053 1.05950 D60 -3.09075 0.00002 0.00023 0.00056 0.00079 -3.08996 D61 -0.96486 -0.00000 0.00006 0.00074 0.00080 -0.96406 D62 -0.95231 -0.00001 0.00065 -0.00019 0.00045 -0.95185 D63 1.18116 0.00002 0.00094 -0.00023 0.00071 1.18187 D64 -2.97614 0.00000 0.00077 -0.00004 0.00072 -2.97541 D65 3.11566 -0.00003 0.00012 0.00062 0.00073 3.11639 D66 -1.03406 -0.00000 0.00041 0.00058 0.00099 -1.03307 D67 1.09184 -0.00002 0.00024 0.00077 0.00100 1.09284 D68 -2.58832 0.00001 0.00166 -0.00265 -0.00098 -2.58930 D69 -0.53679 0.00001 0.00098 -0.00196 -0.00099 -0.53778 D70 1.65488 0.00005 0.00144 -0.00235 -0.00091 1.65397 D71 -1.11447 0.00000 -0.00058 0.00057 -0.00001 -1.11448 D72 0.97557 -0.00000 -0.00027 0.00065 0.00038 0.97594 D73 3.02321 -0.00001 -0.00114 0.00168 0.00054 3.02375 D74 3.02754 -0.00003 -0.00112 0.00115 0.00003 3.02757 D75 -1.16561 -0.00003 -0.00082 0.00123 0.00042 -1.16520 D76 0.88203 -0.00003 -0.00169 0.00226 0.00058 0.88261 D77 0.93445 0.00000 -0.00092 0.00048 -0.00044 0.93401 D78 3.02449 -0.00000 -0.00061 0.00056 -0.00005 3.02444 D79 -1.21105 -0.00001 -0.00148 0.00159 0.00011 -1.21094 D80 0.76615 0.00007 -0.00716 0.01549 0.00833 0.77448 D81 3.02800 0.00013 -0.00866 0.01193 0.00327 3.03126 D82 2.88447 0.00007 -0.00703 0.01533 0.00831 2.89278 D83 -1.13686 0.00013 -0.00852 0.01178 0.00324 -1.13362 D84 -1.32171 -0.00002 -0.00712 0.01559 0.00848 -1.31322 D85 0.94014 0.00003 -0.00861 0.01203 0.00342 0.94356 D86 -3.08982 0.00002 0.00090 0.00072 0.00162 -3.08820 D87 1.07914 -0.00002 0.00017 0.00043 0.00060 1.07974 D88 -0.97084 0.00004 0.00070 0.00045 0.00114 -0.96970 D89 1.06979 0.00003 0.00057 0.00091 0.00148 1.07127 D90 -1.04444 -0.00001 -0.00017 0.00063 0.00046 -1.04398 D91 -3.09442 0.00005 0.00036 0.00064 0.00100 -3.09341 D92 -0.95506 0.00002 0.00194 -0.00019 0.00175 -0.95331 D93 -3.06929 -0.00003 0.00120 -0.00047 0.00073 -3.06856 D94 1.16392 0.00003 0.00173 -0.00046 0.00127 1.16519 D95 -1.04184 0.00004 -0.00028 0.00007 -0.00021 -1.04206 D96 1.07031 0.00000 0.00028 -0.00039 -0.00011 1.07020 D97 -3.13140 0.00004 -0.00045 -0.00029 -0.00074 -3.13214 D98 3.08228 0.00001 0.00073 -0.00139 -0.00066 3.08162 D99 -1.08414 0.00003 0.00072 -0.00161 -0.00090 -1.08503 D100 0.93921 0.00002 0.00101 -0.00161 -0.00060 0.93860 D101 -1.08461 -0.00003 0.00012 -0.00058 -0.00045 -1.08507 D102 1.03215 -0.00001 0.00011 -0.00080 -0.00069 1.03146 D103 3.05550 -0.00002 0.00041 -0.00080 -0.00040 3.05510 D104 0.99712 0.00001 0.00028 -0.00115 -0.00087 0.99626 D105 3.11389 0.00003 0.00027 -0.00138 -0.00110 3.11279 D106 -1.14595 0.00002 0.00057 -0.00138 -0.00081 -1.14676 D107 0.66256 -0.00004 -0.00031 0.00227 0.00196 0.66452 D108 -1.48891 -0.00002 0.00040 0.00217 0.00257 -1.48634 D109 2.78062 -0.00000 0.00087 0.00192 0.00279 2.78341 D110 1.13438 0.00002 0.00109 -0.00123 -0.00014 1.13424 D111 -2.94341 0.00004 0.00195 -0.00151 0.00045 -2.94296 D112 -0.90158 0.00002 0.00127 -0.00112 0.00015 -0.90142 D113 -0.94927 0.00002 0.00098 -0.00111 -0.00014 -0.94940 D114 1.25614 0.00004 0.00184 -0.00139 0.00045 1.25659 D115 -2.98522 0.00002 0.00116 -0.00100 0.00016 -2.98506 D116 -3.00835 -0.00000 0.00086 -0.00102 -0.00016 -3.00851 D117 -0.80295 0.00001 0.00172 -0.00130 0.00042 -0.80253 D118 1.23888 -0.00000 0.00104 -0.00091 0.00013 1.23901 D119 -1.05607 -0.00000 0.00020 0.00004 0.00024 -1.05583 D120 1.04651 0.00001 -0.00022 0.00019 -0.00003 1.04648 D121 -3.12902 0.00002 -0.00012 0.00009 -0.00003 -3.12905 D122 -0.78696 0.00002 0.00114 -0.00001 0.00113 -0.78583 D123 -2.86390 0.00000 0.00130 -0.00016 0.00115 -2.86275 D124 1.32039 0.00000 0.00145 0.00020 0.00165 1.32204 D125 -2.96789 0.00003 0.00038 0.00036 0.00074 -2.96714 D126 1.23837 0.00001 0.00055 0.00021 0.00076 1.23912 D127 -0.86053 0.00001 0.00069 0.00057 0.00126 -0.85927 D128 1.25653 0.00002 0.00076 0.00011 0.00086 1.25739 D129 -0.82040 0.00001 0.00092 -0.00004 0.00088 -0.81952 D130 -2.91930 0.00001 0.00106 0.00032 0.00138 -2.91792 D131 0.40823 -0.00000 0.00031 -0.00208 -0.00177 0.40646 D132 3.11646 -0.00001 0.00168 -0.00266 -0.00098 3.11548 D133 2.46072 0.00002 -0.00004 -0.00157 -0.00160 2.45912 D134 -1.11424 0.00001 0.00133 -0.00215 -0.00082 -1.11505 D135 -1.70792 -0.00001 -0.00033 -0.00196 -0.00229 -1.71020 D136 1.00031 -0.00001 0.00104 -0.00254 -0.00150 0.99881 D137 -2.62511 -0.00001 -0.00059 0.00411 0.00353 -2.62158 D138 1.60794 0.00001 -0.00043 0.00385 0.00342 1.61136 D139 -0.51189 0.00002 -0.00026 0.00384 0.00358 -0.50831 D140 -0.93134 -0.00000 0.00127 -0.00230 -0.00103 -0.93237 D141 -3.01909 -0.00002 0.00112 -0.00229 -0.00117 -3.02026 D142 1.15910 -0.00000 0.00139 -0.00254 -0.00115 1.15795 D143 -0.40573 -0.00006 -0.04380 -0.00619 -0.05013 -0.45586 D144 1.60254 -0.00042 -0.04792 -0.01388 -0.06177 1.54078 D145 -2.48584 -0.00025 -0.06609 0.00148 -0.06453 -2.55037 D146 1.67359 0.00009 -0.04608 -0.00986 -0.05607 1.61751 D147 -2.60133 -0.00027 -0.05020 -0.01755 -0.06771 -2.66904 D148 -0.40652 -0.00010 -0.06838 -0.00219 -0.07048 -0.47699 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.238010 0.001800 NO RMS Displacement 0.026459 0.001200 NO Predicted change in Energy=-5.924668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991925 0.124707 0.756667 2 6 0 -0.757394 -1.345548 -1.242581 3 6 0 -3.341486 0.829445 -0.401910 4 6 0 0.764462 -0.478645 0.503896 5 6 0 -0.359550 -0.746502 1.522588 6 6 0 -1.706898 -0.696907 0.810837 7 6 0 -1.963353 0.720659 0.255022 8 6 0 -0.834347 0.967265 -0.757166 9 6 0 0.514275 0.933837 -0.044939 10 6 0 1.674243 1.430745 -0.886109 11 6 0 0.620623 -1.535391 -0.605861 12 7 0 2.898404 1.120625 -0.178106 13 7 0 2.030444 -0.614648 1.177465 14 7 0 4.265438 -0.068017 1.244335 15 8 0 -1.748047 -1.613332 -0.280604 16 8 0 -0.911495 -0.047301 -1.760178 17 8 0 -0.899808 -2.228445 -2.275037 18 8 0 -0.196000 -1.997595 2.156585 19 8 0 -1.875537 1.692152 1.270938 20 8 0 1.538673 2.826048 -1.034177 21 8 0 1.653836 -1.404945 -1.548649 22 8 0 -4.354438 0.865743 0.589938 23 1 0 -3.505249 0.020766 -1.111598 24 1 0 -3.394576 1.779806 -0.933851 25 1 0 -0.336250 0.051763 2.267538 26 1 0 -2.501680 -1.001340 1.491101 27 1 0 -0.979257 1.915936 -1.271016 28 1 0 0.452271 1.614513 0.805994 29 1 0 1.676567 0.956428 -1.867902 30 1 0 0.635956 -2.527473 -0.149612 31 1 0 3.753483 1.377498 -0.639853 32 1 0 4.292952 -0.683098 2.039856 33 1 0 4.825482 0.760158 1.360447 34 1 0 0.738899 -2.052415 2.383650 35 1 0 -2.742929 1.726133 1.687396 36 1 0 1.920462 3.092236 -1.869719 37 1 0 1.466314 -2.003769 -2.273169 38 1 0 -4.604408 -0.028122 0.823754 39 1 0 -1.699438 -2.006662 -2.759419 40 1 0 -1.635776 -2.174842 3.665762 41 6 0 -2.500133 -2.011921 4.303433 42 17 0 -2.677321 -0.264889 4.526815 43 17 0 -3.919087 -2.680127 3.481088 44 17 0 -2.223803 -2.821027 5.848731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496225 0.000000 3 C 6.476963 3.480639 0.000000 4 C 2.321533 2.473409 4.403452 0.000000 5 C 3.546551 2.857149 3.883200 1.540417 0.000000 6 C 4.770421 2.353470 2.544088 2.499895 1.524597 7 C 5.016133 2.822474 1.530569 2.990192 2.516242 8 C 4.200232 2.364456 2.535931 2.497423 2.891316 9 C 2.726905 2.871774 3.873657 1.535877 2.458506 10 C 2.478050 3.707793 5.074795 2.530925 3.831258 11 C 3.199294 1.529832 4.618696 1.539143 2.472525 12 N 1.369087 4.536516 6.250688 2.752544 4.122231 13 N 1.283808 3.763360 5.782513 1.440452 2.418381 14 N 1.377244 5.748538 7.834593 3.601902 4.682764 15 O 5.154032 1.406592 2.919061 2.866297 2.435327 16 O 4.647664 1.406093 2.918635 2.849723 3.401482 17 O 5.465724 1.365926 4.338327 3.681584 4.112176 18 O 4.077598 3.506375 4.942887 2.441533 1.412067 19 O 5.139411 4.098249 2.385726 3.502901 2.882461 20 O 3.551943 4.766295 5.310568 3.726401 4.785751 21 O 3.073239 2.431303 5.591131 2.421147 3.730920 22 O 7.385525 4.602897 1.418151 5.293196 4.407755 23 H 6.761248 3.071591 1.088318 4.592348 4.174094 24 H 6.810624 4.100961 1.090397 4.946243 4.650561 25 H 3.655790 3.801418 4.094164 2.145538 1.092118 26 H 5.655711 3.260987 2.764152 3.451880 2.157465 27 H 4.805236 3.269145 2.741520 3.453243 3.908560 28 H 2.944792 3.797619 4.058072 2.137765 2.597490 29 H 3.051277 3.407974 5.229351 2.918355 4.305946 30 H 3.661420 2.129074 5.210815 2.154364 2.638019 31 H 2.024777 5.303421 7.120081 3.699685 5.109263 32 H 1.997948 6.059640 8.156877 3.853727 4.681598 33 H 2.032309 6.509859 8.355242 4.331304 5.401932 34 H 3.530306 3.985989 5.719615 2.451710 1.911393 35 H 6.026555 4.686399 2.351068 4.308539 3.438253 36 H 4.105138 5.220932 5.912933 4.440897 5.607326 37 H 4.004723 2.537764 5.885886 3.245102 4.395711 38 H 7.598166 4.561235 1.957715 5.397226 4.361566 39 H 6.238147 1.904026 4.037037 4.365188 4.660353 40 H 5.930124 5.054812 5.336773 4.316900 2.874387 41 C 6.878040 5.851451 5.560710 5.238798 3.730480 42 Cl 6.819541 6.175749 5.092250 5.298627 3.824839 43 Cl 7.940507 5.838703 5.265775 5.970414 4.499437 44 Cl 7.861952 7.390136 7.324321 6.556199 5.147291 6 7 8 9 10 6 C 0.000000 7 C 1.544084 0.000000 8 C 2.447335 1.536227 0.000000 9 C 2.885358 2.504809 1.525505 0.000000 10 C 4.340351 3.877952 2.554303 1.516578 0.000000 11 C 2.850867 3.536638 2.898813 2.534369 3.160160 12 N 5.048786 4.897373 3.780511 2.395140 1.447761 13 N 3.756183 4.310959 3.801615 2.488141 2.927260 14 N 6.020982 6.355989 5.575449 4.091108 3.674149 15 O 1.425753 2.404322 2.778748 3.414924 4.620076 16 O 2.768533 2.399416 1.428751 2.436698 3.103975 17 O 3.538308 4.028590 3.538471 4.119829 4.684498 18 O 2.405335 3.758774 4.205690 3.734233 4.950688 19 O 2.438798 1.408402 2.392226 2.831568 4.161986 20 O 5.133130 4.284727 3.027050 2.368215 1.409671 21 O 4.166896 4.566780 3.527730 3.004936 2.912132 22 O 3.082230 2.418781 3.770416 4.910405 6.232410 23 H 2.728530 2.175992 2.855730 4.257702 5.372710 24 H 3.467896 2.140937 2.691879 4.096943 5.081048 25 H 2.135687 2.673033 3.199231 2.617059 3.986121 26 H 1.089549 2.187000 3.422004 3.898759 5.385583 27 H 3.419142 2.173920 1.088585 2.167585 2.724817 28 H 3.163020 2.633968 2.125508 1.091445 2.095280 29 H 4.621364 4.220357 2.745641 2.162088 1.090367 30 H 3.124484 4.179772 3.839806 3.465030 4.157879 31 H 6.018589 5.823612 4.607628 3.323135 2.094449 32 H 6.124449 6.655638 6.069286 4.608606 4.459511 33 H 6.715438 6.878359 6.046557 4.537817 3.927723 34 H 3.208281 4.418502 4.632310 3.855671 4.868120 35 H 2.777200 1.915832 3.192874 3.773340 5.120702 36 H 5.890732 5.022243 3.652704 3.156876 1.946449 37 H 4.613920 5.057359 4.051957 3.808007 3.709859 38 H 2.973719 2.803444 4.207548 5.280238 6.668836 39 H 3.802926 4.073669 3.688040 4.573342 5.167860 40 H 3.215578 4.486021 5.484288 5.296783 6.684012 41 C 3.815326 4.913732 6.104102 6.055782 7.497247 42 Cl 3.864822 4.441764 5.730202 5.702996 7.149198 43 Cl 3.994644 5.079148 6.386070 6.719249 8.201038 44 Cl 5.491762 6.625780 7.740777 7.505427 8.867378 11 12 13 14 15 11 C 0.000000 12 N 3.525008 0.000000 13 N 2.452675 2.366876 0.000000 14 N 4.342936 2.303257 2.301842 0.000000 15 O 2.392167 5.392081 4.171370 6.393391 0.000000 16 O 2.427807 4.287463 4.196026 5.985664 2.311149 17 O 2.361818 5.480857 4.807336 6.613108 2.252917 18 O 2.917467 4.974879 2.797905 4.945696 2.914858 19 O 4.491127 5.021642 4.537263 6.388309 3.653732 20 O 4.477546 2.343115 4.119658 4.582846 5.574809 21 O 1.404775 3.131428 2.863232 4.050753 3.636505 22 O 5.652133 7.297847 6.580537 8.694965 3.700936 23 H 4.438492 6.564135 6.023907 8.120460 2.539406 24 H 5.217272 6.372383 6.294594 8.175253 3.827685 25 H 3.419222 4.193641 2.689536 4.715594 3.355404 26 H 3.798847 6.037375 4.559391 6.835633 2.020257 27 H 3.861827 4.106486 4.632194 6.145722 3.745355 28 H 3.455947 2.682526 2.756407 4.190859 4.054759 29 H 2.986123 2.091712 3.444963 4.175855 4.566307 30 H 1.092074 4.292797 2.713785 4.600561 2.556616 31 H 4.277953 1.005163 3.200024 2.429358 6.272237 32 H 4.605673 3.180808 2.422260 1.005950 6.537854 33 H 5.178489 2.492130 3.120226 1.006481 7.178983 34 H 3.036195 4.614568 2.278189 4.203849 3.670960 35 H 5.216324 5.972552 5.340821 7.247930 4.001854 36 H 4.970095 2.775819 4.799835 5.018311 6.174594 37 H 1.927301 4.025172 3.762283 4.894392 3.801957 38 H 5.622864 7.656078 6.670111 8.879901 3.448375 39 H 3.200405 6.130518 5.598998 7.440977 2.510298 40 H 4.873089 6.796633 4.697552 6.717615 3.987694 41 C 5.836726 7.683830 5.678924 7.675272 4.662393 42 Cl 6.231771 7.425944 5.788223 7.682144 5.078693 43 Cl 6.214704 8.620534 6.705953 8.877649 4.472336 44 Cl 7.169754 8.837217 6.692343 8.419607 6.265271 16 17 18 19 20 16 O 0.000000 17 O 2.241117 0.000000 18 O 4.433578 4.493096 0.000000 19 O 3.625291 5.375599 4.149633 0.000000 20 O 3.845327 5.747505 6.038012 4.272717 0.000000 21 O 2.910132 2.779728 4.183525 5.477094 4.263712 22 O 4.267382 5.451289 5.286369 2.700308 6.419447 23 H 2.674480 3.633299 5.070101 3.335561 5.772066 24 H 3.191681 4.908027 5.835276 2.678853 5.043970 25 H 4.069793 5.113896 2.057146 2.460385 4.702479 26 H 3.742953 4.272655 2.598375 2.774063 6.111496 27 H 2.024394 4.265005 5.260957 2.704612 2.687819 28 H 3.347644 5.107758 3.910457 2.375056 2.456484 29 H 2.777975 4.116659 5.331910 4.796984 2.051728 30 H 3.337631 2.639208 2.508280 5.111829 5.500685 31 H 5.004718 6.109808 5.899978 5.952814 2.675662 32 H 6.475397 6.926121 4.678912 6.654571 5.417548 33 H 6.580517 7.411304 5.783971 6.766114 4.561276 34 H 4.890357 4.941630 0.963639 4.700552 6.010039 35 H 4.287771 5.893781 4.535761 0.962787 5.191232 36 H 4.229500 6.035548 6.826193 5.121871 0.956425 37 H 3.121683 2.376766 4.731390 6.114614 4.986729 38 H 4.507180 5.307352 5.008924 3.256693 7.023933 39 H 2.336328 0.960845 5.140769 5.473209 6.067694 40 H 5.872975 5.986453 2.093319 4.554812 7.561445 41 C 6.568933 6.773788 3.149316 4.827661 8.258812 42 Cl 6.533894 7.299335 3.844114 3.882474 7.632373 43 Cl 6.591528 6.515600 4.010179 5.308266 8.971774 44 Cl 8.204341 8.252256 4.292082 6.437878 9.665407 21 22 23 24 25 21 O 0.000000 22 O 6.769707 0.000000 23 H 5.370272 2.080945 0.000000 24 H 6.000590 2.019599 1.771458 0.000000 25 H 4.543756 4.429756 4.632717 4.752723 0.000000 26 H 5.164425 2.780433 2.970840 3.796371 2.530014 27 H 4.247177 3.994734 3.161917 2.442535 4.050921 28 H 4.013132 4.869475 4.677515 4.225235 2.280364 29 H 2.382966 6.513234 5.319650 5.221771 4.687399 30 H 2.062390 6.079875 4.956663 5.950872 3.666096 31 H 3.602279 8.216609 7.399490 7.165405 5.190029 32 H 4.512579 8.903849 8.440321 8.602727 4.692693 33 H 4.817660 9.212805 8.721169 8.594931 5.288489 34 H 4.088924 6.138007 5.876021 6.540440 2.365797 35 H 6.293423 2.131114 3.365081 2.701566 2.988675 36 H 4.516504 7.097996 6.280685 5.554093 5.608396 37 H 0.958480 7.093140 5.492215 6.303766 5.300233 38 H 6.832975 0.957158 2.226236 2.796690 4.506447 39 H 3.615588 5.149556 3.175961 4.532497 5.600508 40 H 6.213241 5.108520 5.580214 6.315779 2.932844 41 C 7.202135 5.050688 5.870659 6.527356 3.617466 42 Cl 7.547841 4.426065 5.706029 5.874871 3.268825 43 Cl 7.614579 4.595811 5.344048 6.297444 4.666118 44 Cl 8.471281 6.766594 7.626537 8.278998 4.963943 26 27 28 29 30 26 H 0.000000 27 H 4.296227 0.000000 28 H 4.004733 2.540492 0.000000 29 H 5.707321 2.886231 3.013585 0.000000 30 H 3.855617 4.859048 4.254759 4.021562 0.000000 31 H 7.023311 4.804905 3.611738 2.449282 5.020768 32 H 6.824180 6.746336 4.642442 4.980371 4.644256 33 H 7.537059 6.477301 4.490248 4.514026 5.535425 34 H 3.521755 5.661842 4.002189 5.292264 2.579476 35 H 2.745148 3.449459 3.316418 5.724031 5.734511 36 H 6.899841 3.185984 3.390971 2.149689 6.015800 37 H 5.560537 4.727496 4.858137 2.995199 2.339499 38 H 2.411217 4.616183 5.316819 6.903984 5.886901 39 H 4.440854 4.256851 5.518598 4.579532 3.540678 40 H 2.618405 6.444941 5.186273 7.169234 4.454458 41 C 2.988392 6.986818 5.839503 8.021303 5.470874 42 Cl 3.128701 6.422949 5.212581 7.832009 6.161660 43 Cl 2.964358 7.235254 6.686467 8.552636 5.826981 44 Cl 4.730477 8.641674 7.229425 9.435491 6.651655 31 32 33 34 35 31 H 0.000000 32 H 3.423146 0.000000 33 H 2.351913 1.681717 0.000000 34 H 5.476640 3.824201 5.065340 0.000000 35 H 6.909486 7.445283 7.636809 5.185105 0.000000 36 H 2.795150 5.930146 4.930690 6.778987 6.022168 37 H 4.396797 5.323180 5.668021 4.713540 6.878660 38 H 8.600712 9.003938 9.477988 5.923003 2.699702 39 H 6.758657 7.790610 8.197754 5.691989 5.898880 40 H 7.758966 6.326032 7.461673 2.701459 4.511909 41 C 8.662099 7.282552 8.367212 3.765440 4.568988 42 Cl 8.411131 7.412460 8.207842 4.411231 3.468541 43 Cl 9.608060 8.573381 9.633285 4.826514 4.900593 44 Cl 9.770224 7.845149 9.091865 4.623327 6.185699 36 37 38 39 40 36 H 0.000000 37 H 5.132084 0.000000 38 H 7.717859 7.095617 0.000000 39 H 6.316169 3.202879 5.019223 0.000000 40 H 8.427958 6.702472 4.636614 6.427697 0.000000 41 C 9.148873 7.680135 4.524555 7.108096 1.086407 42 Cl 8.563033 8.150656 4.181194 7.555080 2.339690 43 Cl 9.800594 7.910214 3.816309 6.657652 2.345833 44 Cl 10.569582 8.958244 6.222378 8.662471 2.351315 41 42 43 44 41 C 0.000000 42 Cl 1.770146 0.000000 43 Cl 1.770927 2.910139 0.000000 44 Cl 1.766057 2.913243 2.915404 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.865459 -2.516446 -0.288683 2 6 0 -1.406308 1.264249 1.658947 3 6 0 0.129969 3.204442 -0.788573 4 6 0 -1.430102 -0.777023 0.262382 5 6 0 0.085759 -0.582519 0.069456 6 6 0 0.429148 0.893850 0.233210 7 6 0 -0.252429 1.724955 -0.875353 8 6 0 -1.760085 1.518209 -0.665058 9 6 0 -2.109145 0.043979 -0.843861 10 6 0 -3.597075 -0.236940 -0.928466 11 6 0 -1.776759 -0.220046 1.654706 12 7 0 -3.780940 -1.671145 -0.855922 13 7 0 -1.720668 -2.185966 0.189229 14 7 0 -3.272884 -3.831078 -0.238214 15 8 0 -0.015156 1.390327 1.493716 16 8 0 -2.087960 1.968405 0.650674 17 8 0 -1.755548 1.810164 2.861345 18 8 0 0.827821 -1.354175 0.990230 19 8 0 0.091531 1.249695 -2.155750 20 8 0 -4.062734 0.250656 -2.166442 21 8 0 -3.137450 -0.419383 1.941373 22 8 0 1.458573 3.393750 -1.246968 23 1 0 -0.003311 3.587864 0.221210 24 1 0 -0.514313 3.766205 -1.465544 25 1 0 0.336559 -0.881294 -0.950619 26 1 0 1.509891 1.031284 0.218272 27 1 0 -2.332666 2.139373 -1.351590 28 1 0 -1.691964 -0.277812 -1.799717 29 1 0 -4.134248 0.253144 -0.115962 30 1 0 -1.148073 -0.715916 2.397332 31 1 0 -4.731666 -1.996724 -0.877650 32 1 0 -2.535296 -4.461394 0.027495 33 1 0 -3.814252 -4.157554 -1.021374 34 1 0 0.409122 -2.222071 0.997211 35 1 0 0.924924 1.673336 -2.385845 36 1 0 -4.976976 0.516592 -2.075954 37 1 0 -3.333409 0.035483 2.761971 38 1 0 2.068794 3.256825 -0.522376 39 1 0 -1.656973 2.764252 2.804579 40 1 0 2.859428 -1.193237 0.512047 41 6 0 3.804499 -0.878107 0.078671 42 17 0 3.512676 -0.508276 -1.627635 43 17 0 4.346576 0.568782 0.944030 44 17 0 4.971405 -2.192750 0.248969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2504774 0.1154274 0.1017112 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3378.5254698987 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3378.4804221788 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68998 LenP2D= 141437. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.73D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 0.004308 0.000942 0.002873 Ang= 0.60 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26569728. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2952. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2952 2484. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2952. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 888 635. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95279262 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68998 LenP2D= 141437. 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 0.000109802 0.000028930 0.000014024 2 6 -0.000038286 -0.000066900 0.000110016 3 6 0.000039391 -0.000036673 -0.000019080 4 6 -0.000058450 0.000135740 -0.000136120 5 6 0.000052291 -0.000351132 0.000156152 6 6 0.000127706 -0.000069546 0.000022319 7 6 0.000012380 0.000089531 0.000028615 8 6 0.000004871 -0.000017006 -0.000016231 9 6 0.000052280 -0.000054735 0.000025181 10 6 -0.000112519 0.000024468 -0.000043140 11 6 0.000040959 0.000006716 0.000000836 12 7 0.000014549 -0.000035579 0.000062656 13 7 -0.000047221 -0.000103878 0.000018813 14 7 -0.000047515 -0.000008972 0.000011653 15 8 0.000001111 0.000043995 -0.000059940 16 8 -0.000007613 0.000059599 -0.000030653 17 8 -0.000006080 -0.000030222 -0.000021292 18 8 -0.000194640 0.000262478 -0.000136627 19 8 -0.000049131 0.000067539 -0.000053869 20 8 0.000004585 -0.000011070 -0.000023116 21 8 0.000010086 -0.000003138 0.000017935 22 8 -0.000035427 0.000039043 -0.000005230 23 1 0.000008786 0.000007615 -0.000000568 24 1 -0.000005347 -0.000007556 0.000020435 25 1 -0.000034812 0.000049619 0.000010952 26 1 -0.000037248 -0.000074733 0.000000776 27 1 -0.000005155 0.000007821 -0.000008537 28 1 0.000005269 0.000005721 -0.000011750 29 1 0.000015588 0.000021808 0.000040301 30 1 0.000014529 -0.000005056 0.000032322 31 1 -0.000013278 0.000016552 -0.000020470 32 1 0.000009122 0.000017943 0.000002477 33 1 0.000014114 -0.000005812 -0.000020443 34 1 0.000135695 0.000009686 -0.000032160 35 1 0.000000177 -0.000011340 0.000030675 36 1 -0.000014192 0.000009443 0.000015615 37 1 0.000000761 -0.000009364 -0.000005139 38 1 0.000014878 -0.000043680 0.000063537 39 1 -0.000005566 -0.000004067 -0.000013979 40 1 -0.000067254 -0.000137383 0.000179296 41 6 0.000127014 -0.000096602 -0.000176785 42 17 -0.000021704 0.000237876 0.000128066 43 17 0.000165920 -0.000034620 0.000185352 44 17 -0.000180427 0.000076938 -0.000342875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351132 RMS 0.000082636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379621 RMS 0.000062307 Search for a local minimum. Step number 22 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 21 22 DE= -7.86D-05 DEPred=-5.92D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.5923D-01 4.8271D-01 Trust test= 1.33D+00 RLast= 1.61D-01 DXMaxT set to 4.59D-01 ITU= 1 -1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00123 0.00390 0.00541 0.00650 0.00986 Eigenvalues --- 0.01090 0.01256 0.01405 0.01433 0.01552 Eigenvalues --- 0.01588 0.01616 0.01626 0.01652 0.01834 Eigenvalues --- 0.01957 0.02127 0.02204 0.02292 0.02491 Eigenvalues --- 0.02875 0.03090 0.03154 0.03731 0.04158 Eigenvalues --- 0.04365 0.04480 0.04549 0.04822 0.04886 Eigenvalues --- 0.04944 0.05117 0.05196 0.05359 0.05494 Eigenvalues --- 0.05621 0.05790 0.05907 0.05956 0.06161 Eigenvalues --- 0.06259 0.06269 0.06554 0.06839 0.07068 Eigenvalues --- 0.07550 0.07714 0.07994 0.08184 0.08890 Eigenvalues --- 0.09038 0.09925 0.10073 0.10424 0.11123 Eigenvalues --- 0.11381 0.11503 0.11752 0.12074 0.12697 Eigenvalues --- 0.13063 0.13847 0.13939 0.15257 0.15368 Eigenvalues --- 0.15978 0.15998 0.16001 0.16003 0.16013 Eigenvalues --- 0.16030 0.16137 0.17217 0.18383 0.18434 Eigenvalues --- 0.21543 0.22227 0.22459 0.24076 0.25027 Eigenvalues --- 0.25147 0.25644 0.26208 0.26632 0.27072 Eigenvalues --- 0.27437 0.27612 0.29519 0.29723 0.29829 Eigenvalues --- 0.30232 0.31450 0.33929 0.34541 0.34627 Eigenvalues --- 0.34644 0.34762 0.34918 0.34969 0.35068 Eigenvalues --- 0.35822 0.36204 0.36572 0.38943 0.39060 Eigenvalues --- 0.40344 0.41213 0.42774 0.44126 0.44331 Eigenvalues --- 0.44702 0.45488 0.46565 0.46648 0.46790 Eigenvalues --- 0.47330 0.48255 0.49476 0.51628 0.54925 Eigenvalues --- 0.55309 0.55809 0.56022 0.56205 0.56333 Eigenvalues --- 0.68803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.07323195D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83634 0.84654 -0.45168 -0.46639 0.04449 RFO-DIIS coefs: 0.22114 0.21812 -0.19182 0.16232 -0.21906 Iteration 1 RMS(Cart)= 0.00920978 RMS(Int)= 0.00009021 Iteration 2 RMS(Cart)= 0.00007838 RMS(Int)= 0.00006230 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58720 0.00002 0.00004 -0.00001 0.00003 2.58723 R2 2.42605 0.00006 0.00003 0.00009 0.00012 2.42617 R3 2.60261 -0.00002 -0.00009 -0.00006 -0.00015 2.60246 R4 2.89096 0.00002 0.00001 -0.00001 -0.00000 2.89096 R5 2.65807 -0.00004 -0.00006 -0.00021 -0.00027 2.65781 R6 2.65713 0.00006 0.00005 0.00014 0.00019 2.65732 R7 2.58123 0.00005 0.00000 0.00010 0.00011 2.58133 R8 2.89236 -0.00005 -0.00002 0.00003 0.00001 2.89237 R9 2.67992 0.00005 0.00002 0.00013 0.00016 2.68008 R10 2.05662 -0.00001 -0.00000 -0.00003 -0.00003 2.05659 R11 2.06055 -0.00001 -0.00003 -0.00001 -0.00004 2.06051 R12 2.91097 -0.00001 -0.00011 0.00028 0.00017 2.91114 R13 2.90239 -0.00001 -0.00014 -0.00023 -0.00037 2.90202 R14 2.90856 -0.00002 -0.00015 0.00015 0.00000 2.90856 R15 2.72206 0.00002 -0.00009 0.00018 0.00009 2.72215 R16 2.88107 -0.00010 0.00005 -0.00022 -0.00017 2.88090 R17 2.66842 -0.00038 -0.00005 -0.00075 -0.00081 2.66761 R18 2.06380 0.00004 0.00002 0.00014 0.00016 2.06396 R19 2.91789 0.00004 0.00009 0.00033 0.00041 2.91831 R20 2.69428 -0.00000 -0.00005 0.00008 0.00003 2.69431 R21 2.05895 0.00005 0.00009 -0.00016 -0.00007 2.05888 R22 2.90305 0.00000 0.00007 0.00004 0.00011 2.90316 R23 2.66149 0.00002 -0.00004 0.00007 0.00004 2.66153 R24 2.88279 0.00003 0.00011 -0.00005 0.00006 2.88284 R25 2.69995 0.00001 -0.00002 0.00005 0.00003 2.69997 R26 2.05713 0.00001 0.00001 0.00002 0.00003 2.05715 R27 2.86592 -0.00007 -0.00016 -0.00006 -0.00022 2.86570 R28 2.06253 -0.00001 -0.00001 0.00000 -0.00000 2.06253 R29 2.73587 0.00006 0.00013 0.00014 0.00027 2.73614 R30 2.66389 -0.00000 -0.00015 0.00006 -0.00009 2.66380 R31 2.06049 -0.00005 -0.00001 -0.00007 -0.00008 2.06041 R32 2.65464 -0.00000 -0.00004 0.00001 -0.00003 2.65461 R33 2.06372 0.00002 0.00006 -0.00003 0.00004 2.06376 R34 1.89948 0.00000 0.00001 0.00002 0.00004 1.89952 R35 1.90097 -0.00001 -0.00002 -0.00000 -0.00002 1.90095 R36 1.90197 -0.00000 -0.00001 -0.00000 -0.00001 1.90196 R37 1.81573 0.00001 0.00000 0.00001 0.00002 1.81575 R38 1.82101 0.00012 0.00015 0.00024 0.00039 1.82141 R39 3.95580 -0.00003 -0.00648 0.00231 -0.00418 3.95162 R40 1.81940 0.00001 -0.00001 0.00000 -0.00001 1.81940 R41 1.80738 -0.00002 -0.00001 -0.00001 -0.00002 1.80736 R42 1.81127 0.00001 0.00001 0.00000 0.00001 1.81128 R43 1.80877 0.00005 0.00003 0.00002 0.00004 1.80881 R44 2.05301 -0.00017 0.00026 -0.00043 -0.00016 2.05286 R45 3.34509 0.00025 0.00044 0.00046 0.00091 3.34600 R46 3.34657 -0.00020 -0.00053 -0.00042 -0.00095 3.34562 R47 3.33736 -0.00036 -0.00010 -0.00066 -0.00076 3.33660 A1 2.20380 -0.00004 -0.00011 -0.00009 -0.00019 2.20361 A2 1.98966 0.00002 0.00006 0.00009 0.00015 1.98981 A3 2.08963 0.00002 0.00004 0.00001 0.00004 2.08968 A4 1.90301 0.00000 0.00007 0.00004 0.00011 1.90312 A5 1.94605 -0.00001 -0.00014 0.00002 -0.00012 1.94592 A6 1.90530 0.00001 -0.00001 0.00008 0.00007 1.90537 A7 1.92873 0.00000 0.00003 -0.00014 -0.00012 1.92861 A8 1.89701 -0.00001 0.00005 -0.00000 0.00004 1.89705 A9 1.88297 0.00001 0.00001 0.00001 0.00002 1.88299 A10 1.92279 -0.00007 -0.00008 0.00015 0.00007 1.92286 A11 1.94181 -0.00000 -0.00007 0.00007 0.00000 1.94181 A12 1.89143 0.00003 0.00021 -0.00023 -0.00002 1.89142 A13 1.94724 0.00004 -0.00005 0.00030 0.00024 1.94748 A14 1.85887 0.00001 -0.00003 -0.00031 -0.00034 1.85854 A15 1.89883 -0.00000 0.00004 -0.00002 0.00002 1.89885 A16 1.85185 -0.00001 -0.00016 0.00039 0.00023 1.85208 A17 1.86423 -0.00001 0.00034 -0.00039 -0.00005 1.86418 A18 1.89194 -0.00001 -0.00003 -0.00036 -0.00039 1.89154 A19 1.93750 0.00003 -0.00011 0.00036 0.00025 1.93776 A20 1.97914 0.00003 0.00030 0.00009 0.00039 1.97954 A21 1.93314 -0.00004 -0.00033 -0.00012 -0.00045 1.93269 A22 1.90759 0.00002 -0.00010 -0.00019 -0.00030 1.90729 A23 1.94601 0.00011 0.00001 -0.00018 -0.00016 1.94584 A24 1.88433 -0.00001 0.00001 -0.00006 -0.00005 1.88428 A25 1.91855 -0.00013 0.00005 0.00053 0.00057 1.91912 A26 1.88969 0.00000 0.00001 -0.00045 -0.00044 1.88926 A27 1.91652 0.00002 0.00003 0.00032 0.00035 1.91687 A28 1.92271 0.00000 0.00040 -0.00044 -0.00004 1.92267 A29 1.94118 0.00001 -0.00008 0.00039 0.00031 1.94149 A30 1.92206 -0.00001 -0.00001 -0.00009 -0.00010 1.92197 A31 1.88572 0.00001 -0.00023 0.00008 -0.00015 1.88557 A32 1.93918 -0.00000 0.00020 0.00012 0.00031 1.93949 A33 1.85179 -0.00001 -0.00032 -0.00002 -0.00034 1.85144 A34 1.94905 -0.00006 -0.00033 0.00011 -0.00022 1.94883 A35 1.94714 0.00007 0.00013 -0.00016 -0.00003 1.94711 A36 1.89306 -0.00003 -0.00003 -0.00004 -0.00006 1.89300 A37 1.83639 -0.00002 -0.00017 0.00005 -0.00012 1.83627 A38 1.94256 0.00006 0.00035 0.00014 0.00050 1.94305 A39 1.89517 -0.00001 0.00006 -0.00011 -0.00005 1.89512 A40 1.91620 -0.00002 0.00009 -0.00032 -0.00023 1.91597 A41 1.88480 0.00001 -0.00009 0.00027 0.00018 1.88499 A42 1.93166 -0.00000 0.00006 -0.00014 -0.00008 1.93157 A43 1.93899 0.00000 0.00003 0.00008 0.00012 1.93911 A44 1.93602 0.00002 0.00002 0.00002 0.00004 1.93607 A45 1.85487 -0.00001 -0.00012 0.00011 -0.00002 1.85486 A46 1.90816 -0.00001 0.00010 -0.00023 -0.00013 1.90803 A47 1.95512 0.00001 -0.00016 0.00017 0.00002 1.95514 A48 1.87989 0.00001 0.00005 0.00005 0.00011 1.88000 A49 1.99329 -0.00001 -0.00014 0.00034 0.00020 1.99350 A50 1.87560 0.00001 0.00008 -0.00017 -0.00009 1.87552 A51 1.84579 -0.00001 0.00008 -0.00020 -0.00012 1.84567 A52 1.88105 -0.00000 0.00006 -0.00016 -0.00010 1.88095 A53 1.88495 -0.00001 -0.00018 0.00020 0.00003 1.88498 A54 1.93748 0.00001 0.00010 0.00002 0.00012 1.93759 A55 1.92272 0.00002 0.00006 -0.00001 0.00005 1.92278 A56 1.92341 -0.00002 -0.00002 -0.00021 -0.00023 1.92318 A57 1.91367 0.00000 -0.00002 0.00016 0.00014 1.91382 A58 1.87452 -0.00001 -0.00001 -0.00002 -0.00003 1.87449 A59 1.95160 0.00002 -0.00001 0.00012 0.00011 1.95171 A60 1.87471 0.00000 0.00010 0.00001 0.00011 1.87483 A61 1.92987 -0.00000 -0.00035 0.00036 0.00002 1.92989 A62 1.89777 -0.00001 0.00004 -0.00022 -0.00018 1.89758 A63 1.93309 -0.00001 0.00023 -0.00027 -0.00004 1.93305 A64 2.15014 0.00002 -0.00001 0.00011 0.00010 2.15024 A65 2.02800 0.00001 0.00005 -0.00007 -0.00002 2.02798 A66 2.02630 -0.00004 -0.00016 -0.00014 -0.00030 2.02600 A67 2.03820 -0.00001 -0.00005 0.00000 -0.00005 2.03816 A68 1.97238 0.00001 0.00015 0.00011 0.00026 1.97264 A69 2.02665 0.00001 0.00017 -0.00004 0.00014 2.02679 A70 1.97868 -0.00001 0.00013 -0.00005 0.00008 1.97876 A71 1.96151 -0.00000 0.00012 -0.00001 0.00011 1.96162 A72 1.97284 -0.00001 -0.00009 0.00006 -0.00003 1.97282 A73 1.89507 0.00002 0.00005 -0.00001 0.00005 1.89512 A74 1.84270 0.00015 -0.00039 -0.00025 -0.00075 1.84195 A75 1.89553 -0.00032 0.00674 0.00067 0.00738 1.90291 A76 2.08586 0.00013 -0.00013 -0.00027 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0.00029 -0.96377 D62 -0.95185 -0.00001 -0.00026 0.00019 -0.00006 -0.95192 D63 1.18187 0.00002 -0.00049 0.00055 0.00006 1.18193 D64 -2.97541 0.00000 -0.00039 0.00030 -0.00009 -2.97550 D65 3.11639 -0.00004 -0.00032 -0.00011 -0.00043 3.11597 D66 -1.03307 -0.00002 -0.00055 0.00025 -0.00030 -1.03337 D67 1.09284 -0.00003 -0.00046 0.00000 -0.00046 1.09238 D68 -2.58930 0.00000 0.00023 0.00005 0.00029 -2.58901 D69 -0.53778 0.00001 0.00019 0.00036 0.00056 -0.53722 D70 1.65397 0.00004 0.00002 0.00081 0.00084 1.65481 D71 -1.11448 -0.00001 0.00003 -0.00003 -0.00000 -1.11448 D72 0.97594 0.00001 -0.00004 0.00002 -0.00002 0.97593 D73 3.02375 -0.00001 -0.00049 0.00018 -0.00031 3.02344 D74 3.02757 -0.00007 0.00005 -0.00003 0.00002 3.02759 D75 -1.16520 -0.00005 -0.00002 0.00003 0.00001 -1.16519 D76 0.88261 -0.00007 -0.00046 0.00018 -0.00028 0.88233 D77 0.93401 -0.00002 -0.00002 -0.00046 -0.00047 0.93354 D78 3.02444 0.00000 -0.00008 -0.00040 -0.00049 3.02395 D79 -1.21094 -0.00001 -0.00053 -0.00025 -0.00078 -1.21172 D80 0.77448 -0.00000 -0.00559 -0.00040 -0.00590 0.76858 D81 3.03126 0.00005 -0.00139 -0.00048 -0.00196 3.02931 D82 2.89278 0.00000 -0.00567 -0.00040 -0.00600 2.88679 D83 -1.13362 0.00005 -0.00148 -0.00048 -0.00205 -1.13567 D84 -1.31322 -0.00007 -0.00562 -0.00043 -0.00597 -1.31919 D85 0.94356 -0.00001 -0.00142 -0.00051 -0.00202 0.94154 D86 -3.08820 0.00005 -0.00051 0.00063 0.00011 -3.08809 D87 1.07974 0.00002 -0.00038 0.00073 0.00035 1.08009 D88 -0.96970 0.00001 -0.00053 0.00076 0.00023 -0.96947 D89 1.07127 0.00003 -0.00052 0.00037 -0.00015 1.07112 D90 -1.04398 -0.00000 -0.00038 0.00047 0.00009 -1.04389 D91 -3.09341 -0.00001 -0.00053 0.00050 -0.00004 -3.09345 D92 -0.95331 0.00004 -0.00011 0.00029 0.00018 -0.95314 D93 -3.06856 0.00001 0.00002 0.00039 0.00041 -3.06815 D94 1.16519 0.00000 -0.00013 0.00042 0.00029 1.16548 D95 -1.04206 0.00001 -0.00015 0.00046 0.00031 -1.04175 D96 1.07020 0.00003 0.00016 0.00020 0.00036 1.07056 D97 -3.13214 0.00002 0.00010 0.00036 0.00046 -3.13168 D98 3.08162 0.00004 0.00090 -0.00082 0.00009 3.08171 D99 -1.08503 0.00004 0.00094 -0.00074 0.00021 -1.08483 D100 0.93860 0.00003 0.00078 -0.00053 0.00025 0.93885 D101 -1.08507 -0.00001 0.00047 -0.00074 -0.00027 -1.08534 D102 1.03146 -0.00001 0.00051 -0.00067 -0.00015 1.03131 D103 3.05510 -0.00002 0.00034 -0.00046 -0.00011 3.05499 D104 0.99626 0.00004 0.00082 -0.00061 0.00022 0.99647 D105 3.11279 0.00004 0.00086 -0.00053 0.00033 3.11312 D106 -1.14676 0.00003 0.00069 -0.00032 0.00037 -1.14639 D107 0.66452 -0.00002 -0.00121 0.00050 -0.00071 0.66381 D108 -1.48634 0.00004 -0.00101 0.00029 -0.00071 -1.48705 D109 2.78341 0.00003 -0.00103 0.00022 -0.00081 2.78260 D110 1.13424 0.00002 0.00015 0.00011 0.00026 1.13450 D111 -2.94296 0.00002 -0.00008 0.00042 0.00033 -2.94263 D112 -0.90142 0.00001 -0.00001 0.00026 0.00025 -0.90118 D113 -0.94940 0.00002 0.00018 -0.00007 0.00011 -0.94930 D114 1.25659 0.00002 -0.00006 0.00024 0.00018 1.25677 D115 -2.98506 0.00001 0.00001 0.00008 0.00009 -2.98497 D116 -3.00851 0.00001 0.00030 -0.00027 0.00003 -3.00849 D117 -0.80253 0.00002 0.00006 0.00004 0.00010 -0.80242 D118 1.23901 0.00000 0.00013 -0.00012 0.00002 1.23903 D119 -1.05583 0.00001 -0.00019 0.00031 0.00012 -1.05571 D120 1.04648 -0.00001 -0.00011 0.00014 0.00003 1.04650 D121 -3.12905 0.00002 -0.00015 0.00028 0.00013 -3.12892 D122 -0.78583 0.00001 -0.00005 -0.00007 -0.00011 -0.78595 D123 -2.86275 -0.00000 -0.00005 -0.00008 -0.00014 -2.86289 D124 1.32204 -0.00000 0.00002 -0.00041 -0.00040 1.32164 D125 -2.96714 0.00001 0.00006 -0.00018 -0.00012 -2.96726 D126 1.23912 0.00000 0.00005 -0.00019 -0.00014 1.23898 D127 -0.85927 0.00000 0.00012 -0.00053 -0.00040 -0.85967 D128 1.25739 0.00002 -0.00002 -0.00003 -0.00005 1.25735 D129 -0.81952 0.00000 -0.00002 -0.00005 -0.00007 -0.81959 D130 -2.91792 0.00000 0.00005 -0.00038 -0.00033 -2.91824 D131 0.40646 0.00000 0.00032 0.00037 0.00069 0.40716 D132 3.11548 0.00001 0.00004 0.00007 0.00011 3.11559 D133 2.45912 -0.00000 0.00018 0.00052 0.00070 2.45981 D134 -1.11505 -0.00000 -0.00011 0.00022 0.00011 -1.11494 D135 -1.71020 -0.00000 0.00018 0.00057 0.00076 -1.70945 D136 0.99881 -0.00000 -0.00010 0.00027 0.00017 0.99898 D137 -2.62158 -0.00000 -0.00088 0.00003 -0.00085 -2.62243 D138 1.61136 -0.00000 -0.00088 0.00011 -0.00078 1.61059 D139 -0.50831 0.00001 -0.00088 0.00027 -0.00061 -0.50892 D140 -0.93237 -0.00001 0.00004 -0.00020 -0.00016 -0.93253 D141 -3.02026 -0.00001 0.00029 -0.00050 -0.00021 -3.02047 D142 1.15795 0.00001 0.00031 -0.00028 0.00003 1.15799 D143 -0.45586 -0.00003 0.01667 -0.00054 0.01581 -0.44005 D144 1.54078 0.00007 0.01962 -0.00045 0.01895 1.55973 D145 -2.55037 -0.00011 0.01699 0.00047 0.01772 -2.53265 D146 1.61751 -0.00006 0.02178 -0.00031 0.02132 1.63883 D147 -2.66904 0.00005 0.02474 -0.00022 0.02446 -2.64457 D148 -0.47699 -0.00014 0.02211 0.00070 0.02323 -0.45376 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.080535 0.001800 NO RMS Displacement 0.009203 0.001200 NO Predicted change in Energy=-1.172915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989968 0.123330 0.759321 2 6 0 -0.758480 -1.344057 -1.244143 3 6 0 -3.341074 0.834531 -0.408249 4 6 0 0.762029 -0.477206 0.503497 5 6 0 -0.363418 -0.743256 1.521215 6 6 0 -1.709657 -0.692726 0.807623 7 6 0 -1.963842 0.724957 0.250453 8 6 0 -0.833350 0.969316 -0.760709 9 6 0 0.514276 0.935010 -0.046576 10 6 0 1.676010 1.430098 -0.886169 11 6 0 0.618501 -1.534830 -0.605467 12 7 0 2.898758 1.119169 -0.175790 13 7 0 2.026929 -0.614819 1.178868 14 7 0 4.262460 -0.070724 1.248899 15 8 0 -1.750679 -1.609706 -0.283375 16 8 0 -0.910370 -0.045956 -1.763035 17 8 0 -0.900585 -2.227684 -2.276091 18 8 0 -0.201362 -1.993496 2.156324 19 8 0 -1.876225 1.697560 1.265351 20 8 0 1.542105 2.825378 -1.035510 21 8 0 1.653164 -1.406503 -1.546929 22 8 0 -4.355128 0.875549 0.582409 23 1 0 -3.505486 0.024398 -1.116099 24 1 0 -3.391906 1.783658 -0.942567 25 1 0 -0.340551 0.055983 2.265258 26 1 0 -2.505557 -0.996169 1.486960 27 1 0 -0.976592 1.917747 -1.275500 28 1 0 0.451716 1.616405 0.803738 29 1 0 1.679706 0.954937 -1.867500 30 1 0 0.632210 -2.526438 -0.148092 31 1 0 3.754746 1.375009 -0.636464 32 1 0 4.288259 -0.684981 2.045102 33 1 0 4.823819 0.756624 1.364495 34 1 0 0.734599 -2.050368 2.379356 35 1 0 -2.744214 1.733552 1.680383 36 1 0 1.926176 3.090725 -1.870261 37 1 0 1.466067 -2.005926 -2.271075 38 1 0 -4.606673 -0.017140 0.819103 39 1 0 -1.699360 -2.005445 -2.761694 40 1 0 -1.633411 -2.180713 3.668581 41 6 0 -2.493179 -2.024418 4.313929 42 17 0 -2.695141 -0.278140 4.525695 43 17 0 -3.910461 -2.722744 3.515141 44 17 0 -2.188349 -2.816985 5.861976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496438 0.000000 3 C 6.476969 3.480626 0.000000 4 C 2.321594 2.473383 4.403112 0.000000 5 C 3.546357 2.857313 3.883127 1.540508 0.000000 6 C 4.770194 2.353447 2.544087 2.499635 1.524508 7 C 5.016087 2.822681 1.530576 2.989916 2.516315 8 C 4.200470 2.364531 2.535957 2.497174 2.891525 9 C 2.727150 2.871971 3.873581 1.535681 2.458636 10 C 2.478258 3.708210 5.074864 2.530679 3.831218 11 C 3.199374 1.529830 4.618550 1.539145 2.472555 12 N 1.369104 4.536986 6.250645 2.752354 4.121922 13 N 1.283872 3.763147 5.782302 1.440498 2.418151 14 N 1.377164 5.748607 7.834499 3.601926 4.682436 15 O 5.154063 1.406451 2.918774 2.866256 2.435523 16 O 4.647965 1.406195 2.918737 2.849572 3.401717 17 O 5.466023 1.365982 4.338431 3.681653 4.112372 18 O 4.076415 3.506469 4.942931 2.441126 1.411640 19 O 5.139465 4.098579 2.385695 3.502915 2.882991 20 O 3.552293 4.766593 5.310591 3.726140 4.785709 21 O 3.073472 2.431379 5.591175 2.421148 3.730952 22 O 7.385632 4.604217 1.418235 5.293531 4.408587 23 H 6.761502 3.071661 1.088301 4.591991 4.173405 24 H 6.810391 4.099815 1.090377 4.945481 4.650511 25 H 3.655781 3.801404 4.093521 2.145641 1.092202 26 H 5.655398 3.260710 2.764302 3.451614 2.157289 27 H 4.805624 3.269238 2.741580 3.453032 3.908776 28 H 2.945160 3.797726 4.057770 2.137673 2.597540 29 H 3.050991 3.408621 5.229928 2.918012 4.305996 30 H 3.661106 2.129171 5.210641 2.154246 2.637726 31 H 2.024797 5.303942 7.120033 3.699536 5.109002 32 H 1.998039 6.059958 8.156873 3.854091 4.681448 33 H 2.032316 6.509986 8.355488 4.331489 5.402002 34 H 3.526495 3.982199 5.718784 2.448354 1.910651 35 H 6.026775 4.686968 2.350929 4.308858 3.439201 36 H 4.105093 5.221752 5.913697 4.440731 5.607473 37 H 4.004910 2.537965 5.886164 3.245135 4.395772 38 H 7.598175 4.563582 1.957927 5.397614 4.361814 39 H 6.238512 1.904114 4.037250 4.365251 4.660597 40 H 5.928578 5.059679 5.350547 4.319471 2.879296 41 C 6.878441 5.862102 5.584933 5.244963 3.738517 42 Cl 6.831340 6.178824 5.098928 5.307516 3.831470 43 Cl 7.956796 5.872525 5.326480 5.995382 4.525001 44 Cl 7.842034 7.396686 7.346976 6.549244 5.145185 6 7 8 9 10 6 C 0.000000 7 C 1.544303 0.000000 8 C 2.447440 1.536285 0.000000 9 C 2.885317 2.504678 1.525535 0.000000 10 C 4.340282 3.877841 2.554398 1.516461 0.000000 11 C 2.850663 3.536626 2.898744 2.534429 3.160366 12 N 5.048519 4.897137 3.780637 2.395071 1.447904 13 N 3.755791 4.310824 3.801663 2.488334 2.927321 14 N 6.020614 6.355851 5.575616 4.091289 3.674331 15 O 1.425767 2.404383 2.778614 3.414919 4.620169 16 O 2.768655 2.399633 1.428764 2.436830 3.104350 17 O 3.538360 4.028898 3.538603 4.120097 4.685092 18 O 2.405400 3.758812 4.205561 3.733772 4.949978 19 O 2.439411 1.408422 2.392247 2.831454 4.161604 20 O 5.133045 4.284522 3.027089 2.368103 1.409624 21 O 4.166768 4.566884 3.527805 3.005130 2.912632 22 O 3.083622 2.418910 3.770368 4.910219 6.232084 23 H 2.727632 2.175986 2.856481 4.258119 5.373710 24 H 3.467795 2.140914 2.691177 4.096493 5.080547 25 H 2.135348 2.672459 3.198985 2.616867 3.985750 26 H 1.089510 2.187391 3.422195 3.898791 5.385537 27 H 3.419262 2.173923 1.088599 2.167651 2.725009 28 H 3.162851 2.633576 2.125468 1.091443 2.095088 29 H 4.621565 4.220670 2.746024 2.162033 1.090322 30 H 3.124137 4.179700 3.839722 3.464944 4.157938 31 H 6.018356 5.823353 4.607673 3.322983 2.094405 32 H 6.124248 6.655634 6.069610 4.608953 4.459793 33 H 6.715432 6.878549 6.046924 4.538183 3.927819 34 H 3.207479 4.417718 4.630007 3.853073 4.864519 35 H 2.778281 1.915972 3.192866 3.773303 5.120318 36 H 5.891081 5.022601 3.653281 3.156960 1.946459 37 H 4.613902 5.057676 4.052232 3.808333 3.710565 38 H 2.974769 2.803325 4.207953 5.280162 6.668925 39 H 3.803072 4.074072 3.688240 4.573655 5.168526 40 H 3.225678 4.498411 5.493759 5.303082 6.688495 41 C 3.831644 4.934684 6.121228 6.067702 7.507119 42 Cl 3.868736 4.451820 5.741818 5.716446 7.163331 43 Cl 4.036727 5.131682 6.432948 6.755982 8.235671 44 Cl 5.503463 6.639650 7.748035 7.502842 8.860499 11 12 13 14 15 11 C 0.000000 12 N 3.525323 0.000000 13 N 2.452333 2.366833 0.000000 14 N 4.342893 2.303317 2.301857 0.000000 15 O 2.392146 5.392179 4.171124 6.393291 0.000000 16 O 2.427788 4.287927 4.195965 5.985862 2.311023 17 O 2.361918 5.481578 4.807121 6.613250 2.252882 18 O 2.917197 4.973749 2.796686 4.944308 2.915442 19 O 4.491321 5.021144 4.537531 6.388314 3.654083 20 O 4.477655 2.343240 4.119888 4.583259 5.574774 21 O 1.404758 3.132179 2.862942 4.050851 3.636482 22 O 5.653137 7.297470 6.580852 8.694968 3.702597 23 H 4.438378 6.564833 6.023544 8.120545 2.538321 24 H 5.216259 6.371965 6.294200 8.174997 3.826627 25 H 3.419287 4.193113 2.689829 4.715586 3.355370 26 H 3.798439 6.037052 4.558922 6.835143 2.019988 27 H 3.861807 4.106753 4.632380 6.146078 3.745190 28 H 3.456002 2.682299 2.756878 4.191222 4.054645 29 H 2.986273 2.091636 3.444569 4.175469 4.566661 30 H 1.092093 4.292838 2.712997 4.600091 2.556728 31 H 4.278335 1.005182 3.200031 2.429508 6.272392 32 H 4.605962 3.180886 2.422581 1.005941 6.538019 33 H 5.178437 2.491943 3.120562 1.006475 7.179068 34 H 3.031242 4.610674 2.274223 4.200325 3.668913 35 H 5.216827 5.972100 5.341364 7.248109 4.002603 36 H 4.970460 2.775641 4.799833 5.018182 6.175072 37 H 1.927317 4.026045 3.761894 4.894388 3.802025 38 H 5.624520 7.655880 6.670182 8.879703 3.450859 39 H 3.200512 6.131296 5.598848 7.441189 2.510241 40 H 4.873988 6.797717 4.695613 6.713287 3.994716 41 C 5.841464 7.688478 5.678640 7.671375 4.675307 42 Cl 6.236049 7.439632 5.797633 7.693414 5.078604 43 Cl 6.237150 8.645734 6.719682 8.886265 4.509128 44 Cl 7.165901 8.821937 6.674549 8.392578 6.278089 16 17 18 19 20 16 O 0.000000 17 O 2.241262 0.000000 18 O 4.433619 4.493335 0.000000 19 O 3.625444 5.375986 4.150048 0.000000 20 O 3.845580 5.747974 6.037303 4.272109 0.000000 21 O 2.910240 2.779865 4.183050 5.477291 4.264117 22 O 4.268095 5.452975 5.287949 2.699458 6.418478 23 H 2.675462 3.633587 5.069308 3.335456 5.773228 24 H 3.190403 4.906712 5.835203 2.679478 5.043638 25 H 4.069672 5.113964 2.057087 2.460261 4.702022 26 H 3.742992 4.272367 2.598466 2.775129 6.111517 27 H 2.024403 4.265156 5.260819 2.704394 2.687977 28 H 3.347693 5.107943 3.909908 2.374654 2.456298 29 H 2.778704 4.117515 5.331307 4.796967 2.051752 30 H 3.337721 2.639526 2.507828 5.111969 5.500669 31 H 5.005159 6.110637 5.898922 5.952208 2.675554 32 H 6.475802 6.926525 4.677743 6.654727 5.417947 33 H 6.580768 7.411395 5.782958 6.766519 4.561733 34 H 4.887023 4.937455 0.963847 4.701528 6.007185 35 H 4.287979 5.894408 4.536905 0.962784 5.190443 36 H 4.230397 6.036617 6.825622 5.121643 0.956414 37 H 3.122025 2.377024 4.730997 6.114984 4.987374 38 H 4.508982 5.310538 5.010081 3.254947 7.023317 39 H 2.336540 0.960854 5.141112 5.473629 6.068249 40 H 5.880682 5.989856 2.091109 4.568968 7.567914 41 C 6.584002 6.782775 3.147800 4.850524 8.271671 42 Cl 6.541211 7.299688 3.843865 3.899212 7.649384 43 Cl 6.635125 6.545442 4.016915 5.360854 9.012245 44 Cl 8.212954 8.260372 4.284636 6.450387 9.660635 21 22 23 24 25 21 O 0.000000 22 O 6.770628 0.000000 23 H 5.370731 2.081173 0.000000 24 H 5.999592 2.019408 1.771443 0.000000 25 H 4.543846 4.429503 4.631564 4.752448 0.000000 26 H 5.164089 2.782526 2.969399 3.796795 2.529826 27 H 4.247343 3.994059 3.163145 2.441837 4.050639 28 H 4.013363 4.868635 4.677575 4.225043 2.280053 29 H 2.383248 6.513646 5.321346 5.221449 4.687136 30 H 2.062364 6.081175 4.956241 5.949926 3.665982 31 H 3.603110 8.216153 7.400349 7.164868 5.189535 32 H 4.512983 8.904093 8.440313 8.602633 4.692908 33 H 4.817527 9.212973 8.721630 8.595084 5.288950 34 H 4.083386 6.139652 5.873770 6.539340 2.367632 35 H 6.293840 2.129967 3.364678 2.702200 2.988965 36 H 4.517094 7.097702 6.282839 5.554371 5.608050 37 H 0.958488 7.094475 5.492952 6.302839 5.300344 38 H 6.834764 0.957180 2.226960 2.796787 4.505164 39 H 3.615771 5.151335 3.176528 4.531140 5.600543 40 H 6.213093 5.125713 5.591095 6.330184 2.940002 41 C 7.205806 5.079459 5.891318 6.552855 3.627524 42 Cl 7.553656 4.431260 5.707717 5.885438 3.281053 43 Cl 7.636162 4.663299 5.399924 6.359852 4.693377 44 Cl 8.463956 6.797320 7.648649 8.301582 4.960311 26 27 28 29 30 26 H 0.000000 27 H 4.296489 0.000000 28 H 4.004721 2.540492 0.000000 29 H 5.707507 2.886760 3.013472 0.000000 30 H 3.854958 4.859020 4.254610 4.021640 0.000000 31 H 7.023019 4.805048 3.611435 2.449021 5.020959 32 H 6.823804 6.746795 4.642890 4.980195 4.644111 33 H 7.537044 6.477850 4.490986 4.513377 5.534981 34 H 3.522259 5.659689 4.000977 5.287804 2.573931 35 H 2.746952 3.449009 3.316052 5.724054 5.735075 36 H 6.900281 3.186797 3.390859 2.149964 6.016040 37 H 5.560236 4.727891 4.858463 2.995868 2.339510 38 H 2.412306 4.616128 5.315638 6.905167 5.888798 39 H 4.440681 4.257065 5.518806 4.580560 3.540984 40 H 2.631207 6.455441 5.193571 7.173371 4.451916 41 C 3.008190 7.005884 5.852302 8.031164 5.470805 42 Cl 3.128165 6.436551 5.229242 7.844279 6.162012 43 Cl 3.011368 7.286425 6.723727 8.587674 5.838978 44 Cl 4.749395 8.650410 7.225694 9.430485 6.645366 31 32 33 34 35 31 H 0.000000 32 H 3.423301 0.000000 33 H 2.351415 1.681748 0.000000 34 H 5.472629 3.821585 5.062694 0.000000 35 H 6.908895 7.445671 7.637362 5.187364 0.000000 36 H 2.794568 5.930048 4.930316 6.775687 6.021755 37 H 4.397809 5.323443 5.667764 4.707816 6.879258 38 H 8.600587 9.003828 9.477887 5.924321 2.697310 39 H 6.759537 7.791052 8.197947 5.688283 5.899480 40 H 7.759434 6.319738 7.458726 2.699363 4.528607 41 C 8.665971 7.275271 8.364916 3.763216 4.595750 42 Cl 8.425071 7.422044 8.221842 4.417088 3.484984 43 Cl 9.632383 8.575110 9.644632 4.828941 4.958331 44 Cl 9.753098 7.814117 9.064685 4.610853 6.205005 36 37 38 39 40 36 H 0.000000 37 H 5.133050 0.000000 38 H 7.718136 7.098073 0.000000 39 H 6.317445 3.203223 5.022741 0.000000 40 H 8.434304 6.702002 4.651973 6.433001 0.000000 41 C 9.161855 7.683635 4.550805 7.120038 1.086325 42 Cl 8.579864 8.154567 4.178624 7.555209 2.341302 43 Cl 9.842018 7.931026 3.882476 6.693440 2.345698 44 Cl 10.564935 8.953160 6.254437 8.675562 2.350272 41 42 43 44 41 C 0.000000 42 Cl 1.770627 0.000000 43 Cl 1.770427 2.911067 0.000000 44 Cl 1.765653 2.913455 2.912419 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.852811 -2.525668 -0.293255 2 6 0 -1.412141 1.258120 1.662602 3 6 0 0.105781 3.215250 -0.782866 4 6 0 -1.427245 -0.778619 0.259360 5 6 0 0.087033 -0.574538 0.063202 6 6 0 0.421661 0.903316 0.230821 7 6 0 -0.267947 1.733776 -0.873557 8 6 0 -1.773789 1.517274 -0.659694 9 6 0 -2.114167 0.041465 -0.842419 10 6 0 -3.600360 -0.248672 -0.924306 11 6 0 -1.773500 -0.228397 1.654469 12 7 0 -3.774741 -1.684417 -0.856096 13 7 0 -1.709035 -2.189226 0.183099 14 7 0 -3.251740 -3.842928 -0.245710 15 8 0 -0.022413 1.393418 1.493916 16 8 0 -2.100915 1.961280 0.658341 17 8 0 -1.761487 1.798056 2.867731 18 8 0 0.835569 -1.344948 0.979111 19 8 0 0.075119 1.265011 -2.156607 20 8 0 -4.072214 0.240055 -2.159434 21 8 0 -3.132096 -0.437177 1.944252 22 8 0 1.431085 3.414582 -1.246788 23 1 0 -0.025410 3.594059 0.228911 24 1 0 -0.544869 3.775555 -1.454904 25 1 0 0.336834 -0.867958 -0.958762 26 1 0 1.501477 1.047351 0.213935 27 1 0 -2.351962 2.137142 -1.342723 28 1 0 -1.697413 -0.274540 -1.800387 29 1 0 -4.138693 0.234952 -0.108765 30 1 0 -1.139673 -0.722984 2.393600 31 1 0 -4.723496 -2.015825 -0.876691 32 1 0 -2.509553 -4.469592 0.015760 33 1 0 -3.793830 -4.170353 -1.027965 34 1 0 0.417998 -2.213604 0.987601 35 1 0 0.904919 1.694893 -2.388093 36 1 0 -4.988125 0.499125 -2.066064 37 1 0 -3.328585 0.013596 2.766988 38 1 0 2.045755 3.277969 -0.525879 39 1 0 -1.668900 2.752918 2.813820 40 1 0 2.866131 -1.183209 0.506464 41 6 0 3.813677 -0.871992 0.075878 42 17 0 3.525133 -0.472340 -1.624751 43 17 0 4.375830 0.552922 0.963581 44 17 0 4.965368 -2.201969 0.225201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2497474 0.1151948 0.1014313 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3376.2248187866 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3376.1798512322 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68979 LenP2D= 141386. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.73D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002043 -0.000449 -0.001383 Ang= -0.29 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26516187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 5.37D-15 for 2960 2648. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2969 2892. Error on total polarization charges = 0.01176 SCF Done: E(RwB97XD) = -2614.95277732 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68979 LenP2D= 141386. 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 0.000031694 0.000013444 0.000018018 2 6 -0.000023031 -0.000028669 0.000031647 3 6 0.000008624 0.000033023 0.000005712 4 6 -0.000001361 0.000030637 -0.000043578 5 6 -0.000041476 -0.000091093 0.000041318 6 6 0.000050337 -0.000051712 0.000021807 7 6 -0.000038956 0.000026443 0.000046473 8 6 0.000013474 -0.000014776 -0.000009157 9 6 0.000012521 -0.000017120 0.000021854 10 6 -0.000029364 0.000009916 -0.000028053 11 6 0.000021958 0.000005999 -0.000011521 12 7 0.000028670 -0.000005641 0.000019257 13 7 -0.000019170 -0.000034970 -0.000010471 14 7 -0.000030350 -0.000000634 0.000002927 15 8 0.000009594 0.000030942 -0.000015346 16 8 -0.000000581 0.000035175 -0.000007419 17 8 0.000002060 0.000003661 0.000005764 18 8 0.000054455 0.000082418 -0.000092110 19 8 0.000010174 -0.000005592 -0.000046172 20 8 0.000005143 -0.000018546 -0.000001180 21 8 -0.000007235 0.000020332 0.000011817 22 8 -0.000014100 -0.000013682 -0.000017896 23 1 -0.000007140 -0.000007879 0.000008559 24 1 -0.000003146 -0.000002727 0.000001782 25 1 -0.000014354 -0.000000511 0.000024399 26 1 -0.000091235 -0.000076741 0.000104112 27 1 -0.000004666 -0.000003009 -0.000000448 28 1 -0.000003258 0.000000808 -0.000000693 29 1 0.000003978 -0.000004291 0.000002945 30 1 0.000001678 -0.000004337 0.000007057 31 1 -0.000006257 0.000013510 -0.000005409 32 1 0.000004501 0.000009980 -0.000002625 33 1 0.000002021 -0.000007697 -0.000011510 34 1 -0.000002374 -0.000020670 0.000033396 35 1 -0.000012314 -0.000003791 -0.000024202 36 1 -0.000008322 0.000002456 0.000006455 37 1 0.000000520 -0.000001076 0.000000106 38 1 0.000011666 -0.000028054 0.000034891 39 1 0.000000466 -0.000000276 -0.000003058 40 1 -0.000022418 0.000087834 0.000096149 41 6 -0.000020628 -0.000185764 -0.000073967 42 17 0.000052958 -0.000006445 0.000012679 43 17 0.000065516 0.000157484 -0.000157220 44 17 0.000009729 0.000071641 0.000002912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185764 RMS 0.000040213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771201 RMS 0.000084130 Search for a local minimum. Step number 23 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= 1.53D-05 DEPred=-1.17D-05 R=-1.30D+00 Trust test=-1.30D+00 RLast= 5.29D-02 DXMaxT set to 2.30D-01 ITU= -1 1 -1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00142 0.00389 0.00489 0.00626 0.00977 Eigenvalues --- 0.01149 0.01279 0.01399 0.01445 0.01553 Eigenvalues --- 0.01589 0.01619 0.01632 0.01659 0.01838 Eigenvalues --- 0.01948 0.02125 0.02204 0.02285 0.02497 Eigenvalues --- 0.02859 0.03049 0.03123 0.03730 0.04153 Eigenvalues --- 0.04357 0.04475 0.04551 0.04834 0.04887 Eigenvalues --- 0.04937 0.05077 0.05179 0.05356 0.05489 Eigenvalues --- 0.05620 0.05787 0.05904 0.05958 0.06160 Eigenvalues --- 0.06252 0.06270 0.06552 0.06846 0.07068 Eigenvalues --- 0.07547 0.07721 0.08051 0.08179 0.08835 Eigenvalues --- 0.09023 0.09459 0.10052 0.10430 0.11130 Eigenvalues --- 0.11393 0.11507 0.11872 0.11958 0.12767 Eigenvalues --- 0.13278 0.13927 0.13955 0.15289 0.15349 Eigenvalues --- 0.15976 0.15996 0.16002 0.16004 0.16016 Eigenvalues --- 0.16029 0.16101 0.17221 0.18380 0.18541 Eigenvalues --- 0.21709 0.22207 0.22727 0.24117 0.25013 Eigenvalues --- 0.25140 0.25643 0.26176 0.26660 0.27064 Eigenvalues --- 0.27504 0.27691 0.29256 0.29666 0.29857 Eigenvalues --- 0.29902 0.31263 0.33783 0.34520 0.34618 Eigenvalues --- 0.34642 0.34762 0.34916 0.34968 0.35068 Eigenvalues --- 0.35484 0.36188 0.36522 0.38952 0.39067 Eigenvalues --- 0.40311 0.41122 0.42757 0.44159 0.44338 Eigenvalues --- 0.44710 0.45491 0.46558 0.46645 0.46791 Eigenvalues --- 0.46934 0.48256 0.49502 0.51606 0.54925 Eigenvalues --- 0.55308 0.55810 0.55957 0.56207 0.56331 Eigenvalues --- 0.68790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.82810342D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15174 0.63115 0.00000 0.21711 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02288883 RMS(Int)= 0.00051073 Iteration 2 RMS(Cart)= 0.00067203 RMS(Int)= 0.00002473 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58723 0.00001 -0.00003 0.00006 0.00003 2.58726 R2 2.42617 0.00002 -0.00008 0.00002 -0.00006 2.42610 R3 2.60246 -0.00003 0.00007 0.00012 0.00019 2.60266 R4 2.89096 -0.00000 -0.00001 0.00016 0.00015 2.89110 R5 2.65781 0.00001 0.00023 -0.00022 0.00001 2.65782 R6 2.65732 0.00000 -0.00017 0.00020 0.00003 2.65736 R7 2.58133 -0.00000 -0.00011 0.00015 0.00003 2.58137 R8 2.89237 -0.00001 -0.00006 -0.00014 -0.00020 2.89217 R9 2.68008 0.00001 -0.00017 0.00028 0.00011 2.68019 R10 2.05659 0.00000 0.00005 -0.00005 -0.00000 2.05659 R11 2.06051 -0.00000 0.00003 -0.00008 -0.00005 2.06047 R12 2.91114 -0.00002 -0.00014 0.00001 -0.00013 2.91100 R13 2.90202 -0.00001 0.00030 -0.00016 0.00014 2.90216 R14 2.90856 -0.00002 -0.00001 -0.00013 -0.00014 2.90842 R15 2.72215 -0.00001 -0.00010 0.00009 -0.00001 2.72214 R16 2.88090 -0.00005 0.00014 -0.00053 -0.00040 2.88051 R17 2.66761 -0.00024 0.00079 -0.00106 -0.00027 2.66734 R18 2.06396 0.00002 -0.00015 0.00020 0.00005 2.06401 R19 2.91831 -0.00001 -0.00034 0.00016 -0.00019 2.91812 R20 2.69431 -0.00001 -0.00002 0.00001 -0.00001 2.69430 R21 2.05888 0.00015 0.00006 -0.00004 0.00002 2.05890 R22 2.90316 0.00001 -0.00008 -0.00008 -0.00015 2.90300 R23 2.66153 -0.00006 -0.00003 0.00013 0.00010 2.66163 R24 2.88284 0.00006 -0.00005 0.00022 0.00018 2.88302 R25 2.69997 -0.00002 -0.00007 0.00018 0.00011 2.70008 R26 2.05715 -0.00000 -0.00003 0.00006 0.00003 2.05719 R27 2.86570 -0.00001 0.00021 -0.00035 -0.00015 2.86555 R28 2.06253 -0.00000 0.00000 -0.00003 -0.00002 2.06250 R29 2.73614 0.00003 -0.00023 0.00016 -0.00007 2.73607 R30 2.66380 -0.00002 0.00005 0.00009 0.00014 2.66395 R31 2.06041 -0.00000 0.00010 -0.00022 -0.00012 2.06029 R32 2.65461 -0.00001 0.00002 0.00000 0.00002 2.65463 R33 2.06376 0.00001 -0.00004 0.00008 0.00004 2.06379 R34 1.89952 0.00000 -0.00002 -0.00004 -0.00006 1.89946 R35 1.90095 -0.00001 0.00000 0.00002 0.00002 1.90098 R36 1.90196 -0.00001 -0.00002 0.00006 0.00005 1.90201 R37 1.81575 0.00000 -0.00002 0.00003 0.00001 1.81576 R38 1.82141 0.00001 -0.00038 0.00045 0.00008 1.82148 R39 3.95162 -0.00015 -0.00026 0.02580 0.02554 3.97717 R40 1.81940 -0.00000 0.00000 0.00004 0.00004 1.81944 R41 1.80736 -0.00001 0.00001 -0.00005 -0.00004 1.80732 R42 1.81128 0.00000 -0.00001 0.00002 0.00001 1.81129 R43 1.80881 0.00003 -0.00006 0.00020 0.00014 1.80894 R44 2.05286 -0.00021 0.00020 -0.00057 -0.00038 2.05248 R45 3.34600 -0.00001 -0.00104 0.00110 0.00005 3.34605 R46 3.34562 -0.00004 0.00106 -0.00071 0.00035 3.34598 R47 3.33660 -0.00003 0.00077 -0.00188 -0.00111 3.33549 A1 2.20361 -0.00000 0.00016 -0.00015 0.00001 2.20362 A2 1.98981 0.00000 -0.00008 -0.00001 -0.00010 1.98971 A3 2.08968 0.00000 -0.00008 0.00017 0.00009 2.08976 A4 1.90312 0.00000 -0.00004 -0.00020 -0.00024 1.90288 A5 1.94592 -0.00001 0.00004 0.00020 0.00024 1.94616 A6 1.90537 -0.00000 -0.00011 0.00009 -0.00001 1.90535 A7 1.92861 0.00001 0.00014 -0.00027 -0.00013 1.92848 A8 1.89705 0.00000 -0.00002 0.00009 0.00006 1.89711 A9 1.88299 -0.00000 -0.00001 0.00010 0.00008 1.88307 A10 1.92286 -0.00004 0.00007 -0.00093 -0.00085 1.92200 A11 1.94181 -0.00000 0.00000 0.00004 0.00004 1.94185 A12 1.89142 0.00003 -0.00014 0.00072 0.00058 1.89200 A13 1.94748 0.00000 -0.00005 0.00009 0.00004 1.94752 A14 1.85854 0.00002 0.00014 -0.00008 0.00006 1.85860 A15 1.89885 -0.00000 -0.00003 0.00020 0.00016 1.89902 A16 1.85208 -0.00002 -0.00014 -0.00035 -0.00049 1.85159 A17 1.86418 -0.00001 0.00008 0.00010 0.00017 1.86435 A18 1.89154 0.00002 0.00037 -0.00036 0.00001 1.89155 A19 1.93776 0.00000 -0.00035 0.00061 0.00026 1.93802 A20 1.97954 0.00002 -0.00037 0.00049 0.00011 1.97965 A21 1.93269 -0.00001 0.00044 -0.00052 -0.00008 1.93261 A22 1.90729 0.00004 0.00032 -0.00061 -0.00030 1.90700 A23 1.94584 0.00018 0.00013 0.00108 0.00121 1.94705 A24 1.88428 -0.00002 0.00012 -0.00022 -0.00010 1.88418 A25 1.91912 -0.00024 -0.00072 0.00022 -0.00050 1.91863 A26 1.88926 0.00002 0.00053 -0.00079 -0.00026 1.88900 A27 1.91687 0.00002 -0.00034 0.00025 -0.00010 1.91677 A28 1.92267 0.00000 0.00006 0.00050 0.00056 1.92323 A29 1.94149 -0.00000 -0.00034 0.00049 0.00015 1.94165 A30 1.92197 -0.00001 0.00000 0.00026 0.00026 1.92223 A31 1.88557 0.00000 0.00009 0.00002 0.00011 1.88568 A32 1.93949 -0.00000 -0.00022 -0.00021 -0.00042 1.93907 A33 1.85144 0.00001 0.00041 -0.00112 -0.00071 1.85073 A34 1.94883 -0.00004 0.00032 -0.00153 -0.00121 1.94763 A35 1.94711 0.00006 -0.00024 0.00179 0.00155 1.94865 A36 1.89300 -0.00001 0.00009 -0.00028 -0.00019 1.89280 A37 1.83627 -0.00001 0.00012 -0.00043 -0.00030 1.83596 A38 1.94305 0.00003 -0.00047 0.00086 0.00039 1.94344 A39 1.89512 -0.00003 0.00017 -0.00035 -0.00018 1.89494 A40 1.91597 -0.00000 0.00030 -0.00068 -0.00038 1.91558 A41 1.88499 -0.00000 -0.00021 0.00044 0.00023 1.88522 A42 1.93157 -0.00000 0.00006 0.00018 0.00023 1.93181 A43 1.93911 0.00000 -0.00009 -0.00011 -0.00021 1.93890 A44 1.93607 0.00002 -0.00005 0.00019 0.00014 1.93620 A45 1.85486 -0.00001 -0.00002 0.00002 0.00000 1.85486 A46 1.90803 -0.00001 0.00010 0.00024 0.00034 1.90837 A47 1.95514 -0.00000 -0.00014 0.00044 0.00030 1.95544 A48 1.88000 0.00001 -0.00001 -0.00021 -0.00022 1.87978 A49 1.99350 0.00000 -0.00021 -0.00006 -0.00027 1.99322 A50 1.87552 0.00001 0.00008 0.00005 0.00013 1.87565 A51 1.84567 0.00000 0.00020 -0.00051 -0.00031 1.84536 A52 1.88095 0.00001 0.00007 0.00005 0.00012 1.88107 A53 1.88498 -0.00001 -0.00003 -0.00009 -0.00012 1.88486 A54 1.93759 0.00000 -0.00020 0.00051 0.00032 1.93791 A55 1.92278 0.00001 -0.00006 0.00004 -0.00002 1.92276 A56 1.92318 -0.00001 0.00020 -0.00015 0.00004 1.92322 A57 1.91382 0.00001 0.00001 -0.00035 -0.00033 1.91348 A58 1.87449 0.00001 0.00005 -0.00015 -0.00010 1.87439 A59 1.95171 0.00002 -0.00017 0.00032 0.00015 1.95185 A60 1.87483 -0.00002 -0.00006 0.00006 -0.00000 1.87483 A61 1.92989 -0.00002 -0.00007 0.00016 0.00008 1.92997 A62 1.89758 -0.00000 0.00022 -0.00043 -0.00020 1.89738 A63 1.93305 0.00001 0.00005 0.00001 0.00006 1.93311 A64 2.15024 -0.00001 -0.00017 0.00046 0.00029 2.15054 A65 2.02798 0.00001 0.00010 -0.00008 0.00002 2.02800 A66 2.02600 -0.00001 0.00026 -0.00035 -0.00009 2.02591 A67 2.03816 -0.00001 0.00006 -0.00023 -0.00017 2.03799 A68 1.97264 0.00001 -0.00015 -0.00007 -0.00023 1.97242 A69 2.02679 0.00000 -0.00008 0.00001 -0.00007 2.02672 A70 1.97876 -0.00000 -0.00002 -0.00016 -0.00018 1.97858 A71 1.96162 -0.00001 -0.00008 -0.00001 -0.00009 1.96152 A72 1.97282 -0.00000 -0.00001 0.00012 0.00011 1.97293 A73 1.89512 0.00000 -0.00006 0.00013 0.00007 1.89518 A74 1.84195 0.00042 0.00075 -0.00020 0.00061 1.84256 A75 1.90291 -0.00077 -0.00862 -0.00026 -0.00885 1.89406 A76 2.08563 0.00021 0.00063 0.00307 0.00370 2.08933 A77 1.85497 -0.00004 -0.00003 -0.00003 -0.00005 1.85492 A78 1.90597 0.00001 -0.00012 0.00032 0.00020 1.90617 A79 1.88119 -0.00000 -0.00002 -0.00003 -0.00006 1.88114 A80 1.91098 0.00001 -0.00018 0.00023 0.00005 1.91103 A81 1.87887 -0.00012 -0.00190 0.00237 0.00036 1.87923 A82 1.88472 -0.00031 -0.00008 -0.00015 -0.00012 1.88460 A83 1.89613 0.00015 0.00095 -0.00039 0.00060 1.89674 A84 1.93015 0.00007 -0.00110 0.00191 0.00075 1.93090 A85 1.93643 -0.00008 -0.00049 0.00087 0.00023 1.93665 A86 1.93556 0.00027 0.00253 -0.00448 -0.00176 1.93380 A87 2.86790 -0.00062 -0.00005 -0.02550 -0.02558 2.84232 A88 3.23545 -0.00022 -0.00384 0.01596 0.01223 3.24768 D1 -0.06063 -0.00001 0.00063 -0.00027 0.00036 -0.06028 D2 -2.76861 0.00000 0.00004 -0.00025 -0.00020 -2.76882 D3 3.06616 -0.00001 0.00030 0.00001 0.00031 3.06647 D4 0.35818 -0.00000 -0.00028 0.00004 -0.00024 0.35793 D5 0.12063 -0.00001 -0.00013 0.00076 0.00063 0.12126 D6 -3.00539 0.00000 0.00021 0.00046 0.00067 -3.00472 D7 2.96287 -0.00000 0.00083 -0.00064 0.00020 2.96307 D8 0.63255 -0.00001 0.00111 -0.00032 0.00079 0.63335 D9 -0.19246 -0.00001 0.00053 -0.00038 0.00016 -0.19231 D10 -2.52278 -0.00001 0.00081 -0.00006 0.00075 -2.52203 D11 -1.11855 0.00000 0.00004 -0.00007 -0.00003 -1.11858 D12 3.04440 0.00000 0.00021 -0.00036 -0.00015 3.04424 D13 0.92001 -0.00001 0.00029 -0.00061 -0.00032 0.91969 D14 1.01568 0.00001 0.00021 -0.00041 -0.00020 1.01548 D15 -1.10456 0.00001 0.00038 -0.00070 -0.00032 -1.10488 D16 3.05424 0.00000 0.00046 -0.00095 -0.00049 3.05375 D17 3.09441 0.00000 0.00015 -0.00011 0.00004 3.09445 D18 0.97417 0.00000 0.00032 -0.00040 -0.00008 0.97409 D19 -1.15022 -0.00001 0.00040 -0.00065 -0.00025 -1.15046 D20 1.10899 0.00000 0.00047 -0.00039 0.00008 1.10907 D21 -1.03564 0.00001 0.00036 -0.00033 0.00003 -1.03561 D22 -3.09878 0.00000 0.00030 -0.00034 -0.00003 -3.09881 D23 -1.08983 -0.00000 -0.00003 -0.00011 -0.00014 -1.08997 D24 1.02965 -0.00000 0.00004 -0.00041 -0.00037 1.02928 D25 3.10137 0.00000 0.00008 -0.00041 -0.00032 3.10104 D26 -2.97867 0.00000 -0.00005 0.00066 0.00061 -2.97806 D27 1.23051 0.00000 0.00007 0.00079 0.00086 1.23137 D28 -0.86125 -0.00001 -0.00008 0.00101 0.00094 -0.86031 D29 1.29798 -0.00002 -0.00080 -0.00098 -0.00179 1.29620 D30 -2.93589 -0.00002 -0.00060 -0.00135 -0.00195 -2.93783 D31 -0.84939 -0.00002 -0.00048 -0.00088 -0.00135 -0.85075 D32 -0.87131 0.00001 -0.00080 -0.00045 -0.00125 -0.87256 D33 1.17801 0.00001 -0.00060 -0.00082 -0.00141 1.17660 D34 -3.01868 0.00001 -0.00047 -0.00035 -0.00082 -3.01950 D35 -2.95819 -0.00000 -0.00067 -0.00118 -0.00185 -2.96003 D36 -0.90887 -0.00000 -0.00047 -0.00154 -0.00201 -0.91088 D37 1.17762 -0.00001 -0.00035 -0.00107 -0.00142 1.17621 D38 -1.51225 0.00004 -0.00086 0.00442 0.00356 -1.50869 D39 0.65377 0.00001 -0.00083 0.00386 0.00302 0.65679 D40 2.72342 0.00002 -0.00081 0.00410 0.00328 2.72670 D41 1.07392 0.00002 -0.00018 0.00018 0.00000 1.07392 D42 -3.08420 -0.00014 -0.00079 0.00075 -0.00003 -3.08423 D43 -0.97724 -0.00002 -0.00106 0.00158 0.00053 -0.97671 D44 -0.99459 0.00003 0.00026 -0.00040 -0.00014 -0.99473 D45 1.13048 -0.00013 -0.00035 0.00017 -0.00017 1.13031 D46 -3.04575 -0.00001 -0.00062 0.00100 0.00039 -3.04536 D47 -3.07758 0.00004 -0.00050 0.00036 -0.00014 -3.07772 D48 -0.95251 -0.00012 -0.00111 0.00093 -0.00017 -0.95268 D49 1.15445 0.00001 -0.00138 0.00176 0.00038 1.15483 D50 -1.08403 0.00001 0.00036 -0.00086 -0.00049 -1.08452 D51 2.97138 0.00002 0.00067 -0.00129 -0.00063 2.97075 D52 0.94880 0.00001 0.00051 -0.00079 -0.00028 0.94852 D53 0.93521 -0.00001 0.00019 -0.00063 -0.00043 0.93477 D54 -1.29257 -0.00000 0.00050 -0.00107 -0.00057 -1.29314 D55 2.96804 -0.00001 0.00034 -0.00056 -0.00022 2.96781 D56 3.12453 -0.00001 0.00022 -0.00046 -0.00024 3.12428 D57 0.89675 -0.00000 0.00052 -0.00090 -0.00038 0.89637 D58 -1.12583 -0.00001 0.00036 -0.00039 -0.00003 -1.12586 D59 1.05981 -0.00004 -0.00043 0.00063 0.00021 1.06002 D60 -3.08952 -0.00002 -0.00065 0.00103 0.00037 -3.08915 D61 -0.96377 -0.00002 -0.00049 0.00086 0.00037 -0.96340 D62 -0.95192 -0.00001 -0.00012 0.00068 0.00056 -0.95136 D63 1.18193 0.00001 -0.00034 0.00107 0.00073 1.18266 D64 -2.97550 0.00001 -0.00018 0.00090 0.00072 -2.97478 D65 3.11597 -0.00003 0.00030 -0.00003 0.00027 3.11624 D66 -1.03337 -0.00001 0.00007 0.00036 0.00044 -1.03293 D67 1.09238 -0.00001 0.00024 0.00019 0.00043 1.09281 D68 -2.58901 0.00001 -0.00024 0.00027 0.00003 -2.58898 D69 -0.53722 0.00001 -0.00040 -0.00011 -0.00051 -0.53773 D70 1.65481 0.00002 -0.00080 0.00067 -0.00013 1.65468 D71 -1.11448 -0.00001 0.00010 -0.00053 -0.00043 -1.11492 D72 0.97593 -0.00001 0.00003 0.00014 0.00017 0.97610 D73 3.02344 0.00000 0.00033 -0.00078 -0.00045 3.02299 D74 3.02759 -0.00011 0.00020 -0.00162 -0.00143 3.02616 D75 -1.16519 -0.00011 0.00013 -0.00095 -0.00082 -1.16601 D76 0.88233 -0.00010 0.00043 -0.00188 -0.00145 0.88088 D77 0.93354 0.00001 0.00072 -0.00158 -0.00086 0.93268 D78 3.02395 0.00001 0.00065 -0.00091 -0.00026 3.02369 D79 -1.21172 0.00002 0.00095 -0.00183 -0.00088 -1.21260 D80 0.76858 0.00006 0.00596 -0.00704 -0.00109 0.76749 D81 3.02931 0.00010 0.00174 -0.00354 -0.00179 3.02752 D82 2.88679 0.00007 0.00595 -0.00694 -0.00100 2.88579 D83 -1.13567 0.00011 0.00174 -0.00345 -0.00170 -1.13737 D84 -1.31919 -0.00005 0.00595 -0.00762 -0.00168 -1.32086 D85 0.94154 -0.00001 0.00174 -0.00412 -0.00237 0.93916 D86 -3.08809 0.00002 -0.00047 0.00177 0.00130 -3.08679 D87 1.08009 -0.00002 -0.00043 0.00072 0.00029 1.08038 D88 -0.96947 0.00000 -0.00046 0.00095 0.00049 -0.96899 D89 1.07112 0.00002 -0.00015 0.00085 0.00071 1.07182 D90 -1.04389 -0.00002 -0.00011 -0.00019 -0.00030 -1.04419 D91 -3.09345 0.00000 -0.00014 0.00003 -0.00011 -3.09356 D92 -0.95314 0.00001 -0.00057 0.00230 0.00173 -0.95140 D93 -3.06815 -0.00003 -0.00053 0.00126 0.00072 -3.06742 D94 1.16548 -0.00001 -0.00057 0.00148 0.00092 1.16640 D95 -1.04175 0.00001 -0.00030 -0.00007 -0.00036 -1.04211 D96 1.07056 0.00001 -0.00037 0.00086 0.00049 1.07105 D97 -3.13168 0.00001 -0.00036 0.00004 -0.00033 -3.13200 D98 3.08171 0.00004 -0.00002 0.00109 0.00107 3.08278 D99 -1.08483 0.00004 -0.00008 0.00081 0.00073 -1.08409 D100 0.93885 0.00002 -0.00019 0.00119 0.00100 0.93985 D101 -1.08534 0.00001 0.00031 -0.00003 0.00028 -1.08506 D102 1.03131 0.00001 0.00025 -0.00031 -0.00006 1.03125 D103 3.05499 -0.00000 0.00014 0.00007 0.00021 3.05520 D104 0.99647 0.00003 -0.00009 0.00057 0.00048 0.99696 D105 3.11312 0.00003 -0.00015 0.00030 0.00014 3.11326 D106 -1.14639 0.00001 -0.00027 0.00068 0.00041 -1.14598 D107 0.66381 -0.00004 0.00081 0.00195 0.00276 0.66657 D108 -1.48705 0.00000 0.00066 0.00350 0.00415 -1.48290 D109 2.78260 0.00001 0.00067 0.00374 0.00441 2.78701 D110 1.13450 0.00000 -0.00031 0.00071 0.00040 1.13490 D111 -2.94263 -0.00001 -0.00058 0.00145 0.00087 -2.94176 D112 -0.90118 -0.00000 -0.00040 0.00081 0.00041 -0.90077 D113 -0.94930 0.00001 -0.00019 0.00068 0.00049 -0.94881 D114 1.25677 -0.00000 -0.00045 0.00141 0.00096 1.25772 D115 -2.98497 0.00000 -0.00028 0.00078 0.00050 -2.98447 D116 -3.00849 0.00001 -0.00007 0.00060 0.00053 -3.00796 D117 -0.80242 -0.00000 -0.00034 0.00134 0.00100 -0.80143 D118 1.23903 0.00001 -0.00016 0.00070 0.00054 1.23956 D119 -1.05571 0.00000 -0.00018 0.00038 0.00020 -1.05550 D120 1.04650 -0.00000 -0.00000 -0.00024 -0.00024 1.04626 D121 -3.12892 0.00001 -0.00013 -0.00006 -0.00019 -3.12911 D122 -0.78595 0.00000 -0.00026 0.00153 0.00127 -0.78468 D123 -2.86289 -0.00000 -0.00022 0.00151 0.00129 -2.86160 D124 1.32164 -0.00001 -0.00010 0.00169 0.00159 1.32323 D125 -2.96726 0.00002 -0.00012 0.00089 0.00077 -2.96648 D126 1.23898 0.00001 -0.00007 0.00087 0.00080 1.23978 D127 -0.85967 0.00001 0.00005 0.00104 0.00109 -0.85857 D128 1.25735 0.00001 -0.00023 0.00120 0.00097 1.25832 D129 -0.81959 0.00000 -0.00018 0.00118 0.00100 -0.81860 D130 -2.91824 0.00000 -0.00006 0.00136 0.00129 -2.91695 D131 0.40716 0.00001 -0.00035 -0.00092 -0.00127 0.40588 D132 3.11559 0.00001 0.00020 -0.00089 -0.00069 3.11490 D133 2.45981 0.00000 -0.00038 -0.00098 -0.00136 2.45846 D134 -1.11494 -0.00000 0.00017 -0.00095 -0.00077 -1.11571 D135 -1.70945 0.00001 -0.00027 -0.00149 -0.00176 -1.71121 D136 0.99898 0.00000 0.00028 -0.00145 -0.00117 0.99781 D137 -2.62243 0.00000 0.00041 0.00253 0.00294 -2.61949 D138 1.61059 -0.00000 0.00038 0.00250 0.00288 1.61347 D139 -0.50892 0.00000 0.00016 0.00289 0.00305 -0.50587 D140 -0.93253 0.00001 0.00039 -0.00135 -0.00096 -0.93349 D141 -3.02047 -0.00001 0.00049 -0.00148 -0.00099 -3.02145 D142 1.15799 0.00000 0.00023 -0.00105 -0.00082 1.15716 D143 -0.44005 -0.00002 -0.01291 -0.03323 -0.04607 -0.48612 D144 1.55973 -0.00025 -0.01505 -0.03763 -0.05256 1.50717 D145 -2.53265 -0.00006 -0.01456 -0.03473 -0.04940 -2.58205 D146 1.63883 0.00001 -0.01838 -0.03756 -0.05592 1.58291 D147 -2.64457 -0.00022 -0.02052 -0.04196 -0.06240 -2.70697 D148 -0.45376 -0.00002 -0.02003 -0.03906 -0.05925 -0.51301 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.230042 0.001800 NO RMS Displacement 0.023074 0.001200 NO Predicted change in Energy=-2.444728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992049 0.125163 0.755943 2 6 0 -0.754764 -1.347079 -1.246131 3 6 0 -3.343692 0.819893 -0.398263 4 6 0 0.765604 -0.481064 0.501920 5 6 0 -0.357526 -0.753010 1.520532 6 6 0 -1.704577 -0.704080 0.808814 7 6 0 -1.964246 0.714284 0.256199 8 6 0 -0.836077 0.964802 -0.755924 9 6 0 0.512554 0.932132 -0.043415 10 6 0 1.671423 1.434086 -0.882752 11 6 0 0.623624 -1.535950 -0.609744 12 7 0 2.896283 1.123693 -0.175863 13 7 0 2.031887 -0.616919 1.175041 14 7 0 4.266173 -0.066896 1.242341 15 8 0 -1.744763 -1.618196 -0.284611 16 8 0 -0.911221 -0.047919 -1.761049 17 8 0 -0.895846 -2.228234 -2.280354 18 8 0 -0.192566 -2.004187 2.152721 19 8 0 -1.878008 1.684685 1.273394 20 8 0 1.533174 2.829677 -1.025798 21 8 0 1.656851 -1.402389 -1.552069 22 8 0 -4.354393 0.852238 0.596219 23 1 0 -3.506492 0.011437 -1.108398 24 1 0 -3.401071 1.770689 -0.928887 25 1 0 -0.335974 0.044570 2.266432 26 1 0 -2.498982 -1.011959 1.487924 27 1 0 -0.982635 1.914266 -1.267907 28 1 0 0.449092 1.610478 0.809250 29 1 0 1.674939 0.963577 -1.866254 30 1 0 0.640486 -2.528702 -0.154914 31 1 0 3.750662 1.383451 -0.637268 32 1 0 4.295109 -0.683736 2.036453 33 1 0 4.825191 0.761773 1.360021 34 1 0 0.743855 -2.060781 2.374058 35 1 0 -2.744313 1.714083 1.692496 36 1 0 1.912658 3.099603 -1.861156 37 1 0 1.470875 -2.000998 -2.277182 38 1 0 -4.598660 -0.042616 0.832656 39 1 0 -1.695545 -2.006502 -2.764676 40 1 0 -1.636396 -2.180183 3.673850 41 6 0 -2.501310 -1.990937 4.302961 42 17 0 -2.617605 -0.240700 4.544550 43 17 0 -3.934068 -2.601012 3.460294 44 17 0 -2.275307 -2.827028 5.840923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496043 0.000000 3 C 6.477381 3.480976 0.000000 4 C 2.321443 2.473293 4.403309 0.000000 5 C 3.546186 2.857471 3.882394 1.540437 0.000000 6 C 4.769563 2.353378 2.542878 2.499142 1.524298 7 C 5.016141 2.822952 1.530472 2.990204 2.516553 8 C 4.200629 2.364679 2.537135 2.497615 2.891737 9 C 2.727282 2.871832 3.874165 1.535756 2.458185 10 C 2.478437 3.708545 5.075761 2.530933 3.830900 11 C 3.199037 1.529907 4.618909 1.539071 2.472595 12 N 1.369122 4.536555 6.251324 2.752168 4.121534 13 N 1.283838 3.763062 5.782436 1.440494 2.418094 14 N 1.377266 5.748145 7.835052 3.601909 4.682600 15 O 5.153586 1.406458 2.917837 2.865945 2.435470 16 O 4.647658 1.406213 2.920137 2.849628 3.401838 17 O 5.465648 1.366001 4.338813 3.681585 4.112519 18 O 4.077609 3.507143 4.940905 2.441953 1.411495 19 O 5.139778 4.098936 2.385484 3.503473 2.883626 20 O 3.552086 4.767441 5.311954 3.726137 4.784787 21 O 3.072961 2.431573 5.592427 2.421163 3.730991 22 O 7.384061 4.603105 1.418294 5.291593 4.405238 23 H 6.761637 3.071895 1.088300 4.592002 4.172725 24 H 6.813105 4.101714 1.090352 4.947604 4.651008 25 H 3.655655 3.801338 4.092443 2.145523 1.092230 26 H 5.655109 3.260315 2.761688 3.451314 2.157302 27 H 4.805723 3.269368 2.743816 3.453438 3.909030 28 H 2.945443 3.797500 4.058118 2.137565 2.596657 29 H 3.051825 3.409860 5.230899 2.919269 4.306728 30 H 3.660944 2.129251 5.210181 2.154044 2.637467 31 H 2.024801 5.303335 7.120715 3.699289 5.108598 32 H 1.997996 6.059422 8.157207 3.853994 4.681664 33 H 2.032386 6.509623 8.356172 4.331424 5.401934 34 H 3.528600 3.982587 5.717700 2.449669 1.910972 35 H 6.025583 4.686635 2.351617 4.307628 3.436986 36 H 4.106286 5.221721 5.913235 4.440837 5.606440 37 H 4.004295 2.538532 5.887938 3.245152 4.395811 38 H 7.592951 4.560539 1.958067 5.392305 4.354888 39 H 6.237971 1.904176 4.037922 4.365187 4.660960 40 H 5.937281 5.067302 5.338297 4.326401 2.882553 41 C 6.872860 5.852981 5.541829 5.234534 3.724269 42 Cl 6.779057 6.182737 5.107196 5.277001 3.809869 43 Cl 7.919384 5.816421 5.190336 5.944163 4.468718 44 Cl 7.894143 7.397880 7.305403 6.576902 5.161900 6 7 8 9 10 6 C 0.000000 7 C 1.544205 0.000000 8 C 2.447012 1.536203 0.000000 9 C 2.884294 2.504349 1.525628 0.000000 10 C 4.339415 3.877295 2.554187 1.516384 0.000000 11 C 2.850409 3.537016 2.899286 2.534659 3.161255 12 N 5.047599 4.896840 3.780507 2.395079 1.447867 13 N 3.755380 4.311085 3.802063 2.488487 2.927638 14 N 6.020283 6.356166 5.575879 4.091563 3.674465 15 O 1.425763 2.404395 2.778440 3.414357 4.620014 16 O 2.768421 2.399813 1.428820 2.436781 3.104480 17 O 3.538369 4.029143 3.538777 4.120122 4.685803 18 O 2.404692 3.758421 4.205855 3.733922 4.950785 19 O 2.439695 1.408475 2.392067 2.831097 4.160556 20 O 5.131888 4.283731 3.027200 2.367999 1.409699 21 O 4.166606 4.567547 3.528758 3.005901 2.914410 22 O 3.080397 2.418150 3.770877 4.909449 6.231883 23 H 2.726640 2.175923 2.857316 4.258473 5.374537 24 H 3.467301 2.141235 2.694172 4.099232 5.083860 25 H 2.134995 2.672232 3.198682 2.615944 3.984690 26 H 1.089522 2.187008 3.421650 3.897927 5.384748 27 H 3.419022 2.174033 1.088617 2.167846 2.724508 28 H 3.161561 2.633103 2.125636 1.091430 2.094774 29 H 4.621493 4.220264 2.745549 2.162145 1.090261 30 H 3.123674 4.179785 3.840055 3.464992 4.158878 31 H 6.017356 5.822907 4.607333 3.322904 2.094292 32 H 6.124030 6.656072 6.069935 4.609187 4.459893 33 H 6.714941 6.878746 6.047182 4.538447 3.927886 34 H 3.207093 4.418159 4.631104 3.854245 4.866342 35 H 2.776591 1.915999 3.193360 3.772535 5.119475 36 H 5.889069 5.020291 3.651637 3.156327 1.946642 37 H 4.613986 5.058738 4.053668 3.809376 3.712742 38 H 2.968808 2.800953 4.206603 5.276566 6.666125 39 H 3.803448 4.074379 3.688145 4.573459 5.168728 40 H 3.223656 4.490630 5.491297 5.303070 6.690831 41 C 3.807866 4.897238 6.091117 6.043069 7.485592 42 Cl 3.873508 4.441714 5.720323 5.676518 7.117322 43 Cl 3.949598 5.013742 6.331593 6.673195 8.158774 44 Cl 5.491335 6.620181 7.743885 7.518570 8.884907 11 12 13 14 15 11 C 0.000000 12 N 3.525186 0.000000 13 N 2.452200 2.366823 0.000000 14 N 4.342408 2.303346 2.301975 0.000000 15 O 2.392014 5.391576 4.170879 6.392924 0.000000 16 O 2.428063 4.287491 4.195983 5.985493 2.310937 17 O 2.361987 5.481290 4.807049 6.612655 2.252953 18 O 2.918326 4.974628 2.797956 4.945932 2.915286 19 O 4.491866 5.020848 4.538098 6.389051 3.654334 20 O 4.478737 2.343254 4.119640 4.582999 5.574748 21 O 1.404769 3.132287 2.862647 4.049794 3.636483 22 O 5.651411 7.296719 6.578604 8.693472 3.699875 23 H 4.438571 6.565231 6.023501 8.120741 2.537325 24 H 5.218610 6.375134 6.296366 8.177872 3.826616 25 H 3.419249 4.192469 2.689883 4.716031 3.355190 26 H 3.798084 6.036396 4.558807 6.835260 2.019467 27 H 3.862285 4.106528 4.632735 6.146246 3.745131 28 H 3.456012 2.682565 2.756871 4.191809 4.053871 29 H 2.988599 2.091588 3.445992 4.176091 4.567441 30 H 1.092113 4.292907 2.712876 4.599828 2.556414 31 H 4.278087 1.005153 3.200020 2.429442 6.271678 32 H 4.605261 3.180857 2.422533 1.005954 6.537630 33 H 5.178096 2.492110 3.120506 1.006500 7.178675 34 H 3.031992 4.612582 2.276270 4.202747 3.668463 35 H 5.215940 5.971236 5.339796 7.247169 4.001517 36 H 4.971518 2.777040 4.800546 5.019705 6.174128 37 H 1.927292 4.026291 3.761417 4.893004 3.802263 38 H 5.619859 7.651900 6.664173 8.874329 3.446080 39 H 3.200577 6.130657 5.598755 7.440453 2.510762 40 H 4.885888 6.803019 4.705756 6.724473 3.999623 41 C 5.840110 7.674294 5.676414 7.672559 4.664452 42 Cl 6.224948 7.385583 5.754381 7.636832 5.097072 43 Cl 6.202590 8.587710 6.689666 8.864819 4.447842 44 Cl 7.189004 8.863141 6.723612 8.459093 6.266172 16 17 18 19 20 16 O 0.000000 17 O 2.241358 0.000000 18 O 4.434077 4.494103 0.000000 19 O 3.625526 5.376310 4.149904 0.000000 20 O 3.846586 5.749480 6.037168 4.270065 0.000000 21 O 2.910886 2.780051 4.184254 5.478002 4.266456 22 O 4.268774 5.452113 5.282298 2.698892 6.419085 23 H 2.676734 3.633879 5.067519 3.335364 5.774732 24 H 3.193616 4.908564 5.834424 2.679022 5.047536 25 H 4.069406 5.113938 2.056916 2.460482 4.699927 26 H 3.742483 4.271919 2.597311 2.775522 6.110257 27 H 2.024466 4.265313 5.261101 2.704184 2.688101 28 H 3.347711 5.107859 3.909276 2.374096 2.455419 29 H 2.778924 4.119232 5.333607 4.795917 2.051535 30 H 3.337926 2.639715 2.508839 5.112290 5.501596 31 H 5.004483 6.110158 5.899930 5.951747 2.675776 32 H 6.475427 6.925771 4.679351 6.655753 5.417540 33 H 6.580510 7.410988 5.784184 6.766990 4.561331 34 H 4.887739 4.937633 0.963886 4.702568 6.008213 35 H 4.288572 5.894255 4.533074 0.962806 5.189467 36 H 4.229800 6.037323 6.825822 5.118256 0.956395 37 H 3.123346 2.377607 4.731923 6.116033 4.990518 38 H 4.508274 5.308351 5.000400 3.252655 7.021631 39 H 2.336338 0.960859 5.141960 5.473953 6.069345 40 H 5.883073 6.000273 2.104626 4.556069 7.565154 41 C 6.563224 6.780403 3.154997 4.803850 8.240816 42 Cl 6.535249 7.313964 3.835563 3.867114 7.595061 43 Cl 6.551206 6.505752 4.008090 5.232314 8.916734 44 Cl 8.208176 8.259335 4.314825 6.432397 9.677536 21 22 23 24 25 21 O 0.000000 22 O 6.770048 0.000000 23 H 5.371765 2.081250 0.000000 24 H 6.003279 2.019486 1.771526 0.000000 25 H 4.543787 4.426017 4.630633 4.752302 0.000000 26 H 5.163811 2.777215 2.967037 3.794453 2.530006 27 H 4.248275 3.996452 3.164815 2.446300 4.050369 28 H 4.013961 4.867626 4.677707 4.227357 2.278547 29 H 2.386804 6.513756 5.322419 5.224554 4.686944 30 H 2.062432 6.078139 4.955690 5.951301 3.665804 31 H 3.603027 8.215570 7.400720 7.168144 5.188899 32 H 4.511580 8.902099 8.440280 8.605151 4.693639 33 H 4.816871 9.211751 8.721986 8.598163 5.289006 34 H 4.084301 6.135025 5.872566 6.539879 2.368569 35 H 6.293636 2.130014 3.365253 2.702995 2.986097 36 H 4.519834 7.096849 6.282562 5.556155 5.605939 37 H 0.958493 7.094444 5.494554 6.307089 5.300329 38 H 6.831349 0.957252 2.227879 2.797378 4.498201 39 H 3.615789 5.151455 3.177241 4.532782 5.600659 40 H 6.225807 5.104400 5.583042 6.317330 2.936230 41 C 7.205420 5.025683 5.856850 6.506276 3.602696 42 Cl 7.535865 4.449748 5.727959 5.883707 3.236825 43 Cl 7.603872 4.506055 5.280214 6.217778 4.622845 44 Cl 8.493987 6.735467 7.606955 8.260549 4.978361 26 27 28 29 30 26 H 0.000000 27 H 4.296127 0.000000 28 H 4.003613 2.541006 0.000000 29 H 5.707440 2.885226 3.013222 0.000000 30 H 3.854307 4.859346 4.254299 4.024276 0.000000 31 H 7.022284 4.804536 3.611692 2.448535 5.021036 32 H 6.824095 6.747073 4.643414 4.980969 4.643518 33 H 7.536975 6.478047 4.491536 4.513720 5.534800 34 H 3.521541 5.660890 4.001706 5.290927 2.573972 35 H 2.744694 3.450734 3.314920 5.723439 5.733325 36 H 6.898104 3.184287 3.389777 2.149219 6.017267 37 H 5.560034 4.729444 4.859307 2.999868 2.339240 38 H 2.403675 4.617076 5.311598 6.903230 5.882565 39 H 4.440634 4.256874 5.518601 4.581342 3.541270 40 H 2.624323 6.450804 5.188863 7.179201 4.468231 41 C 2.980408 6.970764 5.820745 8.014326 5.480211 42 Cl 3.154659 6.411057 5.175321 7.808625 6.159145 43 Cl 2.911152 7.173185 6.631498 8.517005 5.831081 44 Cl 4.721558 8.642126 7.240963 9.453768 6.673897 31 32 33 34 35 31 H 0.000000 32 H 3.423225 0.000000 33 H 2.351651 1.681679 0.000000 34 H 5.474641 3.823824 5.064818 0.000000 35 H 6.908098 7.444549 7.636415 5.184732 0.000000 36 H 2.796665 5.931364 4.931966 6.777366 6.019592 37 H 4.397867 5.321553 5.666885 4.708096 6.879533 38 H 8.596832 8.997738 9.472810 5.915351 2.695166 39 H 6.758610 7.790281 8.197345 5.688603 5.899920 40 H 7.765669 6.332706 7.467330 2.714648 4.507611 41 C 8.653294 7.282660 8.361574 3.775797 4.538805 42 Cl 8.369225 7.366983 8.157291 4.395810 3.459977 43 Cl 9.577110 8.568700 9.614785 4.832673 4.812554 44 Cl 9.798337 7.889110 9.130994 4.660647 6.168558 36 37 38 39 40 36 H 0.000000 37 H 5.136572 0.000000 38 H 7.715402 7.095464 0.000000 39 H 6.317260 3.203731 5.022522 0.000000 40 H 8.432568 6.715804 4.627806 6.441140 0.000000 41 C 9.131979 7.686132 4.498650 7.113437 1.086126 42 Cl 8.527248 8.145572 4.212122 7.575819 2.341470 43 Cl 9.746745 7.905192 3.727137 6.641889 2.345635 44 Cl 10.582345 8.978855 6.183337 8.664048 2.350069 41 42 43 44 41 C 0.000000 42 Cl 1.770655 0.000000 43 Cl 1.770614 2.912002 0.000000 44 Cl 1.765065 2.913220 2.910320 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.869132 -2.512834 -0.276172 2 6 0 -1.411165 1.278384 1.651366 3 6 0 0.150712 3.193516 -0.800165 4 6 0 -1.432182 -0.773484 0.270578 5 6 0 0.085620 -0.585778 0.086223 6 6 0 0.432174 0.890545 0.240667 7 6 0 -0.238706 1.715522 -0.879110 8 6 0 -1.748391 1.515626 -0.677089 9 6 0 -2.100553 0.040933 -0.846809 10 6 0 -3.588456 -0.236092 -0.940752 11 6 0 -1.786184 -0.204839 1.656242 12 7 0 -3.777437 -1.669142 -0.857255 13 7 0 -1.726620 -2.182135 0.207092 14 7 0 -3.281626 -3.825563 -0.217396 15 8 0 -0.018714 1.398753 1.494152 16 8 0 -2.083804 1.976868 0.632980 17 8 0 -1.766532 1.834812 2.847217 18 8 0 0.819804 -1.352221 1.016739 19 8 0 0.111490 1.229780 -2.153950 20 8 0 -4.042679 0.242225 -2.186603 21 8 0 -3.149212 -0.398171 1.935806 22 8 0 1.483312 3.371789 -1.251776 23 1 0 0.013309 3.584598 0.206101 24 1 0 -0.485840 3.754275 -1.485160 25 1 0 0.341801 -0.892392 -0.930303 26 1 0 1.513361 1.024825 0.232736 27 1 0 -2.314466 2.133240 -1.372214 28 1 0 -1.677430 -0.289659 -1.797017 29 1 0 -4.130836 0.262483 -0.137063 30 1 0 -1.163560 -0.697032 2.406439 31 1 0 -4.729128 -1.991544 -0.883206 32 1 0 -2.548084 -4.456283 0.058380 33 1 0 -3.819041 -4.156736 -1.001330 34 1 0 0.394428 -2.217023 1.032527 35 1 0 0.949508 1.646149 -2.380571 36 1 0 -4.956179 0.513588 -2.105539 37 1 0 -3.348809 0.062699 2.752181 38 1 0 2.088731 3.232716 -0.523451 39 1 0 -1.665175 2.788187 2.783558 40 1 0 2.864317 -1.204007 0.539818 41 6 0 3.797962 -0.883605 0.086697 42 17 0 3.486865 -0.583298 -1.630352 43 17 0 4.316384 0.603333 0.896220 44 17 0 4.996361 -2.162286 0.297100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2510717 0.1156432 0.1019463 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3380.6180242314 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3380.5729146435 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69026 LenP2D= 141491. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.74D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999974 0.006894 0.001290 0.001900 Ang= 0.83 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26427072. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2944 2476. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 2880 2384. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95279144 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69026 LenP2D= 141491. 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 0.000051497 0.000033193 0.000023367 2 6 -0.000029663 -0.000047061 0.000082992 3 6 0.000031835 0.000055135 0.000024603 4 6 -0.000018556 -0.000004383 0.000021959 5 6 -0.000061977 -0.000016509 0.000042613 6 6 -0.000104215 -0.000001803 0.000119383 7 6 0.000021413 -0.000008202 0.000039315 8 6 -0.000021161 -0.000023100 -0.000011263 9 6 0.000040811 -0.000005579 0.000000700 10 6 0.000006866 0.000004260 0.000002186 11 6 -0.000009021 0.000028295 -0.000026730 12 7 0.000016586 0.000000178 0.000004990 13 7 0.000040567 -0.000018942 -0.000043987 14 7 -0.000065324 0.000011554 0.000018775 15 8 0.000050114 0.000013722 -0.000089373 16 8 0.000010590 0.000038649 -0.000000932 17 8 0.000001431 0.000022375 -0.000004332 18 8 0.000168828 -0.000033105 -0.000022041 19 8 0.000028436 -0.000027019 -0.000086775 20 8 0.000004657 -0.000019984 0.000003537 21 8 -0.000018497 0.000012211 0.000004599 22 8 -0.000081693 -0.000032903 -0.000055837 23 1 -0.000029029 0.000005457 -0.000002539 24 1 0.000001600 0.000005620 0.000004614 25 1 0.000032957 0.000003649 -0.000032874 26 1 0.000023891 -0.000002755 0.000030391 27 1 0.000009294 -0.000006970 0.000003372 28 1 -0.000013678 0.000001248 -0.000007161 29 1 -0.000001522 -0.000003094 -0.000024744 30 1 0.000002482 -0.000006488 -0.000011748 31 1 0.000004740 0.000014918 -0.000013296 32 1 0.000004776 0.000009380 -0.000005901 33 1 0.000001437 -0.000010945 -0.000025538 34 1 -0.000096165 0.000038740 0.000016031 35 1 0.000001252 -0.000032217 -0.000001727 36 1 0.000012015 -0.000009062 -0.000008581 37 1 -0.000000279 0.000008255 0.000004302 38 1 0.000032744 0.000030778 -0.000020890 39 1 0.000002492 -0.000000339 0.000010055 40 1 -0.000026034 0.000199276 -0.000041149 41 6 -0.000009681 -0.000129316 0.000045665 42 17 -0.000013044 -0.000180471 -0.000088330 43 17 -0.000140605 0.000071389 -0.000128432 44 17 0.000136834 0.000011967 0.000250728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250728 RMS 0.000053437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303804 RMS 0.000049308 Search for a local minimum. Step number 24 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.41D-05 DEPred=-2.44D-05 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 3.8617D-01 4.2020D-01 Trust test= 5.78D-01 RLast= 1.40D-01 DXMaxT set to 3.86D-01 ITU= 1 -1 1 -1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00208 0.00388 0.00583 0.00608 0.00975 Eigenvalues --- 0.01135 0.01274 0.01395 0.01458 0.01553 Eigenvalues --- 0.01591 0.01615 0.01620 0.01653 0.01845 Eigenvalues --- 0.01944 0.02125 0.02199 0.02285 0.02488 Eigenvalues --- 0.02888 0.03044 0.03141 0.03731 0.04147 Eigenvalues --- 0.04320 0.04479 0.04555 0.04794 0.04890 Eigenvalues --- 0.04924 0.05057 0.05205 0.05353 0.05500 Eigenvalues --- 0.05619 0.05787 0.05903 0.05961 0.06153 Eigenvalues --- 0.06259 0.06270 0.06547 0.06844 0.07069 Eigenvalues --- 0.07540 0.07700 0.08021 0.08160 0.08845 Eigenvalues --- 0.09029 0.09703 0.10030 0.10436 0.11071 Eigenvalues --- 0.11389 0.11508 0.11858 0.12143 0.12782 Eigenvalues --- 0.13237 0.13937 0.13999 0.15293 0.15340 Eigenvalues --- 0.15972 0.15995 0.16002 0.16004 0.16017 Eigenvalues --- 0.16029 0.16117 0.17275 0.18362 0.18491 Eigenvalues --- 0.21219 0.22273 0.22546 0.24023 0.24999 Eigenvalues --- 0.25130 0.25527 0.25983 0.26638 0.27071 Eigenvalues --- 0.27465 0.27631 0.29172 0.29641 0.29836 Eigenvalues --- 0.29862 0.31260 0.33500 0.34504 0.34613 Eigenvalues --- 0.34642 0.34762 0.34908 0.34966 0.35071 Eigenvalues --- 0.35284 0.36185 0.36506 0.38938 0.39060 Eigenvalues --- 0.40256 0.41072 0.42740 0.44155 0.44360 Eigenvalues --- 0.44711 0.45333 0.46555 0.46645 0.46779 Eigenvalues --- 0.46851 0.48263 0.49499 0.51591 0.54921 Eigenvalues --- 0.55307 0.55810 0.55978 0.56208 0.56338 Eigenvalues --- 0.68777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.22364829D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48609 0.00000 0.51391 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00759154 RMS(Int)= 0.00006019 Iteration 2 RMS(Cart)= 0.00007820 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58726 -0.00002 -0.00003 0.00000 -0.00003 2.58723 R2 2.42610 0.00001 -0.00003 0.00000 -0.00003 2.42607 R3 2.60266 -0.00006 -0.00002 0.00000 -0.00002 2.60263 R4 2.89110 -0.00001 -0.00007 0.00000 -0.00007 2.89103 R5 2.65782 -0.00005 0.00013 0.00000 0.00013 2.65795 R6 2.65736 0.00001 -0.00012 0.00000 -0.00012 2.65724 R7 2.58137 -0.00002 -0.00007 0.00000 -0.00007 2.58129 R8 2.89217 0.00006 0.00009 0.00000 0.00009 2.89227 R9 2.68019 -0.00002 -0.00014 0.00000 -0.00014 2.68005 R10 2.05659 0.00000 0.00002 0.00000 0.00002 2.05661 R11 2.06047 0.00000 0.00004 0.00000 0.00004 2.06051 R12 2.91100 0.00007 -0.00002 0.00000 -0.00002 2.91098 R13 2.90216 -0.00003 0.00012 0.00000 0.00012 2.90228 R14 2.90842 -0.00000 0.00007 0.00000 0.00007 2.90849 R15 2.72214 0.00003 -0.00004 0.00000 -0.00004 2.72210 R16 2.88051 0.00005 0.00029 0.00000 0.00029 2.88080 R17 2.66734 0.00004 0.00056 0.00000 0.00056 2.66789 R18 2.06401 -0.00002 -0.00011 0.00000 -0.00011 2.06391 R19 2.91812 0.00008 -0.00012 0.00000 -0.00012 2.91801 R20 2.69430 0.00003 -0.00001 0.00000 -0.00001 2.69429 R21 2.05890 0.00000 0.00003 0.00000 0.00003 2.05892 R22 2.90300 0.00001 0.00002 0.00000 0.00002 2.90303 R23 2.66163 -0.00010 -0.00007 0.00000 -0.00007 2.66156 R24 2.88302 -0.00002 -0.00012 0.00000 -0.00012 2.88290 R25 2.70008 -0.00005 -0.00007 0.00000 -0.00007 2.70001 R26 2.05719 -0.00001 -0.00003 0.00000 -0.00003 2.05716 R27 2.86555 0.00005 0.00019 0.00000 0.00019 2.86574 R28 2.06250 -0.00000 0.00001 0.00000 0.00001 2.06252 R29 2.73607 -0.00000 -0.00010 0.00000 -0.00010 2.73597 R30 2.66395 -0.00003 -0.00003 0.00000 -0.00003 2.66392 R31 2.06029 0.00002 0.00010 0.00000 0.00010 2.06040 R32 2.65463 -0.00002 0.00001 0.00000 0.00001 2.65463 R33 2.06379 0.00000 -0.00004 0.00000 -0.00004 2.06376 R34 1.89946 0.00001 0.00001 0.00000 0.00001 1.89947 R35 1.90098 -0.00001 -0.00000 0.00000 -0.00000 1.90097 R36 1.90201 -0.00001 -0.00002 0.00000 -0.00002 1.90199 R37 1.81576 -0.00001 -0.00001 0.00000 -0.00001 1.81575 R38 1.82148 -0.00009 -0.00024 0.00000 -0.00024 1.82124 R39 3.97717 0.00006 -0.01098 0.00000 -0.01098 3.96619 R40 1.81944 -0.00000 -0.00002 0.00000 -0.00002 1.81942 R41 1.80732 0.00001 0.00003 0.00000 0.00003 1.80735 R42 1.81129 -0.00001 -0.00001 0.00000 -0.00001 1.81128 R43 1.80894 -0.00004 -0.00009 0.00000 -0.00009 1.80885 R44 2.05248 0.00003 0.00027 0.00000 0.00027 2.05275 R45 3.34605 -0.00019 -0.00049 0.00000 -0.00049 3.34556 R46 3.34598 0.00015 0.00030 0.00000 0.00030 3.34628 R47 3.33549 0.00023 0.00096 0.00000 0.00096 3.33645 A1 2.20362 0.00000 0.00009 0.00000 0.00009 2.20371 A2 1.98971 0.00001 -0.00003 0.00000 -0.00003 1.98968 A3 2.08976 -0.00001 -0.00007 0.00000 -0.00007 2.08970 A4 1.90288 0.00002 0.00007 0.00000 0.00007 1.90294 A5 1.94616 -0.00002 -0.00006 0.00000 -0.00006 1.94610 A6 1.90535 0.00001 -0.00003 0.00000 -0.00003 1.90532 A7 1.92848 0.00001 0.00013 0.00000 0.00013 1.92861 A8 1.89711 -0.00001 -0.00005 0.00000 -0.00005 1.89706 A9 1.88307 -0.00002 -0.00005 0.00000 -0.00005 1.88302 A10 1.92200 0.00015 0.00041 0.00000 0.00041 1.92241 A11 1.94185 -0.00001 -0.00002 0.00000 -0.00002 1.94183 A12 1.89200 -0.00004 -0.00029 0.00000 -0.00029 1.89171 A13 1.94752 -0.00008 -0.00015 0.00000 -0.00015 1.94737 A14 1.85860 -0.00004 0.00014 0.00000 0.00014 1.85874 A15 1.89902 0.00001 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Maximum Force 0.000304 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.076958 0.001800 NO RMS Displacement 0.007592 0.001200 NO Predicted change in Energy=-5.597326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991996 0.124933 0.756304 2 6 0 -0.756108 -1.346284 -1.244318 3 6 0 -3.342555 0.824805 -0.400129 4 6 0 0.765027 -0.479820 0.502926 5 6 0 -0.358554 -0.749672 1.521581 6 6 0 -1.705760 -0.700398 0.809849 7 6 0 -1.963780 0.717560 0.255598 8 6 0 -0.835183 0.966075 -0.756561 9 6 0 0.513446 0.933014 -0.044200 10 6 0 1.672879 1.432382 -0.884480 11 6 0 0.622091 -1.535656 -0.607764 12 7 0 2.897381 1.122127 -0.177022 13 7 0 2.031157 -0.615753 1.176274 14 7 0 4.265807 -0.067470 1.243351 15 8 0 -1.746441 -1.615695 -0.282562 16 8 0 -0.911357 -0.047590 -1.760605 17 8 0 -0.897874 -2.228329 -2.277638 18 8 0 -0.194316 -2.000809 2.154692 19 8 0 -1.876731 1.688518 1.272141 20 8 0 1.536004 2.827829 -1.030099 21 8 0 1.655310 -1.403689 -1.550329 22 8 0 -4.354413 0.859174 0.593003 23 1 0 -3.505850 0.016238 -1.110039 24 1 0 -3.397733 1.775382 -0.931426 25 1 0 -0.336103 0.048257 2.266997 26 1 0 -2.500357 -1.006512 1.489553 27 1 0 -0.980896 1.915136 -1.269498 28 1 0 0.450733 1.612554 0.807580 29 1 0 1.675782 0.959921 -1.867108 30 1 0 0.638170 -2.528067 -0.152210 31 1 0 3.752119 1.380406 -0.638605 32 1 0 4.294014 -0.683412 2.038184 33 1 0 4.825352 0.760945 1.360229 34 1 0 0.741328 -2.056488 2.378971 35 1 0 -2.743597 1.720267 1.689887 36 1 0 1.916672 3.095839 -1.865553 37 1 0 1.468539 -2.002405 -2.275140 38 1 0 -4.601611 -0.035178 0.828091 39 1 0 -1.697539 -2.006569 -2.761988 40 1 0 -1.636067 -2.177455 3.669677 41 6 0 -2.500769 -2.001737 4.303236 42 17 0 -2.648296 -0.252848 4.535429 43 17 0 -3.926795 -2.641736 3.471073 44 17 0 -2.248674 -2.824284 5.845027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496137 0.000000 3 C 6.477167 3.480803 0.000000 4 C 2.321489 2.473353 4.403383 0.000000 5 C 3.546374 2.857305 3.882809 1.540427 0.000000 6 C 4.770004 2.353425 2.543500 2.499529 1.524451 7 C 5.016137 2.822707 1.530522 2.990198 2.516393 8 C 4.200425 2.364564 2.536517 2.497517 2.891521 9 C 2.727088 2.871802 3.873904 1.535818 2.458350 10 C 2.478238 3.708159 5.075265 2.530929 3.831084 11 C 3.199169 1.529868 4.618799 1.539108 2.472559 12 N 1.369104 4.536535 6.250998 2.752361 4.121892 13 N 1.283823 3.763215 5.782477 1.440472 2.418241 14 N 1.377255 5.748347 7.834817 3.601905 4.682684 15 O 5.153815 1.406527 2.918466 2.866126 2.435397 16 O 4.647661 1.406151 2.919365 2.849677 3.401655 17 O 5.465687 1.365962 4.338563 3.681584 4.112343 18 O 4.077604 3.506748 4.941924 2.441737 1.411789 19 O 5.139590 4.098583 2.385608 3.503179 2.883028 20 O 3.552012 4.766852 5.311243 3.726272 4.785283 21 O 3.073104 2.431434 5.591762 2.421155 3.730954 22 O 7.384815 4.602998 1.418220 5.292417 4.406532 23 H 6.761438 3.071739 1.088309 4.592180 4.173429 24 H 6.811831 4.101327 1.090375 4.946905 4.650779 25 H 3.655724 3.801379 4.093329 2.145531 1.092172 26 H 5.655419 3.260660 2.762954 3.451605 2.157386 27 H 4.805473 3.269254 2.742637 3.453338 3.908789 28 H 2.945108 3.797561 4.058096 2.137667 2.597085 29 H 3.051543 3.408891 5.230104 2.918799 4.306326 30 H 3.661188 2.129160 5.210507 2.154208 2.637750 31 H 2.024789 5.303379 7.120390 3.699492 5.108940 32 H 1.997971 6.059534 8.157038 3.853857 4.681630 33 H 2.032347 6.509744 8.355695 4.331362 5.401933 34 H 3.529469 3.984335 5.718684 2.450712 1.911185 35 H 6.026084 4.686514 2.351335 4.308097 3.437638 36 H 4.105696 5.221316 5.913081 4.440868 5.606896 37 H 4.004515 2.538137 5.886884 3.245127 4.395760 38 H 7.595633 4.560896 1.957886 5.394835 4.358320 39 H 6.238062 1.904099 4.037466 4.365187 4.660648 40 H 5.933607 5.060881 5.337507 4.321519 2.878353 41 C 6.875603 5.852249 5.551539 5.236795 3.727514 42 Cl 6.799808 6.179114 5.099320 5.288041 3.817464 43 Cl 7.930579 5.828067 5.229191 5.957934 4.484726 44 Cl 7.877665 7.393988 7.315354 6.566351 5.154489 6 7 8 9 10 6 C 0.000000 7 C 1.544142 0.000000 8 C 2.447178 1.536215 0.000000 9 C 2.884841 2.504586 1.525565 0.000000 10 C 4.339896 3.877633 2.554247 1.516484 0.000000 11 C 2.850644 3.536822 2.899043 2.534510 3.160692 12 N 5.048209 4.897114 3.780509 2.395110 1.447813 13 N 3.755793 4.311020 3.801833 2.488309 2.927444 14 N 6.020642 6.356075 5.575658 4.091329 3.674303 15 O 1.425758 2.404357 2.778598 3.414648 4.620046 16 O 2.768478 2.399609 1.428784 2.436738 3.104220 17 O 3.538337 4.028859 3.538620 4.119971 4.685133 18 O 2.405022 3.758603 4.205770 3.734082 4.950736 19 O 2.439234 1.408437 2.392148 2.831339 4.161291 20 O 5.132526 4.284243 3.027123 2.368110 1.409685 21 O 4.166755 4.567153 3.528230 3.005405 2.913239 22 O 3.081339 2.418474 3.770640 4.909941 6.232156 23 H 2.727611 2.175958 2.856502 4.258078 5.373599 24 H 3.467607 2.141082 2.692994 4.098057 5.082416 25 H 2.135351 2.672644 3.198964 2.616517 3.985426 26 H 1.089536 2.187004 3.421832 3.898355 5.385177 27 H 3.419083 2.173975 1.088601 2.167712 2.724667 28 H 3.162311 2.633548 2.125570 1.091438 2.095034 29 H 4.621427 4.220312 2.745596 2.162116 1.090315 30 H 3.124090 4.179779 3.839927 3.465012 4.158365 31 H 6.017990 5.823269 4.607485 3.323023 2.094372 32 H 6.124245 6.655849 6.069602 4.608888 4.459697 33 H 6.715196 6.878547 6.046861 4.538123 3.927802 34 H 3.207703 4.418333 4.631721 3.854972 4.867249 35 H 2.776904 1.915913 3.193111 3.772950 5.120107 36 H 5.889924 5.021295 3.652186 3.156609 1.946543 37 H 4.613952 5.058029 4.052788 3.808672 3.711261 38 H 2.971330 2.802233 4.207090 5.278455 6.667522 39 H 3.803180 4.074014 3.688091 4.573399 5.168282 40 H 3.219498 4.488256 5.487693 5.299839 6.687330 41 C 3.811729 4.905743 6.097839 6.049666 7.491656 42 Cl 3.868930 4.441532 5.725234 5.689980 7.133580 43 Cl 3.972895 5.047532 6.359815 6.697142 8.180808 44 Cl 5.491690 6.623258 7.742464 7.511963 8.876038 11 12 13 14 15 11 C 0.000000 12 N 3.525094 0.000000 13 N 2.452444 2.366850 0.000000 14 N 4.342679 2.303300 2.301907 0.000000 15 O 2.392093 5.391836 4.171131 6.393164 0.000000 16 O 2.427931 4.287477 4.196005 5.985581 2.311046 17 O 2.361900 5.481068 4.807197 6.612888 2.252935 18 O 2.917885 4.974758 2.797931 4.945811 2.915066 19 O 4.491486 5.021256 4.537669 6.388670 3.654025 20 O 4.478125 2.343183 4.119649 4.582920 5.574779 21 O 1.404772 3.131846 2.862948 4.050287 3.636494 22 O 5.651782 7.297301 6.579598 8.694240 3.700420 23 H 4.438531 6.564669 6.023710 8.120598 2.538394 24 H 5.217923 6.373722 6.295456 8.176528 3.827165 25 H 3.419235 4.193072 2.689704 4.715806 3.355300 26 H 3.798476 6.036900 4.559107 6.835452 2.019873 27 H 3.862049 4.106507 4.632457 6.145977 3.745246 28 H 3.455979 2.682545 2.756633 4.191321 4.054328 29 H 2.987326 2.091652 3.445463 4.175970 4.566859 30 H 1.092093 4.292851 2.713343 4.600205 2.556518 31 H 4.278018 1.005158 3.200022 2.429399 6.271965 32 H 4.605473 3.180832 2.422393 1.005952 6.537745 33 H 5.178298 2.492120 3.120362 1.006490 7.178833 34 H 3.034150 4.613595 2.277248 4.203306 3.669748 35 H 5.216138 5.971914 5.340324 7.247561 4.001690 36 H 4.970787 2.776413 4.800181 5.018989 6.174367 37 H 1.927297 4.025716 3.761862 4.893717 3.802106 38 H 5.621403 7.654050 6.667226 8.877195 3.447256 39 H 3.200489 6.130586 5.598880 7.440722 2.510524 40 H 4.879311 6.799741 4.701542 6.720953 3.993488 41 C 5.838443 7.679275 5.677781 7.674037 4.663430 42 Cl 6.228440 7.406233 5.771733 7.660089 5.087606 43 Cl 6.209081 8.604919 6.698351 8.871771 4.460546 44 Cl 7.179162 8.849922 6.707594 8.438834 6.265802 16 17 18 19 20 16 O 0.000000 17 O 2.241234 0.000000 18 O 4.433821 4.493585 0.000000 19 O 3.625405 5.375945 4.149765 0.000000 20 O 3.845939 5.748465 6.037602 4.271428 0.000000 21 O 2.910498 2.779885 4.183880 5.477535 4.265046 22 O 4.268059 5.451689 5.284390 2.699620 6.419273 23 H 2.675576 3.633581 5.068846 3.335465 5.773364 24 H 3.192621 4.908288 5.834862 2.678936 5.045705 25 H 4.069605 5.113917 2.057034 2.460432 4.701239 26 H 3.742724 4.272297 2.597857 2.774772 6.110894 27 H 2.024429 4.265154 5.261027 2.704404 2.687956 28 H 3.347677 5.107807 3.909884 2.374589 2.455966 29 H 2.778436 4.117910 5.332736 4.796466 2.051634 30 H 3.337774 2.639454 2.508552 5.112053 5.501129 31 H 5.004604 6.109978 5.899955 5.952296 2.675718 32 H 6.475412 6.925951 4.679126 6.655146 5.417544 33 H 6.580514 7.411151 5.784076 6.766540 4.561303 34 H 4.889083 4.939689 0.963759 4.701529 6.009144 35 H 4.288161 5.894011 4.534455 0.962796 5.190376 36 H 4.229646 6.036411 6.826014 5.120115 0.956410 37 H 3.122491 2.377174 4.731649 6.115304 4.988571 38 H 4.507713 5.307837 5.004779 3.254732 7.022820 39 H 2.336333 0.960852 5.141347 5.473571 6.068497 40 H 5.877882 5.993169 2.098815 4.555419 7.563252 41 C 6.566209 6.777059 3.152137 4.816113 8.250134 42 Cl 6.534457 7.306462 3.839960 3.874695 7.614068 43 Cl 6.572132 6.510986 4.009369 5.271543 8.945326 44 Cl 8.206345 8.255756 4.303147 6.435450 9.671480 21 22 23 24 25 21 O 0.000000 22 O 6.769873 0.000000 23 H 5.370998 2.081094 0.000000 24 H 6.001898 2.019544 1.771491 0.000000 25 H 4.543771 4.427940 4.631705 4.752520 0.000000 26 H 5.164127 2.778868 2.968992 3.795439 2.530010 27 H 4.247711 3.995570 3.163326 2.444366 4.050653 28 H 4.013535 4.868578 4.677610 4.226268 2.279481 29 H 2.384832 6.513489 5.320996 5.223124 4.687179 30 H 2.062410 6.079031 4.956190 5.951081 3.665954 31 H 3.602643 8.216106 7.400089 7.166738 5.189480 32 H 4.512093 8.903000 8.440302 8.603907 4.693153 33 H 4.817277 9.212294 8.721567 8.596504 5.288740 34 H 4.086674 6.136558 5.874343 6.540167 2.367140 35 H 6.293527 2.130579 3.365165 2.702261 2.987423 36 H 4.518123 7.097441 6.281599 5.555096 5.607202 37 H 0.958486 7.093775 5.493353 6.305382 5.300280 38 H 6.832186 0.957204 2.227034 2.797025 4.502440 39 H 3.615685 5.150478 3.176582 4.532635 5.600582 40 H 6.219351 5.106509 5.581582 6.316528 2.934486 41 C 7.203810 5.038515 5.863954 6.517121 3.610336 42 Cl 7.542010 4.437358 5.716565 5.878935 3.253103 43 Cl 7.609673 4.552198 5.313059 6.258820 4.645312 44 Cl 8.482362 6.751722 7.617217 8.270283 4.971088 26 27 28 29 30 26 H 0.000000 27 H 4.296178 0.000000 28 H 4.004188 2.540742 0.000000 29 H 5.707379 2.885743 3.013409 0.000000 30 H 3.854980 4.859193 4.254535 4.022882 0.000000 31 H 7.022812 4.804726 3.611716 2.448919 5.020898 32 H 6.824139 6.746694 4.642914 4.980662 4.643897 33 H 7.537018 6.477664 4.490874 4.513877 5.535121 34 H 3.521653 5.661376 4.001947 5.291608 2.576802 35 H 2.744927 3.450079 3.315691 5.723745 5.733935 36 H 6.898997 3.185159 3.390391 2.149460 6.016514 37 H 5.560293 4.728443 4.858706 2.997469 2.339373 38 H 2.407548 4.616620 5.314284 6.903621 5.884793 39 H 4.440748 4.256862 5.518600 4.580412 3.540966 40 H 2.621268 6.447790 5.187532 7.174082 4.461154 41 C 2.984508 6.979060 5.830444 8.017989 5.475487 42 Cl 3.141218 6.416973 5.194281 7.820546 6.160474 43 Cl 2.938554 7.205304 6.660024 8.535630 5.829237 44 Cl 4.726287 8.642096 7.235206 9.444501 6.662467 31 32 33 34 35 31 H 0.000000 32 H 3.423184 0.000000 33 H 2.351786 1.681699 0.000000 34 H 5.475661 3.824010 5.065078 0.000000 35 H 6.908813 7.444928 7.636619 5.184922 0.000000 36 H 2.795886 5.930738 4.931310 6.778192 6.020918 37 H 4.397317 5.322389 5.667469 4.710893 6.879086 38 H 8.598830 9.000926 9.475474 5.919284 2.697499 39 H 6.758634 7.790450 8.197555 5.690345 5.899385 40 H 7.762229 6.329280 7.464427 2.707870 4.509814 41 C 8.657903 7.282686 8.364554 3.770542 4.554325 42 Cl 8.390676 7.390351 8.183220 4.403746 3.464011 43 Cl 9.593372 8.571459 9.624655 4.829759 4.857947 44 Cl 9.783988 7.866521 9.110935 4.641462 6.177628 36 37 38 39 40 36 H 0.000000 37 H 5.134266 0.000000 38 H 7.716670 7.095544 0.000000 39 H 6.316699 3.203293 5.020825 0.000000 40 H 8.430204 6.708954 4.632322 6.434228 0.000000 41 C 9.140734 7.683127 4.511931 7.110738 1.086271 42 Cl 8.545478 8.148198 4.196090 7.565169 2.340566 43 Cl 9.774735 7.908055 3.772913 6.650118 2.345727 44 Cl 10.575964 8.968293 6.203633 8.663320 2.350707 41 42 43 44 41 C 0.000000 42 Cl 1.770394 0.000000 43 Cl 1.770775 2.911048 0.000000 44 Cl 1.765575 2.913251 2.912915 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.867279 -2.514696 -0.282653 2 6 0 -1.408692 1.271069 1.655321 3 6 0 0.140043 3.199153 -0.794149 4 6 0 -1.431138 -0.775329 0.266356 5 6 0 0.085678 -0.584143 0.077588 6 6 0 0.430608 0.892207 0.236853 7 6 0 -0.245774 1.720385 -0.877150 8 6 0 -1.754427 1.516981 -0.670869 9 6 0 -2.104998 0.042523 -0.845295 10 6 0 -3.592928 -0.236479 -0.934438 11 6 0 -1.781367 -0.212713 1.655476 12 7 0 -3.779280 -1.670137 -0.856604 13 7 0 -1.723588 -2.184138 0.197867 14 7 0 -3.277171 -3.828413 -0.228175 15 8 0 -0.016899 1.394359 1.493979 16 8 0 -2.085967 1.972515 0.642141 17 8 0 -1.760912 1.822068 2.854568 18 8 0 0.823913 -1.353306 1.003085 19 8 0 0.101218 1.240060 -2.154875 20 8 0 -4.053032 0.246658 -2.176249 21 8 0 -3.143202 -0.409123 1.938697 22 8 0 1.470602 3.383095 -1.249263 23 1 0 0.004759 3.586273 0.213945 24 1 0 -0.500487 3.760463 -1.475009 25 1 0 0.339093 -0.886703 -0.940782 26 1 0 1.511576 1.028093 0.225319 27 1 0 -2.323848 2.136453 -1.361568 28 1 0 -1.684926 -0.283526 -1.798430 29 1 0 -4.132638 0.257722 -0.126190 30 1 0 -1.155624 -0.706830 2.401775 31 1 0 -4.730483 -1.994160 -0.880387 32 1 0 -2.541545 -4.458949 0.042411 33 1 0 -3.816621 -4.157145 -1.011726 34 1 0 0.401965 -2.219716 1.014333 35 1 0 0.936871 1.660165 -2.383287 36 1 0 -4.966923 0.515247 -2.090325 37 1 0 -3.340928 0.048643 2.757263 38 1 0 2.078499 3.245097 -0.522863 39 1 0 -1.660983 2.775818 2.794475 40 1 0 2.861796 -1.198530 0.525485 41 6 0 3.801367 -0.880768 0.082519 42 17 0 3.500032 -0.544638 -1.629353 43 17 0 4.332168 0.585877 0.920880 44 17 0 4.983588 -2.178258 0.272588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2507660 0.1155295 0.1018239 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3379.5282065612 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3379.4831289488 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69011 LenP2D= 141466. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.74D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002508 -0.000433 -0.000265 Ang= -0.29 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26444883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2954. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2950 2784. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2967. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2950 2784. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95279756 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69011 LenP2D= 141466. 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 0.000082202 0.000031460 0.000018828 2 6 -0.000033398 -0.000059039 0.000096011 3 6 0.000034996 0.000007948 0.000002698 4 6 -0.000039386 0.000067866 -0.000059739 5 6 -0.000005089 -0.000189344 0.000103386 6 6 0.000017428 -0.000036307 0.000069705 7 6 0.000016174 0.000041391 0.000033684 8 6 -0.000007473 -0.000021477 -0.000012474 9 6 0.000047062 -0.000031958 0.000012154 10 6 -0.000054568 0.000011279 -0.000021526 11 6 0.000017365 0.000016549 -0.000011998 12 7 0.000016042 -0.000017436 0.000035427 13 7 -0.000005665 -0.000062310 -0.000012217 14 7 -0.000056321 0.000001035 0.000015097 15 8 0.000023342 0.000028344 -0.000072529 16 8 0.000000801 0.000054271 -0.000015902 17 8 -0.000002407 -0.000004317 -0.000012684 18 8 -0.000017542 0.000119978 -0.000080242 19 8 -0.000010913 0.000022742 -0.000071790 20 8 0.000004443 -0.000015799 -0.000010177 21 8 -0.000001856 0.000000049 0.000009978 22 8 -0.000058044 0.000004179 -0.000030197 23 1 -0.000009727 0.000006394 -0.000001426 24 1 -0.000001780 -0.000001213 0.000012687 25 1 0.000000102 0.000026576 -0.000013851 26 1 -0.000006417 -0.000035941 0.000009227 27 1 0.000001636 0.000000582 -0.000002675 28 1 -0.000003891 0.000003461 -0.000009475 29 1 0.000004808 0.000017539 0.000009951 30 1 0.000008652 -0.000005709 0.000010964 31 1 -0.000004578 0.000015591 -0.000016556 32 1 0.000007088 0.000013802 -0.000001624 33 1 0.000007831 -0.000008219 -0.000023026 34 1 0.000022997 0.000023834 -0.000008731 35 1 0.000000814 -0.000023817 0.000015488 36 1 -0.000001561 0.000000596 0.000003758 37 1 0.000000544 -0.000001127 -0.000000351 38 1 0.000025492 -0.000010045 0.000023135 39 1 -0.000001705 -0.000002225 -0.000002511 40 1 -0.000048897 0.000029284 0.000070520 41 6 0.000065270 -0.000114616 -0.000072463 42 17 -0.000018807 0.000035092 0.000027864 43 17 0.000006378 0.000007083 0.000033608 44 17 -0.000021440 0.000053974 -0.000050005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189344 RMS 0.000038621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176377 RMS 0.000018365 Search for a local minimum. Step number 25 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -6.12D-06 DEPred=-5.60D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 6.4945D-01 1.4224D-01 Trust test= 1.09D+00 RLast= 4.74D-02 DXMaxT set to 3.86D-01 ITU= 1 1 -1 1 -1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00198 0.00387 0.00569 0.00617 0.00976 Eigenvalues --- 0.01129 0.01262 0.01403 0.01466 0.01552 Eigenvalues --- 0.01588 0.01617 0.01625 0.01653 0.01850 Eigenvalues --- 0.01935 0.02125 0.02201 0.02284 0.02490 Eigenvalues --- 0.02876 0.03036 0.03144 0.03729 0.04147 Eigenvalues --- 0.04327 0.04476 0.04552 0.04772 0.04896 Eigenvalues --- 0.04927 0.05066 0.05209 0.05352 0.05520 Eigenvalues --- 0.05614 0.05789 0.05904 0.05962 0.06155 Eigenvalues --- 0.06258 0.06273 0.06556 0.06851 0.07071 Eigenvalues --- 0.07545 0.07702 0.08032 0.08184 0.08881 Eigenvalues --- 0.09034 0.09933 0.10101 0.10437 0.11066 Eigenvalues --- 0.11393 0.11530 0.11833 0.12363 0.12806 Eigenvalues --- 0.13303 0.13942 0.13999 0.15279 0.15362 Eigenvalues --- 0.15977 0.15993 0.16002 0.16005 0.16019 Eigenvalues --- 0.16037 0.16134 0.17306 0.18365 0.18552 Eigenvalues --- 0.21188 0.22380 0.22525 0.24038 0.24997 Eigenvalues --- 0.25147 0.25597 0.26175 0.26643 0.27067 Eigenvalues --- 0.27463 0.27646 0.29325 0.29676 0.29865 Eigenvalues --- 0.30129 0.31453 0.33582 0.34496 0.34611 Eigenvalues --- 0.34642 0.34762 0.34913 0.34968 0.35071 Eigenvalues --- 0.35339 0.36176 0.36495 0.38939 0.39065 Eigenvalues --- 0.40273 0.41020 0.42740 0.44191 0.44409 Eigenvalues --- 0.44710 0.45306 0.46565 0.46649 0.46770 Eigenvalues --- 0.46883 0.48267 0.49485 0.51600 0.54923 Eigenvalues --- 0.55308 0.55810 0.56026 0.56210 0.56352 Eigenvalues --- 0.68763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.12408535D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.51147 0.09307 1.53603 -0.12069 RFO-DIIS coefs: -0.01987 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00306126 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58723 0.00000 -0.00000 0.00000 -0.00000 2.58723 R2 2.42607 0.00003 -0.00001 0.00007 0.00005 2.42613 R3 2.60263 -0.00004 0.00004 -0.00010 -0.00006 2.60258 R4 2.89103 0.00001 0.00002 -0.00003 -0.00001 2.89102 R5 2.65795 -0.00005 -0.00001 -0.00016 -0.00017 2.65778 R6 2.65724 0.00004 0.00001 0.00009 0.00009 2.65733 R7 2.58129 0.00002 0.00002 0.00004 0.00005 2.58135 R8 2.89227 0.00001 0.00001 0.00003 0.00004 2.89231 R9 2.68005 0.00002 0.00004 0.00003 0.00007 2.68012 R10 2.05661 -0.00000 -0.00001 -0.00000 -0.00001 2.05660 R11 2.06051 -0.00001 -0.00001 -0.00001 -0.00002 2.06049 R12 2.91098 0.00003 0.00004 0.00014 0.00018 2.91117 R13 2.90228 -0.00002 0.00000 -0.00019 -0.00019 2.90209 R14 2.90849 -0.00001 -0.00000 -0.00007 -0.00007 2.90842 R15 2.72210 0.00002 0.00003 0.00011 0.00014 2.72224 R16 2.88080 -0.00003 -0.00006 -0.00004 -0.00010 2.88069 R17 2.66789 -0.00018 -0.00011 -0.00039 -0.00050 2.66740 R18 2.06391 0.00001 0.00002 0.00006 0.00008 2.06399 R19 2.91801 0.00005 0.00001 0.00030 0.00031 2.91832 R20 2.69429 0.00001 0.00000 0.00004 0.00005 2.69434 R21 2.05892 0.00002 -0.00003 0.00003 0.00000 2.05892 R22 2.90303 0.00000 -0.00002 0.00008 0.00006 2.90308 R23 2.66156 -0.00004 0.00002 -0.00009 -0.00007 2.66149 R24 2.88290 0.00001 -0.00000 0.00005 0.00005 2.88295 R25 2.70001 -0.00002 0.00003 -0.00006 -0.00003 2.69999 R26 2.05716 0.00000 0.00001 0.00000 0.00001 2.05717 R27 2.86574 -0.00001 -0.00002 -0.00005 -0.00007 2.86567 R28 2.06252 -0.00000 -0.00000 -0.00001 -0.00002 2.06250 R29 2.73597 0.00003 -0.00000 0.00008 0.00007 2.73604 R30 2.66392 -0.00002 0.00003 -0.00005 -0.00002 2.66390 R31 2.06040 -0.00002 -0.00002 -0.00000 -0.00003 2.06037 R32 2.65463 -0.00001 0.00001 -0.00003 -0.00002 2.65461 R33 2.06376 0.00001 0.00000 0.00002 0.00002 2.06378 R34 1.89947 0.00001 -0.00001 0.00002 0.00001 1.89949 R35 1.90097 -0.00001 0.00001 -0.00002 -0.00001 1.90096 R36 1.90199 -0.00001 0.00002 -0.00002 -0.00000 1.90199 R37 1.81575 0.00000 0.00000 0.00000 0.00000 1.81575 R38 1.82124 0.00002 0.00003 0.00004 0.00007 1.82131 R39 3.96619 0.00002 0.00460 0.00078 0.00538 3.97156 R40 1.81942 0.00000 0.00000 0.00001 0.00001 1.81944 R41 1.80735 -0.00000 -0.00000 -0.00000 -0.00001 1.80735 R42 1.81128 0.00000 -0.00000 -0.00000 -0.00000 1.81128 R43 1.80885 0.00001 0.00002 -0.00001 0.00002 1.80887 R44 2.05275 -0.00006 -0.00007 -0.00015 -0.00022 2.05253 R45 3.34556 0.00004 0.00008 0.00018 0.00026 3.34582 R46 3.34628 -0.00002 -0.00003 -0.00006 -0.00009 3.34619 R47 3.33645 -0.00007 -0.00015 -0.00025 -0.00040 3.33605 A1 2.20371 -0.00002 -0.00000 -0.00008 -0.00008 2.20363 A2 1.98968 0.00002 -0.00002 0.00006 0.00004 1.98972 A3 2.08970 0.00000 0.00002 0.00002 0.00004 2.08974 A4 1.90294 0.00001 -0.00003 0.00018 0.00015 1.90309 A5 1.94610 -0.00001 0.00005 -0.00012 -0.00007 1.94603 A6 1.90532 0.00001 0.00003 -0.00000 0.00003 1.90535 A7 1.92861 0.00001 -0.00004 0.00001 -0.00004 1.92857 A8 1.89706 -0.00001 -0.00000 0.00001 0.00001 1.89706 A9 1.88302 -0.00000 -0.00000 -0.00007 -0.00008 1.88295 A10 1.92241 0.00003 -0.00010 0.00025 0.00016 1.92257 A11 1.94183 -0.00001 0.00002 -0.00001 0.00001 1.94184 A12 1.89171 -0.00000 0.00007 -0.00002 0.00005 1.89176 A13 1.94737 -0.00002 -0.00002 -0.00009 -0.00011 1.94726 A14 1.85874 -0.00001 0.00002 -0.00012 -0.00010 1.85864 A15 1.89892 0.00000 0.00001 -0.00002 -0.00001 1.89891 A16 1.85172 0.00001 0.00002 0.00024 0.00026 1.85198 A17 1.86429 -0.00001 -0.00004 0.00000 -0.00004 1.86425 A18 1.89175 0.00000 -0.00004 -0.00004 -0.00008 1.89167 A19 1.93775 0.00001 0.00008 -0.00009 -0.00002 1.93774 A20 1.97939 0.00000 0.00001 0.00007 0.00007 1.97946 A21 1.93288 -0.00001 -0.00003 -0.00015 -0.00018 1.93270 A22 1.90730 -0.00000 -0.00008 0.00001 -0.00007 1.90724 A23 1.94652 0.00000 0.00003 -0.00009 -0.00006 1.94645 A24 1.88426 0.00000 -0.00005 -0.00003 -0.00008 1.88417 A25 1.91859 0.00000 0.00011 0.00014 0.00026 1.91884 A26 1.88936 -0.00001 -0.00011 -0.00021 -0.00032 1.88904 A27 1.91664 0.00000 0.00009 0.00017 0.00026 1.91690 A28 1.92296 -0.00001 0.00001 -0.00004 -0.00003 1.92293 A29 1.94141 0.00001 0.00006 0.00004 0.00009 1.94150 A30 1.92214 -0.00000 0.00007 -0.00000 0.00006 1.92221 A31 1.88570 -0.00001 0.00003 -0.00024 -0.00020 1.88550 A32 1.93913 0.00002 -0.00006 0.00032 0.00026 1.93939 A33 1.85127 -0.00000 -0.00011 -0.00008 -0.00019 1.85108 A34 1.94836 0.00000 -0.00015 0.00006 -0.00008 1.94827 A35 1.94788 -0.00000 0.00021 -0.00027 -0.00005 1.94782 A36 1.89293 -0.00001 -0.00003 -0.00010 -0.00013 1.89281 A37 1.83618 -0.00000 -0.00002 0.00004 0.00002 1.83621 A38 1.94299 0.00001 0.00007 0.00026 0.00033 1.94332 A39 1.89506 -0.00000 -0.00008 0.00000 -0.00008 1.89498 A40 1.91590 0.00000 -0.00009 0.00012 0.00003 1.91593 A41 1.88500 0.00000 0.00007 -0.00003 0.00004 1.88504 A42 1.93173 -0.00000 0.00001 0.00000 0.00001 1.93174 A43 1.93895 0.00000 -0.00002 -0.00000 -0.00002 1.93893 A44 1.93611 0.00000 0.00002 -0.00004 -0.00002 1.93609 A45 1.85487 -0.00000 0.00001 -0.00005 -0.00004 1.85483 A46 1.90826 0.00000 0.00001 -0.00008 -0.00007 1.90819 A47 1.95528 0.00001 0.00008 -0.00011 -0.00003 1.95524 A48 1.87984 0.00000 -0.00004 0.00016 0.00012 1.87996 A49 1.99326 -0.00001 0.00001 0.00001 0.00002 1.99328 A50 1.87562 -0.00000 0.00000 -0.00003 -0.00003 1.87559 A51 1.84558 -0.00000 -0.00007 0.00007 0.00000 1.84558 A52 1.88106 0.00000 0.00000 -0.00005 -0.00005 1.88101 A53 1.88491 0.00000 0.00002 0.00008 0.00010 1.88501 A54 1.93769 0.00001 0.00008 0.00003 0.00011 1.93780 A55 1.92274 -0.00000 -0.00001 -0.00002 -0.00003 1.92271 A56 1.92332 -0.00000 -0.00000 -0.00011 -0.00011 1.92321 A57 1.91358 -0.00000 -0.00008 0.00007 -0.00001 1.91357 A58 1.87445 -0.00000 -0.00002 -0.00000 -0.00002 1.87443 A59 1.95172 0.00001 0.00005 -0.00004 0.00001 1.95173 A60 1.87477 0.00000 -0.00000 0.00012 0.00012 1.87488 A61 1.92992 -0.00000 0.00004 -0.00010 -0.00006 1.92986 A62 1.89758 0.00000 -0.00006 -0.00001 -0.00006 1.89751 A63 1.93310 -0.00000 -0.00001 0.00004 0.00002 1.93312 A64 2.15033 0.00001 0.00006 -0.00003 0.00003 2.15037 A65 2.02800 0.00002 -0.00004 0.00011 0.00007 2.02807 A66 2.02611 -0.00002 -0.00001 -0.00015 -0.00016 2.02595 A67 2.03810 0.00001 -0.00002 0.00001 -0.00001 2.03808 A68 1.97240 0.00001 -0.00005 0.00015 0.00010 1.97249 A69 2.02669 0.00001 -0.00004 0.00010 0.00007 2.02675 A70 1.97863 -0.00000 -0.00005 0.00007 0.00002 1.97866 A71 1.96152 0.00001 -0.00001 0.00009 0.00008 1.96160 A72 1.97289 -0.00000 0.00002 -0.00008 -0.00006 1.97283 A73 1.89512 0.00000 0.00001 -0.00001 0.00000 1.89513 A74 1.84263 -0.00002 -0.00006 -0.00034 -0.00040 1.84223 A75 1.89481 -0.00004 -0.00028 -0.00041 -0.00069 1.89412 A76 2.08754 0.00004 0.00019 0.00039 0.00058 2.08812 A77 1.85485 -0.00001 -0.00002 -0.00004 -0.00006 1.85479 A78 1.90602 0.00000 0.00002 -0.00003 -0.00001 1.90602 A79 1.88115 -0.00000 -0.00000 -0.00000 -0.00001 1.88114 A80 1.91091 -0.00001 0.00002 -0.00004 -0.00002 1.91089 A81 1.87824 0.00005 0.00024 -0.00017 0.00006 1.87830 A82 1.88441 0.00006 -0.00018 0.00032 0.00015 1.88456 A83 1.89684 0.00003 0.00005 0.00009 0.00016 1.89700 A84 1.93003 -0.00002 -0.00005 -0.00006 -0.00014 1.92990 A85 1.93648 -0.00006 0.00002 -0.00016 -0.00015 1.93633 A86 1.93583 -0.00004 -0.00008 -0.00001 -0.00006 1.93577 A87 2.85323 -0.00002 -0.00487 -0.00013 -0.00501 2.84822 A88 3.24054 -0.00005 -0.00082 -0.00022 -0.00102 3.23952 D1 -0.06013 -0.00000 0.00001 0.00005 0.00006 -0.06007 D2 -2.76872 0.00000 -0.00003 0.00026 0.00023 -2.76849 D3 3.06659 -0.00001 0.00011 -0.00026 -0.00015 3.06643 D4 0.35800 -0.00000 0.00007 -0.00005 0.00002 0.35802 D5 0.12101 -0.00000 0.00013 -0.00044 -0.00031 0.12070 D6 -3.00494 0.00000 0.00004 -0.00012 -0.00008 -3.00502 D7 2.96345 -0.00000 -0.00001 -0.00042 -0.00042 2.96303 D8 0.63370 -0.00002 0.00016 -0.00079 -0.00063 0.63307 D9 -0.19195 -0.00001 0.00008 -0.00070 -0.00062 -0.19257 D10 -2.52170 -0.00002 0.00025 -0.00108 -0.00083 -2.52253 D11 -1.11861 -0.00001 -0.00005 0.00013 0.00008 -1.11853 D12 3.04432 -0.00000 -0.00012 0.00028 0.00016 3.04447 D13 0.91990 -0.00001 -0.00013 0.00018 0.00005 0.91995 D14 1.01562 0.00000 -0.00010 0.00018 0.00008 1.01570 D15 -1.10465 0.00000 -0.00017 0.00033 0.00017 -1.10448 D16 3.05412 -0.00000 -0.00018 0.00024 0.00006 3.05418 D17 3.09447 -0.00001 -0.00005 0.00002 -0.00004 3.09443 D18 0.97420 -0.00000 -0.00012 0.00017 0.00005 0.97425 D19 -1.15021 -0.00001 -0.00013 0.00007 -0.00006 -1.15028 D20 1.10930 -0.00001 -0.00005 -0.00024 -0.00030 1.10900 D21 -1.03543 -0.00001 -0.00007 -0.00022 -0.00028 -1.03572 D22 -3.09861 -0.00000 -0.00004 -0.00014 -0.00018 -3.09878 D23 -1.08990 -0.00000 0.00002 -0.00005 -0.00003 -1.08993 D24 1.02948 0.00000 -0.00001 0.00010 0.00009 1.02957 D25 3.10122 -0.00000 -0.00004 0.00007 0.00003 3.10125 D26 -2.97837 0.00001 0.00012 0.00015 0.00027 -2.97810 D27 1.23103 -0.00000 0.00013 -0.00007 0.00007 1.23110 D28 -0.86075 -0.00000 0.00019 -0.00004 0.00015 -0.86060 D29 1.29595 0.00000 -0.00035 -0.00012 -0.00048 1.29547 D30 -2.93784 -0.00000 -0.00033 -0.00020 -0.00054 -2.93837 D31 -0.85099 -0.00001 -0.00032 -0.00042 -0.00075 -0.85174 D32 -0.87290 0.00000 -0.00027 -0.00018 -0.00045 -0.87335 D33 1.17650 -0.00000 -0.00026 -0.00026 -0.00051 1.17599 D34 -3.01984 -0.00001 -0.00024 -0.00048 -0.00072 -3.02056 D35 -2.96006 0.00000 -0.00034 -0.00014 -0.00048 -2.96054 D36 -0.91066 -0.00000 -0.00033 -0.00021 -0.00054 -0.91120 D37 1.17619 -0.00001 -0.00032 -0.00044 -0.00075 1.17544 D38 -1.51094 0.00002 0.00032 0.00116 0.00148 -1.50946 D39 0.65470 0.00003 0.00026 0.00127 0.00153 0.65623 D40 2.72450 0.00001 0.00028 0.00112 0.00140 2.72590 D41 1.07385 0.00001 -0.00002 -0.00002 -0.00004 1.07381 D42 -3.08449 0.00001 0.00009 0.00011 0.00019 -3.08430 D43 -0.97742 0.00001 0.00018 0.00024 0.00042 -0.97699 D44 -0.99453 -0.00001 -0.00010 -0.00003 -0.00013 -0.99467 D45 1.13031 -0.00000 0.00000 0.00010 0.00010 1.13041 D46 -3.04580 0.00000 0.00010 0.00023 0.00033 -3.04547 D47 -3.07792 0.00001 -0.00002 0.00017 0.00014 -3.07777 D48 -0.95307 0.00002 0.00008 0.00030 0.00038 -0.95269 D49 1.15400 0.00002 0.00018 0.00043 0.00061 1.15461 D50 -1.08412 0.00000 -0.00004 0.00013 0.00009 -1.08403 D51 2.97131 0.00000 -0.00012 0.00027 0.00015 2.97146 D52 0.94887 0.00000 -0.00006 0.00014 0.00009 0.94896 D53 0.93504 0.00000 -0.00003 0.00022 0.00018 0.93522 D54 -1.29271 0.00000 -0.00012 0.00035 0.00024 -1.29248 D55 2.96803 0.00000 -0.00005 0.00023 0.00018 2.96821 D56 3.12450 -0.00001 -0.00000 -0.00001 -0.00002 3.12449 D57 0.89675 -0.00000 -0.00009 0.00012 0.00004 0.89679 D58 -1.12569 -0.00001 -0.00002 -0.00000 -0.00002 -1.12572 D59 1.05975 0.00000 0.00014 -0.00006 0.00007 1.05983 D60 -3.08957 0.00001 0.00020 -0.00017 0.00003 -3.08954 D61 -0.96374 0.00000 0.00018 -0.00020 -0.00002 -0.96376 D62 -0.95161 -0.00001 0.00009 -0.00029 -0.00020 -0.95181 D63 1.18225 -0.00000 0.00016 -0.00040 -0.00024 1.18201 D64 -2.97511 -0.00001 0.00014 -0.00043 -0.00029 -2.97540 D65 3.11632 -0.00001 0.00005 -0.00019 -0.00014 3.11617 D66 -1.03300 -0.00000 0.00012 -0.00030 -0.00019 -1.03319 D67 1.09282 -0.00001 0.00009 -0.00032 -0.00023 1.09259 D68 -2.58915 -0.00001 -0.00008 -0.00001 -0.00008 -2.58923 D69 -0.53775 0.00001 -0.00007 0.00030 0.00023 -0.53753 D70 1.65431 0.00001 0.00001 0.00010 0.00011 1.65443 D71 -1.11469 0.00001 -0.00003 0.00020 0.00016 -1.11453 D72 0.97602 -0.00001 0.00005 -0.00010 -0.00005 0.97597 D73 3.02338 -0.00001 -0.00001 -0.00018 -0.00019 3.02319 D74 3.02688 0.00000 -0.00009 0.00021 0.00012 3.02701 D75 -1.16559 -0.00001 -0.00000 -0.00009 -0.00009 -1.16569 D76 0.88177 -0.00001 -0.00007 -0.00017 -0.00023 0.88154 D77 0.93336 0.00000 -0.00020 0.00005 -0.00015 0.93321 D78 3.02407 -0.00001 -0.00011 -0.00025 -0.00037 3.02371 D79 -1.21175 -0.00001 -0.00017 -0.00033 -0.00051 -1.21226 D80 0.77109 0.00001 -0.00001 0.00039 0.00038 0.77147 D81 3.02944 0.00002 0.00001 0.00038 0.00039 3.02984 D82 2.88938 0.00001 -0.00001 0.00044 0.00043 2.88982 D83 -1.13544 0.00002 0.00001 0.00044 0.00044 -1.13500 D84 -1.31694 0.00000 -0.00002 0.00038 0.00036 -1.31658 D85 0.94142 0.00002 -0.00001 0.00037 0.00037 0.94179 D86 -3.08751 0.00000 0.00032 -0.00038 -0.00006 -3.08758 D87 1.08005 0.00000 0.00015 -0.00012 0.00003 1.08008 D88 -0.96935 0.00000 0.00022 -0.00028 -0.00006 -0.96941 D89 1.07154 0.00000 0.00022 -0.00025 -0.00003 1.07151 D90 -1.04408 0.00001 0.00006 0.00001 0.00006 -1.04402 D91 -3.09348 0.00000 0.00013 -0.00015 -0.00002 -3.09351 D92 -0.95238 0.00000 0.00037 -0.00019 0.00017 -0.95221 D93 -3.06801 0.00001 0.00020 0.00007 0.00027 -3.06774 D94 1.16578 0.00000 0.00027 -0.00009 0.00018 1.16596 D95 -1.04208 0.00001 0.00000 0.00025 0.00025 -1.04183 D96 1.07061 0.00000 0.00007 0.00007 0.00014 1.07075 D97 -3.13207 0.00001 -0.00004 0.00028 0.00024 -3.13183 D98 3.08219 0.00000 -0.00002 0.00010 0.00009 3.08227 D99 -1.08458 0.00000 -0.00005 0.00015 0.00011 -1.08447 D100 0.93921 0.00000 0.00001 0.00007 0.00009 0.93930 D101 -1.08506 0.00000 -0.00009 0.00006 -0.00003 -1.08509 D102 1.03136 0.00000 -0.00012 0.00011 -0.00001 1.03135 D103 3.05515 -0.00000 -0.00006 0.00003 -0.00003 3.05512 D104 0.99660 0.00001 -0.00006 0.00038 0.00033 0.99693 D105 3.11302 0.00002 -0.00009 0.00044 0.00035 3.11336 D106 -1.14638 0.00001 -0.00003 0.00035 0.00033 -1.14605 D107 0.66552 0.00002 0.00026 0.00109 0.00135 0.66687 D108 -1.48466 0.00001 0.00042 0.00091 0.00133 -1.48333 D109 2.78516 0.00001 0.00045 0.00071 0.00117 2.78632 D110 1.13456 0.00000 0.00005 -0.00014 -0.00009 1.13446 D111 -2.94238 0.00001 0.00018 -0.00035 -0.00018 -2.94255 D112 -0.90111 0.00000 0.00009 -0.00028 -0.00019 -0.90129 D113 -0.94911 -0.00000 0.00003 -0.00018 -0.00015 -0.94926 D114 1.25714 0.00001 0.00016 -0.00039 -0.00023 1.25691 D115 -2.98478 -0.00000 0.00008 -0.00032 -0.00024 -2.98501 D116 -3.00824 0.00000 0.00002 -0.00009 -0.00007 -3.00831 D117 -0.80199 0.00001 0.00014 -0.00030 -0.00016 -0.80215 D118 1.23928 0.00000 0.00006 -0.00022 -0.00016 1.23912 D119 -1.05567 0.00000 0.00006 -0.00005 0.00002 -1.05565 D120 1.04637 0.00000 -0.00001 0.00008 0.00007 1.04644 D121 -3.12907 0.00000 0.00001 -0.00000 0.00001 -3.12907 D122 -0.78527 -0.00000 0.00022 -0.00043 -0.00021 -0.78548 D123 -2.86219 0.00000 0.00022 -0.00042 -0.00020 -2.86239 D124 1.32262 0.00000 0.00027 -0.00058 -0.00032 1.32230 D125 -2.96682 -0.00000 0.00013 -0.00023 -0.00010 -2.96692 D126 1.23944 -0.00000 0.00013 -0.00023 -0.00010 1.23935 D127 -0.85893 -0.00000 0.00018 -0.00039 -0.00021 -0.85914 D128 1.25785 0.00000 0.00017 -0.00025 -0.00007 1.25777 D129 -0.81907 0.00000 0.00017 -0.00024 -0.00007 -0.81914 D130 -2.91745 0.00001 0.00022 -0.00040 -0.00018 -2.91763 D131 0.40618 0.00000 -0.00020 0.00039 0.00019 0.40637 D132 3.11520 0.00000 -0.00017 0.00024 0.00007 3.11527 D133 2.45880 0.00000 -0.00018 0.00045 0.00027 2.45906 D134 -1.11537 0.00001 -0.00015 0.00030 0.00015 -1.11523 D135 -1.71069 -0.00001 -0.00029 0.00045 0.00016 -1.71053 D136 0.99832 -0.00000 -0.00026 0.00030 0.00004 0.99836 D137 -2.62057 -0.00000 0.00049 -0.00012 0.00037 -2.62020 D138 1.61239 -0.00001 0.00048 -0.00009 0.00039 1.61277 D139 -0.50712 0.00000 0.00054 0.00002 0.00056 -0.50657 D140 -0.93291 -0.00000 -0.00022 -0.00007 -0.00029 -0.93320 D141 -3.02084 -0.00000 -0.00025 0.00003 -0.00023 -3.02107 D142 1.15757 0.00000 -0.00020 0.00008 -0.00012 1.15744 D143 -0.47058 0.00001 -0.00621 0.00041 -0.00581 -0.47639 D144 1.52443 0.00002 -0.00754 0.00035 -0.00716 1.51727 D145 -2.56576 0.00002 -0.00791 0.00068 -0.00724 -2.57300 D146 1.60069 -0.00001 -0.00658 -0.00015 -0.00675 1.59394 D147 -2.68748 -0.00000 -0.00791 -0.00021 -0.00810 -2.69558 D148 -0.49448 0.00000 -0.00828 0.00011 -0.00819 -0.50267 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.030016 0.001800 NO RMS Displacement 0.003062 0.001200 NO Predicted change in Energy=-3.978963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992674 0.125494 0.755443 2 6 0 -0.755916 -1.346715 -1.243584 3 6 0 -3.342624 0.823489 -0.398283 4 6 0 0.765654 -0.479740 0.502948 5 6 0 -0.357385 -0.750197 1.522185 6 6 0 -1.704869 -0.701314 0.811071 7 6 0 -1.963534 0.716742 0.256909 8 6 0 -0.835457 0.965604 -0.755788 9 6 0 0.513556 0.932932 -0.044079 10 6 0 1.672455 1.432408 -0.884966 11 6 0 0.622647 -1.535579 -0.607678 12 7 0 2.897348 1.122591 -0.177913 13 7 0 2.032186 -0.615514 1.175732 14 7 0 4.266730 -0.066583 1.241895 15 8 0 -1.745786 -1.616385 -0.281554 16 8 0 -0.911774 -0.048026 -1.759838 17 8 0 -0.897843 -2.228753 -2.276927 18 8 0 -0.192136 -2.001014 2.155079 19 8 0 -1.876477 1.687992 1.273117 20 8 0 1.535275 2.827782 -1.030903 21 8 0 1.655380 -1.403078 -1.550682 22 8 0 -4.354327 0.856869 0.595096 23 1 0 -3.505737 0.015133 -1.108466 24 1 0 -3.398586 1.774247 -0.929155 25 1 0 -0.335105 0.047955 2.267431 26 1 0 -2.499082 -1.008005 1.490964 27 1 0 -0.981673 1.914629 -1.268657 28 1 0 0.451091 1.612591 0.807613 29 1 0 1.675204 0.959716 -1.867469 30 1 0 0.639426 -2.527980 -0.152098 31 1 0 3.751758 1.381091 -0.639993 32 1 0 4.295503 -0.682142 2.036997 33 1 0 4.826388 0.761872 1.357939 34 1 0 0.743677 -2.055654 2.379075 35 1 0 -2.742881 1.718653 1.691920 36 1 0 1.915239 3.095580 -1.866741 37 1 0 1.468665 -2.001986 -2.275349 38 1 0 -4.600029 -0.037742 0.830801 39 1 0 -1.697697 -2.007114 -2.761024 40 1 0 -1.636015 -2.177778 3.671968 41 6 0 -2.503394 -1.999771 4.301013 42 17 0 -2.643649 -0.250790 4.538013 43 17 0 -3.927875 -2.629833 3.458781 44 17 0 -2.264558 -2.828171 5.841538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496158 0.000000 3 C 6.477213 3.480715 0.000000 4 C 2.321568 2.473296 4.403246 0.000000 5 C 3.546495 2.857296 3.882827 1.540523 0.000000 6 C 4.770075 2.353436 2.543581 2.499504 1.524397 7 C 5.016185 2.822707 1.530543 2.990080 2.516456 8 C 4.200499 2.364548 2.536513 2.497396 2.891658 9 C 2.727127 2.871787 3.873960 1.535719 2.458586 10 C 2.478294 3.707980 5.075299 2.530790 3.831239 11 C 3.199108 1.529864 4.618704 1.539070 2.472570 12 N 1.369103 4.536459 6.251022 2.752299 4.122008 13 N 1.283851 3.763145 5.782460 1.440547 2.418310 14 N 1.377225 5.748332 7.834838 3.601982 4.682770 15 O 5.153883 1.406438 2.918305 2.866136 2.435449 16 O 4.647738 1.406201 2.919316 2.849622 3.401775 17 O 5.465699 1.365991 4.338484 3.681572 4.112356 18 O 4.077259 3.506689 4.941968 2.441552 1.411525 19 O 5.139847 4.098645 2.385484 3.503296 2.883478 20 O 3.552099 4.766677 5.311431 3.726220 4.785641 21 O 3.072964 2.431426 5.591572 2.421066 3.730951 22 O 7.385056 4.602726 1.418259 5.292374 4.406552 23 H 6.761337 3.071547 1.088303 4.591986 4.173509 24 H 6.812082 4.101581 1.090365 4.946946 4.650891 25 H 3.655986 3.801239 4.093002 2.145585 1.092216 26 H 5.655546 3.260538 2.763185 3.451629 2.157384 27 H 4.805561 3.269244 2.742668 3.453221 3.908943 28 H 2.945135 3.797600 4.058219 2.137666 2.597501 29 H 3.051446 3.408694 5.230264 2.918593 4.306388 30 H 3.660919 2.129251 5.210535 2.154137 2.637682 31 H 2.024839 5.303242 7.120366 3.699435 5.109057 32 H 1.998004 6.059761 8.157113 3.854102 4.681776 33 H 2.032359 6.509699 8.355889 4.331532 5.402299 34 H 3.528679 3.984349 5.718483 2.450274 1.910711 35 H 6.025922 4.686331 2.351587 4.307715 3.437241 36 H 4.105865 5.220859 5.913027 4.440707 5.607107 37 H 4.004308 2.538243 5.886866 3.245057 4.395760 38 H 7.594831 4.560009 1.957915 5.393830 4.357250 39 H 6.238040 1.904128 4.037406 4.365144 4.660704 40 H 5.935987 5.062400 5.337327 4.323660 2.880008 41 C 6.877106 5.850019 5.546034 5.236647 3.726751 42 Cl 6.798350 6.179924 5.099967 5.287487 3.817280 43 Cl 7.924258 5.815493 5.210077 5.948871 4.475694 44 Cl 7.888663 7.393895 7.309735 6.572508 5.158691 6 7 8 9 10 6 C 0.000000 7 C 1.544308 0.000000 8 C 2.447353 1.536244 0.000000 9 C 2.885039 2.504657 1.525592 0.000000 10 C 4.340003 3.877689 2.554254 1.516448 0.000000 11 C 2.850644 3.536777 2.898951 2.534382 3.160369 12 N 5.048278 4.897138 3.780531 2.395067 1.447851 13 N 3.755785 4.311024 3.801852 2.488345 2.927433 14 N 6.020672 6.356099 5.575702 4.091342 3.674340 15 O 1.425783 2.404337 2.778536 3.414679 4.619915 16 O 2.768638 2.399654 1.428771 2.436734 3.104082 17 O 3.538374 4.028891 3.538597 4.119940 4.684878 18 O 2.404982 3.758603 4.205690 3.733944 4.950450 19 O 2.439615 1.408398 2.392076 2.831498 4.161438 20 O 5.132827 4.284462 3.027171 2.368161 1.409676 21 O 4.166728 4.567008 3.527999 3.005089 2.912637 22 O 3.081268 2.418656 3.770830 4.910256 6.232490 23 H 2.727828 2.175980 2.856251 4.257932 5.373294 24 H 3.467775 2.141130 2.693249 4.098295 5.082742 25 H 2.135098 2.672314 3.198795 2.616579 3.985551 26 H 1.089536 2.187340 3.422086 3.898664 5.385385 27 H 3.419274 2.174013 1.088606 2.167724 2.724730 28 H 3.162646 2.633674 2.125563 1.091429 2.094998 29 H 4.621524 4.220478 2.745776 2.162151 1.090302 30 H 3.124119 4.179822 3.839902 3.464884 4.157993 31 H 6.018037 5.823260 4.607448 3.322938 2.094313 32 H 6.124355 6.655910 6.069716 4.608955 4.459772 33 H 6.715452 6.878761 6.046969 4.538220 3.927790 34 H 3.207530 4.418005 4.631310 3.854384 4.866535 35 H 2.776618 1.915845 3.193215 3.772987 5.120300 36 H 5.890013 5.021319 3.652032 3.156558 1.946528 37 H 4.614006 5.058044 4.052731 3.808483 3.710762 38 H 2.970298 2.801732 4.206658 5.277913 6.667027 39 H 3.803292 4.074062 3.688018 4.573325 5.167962 40 H 3.220158 4.488668 5.488785 5.301525 6.689174 41 C 3.808324 4.901599 6.094809 6.048352 7.490790 42 Cl 3.869675 4.441456 5.724815 5.688999 7.132364 43 Cl 3.958701 5.030923 6.344510 6.685030 8.169066 44 Cl 5.490207 6.621564 7.743369 7.516934 8.882480 11 12 13 14 15 11 C 0.000000 12 N 3.524887 0.000000 13 N 2.452319 2.366827 0.000000 14 N 4.342604 2.303301 2.301932 0.000000 15 O 2.392145 5.391792 4.171150 6.393210 0.000000 16 O 2.427908 4.287451 4.196012 5.985620 2.310984 17 O 2.361942 5.480952 4.807126 6.612859 2.252891 18 O 2.917761 4.974402 2.797560 4.945445 2.915295 19 O 4.491595 5.021411 4.537982 6.388936 3.654174 20 O 4.477827 2.343184 4.119763 4.582991 5.574720 21 O 1.404760 3.131451 2.862791 4.050168 3.636498 22 O 5.651614 7.297598 6.579712 8.694466 3.699998 23 H 4.438361 6.564440 6.023609 8.120475 2.538319 24 H 5.218104 6.373994 6.295617 8.176746 3.827207 25 H 3.419228 4.193244 2.689994 4.716114 3.355201 26 H 3.798397 6.037055 4.559146 6.835534 2.019752 27 H 3.861952 4.106562 4.632495 6.146040 3.745170 28 H 3.455930 2.682449 2.756778 4.191339 4.054483 29 H 2.986879 2.091594 3.445266 4.175816 4.566683 30 H 1.092105 4.292498 2.713012 4.599894 2.556756 31 H 4.277774 1.005165 3.200034 2.429497 6.271868 32 H 4.605706 3.180837 2.422564 1.005947 6.538016 33 H 5.178163 2.492019 3.120570 1.006489 7.178963 34 H 3.034109 4.612779 2.276465 4.202557 3.670058 35 H 5.215837 5.971913 5.340043 7.247361 4.001409 36 H 4.970279 2.776574 4.800265 5.019204 6.174020 37 H 1.927281 4.025339 3.761625 4.893461 3.802184 38 H 5.620416 7.653400 6.666264 8.876331 3.446178 39 H 3.200507 6.130412 5.598806 7.440660 2.510529 40 H 4.881530 6.801867 4.703994 6.723451 3.994689 41 C 5.838052 7.679709 5.679352 7.676588 4.660566 42 Cl 6.228764 7.404646 5.770736 7.658438 5.089129 43 Cl 6.200059 8.595923 6.692692 8.867716 4.447324 44 Cl 7.183254 8.859322 6.717709 8.452267 6.263370 16 17 18 19 20 16 O 0.000000 17 O 2.241237 0.000000 18 O 4.433804 4.493614 0.000000 19 O 3.625360 5.376005 4.150136 0.000000 20 O 3.845734 5.748146 6.037525 4.271731 0.000000 21 O 2.910359 2.779949 4.183720 5.477461 4.264361 22 O 4.267988 5.451317 5.284399 2.700040 6.419952 23 H 2.675242 3.633378 5.069075 3.335398 5.773111 24 H 3.192953 4.908585 5.834930 2.678481 5.046115 25 H 4.069479 5.113831 2.057021 2.460531 4.701571 26 H 3.742836 4.272142 2.597905 2.775517 6.111392 27 H 2.024392 4.265120 5.260950 2.704192 2.688011 28 H 3.347664 5.107830 3.909929 2.374859 2.456071 29 H 2.778413 4.117591 5.332333 4.796677 2.051608 30 H 3.337847 2.639627 2.508437 5.112282 5.500820 31 H 5.004494 6.109772 5.899607 5.952412 2.675542 32 H 6.475631 6.926239 4.678918 6.655403 5.417604 33 H 6.580500 7.410999 5.783992 6.767075 4.561357 34 H 4.888936 4.939930 0.963798 4.701408 6.008538 35 H 4.288210 5.893889 4.533954 0.962804 5.191006 36 H 4.229147 6.035743 6.825785 5.120266 0.956407 37 H 3.122531 2.377348 4.731486 6.115352 4.987960 38 H 4.507188 5.307040 5.003765 3.254464 7.022757 39 H 2.336252 0.960854 5.141481 5.473579 6.068084 40 H 5.879191 5.994734 2.101661 4.555929 7.565032 41 C 6.563268 6.774919 3.153878 4.812564 8.248966 42 Cl 6.534787 7.307776 3.840778 3.873884 7.612742 43 Cl 6.557178 6.499254 4.006344 5.256327 8.932460 44 Cl 8.206105 8.254495 4.309188 6.435589 9.677757 21 22 23 24 25 21 O 0.000000 22 O 6.769661 0.000000 23 H 5.370661 2.081045 0.000000 24 H 6.002021 2.019496 1.771472 0.000000 25 H 4.543734 4.427776 4.631486 4.752175 0.000000 26 H 5.164034 2.778898 2.969378 3.795657 2.529970 27 H 4.247443 3.995901 3.163011 2.444675 4.050486 28 H 4.013244 4.869119 4.677576 4.226406 2.279750 29 H 2.384019 6.513835 5.320758 5.223718 4.687222 30 H 2.062426 6.078904 4.956253 5.951345 3.665962 31 H 3.602188 8.216378 7.399766 7.166980 5.189684 32 H 4.512366 8.903212 8.440347 8.604121 4.693470 33 H 4.816885 9.212844 8.721529 8.596854 5.289411 34 H 4.086570 6.136369 5.874404 6.539944 2.366729 35 H 6.293201 2.131303 3.365426 2.702420 2.986609 36 H 4.517228 7.097882 6.281011 5.555333 5.607446 37 H 0.958486 7.093641 5.493183 6.305736 5.300255 38 H 6.831233 0.957212 2.227336 2.797179 4.501203 39 H 3.615648 5.150109 3.176388 4.532930 5.600476 40 H 6.221697 5.105433 5.581869 6.316287 2.935809 41 C 7.203734 5.031916 5.858925 6.511470 3.609725 42 Cl 7.541991 4.438460 5.718097 5.878829 3.251794 43 Cl 7.600815 4.532069 5.294695 6.239395 4.636579 44 Cl 8.487740 6.743279 7.611009 8.265020 4.976860 26 27 28 29 30 26 H 0.000000 27 H 4.296490 0.000000 28 H 4.004748 2.540657 0.000000 29 H 5.707509 2.886075 3.013430 0.000000 30 H 3.854894 4.859160 4.254508 4.022357 0.000000 31 H 7.022945 4.804711 3.611586 2.448741 5.020506 32 H 6.824274 6.746788 4.642917 4.980614 4.643937 33 H 7.537418 6.477764 4.491081 4.513575 5.534798 34 H 3.521618 5.660912 4.001390 5.290873 2.576975 35 H 2.744902 3.450402 3.315826 5.724046 5.733611 36 H 6.899262 3.185035 3.390451 2.149310 6.015989 37 H 5.560227 4.728368 4.858526 2.996782 2.339338 38 H 2.406492 4.616489 5.313939 6.903196 5.883814 39 H 4.440703 4.256750 5.518580 4.580063 3.541178 40 H 2.621074 6.448700 5.189165 7.175890 4.463603 41 C 2.979932 6.975628 5.829407 8.016821 5.475995 42 Cl 3.143053 6.416278 5.192831 7.819720 6.161276 43 Cl 2.923026 7.188943 6.648473 8.523397 5.823149 44 Cl 4.721811 8.642616 7.241237 9.449794 6.666852 31 32 33 34 35 31 H 0.000000 32 H 3.423283 0.000000 33 H 2.351594 1.681706 0.000000 34 H 5.474901 3.823482 5.064554 0.000000 35 H 6.908842 7.444578 7.636806 5.183981 0.000000 36 H 2.795923 5.930937 4.931485 6.777516 6.021468 37 H 4.396831 5.322531 5.666922 4.710855 6.878917 38 H 8.598178 9.000035 9.474946 5.918134 2.697304 39 H 6.758348 7.790700 8.197367 5.690632 5.899361 40 H 7.764448 6.331900 7.467190 2.710981 4.508649 41 C 8.658562 7.286076 8.367441 3.773650 4.548780 42 Cl 8.389041 7.388706 8.181676 4.403695 3.462485 43 Cl 9.584583 8.569651 9.620516 4.828959 4.841007 44 Cl 9.794090 7.881267 9.125382 4.651335 6.174280 36 37 38 39 40 36 H 0.000000 37 H 5.133378 0.000000 38 H 7.716421 7.094749 0.000000 39 H 6.315895 3.203397 5.020275 0.000000 40 H 8.431904 6.711223 4.630050 6.435551 0.000000 41 C 9.139371 7.682825 4.504199 7.107853 1.086154 42 Cl 8.544152 8.148603 4.197170 7.566733 2.340651 43 Cl 9.761328 7.899182 3.751934 6.636825 2.345725 44 Cl 10.582018 8.972369 6.192609 8.660228 2.350556 41 42 43 44 41 C 0.000000 42 Cl 1.770530 0.000000 43 Cl 1.770729 2.910984 0.000000 44 Cl 1.765363 2.913036 2.912644 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.871397 -2.512223 -0.281569 2 6 0 -1.406692 1.272200 1.654461 3 6 0 0.146438 3.195911 -0.795540 4 6 0 -1.432349 -0.774931 0.266733 5 6 0 0.085019 -0.586737 0.078614 6 6 0 0.432553 0.889034 0.237061 7 6 0 -0.242007 1.717772 -0.877860 8 6 0 -1.751134 1.517264 -0.671994 9 6 0 -2.104394 0.043322 -0.845585 10 6 0 -3.592777 -0.233015 -0.934838 11 6 0 -1.782137 -0.210879 1.655340 12 7 0 -3.781681 -1.666339 -0.856291 13 7 0 -1.727308 -2.183341 0.199231 14 7 0 -3.283682 -3.825128 -0.226353 15 8 0 -0.014719 1.392999 1.493573 16 8 0 -2.082367 1.974262 0.640570 17 8 0 -1.758441 1.824629 2.853221 18 8 0 0.821104 -1.356789 1.004683 19 8 0 0.104379 1.236365 -2.155299 20 8 0 -4.051920 0.250265 -2.176940 21 8 0 -3.144470 -0.404577 1.937972 22 8 0 1.477746 3.377338 -1.249588 23 1 0 0.011004 3.583978 0.212163 24 1 0 -0.492438 3.757957 -1.477331 25 1 0 0.338239 -0.890055 -0.939626 26 1 0 1.513769 1.022981 0.226209 27 1 0 -2.319183 2.137329 -1.363298 28 1 0 -1.684741 -0.284048 -1.798443 29 1 0 -4.131807 0.262443 -0.126924 30 1 0 -1.157672 -0.705837 2.402168 31 1 0 -4.733506 -1.988547 -0.880142 32 1 0 -2.549242 -4.456947 0.044445 33 1 0 -3.824012 -4.153281 -1.009540 34 1 0 0.397394 -2.222386 1.015572 35 1 0 0.941429 1.654007 -2.383143 36 1 0 -4.965238 0.520827 -2.091145 37 1 0 -3.341701 0.053845 2.756290 38 1 0 2.084824 3.237483 -0.522846 39 1 0 -1.656924 2.778174 2.792499 40 1 0 2.862047 -1.204530 0.526824 41 6 0 3.799970 -0.883028 0.083352 42 17 0 3.498230 -0.556180 -1.630387 43 17 0 4.321239 0.590491 0.915518 44 17 0 4.989908 -2.172183 0.279904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2510243 0.1155472 0.1018743 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3380.0545968848 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3380.0095029120 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69018 LenP2D= 141479. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.74D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000548 0.000103 0.000310 Ang= 0.07 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26409267. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2967. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2965 2884. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2967. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2950 2473. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95279727 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69018 LenP2D= 141479. 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 0.000040394 0.000001228 -0.000008552 2 6 -0.000028991 -0.000044342 0.000037787 3 6 0.000008875 -0.000017921 0.000005331 4 6 0.000004175 0.000016270 -0.000009509 5 6 -0.000003112 -0.000014560 0.000010409 6 6 0.000002307 0.000026272 0.000014799 7 6 -0.000012978 0.000010249 0.000010027 8 6 -0.000011569 -0.000024136 -0.000014051 9 6 0.000005100 -0.000012451 0.000007306 10 6 -0.000016560 0.000011334 -0.000022796 11 6 0.000002606 0.000008595 -0.000001606 12 7 0.000014033 0.000009799 0.000025659 13 7 -0.000009925 -0.000016676 -0.000003990 14 7 -0.000043578 0.000006854 0.000023557 15 8 0.000021738 0.000000776 -0.000042073 16 8 0.000009758 0.000040364 -0.000004066 17 8 0.000003205 -0.000004620 -0.000005019 18 8 0.000024811 0.000036527 0.000012112 19 8 -0.000007163 -0.000001652 -0.000025297 20 8 -0.000000133 -0.000012833 -0.000000554 21 8 0.000001050 -0.000021608 -0.000003046 22 8 -0.000018478 0.000010060 -0.000024008 23 1 -0.000008580 0.000002532 -0.000007892 24 1 0.000006311 0.000002189 0.000013196 25 1 0.000015692 0.000007718 -0.000011315 26 1 0.000002887 0.000003638 -0.000009454 27 1 -0.000001001 0.000001262 0.000004805 28 1 -0.000002271 0.000002557 0.000000537 29 1 -0.000010836 0.000015313 0.000007954 30 1 0.000001769 -0.000001312 0.000000529 31 1 -0.000005535 0.000010607 -0.000004821 32 1 0.000005048 0.000007375 -0.000003321 33 1 0.000004993 -0.000008155 -0.000020506 34 1 -0.000003807 -0.000017732 -0.000003581 35 1 0.000008699 -0.000010842 0.000014980 36 1 -0.000000946 0.000001938 0.000002099 37 1 0.000001023 -0.000000218 -0.000001590 38 1 0.000026871 -0.000007072 0.000010720 39 1 0.000000969 -0.000001554 0.000002214 40 1 -0.000018314 0.000027790 -0.000002399 41 6 0.000026609 -0.000010270 -0.000014879 42 17 -0.000002250 0.000000754 -0.000005599 43 17 -0.000031575 -0.000040299 0.000033456 44 17 -0.000001322 0.000006251 0.000012448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044342 RMS 0.000015757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112639 RMS 0.000015384 Search for a local minimum. Step number 26 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 2.85D-07 DEPred=-3.98D-07 R=-7.17D-01 Trust test=-7.17D-01 RLast= 1.99D-02 DXMaxT set to 1.93D-01 ITU= -1 1 1 -1 1 -1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00196 0.00387 0.00569 0.00620 0.00964 Eigenvalues --- 0.01171 0.01221 0.01422 0.01526 0.01552 Eigenvalues --- 0.01596 0.01618 0.01646 0.01658 0.01860 Eigenvalues --- 0.01897 0.02124 0.02210 0.02291 0.02495 Eigenvalues --- 0.02900 0.03015 0.03175 0.03716 0.04147 Eigenvalues --- 0.04314 0.04446 0.04552 0.04807 0.04900 Eigenvalues --- 0.04943 0.05078 0.05242 0.05351 0.05531 Eigenvalues --- 0.05613 0.05800 0.05902 0.05973 0.06160 Eigenvalues --- 0.06257 0.06277 0.06561 0.06855 0.07069 Eigenvalues --- 0.07547 0.07702 0.08011 0.08180 0.08848 Eigenvalues --- 0.09044 0.09990 0.10020 0.10440 0.11099 Eigenvalues --- 0.11395 0.11531 0.11849 0.12468 0.12834 Eigenvalues --- 0.13064 0.13943 0.13955 0.15241 0.15373 Eigenvalues --- 0.15980 0.15991 0.16002 0.16003 0.16018 Eigenvalues --- 0.16042 0.16217 0.17310 0.18357 0.18472 Eigenvalues --- 0.21709 0.22251 0.22776 0.23933 0.25031 Eigenvalues --- 0.25187 0.25573 0.26219 0.26653 0.27066 Eigenvalues --- 0.27382 0.27647 0.29329 0.29686 0.29871 Eigenvalues --- 0.30290 0.31629 0.33569 0.34490 0.34610 Eigenvalues --- 0.34643 0.34762 0.34915 0.34968 0.35076 Eigenvalues --- 0.35275 0.36167 0.36517 0.38880 0.39084 Eigenvalues --- 0.40286 0.40750 0.42779 0.44070 0.44475 Eigenvalues --- 0.44690 0.45480 0.46304 0.46568 0.46651 Eigenvalues --- 0.46815 0.48269 0.49406 0.51605 0.54924 Eigenvalues --- 0.55308 0.55810 0.56051 0.56211 0.56363 Eigenvalues --- 0.68743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.19504534D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43811 0.56189 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00376892 RMS(Int)= 0.00001710 Iteration 2 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58723 0.00001 0.00000 0.00001 0.00001 2.58724 R2 2.42613 0.00001 -0.00003 0.00006 0.00003 2.42615 R3 2.60258 -0.00003 0.00003 -0.00011 -0.00008 2.60250 R4 2.89102 0.00000 0.00000 -0.00002 -0.00002 2.89100 R5 2.65778 -0.00003 0.00009 -0.00017 -0.00008 2.65771 R6 2.65733 0.00004 -0.00005 0.00014 0.00008 2.65742 R7 2.58135 0.00000 -0.00003 0.00004 0.00001 2.58136 R8 2.89231 -0.00002 -0.00002 0.00002 -0.00000 2.89230 R9 2.68012 -0.00002 -0.00004 0.00004 -0.00000 2.68012 R10 2.05660 0.00000 0.00001 -0.00001 -0.00001 2.05659 R11 2.06049 -0.00000 0.00001 -0.00002 -0.00000 2.06049 R12 2.91117 0.00000 -0.00010 0.00014 0.00004 2.91120 R13 2.90209 -0.00000 0.00011 -0.00018 -0.00008 2.90201 R14 2.90842 0.00001 0.00004 -0.00003 0.00001 2.90843 R15 2.72224 -0.00001 -0.00008 0.00006 -0.00002 2.72222 R16 2.88069 0.00001 0.00006 -0.00006 -0.00001 2.88069 R17 2.66740 0.00001 0.00028 -0.00041 -0.00013 2.66727 R18 2.06399 -0.00000 -0.00005 0.00006 0.00001 2.06400 R19 2.91832 -0.00001 -0.00018 0.00019 0.00002 2.91834 R20 2.69434 0.00002 -0.00003 0.00005 0.00003 2.69437 R21 2.05892 -0.00001 -0.00000 -0.00001 -0.00001 2.05892 R22 2.90308 -0.00001 -0.00003 0.00007 0.00004 2.90312 R23 2.66149 -0.00001 0.00004 -0.00009 -0.00004 2.66144 R24 2.88295 -0.00001 -0.00003 0.00004 0.00001 2.88296 R25 2.69999 -0.00000 0.00001 -0.00005 -0.00003 2.69995 R26 2.05717 -0.00000 -0.00001 0.00000 -0.00000 2.05716 R27 2.86567 -0.00001 0.00004 -0.00008 -0.00004 2.86563 R28 2.06250 0.00000 0.00001 -0.00000 0.00001 2.06251 R29 2.73604 0.00002 -0.00004 0.00013 0.00009 2.73613 R30 2.66390 -0.00001 0.00001 -0.00005 -0.00005 2.66386 R31 2.06037 -0.00001 0.00001 -0.00004 -0.00003 2.06035 R32 2.65461 0.00000 0.00001 -0.00001 -0.00000 2.65461 R33 2.06378 0.00000 -0.00001 0.00002 0.00001 2.06379 R34 1.89949 0.00000 -0.00001 0.00001 0.00000 1.89949 R35 1.90096 -0.00000 0.00001 -0.00002 -0.00001 1.90095 R36 1.90199 -0.00001 0.00000 -0.00002 -0.00002 1.90197 R37 1.81575 -0.00000 -0.00000 0.00001 0.00000 1.81575 R38 1.82131 -0.00000 -0.00004 0.00008 0.00004 1.82135 R39 3.97156 0.00004 -0.00302 -0.00093 -0.00395 3.96761 R40 1.81944 -0.00000 -0.00001 0.00000 -0.00000 1.81943 R41 1.80735 -0.00000 0.00000 -0.00000 0.00000 1.80735 R42 1.81128 0.00000 0.00000 0.00000 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0.00402 0.00584 0.00985 1.52713 D145 -2.57300 0.00004 0.00407 0.00456 0.00863 -2.56437 D146 1.59394 -0.00000 0.00379 0.00668 0.01047 1.60441 D147 -2.69558 0.00004 0.00455 0.00706 0.01161 -2.68397 D148 -0.50267 0.00003 0.00460 0.00579 0.01039 -0.49228 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.039614 0.001800 NO RMS Displacement 0.003768 0.001200 NO Predicted change in Energy=-1.097631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992473 0.124832 0.755716 2 6 0 -0.756508 -1.346226 -1.243560 3 6 0 -3.342323 0.825465 -0.399246 4 6 0 0.765196 -0.479361 0.502892 5 6 0 -0.358112 -0.748823 1.522127 6 6 0 -1.705458 -0.699766 0.810771 7 6 0 -1.963374 0.718263 0.256164 8 6 0 -0.835031 0.966288 -0.756473 9 6 0 0.513861 0.933244 -0.044541 10 6 0 1.673152 1.432117 -0.885205 11 6 0 0.621833 -1.535572 -0.607340 12 7 0 2.897760 1.121901 -0.177737 13 7 0 2.031536 -0.615669 1.175913 14 7 0 4.266300 -0.067877 1.242402 15 8 0 -1.746647 -1.615099 -0.281643 16 8 0 -0.911633 -0.047572 -1.760243 17 8 0 -0.898707 -2.228487 -2.276683 18 8 0 -0.193290 -1.999141 2.155967 19 8 0 -1.875953 1.689764 1.272069 20 8 0 1.536567 2.827506 -1.031336 21 8 0 1.654842 -1.404073 -1.550181 22 8 0 -4.354174 0.858890 0.593979 23 1 0 -3.505538 0.017259 -1.109572 24 1 0 -3.397950 1.776326 -0.929962 25 1 0 -0.335623 0.049918 2.266747 26 1 0 -2.499937 -1.005898 1.490601 27 1 0 -0.980774 1.915250 -1.269591 28 1 0 0.451470 1.613137 0.806973 29 1 0 1.675931 0.959349 -1.867656 30 1 0 0.637996 -2.527778 -0.151302 31 1 0 3.752375 1.380096 -0.639614 32 1 0 4.294701 -0.683138 2.037741 33 1 0 4.826680 0.760155 1.357906 34 1 0 0.742567 -2.053841 2.379859 35 1 0 -2.742423 1.721082 1.690681 36 1 0 1.917271 3.095139 -1.866892 37 1 0 1.467881 -2.003090 -2.274695 38 1 0 -4.599655 -0.035740 0.829866 39 1 0 -1.698420 -2.006640 -2.760921 40 1 0 -1.635037 -2.176008 3.671973 41 6 0 -2.502729 -2.003647 4.302222 42 17 0 -2.659345 -0.255078 4.532586 43 17 0 -3.923028 -2.650796 3.465950 44 17 0 -2.252274 -2.823153 5.845666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496218 0.000000 3 C 6.477226 3.480739 0.000000 4 C 2.321580 2.473284 4.403196 0.000000 5 C 3.546418 2.857382 3.882727 1.540542 0.000000 6 C 4.770068 2.353443 2.543579 2.499500 1.524394 7 C 5.016187 2.822731 1.530541 2.990029 2.516320 8 C 4.200542 2.364560 2.536524 2.497324 2.891552 9 C 2.727171 2.871840 3.873962 1.535678 2.458483 10 C 2.478351 3.708215 5.075349 2.530800 3.831159 11 C 3.199187 1.529853 4.618694 1.539075 2.472629 12 N 1.369106 4.536662 6.251045 2.752294 4.121874 13 N 1.283865 3.763077 5.782417 1.440539 2.418266 14 N 1.377184 5.748285 7.834808 3.601933 4.682640 15 O 5.153905 1.406397 2.918281 2.866139 2.435580 16 O 4.647776 1.406246 2.919376 2.849558 3.401777 17 O 5.465789 1.365998 4.338508 3.681584 4.112494 18 O 4.076892 3.507178 4.942056 2.441533 1.411458 19 O 5.139767 4.098631 2.385487 3.503199 2.883241 20 O 3.552135 4.766893 5.311428 3.726156 4.785406 21 O 3.073105 2.431455 5.591704 2.421090 3.731007 22 O 7.385000 4.602422 1.418258 5.292179 4.406213 23 H 6.761288 3.071516 1.088301 4.591932 4.173609 24 H 6.812228 4.101938 1.090363 4.947018 4.650778 25 H 3.655824 3.801133 4.092583 2.145488 1.092224 26 H 5.655544 3.260522 2.763155 3.451653 2.157428 27 H 4.805638 3.269281 2.742635 3.453154 3.908796 28 H 2.945229 3.797595 4.058110 2.137624 2.597253 29 H 3.051521 3.409096 5.230395 2.918703 4.306485 30 H 3.660954 2.129256 5.210437 2.154103 2.637665 31 H 2.024866 5.303546 7.120402 3.699478 5.108965 32 H 1.998050 6.059813 8.157140 3.854179 4.681757 33 H 2.032384 6.509720 8.356103 4.331639 5.402412 34 H 3.527964 3.984609 5.718405 2.450000 1.910568 35 H 6.025878 4.686364 2.351554 4.307689 3.437119 36 H 4.105710 5.221433 5.913436 4.440744 5.607037 37 H 4.004476 2.538231 5.886943 3.245075 4.395827 38 H 7.594188 4.559194 1.957876 5.393083 4.356421 39 H 6.238140 1.904135 4.037418 4.365142 4.660797 40 H 5.933993 5.061898 5.338398 4.322361 2.879103 41 C 6.877890 5.851255 5.550909 5.238099 3.728658 42 Cl 6.808239 6.178613 5.094802 5.293035 3.821299 43 Cl 7.929290 5.823078 5.230808 5.956030 4.483813 44 Cl 7.880710 7.394306 7.314339 6.568388 5.155937 6 7 8 9 10 6 C 0.000000 7 C 1.544317 0.000000 8 C 2.447372 1.536264 0.000000 9 C 2.885075 2.504662 1.525598 0.000000 10 C 4.340077 3.877710 2.554321 1.516426 0.000000 11 C 2.850596 3.536765 2.898965 2.534454 3.160643 12 N 5.048290 4.897123 3.780592 2.395059 1.447898 13 N 3.755732 4.310988 3.801830 2.488369 2.927469 14 N 6.020589 6.356062 5.575713 4.091365 3.674386 15 O 1.425798 2.404326 2.778501 3.414699 4.620048 16 O 2.768687 2.399700 1.428753 2.436733 3.104237 17 O 3.538391 4.028916 3.538599 4.119994 4.685157 18 O 2.405116 3.758554 4.205699 3.733789 4.950340 19 O 2.439614 1.408375 2.392053 2.831430 4.161293 20 O 5.132809 4.284408 3.027236 2.368104 1.409652 21 O 4.166745 4.567131 3.528180 3.005302 2.913160 22 O 3.080925 2.418640 3.770891 4.910295 6.232594 23 H 2.728026 2.175985 2.856036 4.257803 5.373174 24 H 3.467811 2.141122 2.693476 4.098417 5.082967 25 H 2.135027 2.671834 3.198280 2.616092 3.985028 26 H 1.089533 2.187342 3.422100 3.898707 5.385448 27 H 3.419266 2.173985 1.088605 2.167721 2.724792 28 H 3.162574 2.633564 2.125526 1.091432 2.094933 29 H 4.621735 4.220578 2.745853 2.162137 1.090288 30 H 3.123938 4.179705 3.839862 3.464893 4.158237 31 H 6.018088 5.823249 4.607514 3.322914 2.094323 32 H 6.124349 6.655933 6.069793 4.609050 4.459870 33 H 6.715621 6.878984 6.047153 4.538417 3.927826 34 H 3.207551 4.417777 4.631044 3.853920 4.866059 35 H 2.776697 1.915830 3.193183 3.772940 5.120156 36 H 5.890276 5.021585 3.652425 3.156629 1.946521 37 H 4.613983 5.058115 4.052853 3.808648 3.711263 38 H 2.969456 2.801363 4.206296 5.277458 6.666648 39 H 3.803282 4.074077 3.688029 4.573383 5.168255 40 H 3.220361 4.489138 5.488640 5.300726 6.688091 41 C 3.811296 4.906147 6.098534 6.051404 7.493454 42 Cl 3.867759 4.440670 5.726605 5.694861 7.139301 43 Cl 3.971664 5.049112 6.359865 6.697379 8.180463 44 Cl 5.491626 6.623264 7.743170 7.513759 8.878115 11 12 13 14 15 11 C 0.000000 12 N 3.525133 0.000000 13 N 2.452238 2.366825 0.000000 14 N 4.342559 2.303317 2.301884 0.000000 15 O 2.392092 5.391891 4.171091 6.393133 0.000000 16 O 2.427931 4.287595 4.195949 5.985590 2.310984 17 O 2.361966 5.481226 4.807070 6.612829 2.252872 18 O 2.918079 4.974099 2.797203 4.944929 2.915879 19 O 4.491537 5.021229 4.537922 6.388854 3.654157 20 O 4.478053 2.343195 4.119757 4.583074 5.574789 21 O 1.404760 3.131931 2.862703 4.050142 3.636462 22 O 5.651306 7.297620 6.579533 8.694361 3.699531 23 H 4.438323 6.564356 6.023556 8.120375 2.538455 24 H 5.218372 6.374172 6.295686 8.176856 3.827386 25 H 3.419192 4.192781 2.690049 4.716021 3.355229 26 H 3.798337 6.037053 4.559118 6.835456 2.019758 27 H 3.862007 4.106649 4.632499 6.146111 3.745126 28 H 3.455962 2.682406 2.756865 4.191460 4.054419 29 H 2.987332 2.091678 3.445352 4.175843 4.566976 30 H 1.092110 4.292713 2.712860 4.599795 2.556657 31 H 4.278136 1.005168 3.200078 2.429553 6.272048 32 H 4.605764 3.180873 2.422647 1.005941 6.538042 33 H 5.178155 2.491946 3.120712 1.006480 7.179038 34 H 3.034227 4.612102 2.275799 4.201733 3.670460 35 H 5.215834 5.971739 5.340045 7.247312 4.001467 36 H 4.970726 2.776377 4.800189 5.018995 6.174436 37 H 1.927290 4.025836 3.761561 4.893483 3.802104 38 H 5.619519 7.652884 6.665490 8.875606 3.445211 39 H 3.200530 6.130700 5.598753 7.440651 2.510469 40 H 4.880178 6.800200 4.701992 6.721073 3.994766 41 C 5.838303 7.681429 5.679775 7.676553 4.662021 42 Cl 6.230942 7.413813 5.779415 7.669740 5.085221 43 Cl 6.204126 8.604234 6.696480 8.870217 4.455755 44 Cl 7.180505 8.852553 6.710485 8.442358 6.265698 16 17 18 19 20 16 O 0.000000 17 O 2.241265 0.000000 18 O 4.434111 4.494286 0.000000 19 O 3.625350 5.375997 4.149777 0.000000 20 O 3.845915 5.748436 6.037203 4.271466 0.000000 21 O 2.910501 2.779942 4.183926 5.477539 4.264909 22 O 4.267917 5.450950 5.284042 2.700321 6.420118 23 H 2.675054 3.633331 5.069576 3.335421 5.772905 24 H 3.193390 4.909012 5.834977 2.678229 5.046257 25 H 4.069144 5.113800 2.056981 2.459897 4.700791 26 H 3.742871 4.272130 2.598050 2.775555 6.111343 27 H 2.024399 4.265153 5.260897 2.704113 2.688118 28 H 3.347626 5.107836 3.909482 2.374675 2.455912 29 H 2.778654 4.118054 5.332560 4.796589 2.051552 30 H 3.337883 2.639749 2.508781 5.112102 5.500995 31 H 5.004699 6.110191 5.899388 5.952184 2.675490 32 H 6.475689 6.926316 4.678451 6.655366 5.417671 33 H 6.580541 7.410957 5.783659 6.767336 4.561498 34 H 4.888960 4.940412 0.963819 4.700896 6.007847 35 H 4.288217 5.893927 4.533722 0.962802 5.190694 36 H 4.229741 6.036444 6.825653 5.120225 0.956408 37 H 3.122628 2.377299 4.731836 6.115385 4.988519 38 H 4.506696 5.306204 5.002954 3.254453 7.022498 39 H 2.336309 0.960856 5.142107 5.473566 6.068408 40 H 5.878990 5.994285 2.099569 4.556509 7.564082 41 C 6.565919 6.775355 3.152767 4.818294 8.252441 42 Cl 6.534313 7.304816 3.843371 3.876479 7.620054 43 Cl 6.569503 6.504053 4.006453 5.276750 8.946762 44 Cl 8.206767 8.255806 4.304915 6.436290 9.673594 21 22 23 24 25 21 O 0.000000 22 O 6.769542 0.000000 23 H 5.370647 2.081012 0.000000 24 H 6.002526 2.019518 1.771483 0.000000 25 H 4.543675 4.427340 4.631302 4.751556 0.000000 26 H 5.164019 2.778410 2.969677 3.795567 2.530100 27 H 4.247718 3.996075 3.162659 2.444870 4.049860 28 H 4.013457 4.869134 4.677379 4.226299 2.279059 29 H 2.384743 6.513978 5.320700 5.224078 4.686865 30 H 2.062414 6.078382 4.956245 5.951511 3.665980 31 H 3.602828 8.216419 7.399694 7.167178 5.189222 32 H 4.512404 8.903108 8.440371 8.604249 4.693583 33 H 4.816784 9.213111 8.721594 8.597179 5.289593 34 H 4.086522 6.135971 5.874689 6.539799 2.366662 35 H 6.293308 2.131636 3.365528 2.701951 2.986190 36 H 4.517973 7.098430 6.281221 5.555958 5.606770 37 H 0.958487 7.093416 5.493107 6.306236 5.300204 38 H 6.830498 0.957219 2.227402 2.797263 4.500437 39 H 3.615709 5.149723 3.176286 4.533392 5.600365 40 H 6.220136 5.106698 5.583222 6.317169 2.935624 41 C 7.203854 5.037165 5.863207 6.516546 3.613397 42 Cl 7.545360 4.430124 5.711756 5.874656 3.259867 43 Cl 7.604508 4.555437 5.313024 6.260924 4.647733 44 Cl 8.483980 6.749492 7.616689 8.269034 4.973606 26 27 28 29 30 26 H 0.000000 27 H 4.296467 0.000000 28 H 4.004684 2.540612 0.000000 29 H 5.707711 2.886089 3.013368 0.000000 30 H 3.854684 4.859165 4.254440 4.022839 0.000000 31 H 7.022976 4.804785 3.611495 2.448823 5.020884 32 H 6.824269 6.746903 4.643070 4.980747 4.643932 33 H 7.537630 6.478002 4.491500 4.513441 5.534734 34 H 3.521760 5.660571 4.000679 5.290734 2.577271 35 H 2.745041 3.450264 3.315652 5.723973 5.733494 36 H 6.899492 3.185525 3.390347 2.149382 6.016393 37 H 5.560165 4.728587 4.858690 2.997501 2.339403 38 H 2.405534 4.616318 5.313491 6.902885 5.882681 39 H 4.440649 4.256795 5.518576 4.580531 3.541262 40 H 2.622135 6.448683 5.188387 7.174989 4.461822 41 C 2.983408 6.979914 5.833111 8.019223 5.474737 42 Cl 3.137326 6.418192 5.200730 7.825123 6.162502 43 Cl 2.938177 7.206316 6.662396 8.533982 5.822593 44 Cl 4.725499 8.642689 7.237357 9.446347 6.663673 31 32 33 34 35 31 H 0.000000 32 H 3.423343 0.000000 33 H 2.351286 1.681746 0.000000 34 H 5.474311 3.822765 5.063885 0.000000 35 H 6.908614 7.444585 7.637110 5.183644 0.000000 36 H 2.795566 5.930743 4.931139 6.776932 6.021387 37 H 4.397539 5.322621 5.666820 4.711001 6.878978 38 H 8.597696 8.999315 9.474602 5.917309 2.697543 39 H 6.758779 7.790785 8.197367 5.691069 5.899375 40 H 7.762723 6.329390 7.465236 2.708779 4.509893 41 C 8.660126 7.285374 8.368263 3.772260 4.555349 42 Cl 8.398547 7.400422 8.194502 4.409397 3.462447 43 Cl 9.592474 8.569863 9.624751 4.827394 4.864024 44 Cl 9.786826 7.870378 9.115464 4.644646 6.176910 36 37 38 39 40 36 H 0.000000 37 H 5.134218 0.000000 38 H 7.716556 7.093925 0.000000 39 H 6.316697 3.203419 5.019498 0.000000 40 H 8.431068 6.709759 4.631121 6.435436 0.000000 41 C 9.142865 7.682551 4.508549 7.108791 1.086191 42 Cl 8.551180 8.150376 4.186055 7.562182 2.340904 43 Cl 9.775688 7.901673 3.774292 6.643625 2.345799 44 Cl 10.578036 8.969522 6.199848 8.662955 2.350472 41 42 43 44 41 C 0.000000 42 Cl 1.770618 0.000000 43 Cl 1.770707 2.911026 0.000000 44 Cl 1.765372 2.912884 2.912761 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.869742 -2.513702 -0.283621 2 6 0 -1.406875 1.269758 1.655817 3 6 0 0.141273 3.198416 -0.793482 4 6 0 -1.432046 -0.775472 0.265301 5 6 0 0.084892 -0.585414 0.075438 6 6 0 0.431084 0.890473 0.235696 7 6 0 -0.245698 1.719977 -0.877320 8 6 0 -1.754380 1.517589 -0.669901 9 6 0 -2.106271 0.043505 -0.845106 10 6 0 -3.594406 -0.234419 -0.933202 11 6 0 -1.780656 -0.213730 1.655146 12 7 0 -3.781542 -1.668117 -0.856383 13 7 0 -1.725503 -2.184118 0.196379 14 7 0 -3.280459 -3.827103 -0.229515 15 8 0 -0.015273 1.392310 1.493402 16 8 0 -2.084575 1.972443 0.643649 17 8 0 -1.757796 1.820220 2.855732 18 8 0 0.823011 -1.356367 0.999032 19 8 0 0.099622 1.240634 -2.155797 20 8 0 -4.055331 0.249953 -2.174189 21 8 0 -3.142378 -0.409411 1.939350 22 8 0 1.472088 3.381745 -1.248210 23 1 0 0.006178 3.585125 0.214785 24 1 0 -0.498663 3.760617 -1.474146 25 1 0 0.336858 -0.886730 -0.943716 26 1 0 1.512135 1.025633 0.223759 27 1 0 -2.323861 2.137981 -1.359731 28 1 0 -1.687294 -0.282069 -1.798879 29 1 0 -4.133199 0.259387 -0.124138 30 1 0 -1.154621 -0.709041 2.400432 31 1 0 -4.733025 -1.991372 -0.879802 32 1 0 -2.545028 -4.458536 0.039467 33 1 0 -3.821798 -4.154863 -1.012157 34 1 0 0.399898 -2.222290 1.009075 35 1 0 0.935885 1.659555 -2.384177 36 1 0 -4.969018 0.518909 -2.087273 37 1 0 -3.339079 0.047753 2.758499 38 1 0 2.079787 3.241032 -0.522146 39 1 0 -1.657316 2.773950 2.796176 40 1 0 2.861548 -1.202964 0.520464 41 6 0 3.801750 -0.881762 0.081533 42 17 0 3.504459 -0.536184 -1.629397 43 17 0 4.329437 0.580579 0.929182 44 17 0 4.984613 -2.179114 0.266603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2508610 0.1154793 0.1018105 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3379.4748964547 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3379.4298197381 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69009 LenP2D= 141461. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.74D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001069 -0.000139 -0.000190 Ang= -0.13 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 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= 26427072. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2956 2647. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2968 2864. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95279856 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69009 LenP2D= 141461. 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 0.000025734 -0.000005218 -0.000009486 2 6 -0.000020534 -0.000028396 0.000011076 3 6 0.000012004 -0.000028461 0.000013681 4 6 0.000013288 -0.000003982 0.000003534 5 6 -0.000015900 0.000022703 0.000007182 6 6 -0.000000431 0.000015813 -0.000000774 7 6 -0.000018295 0.000000517 -0.000014552 8 6 -0.000008024 -0.000017911 -0.000014742 9 6 -0.000005891 0.000001506 0.000010559 10 6 -0.000002306 0.000004927 -0.000007733 11 6 0.000005021 0.000010775 -0.000002425 12 7 0.000005003 0.000008704 0.000003985 13 7 -0.000009673 -0.000003043 -0.000002044 14 7 -0.000031028 0.000012723 0.000018451 15 8 0.000015456 0.000000188 -0.000010227 16 8 0.000011336 0.000021121 0.000001376 17 8 0.000004811 0.000001108 0.000002675 18 8 0.000046104 0.000009286 -0.000001822 19 8 -0.000020325 0.000005720 -0.000008747 20 8 -0.000001850 -0.000003763 0.000000085 21 8 -0.000003539 -0.000003898 0.000000266 22 8 -0.000018333 0.000016484 -0.000024556 23 1 -0.000004070 0.000000677 -0.000011972 24 1 0.000004213 0.000001997 0.000014725 25 1 0.000004671 -0.000003144 0.000004616 26 1 -0.000000111 -0.000011324 0.000015355 27 1 -0.000001193 0.000000667 0.000000834 28 1 0.000000379 0.000000486 0.000000420 29 1 -0.000001883 -0.000003037 -0.000000205 30 1 -0.000001800 -0.000002253 -0.000000902 31 1 -0.000004057 0.000007706 -0.000001782 32 1 0.000002631 0.000005485 -0.000004735 33 1 0.000003397 -0.000005625 -0.000014401 34 1 -0.000008713 -0.000030600 -0.000003158 35 1 0.000009270 -0.000005786 0.000013044 36 1 -0.000002006 0.000001384 0.000001689 37 1 0.000000166 0.000000538 -0.000000840 38 1 0.000018496 -0.000003289 0.000014353 39 1 0.000002247 -0.000001295 0.000002364 40 1 -0.000028637 0.000031005 0.000000270 41 6 0.000005719 -0.000003747 -0.000014162 42 17 0.000010851 -0.000003150 -0.000020447 43 17 0.000012816 -0.000002102 0.000015470 44 17 -0.000005015 -0.000011496 0.000013704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046104 RMS 0.000012050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096141 RMS 0.000009620 Search for a local minimum. Step number 27 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.28D-06 DEPred=-1.10D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 3.2473D-01 7.6725D-02 Trust test= 1.17D+00 RLast= 2.56D-02 DXMaxT set to 1.93D-01 ITU= 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00193 0.00390 0.00566 0.00614 0.00944 Eigenvalues --- 0.01060 0.01218 0.01427 0.01485 0.01529 Eigenvalues --- 0.01560 0.01619 0.01637 0.01660 0.01860 Eigenvalues --- 0.01889 0.02108 0.02184 0.02239 0.02490 Eigenvalues --- 0.02802 0.03009 0.03203 0.03702 0.04148 Eigenvalues --- 0.04314 0.04406 0.04555 0.04848 0.04907 Eigenvalues --- 0.04947 0.05090 0.05294 0.05362 0.05536 Eigenvalues --- 0.05626 0.05809 0.05893 0.05984 0.06162 Eigenvalues --- 0.06253 0.06275 0.06566 0.06858 0.07067 Eigenvalues --- 0.07563 0.07738 0.07952 0.08193 0.08895 Eigenvalues --- 0.09042 0.10038 0.10110 0.10460 0.11151 Eigenvalues --- 0.11401 0.11533 0.11836 0.12368 0.12817 Eigenvalues --- 0.13653 0.13943 0.14862 0.15189 0.15355 Eigenvalues --- 0.15973 0.15984 0.16003 0.16005 0.16019 Eigenvalues --- 0.16047 0.16319 0.17316 0.18379 0.18820 Eigenvalues --- 0.22058 0.22099 0.23122 0.23902 0.24964 Eigenvalues --- 0.25145 0.25600 0.26218 0.26682 0.27060 Eigenvalues --- 0.27377 0.27759 0.29458 0.29707 0.29929 Eigenvalues --- 0.30153 0.31307 0.33794 0.34488 0.34611 Eigenvalues --- 0.34644 0.34761 0.34913 0.34968 0.35079 Eigenvalues --- 0.35383 0.36130 0.36509 0.38869 0.39084 Eigenvalues --- 0.40302 0.40460 0.42761 0.43967 0.44561 Eigenvalues --- 0.44683 0.45439 0.46068 0.46571 0.46652 Eigenvalues --- 0.46812 0.48272 0.49368 0.51614 0.54930 Eigenvalues --- 0.55309 0.55810 0.56042 0.56213 0.56355 Eigenvalues --- 0.68718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.46471143D-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: 0.95157 0.34106 -0.32852 -0.04224 0.07812 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076593 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58724 0.00001 -0.00000 0.00002 0.00001 2.58725 R2 2.42615 0.00001 0.00002 0.00000 0.00002 2.42618 R3 2.60250 -0.00002 -0.00003 -0.00005 -0.00008 2.60242 R4 2.89100 -0.00000 -0.00001 -0.00000 -0.00001 2.89099 R5 2.65771 -0.00001 -0.00005 -0.00003 -0.00008 2.65762 R6 2.65742 0.00001 0.00003 0.00003 0.00005 2.65747 R7 2.58136 -0.00001 0.00002 -0.00001 0.00000 2.58136 R8 2.89230 -0.00002 0.00002 -0.00004 -0.00002 2.89228 R9 2.68012 -0.00001 0.00002 -0.00004 -0.00002 2.68010 R10 2.05659 0.00001 -0.00000 0.00002 0.00001 2.05660 R11 2.06049 -0.00000 -0.00000 -0.00001 -0.00001 2.06047 R12 2.91120 -0.00000 0.00006 -0.00007 -0.00001 2.91119 R13 2.90201 -0.00000 -0.00007 0.00003 -0.00004 2.90197 R14 2.90843 0.00000 -0.00001 -0.00002 -0.00003 2.90840 R15 2.72222 -0.00001 0.00004 -0.00005 -0.00001 2.72221 R16 2.88069 0.00000 -0.00001 0.00004 0.00004 2.88072 R17 2.66727 0.00001 -0.00014 0.00008 -0.00006 2.66721 R18 2.06400 0.00000 0.00002 -0.00001 0.00002 2.06402 R19 2.91834 -0.00000 0.00011 -0.00004 0.00007 2.91840 R20 2.69437 0.00001 0.00001 0.00003 0.00005 2.69441 R21 2.05892 0.00001 -0.00000 0.00007 0.00006 2.05898 R22 2.90312 -0.00000 0.00003 -0.00002 0.00001 2.90313 R23 2.66144 0.00000 -0.00002 -0.00002 -0.00005 2.66139 R24 2.88296 0.00001 0.00000 0.00002 0.00002 2.88299 R25 2.69995 -0.00001 -0.00001 -0.00003 -0.00004 2.69991 R26 2.05716 0.00000 0.00000 -0.00000 -0.00000 2.05716 R27 2.86563 0.00000 -0.00001 0.00000 -0.00001 2.86562 R28 2.06251 0.00000 -0.00000 0.00001 0.00000 2.06251 R29 2.73613 0.00000 0.00003 0.00001 0.00003 2.73616 R30 2.66386 -0.00000 -0.00001 -0.00001 -0.00003 2.66383 R31 2.06035 0.00000 -0.00000 0.00001 0.00000 2.06035 R32 2.65461 -0.00000 -0.00001 -0.00001 -0.00002 2.65460 R33 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R34 1.89949 -0.00000 0.00001 -0.00000 0.00000 1.89950 R35 1.90095 -0.00000 -0.00000 -0.00001 -0.00002 1.90094 R36 1.90197 -0.00001 -0.00000 -0.00002 -0.00002 1.90195 R37 1.81575 -0.00000 0.00000 -0.00000 -0.00000 1.81575 R38 1.82135 -0.00001 0.00002 -0.00005 -0.00003 1.82133 R39 3.96761 0.00000 0.00016 0.00001 0.00017 3.96778 R40 1.81943 -0.00000 0.00000 -0.00001 -0.00001 1.81943 R41 1.80735 -0.00000 -0.00000 -0.00001 -0.00001 1.80734 R42 1.81128 0.00000 -0.00000 0.00000 0.00000 1.81128 R43 1.80888 -0.00000 -0.00000 0.00000 -0.00000 1.80888 R44 2.05260 -0.00002 -0.00005 -0.00004 -0.00009 2.05252 R45 3.34598 -0.00001 0.00008 -0.00009 -0.00001 3.34597 R46 3.34615 -0.00001 -0.00006 0.00004 -0.00003 3.34612 R47 3.33607 0.00002 -0.00007 0.00005 -0.00002 3.33605 A1 2.20360 0.00000 -0.00003 0.00002 -0.00001 2.20360 A2 1.98978 0.00001 0.00002 0.00003 0.00004 1.98983 A3 2.08970 -0.00001 0.00001 -0.00005 -0.00004 2.08966 A4 1.90308 0.00000 0.00006 0.00001 0.00007 1.90314 A5 1.94602 -0.00000 -0.00004 -0.00005 -0.00008 1.94594 A6 1.90538 -0.00000 0.00001 -0.00002 -0.00001 1.90537 A7 1.92857 0.00000 -0.00000 0.00001 0.00001 1.92858 A8 1.89708 0.00000 -0.00000 0.00003 0.00003 1.89711 A9 1.88293 0.00000 -0.00003 0.00002 -0.00001 1.88292 A10 1.92255 0.00001 0.00010 0.00000 0.00010 1.92265 A11 1.94185 0.00000 0.00000 0.00008 0.00008 1.94194 A12 1.89175 -0.00001 -0.00002 -0.00008 -0.00010 1.89166 A13 1.94722 0.00000 -0.00003 0.00004 0.00001 1.94723 A14 1.85867 -0.00001 -0.00004 -0.00008 -0.00012 1.85856 A15 1.89893 0.00000 -0.00001 0.00002 0.00001 1.89894 A16 1.85189 -0.00000 0.00011 -0.00017 -0.00006 1.85183 A17 1.86429 0.00000 -0.00002 0.00004 0.00001 1.86430 A18 1.89161 0.00000 -0.00003 0.00004 0.00001 1.89161 A19 1.93785 0.00000 -0.00002 0.00004 0.00002 1.93787 A20 1.97954 0.00000 0.00002 0.00002 0.00003 1.97958 A21 1.93261 -0.00000 -0.00005 0.00003 -0.00002 1.93259 A22 1.90722 0.00000 -0.00001 0.00004 0.00003 1.90725 A23 1.94647 0.00001 -0.00009 0.00014 0.00005 1.94652 A24 1.88401 -0.00000 -0.00001 -0.00006 -0.00007 1.88394 A25 1.91907 -0.00002 0.00010 -0.00020 -0.00010 1.91898 A26 1.88894 0.00000 -0.00008 0.00013 0.00004 1.88898 A27 1.91692 -0.00000 0.00009 -0.00005 0.00004 1.91696 A28 1.92277 0.00001 -0.00004 0.00008 0.00005 1.92282 A29 1.94165 -0.00000 0.00002 -0.00007 -0.00005 1.94160 A30 1.92228 -0.00001 -0.00000 -0.00005 -0.00005 1.92222 A31 1.88546 -0.00000 -0.00007 0.00000 -0.00007 1.88540 A32 1.93939 0.00000 0.00011 0.00003 0.00014 1.93953 A33 1.85107 0.00000 -0.00002 -0.00000 -0.00002 1.85105 A34 1.94826 0.00001 0.00004 0.00007 0.00012 1.94838 A35 1.94782 -0.00000 -0.00011 0.00004 -0.00007 1.94775 A36 1.89283 -0.00000 -0.00003 0.00004 0.00001 1.89284 A37 1.83620 -0.00000 0.00002 -0.00007 -0.00004 1.83616 A38 1.94333 -0.00000 0.00008 -0.00005 0.00004 1.94337 A39 1.89496 0.00000 -0.00001 -0.00005 -0.00006 1.89490 A40 1.91591 -0.00000 0.00003 -0.00005 -0.00002 1.91589 A41 1.88509 0.00000 -0.00000 0.00006 0.00006 1.88515 A42 1.93168 -0.00000 -0.00001 -0.00002 -0.00003 1.93165 A43 1.93894 -0.00000 0.00001 0.00000 0.00001 1.93895 A44 1.93608 0.00000 -0.00001 -0.00003 -0.00005 1.93604 A45 1.85486 -0.00000 -0.00001 0.00003 0.00002 1.85488 A46 1.90814 0.00000 -0.00004 0.00005 0.00001 1.90815 A47 1.95532 0.00000 -0.00003 0.00004 0.00001 1.95532 A48 1.87995 -0.00000 0.00005 -0.00003 0.00003 1.87998 A49 1.99337 -0.00000 0.00002 -0.00004 -0.00002 1.99335 A50 1.87553 0.00000 -0.00002 0.00000 -0.00002 1.87552 A51 1.84552 -0.00000 0.00002 -0.00002 -0.00000 1.84551 A52 1.88098 0.00000 -0.00002 0.00001 -0.00001 1.88097 A53 1.88499 -0.00000 0.00004 -0.00005 -0.00001 1.88497 A54 1.93782 0.00000 0.00001 -0.00001 0.00001 1.93783 A55 1.92270 -0.00000 -0.00001 -0.00002 -0.00003 1.92268 A56 1.92328 -0.00000 -0.00004 0.00003 -0.00001 1.92327 A57 1.91353 0.00000 0.00002 0.00003 0.00005 1.91359 A58 1.87442 0.00000 -0.00000 0.00002 0.00002 1.87444 A59 1.95177 -0.00000 -0.00001 -0.00002 -0.00003 1.95175 A60 1.87490 -0.00000 0.00004 -0.00003 0.00000 1.87490 A61 1.92989 0.00000 -0.00002 0.00002 -0.00001 1.92988 A62 1.89746 0.00000 -0.00001 0.00001 -0.00000 1.89746 A63 1.93310 0.00000 0.00000 0.00001 0.00001 1.93311 A64 2.15039 -0.00001 -0.00001 -0.00003 -0.00003 2.15035 A65 2.02811 0.00001 0.00002 0.00008 0.00010 2.02820 A66 2.02589 -0.00000 -0.00004 -0.00002 -0.00006 2.02583 A67 2.03809 -0.00000 0.00000 0.00001 0.00002 2.03811 A68 1.97263 0.00000 0.00004 0.00009 0.00013 1.97276 A69 2.02686 0.00001 0.00002 0.00012 0.00014 2.02700 A70 1.97875 0.00000 0.00001 0.00009 0.00010 1.97885 A71 1.96163 0.00000 0.00003 0.00002 0.00005 1.96168 A72 1.97281 -0.00000 -0.00002 -0.00000 -0.00003 1.97279 A73 1.89513 -0.00000 -0.00000 0.00000 -0.00000 1.89513 A74 1.84209 0.00005 -0.00016 0.00042 0.00026 1.84235 A75 1.89514 -0.00010 0.00041 -0.00151 -0.00110 1.89404 A76 2.08777 0.00002 -0.00004 0.00046 0.00043 2.08820 A77 1.85480 0.00001 -0.00001 0.00007 0.00006 1.85486 A78 1.90604 0.00000 -0.00001 0.00004 0.00003 1.90606 A79 1.88115 0.00000 0.00000 0.00001 0.00001 1.88116 A80 1.91083 -0.00001 -0.00000 -0.00007 -0.00008 1.91075 A81 1.87849 -0.00005 0.00001 -0.00031 -0.00029 1.87820 A82 1.88465 0.00001 0.00006 0.00005 0.00011 1.88476 A83 1.89684 0.00002 0.00000 0.00014 0.00014 1.89698 A84 1.92988 0.00001 -0.00007 0.00009 0.00003 1.92991 A85 1.93610 0.00003 -0.00004 0.00011 0.00007 1.93617 A86 1.93590 -0.00002 0.00004 -0.00009 -0.00006 1.93584 A87 2.85148 -0.00003 -0.00002 0.00113 0.00112 2.85259 A88 3.23554 0.00002 -0.00080 0.00133 0.00052 3.23606 D1 -0.06028 -0.00000 -0.00000 -0.00014 -0.00014 -0.06042 D2 -2.76868 -0.00000 0.00009 -0.00023 -0.00014 -2.76881 D3 3.06623 0.00000 -0.00006 0.00002 -0.00005 3.06618 D4 0.35783 0.00000 0.00003 -0.00007 -0.00004 0.35779 D5 0.12075 0.00000 -0.00013 0.00009 -0.00004 0.12070 D6 -3.00498 -0.00000 -0.00007 -0.00007 -0.00015 -3.00512 D7 2.96270 -0.00000 -0.00014 -0.00026 -0.00040 2.96231 D8 0.63234 -0.00001 -0.00022 -0.00062 -0.00085 0.63149 D9 -0.19290 0.00000 -0.00019 -0.00012 -0.00031 -0.19321 D10 -2.52327 -0.00001 -0.00028 -0.00048 -0.00076 -2.52402 D11 -1.11862 0.00000 0.00003 0.00005 0.00008 -1.11854 D12 3.04433 -0.00000 0.00006 0.00003 0.00010 3.04443 D13 0.91980 0.00000 0.00004 0.00005 0.00009 0.91989 D14 1.01559 0.00000 0.00004 0.00005 0.00009 1.01568 D15 -1.10464 -0.00000 0.00007 0.00003 0.00010 -1.10454 D16 3.05401 0.00000 0.00005 0.00005 0.00010 3.05410 D17 3.09432 -0.00000 -0.00001 0.00002 0.00002 3.09433 D18 0.97408 -0.00000 0.00002 0.00000 0.00003 0.97411 D19 -1.15045 -0.00000 0.00000 0.00002 0.00002 -1.15043 D20 1.10894 0.00000 -0.00010 0.00003 -0.00007 1.10887 D21 -1.03576 0.00001 -0.00009 0.00008 -0.00001 -1.03577 D22 -3.09881 -0.00000 -0.00005 0.00003 -0.00003 -3.09883 D23 -1.08994 -0.00000 0.00000 -0.00012 -0.00011 -1.09006 D24 1.02952 -0.00001 0.00005 -0.00013 -0.00008 1.02944 D25 3.10121 0.00000 0.00003 -0.00007 -0.00004 3.10116 D26 -2.97821 0.00000 0.00005 0.00002 0.00007 -2.97814 D27 1.23098 0.00000 -0.00003 0.00001 -0.00002 1.23096 D28 -0.86070 -0.00000 -0.00001 -0.00003 -0.00004 -0.86075 D29 1.29494 0.00001 0.00004 -0.00010 -0.00006 1.29487 D30 -2.93893 0.00001 0.00002 -0.00011 -0.00008 -2.93901 D31 -0.85231 0.00001 -0.00008 -0.00011 -0.00019 -0.85250 D32 -0.87383 -0.00000 0.00000 -0.00020 -0.00020 -0.87403 D33 1.17550 -0.00000 -0.00001 -0.00021 -0.00022 1.17527 D34 -3.02107 -0.00000 -0.00011 -0.00022 -0.00033 -3.02140 D35 -2.96105 -0.00000 0.00003 -0.00023 -0.00020 -2.96125 D36 -0.91172 -0.00000 0.00002 -0.00024 -0.00022 -0.91195 D37 1.17490 -0.00000 -0.00008 -0.00025 -0.00033 1.17457 D38 -1.50878 0.00001 0.00020 0.00097 0.00117 -1.50761 D39 0.65688 0.00002 0.00026 0.00110 0.00136 0.65824 D40 2.72657 0.00002 0.00020 0.00110 0.00130 2.72787 D41 1.07407 0.00000 -0.00002 0.00001 -0.00002 1.07405 D42 -3.08375 -0.00001 0.00004 -0.00012 -0.00008 -3.08383 D43 -0.97651 -0.00000 0.00008 -0.00013 -0.00005 -0.97656 D44 -0.99451 0.00000 -0.00004 0.00003 -0.00002 -0.99453 D45 1.13085 -0.00001 0.00002 -0.00010 -0.00008 1.13077 D46 -3.04509 -0.00000 0.00006 -0.00011 -0.00005 -3.04514 D47 -3.07750 0.00000 0.00005 -0.00005 -0.00000 -3.07750 D48 -0.95213 -0.00001 0.00011 -0.00018 -0.00007 -0.95220 D49 1.15510 -0.00000 0.00015 -0.00019 -0.00003 1.15507 D50 -1.08414 -0.00000 0.00006 -0.00015 -0.00009 -1.08423 D51 2.97120 -0.00000 0.00008 -0.00016 -0.00008 2.97112 D52 0.94874 0.00000 0.00004 -0.00014 -0.00009 0.94865 D53 0.93517 -0.00001 0.00008 -0.00018 -0.00010 0.93506 D54 -1.29268 -0.00000 0.00011 -0.00019 -0.00009 -1.29277 D55 2.96805 -0.00000 0.00007 -0.00017 -0.00010 2.96795 D56 3.12446 -0.00000 0.00001 -0.00009 -0.00008 3.12437 D57 0.89661 -0.00000 0.00003 -0.00010 -0.00007 0.89654 D58 -1.12584 0.00000 -0.00000 -0.00008 -0.00008 -1.12593 D59 1.05988 -0.00000 0.00001 -0.00007 -0.00006 1.05982 D60 -3.08941 -0.00000 -0.00001 -0.00008 -0.00009 -3.08950 D61 -0.96368 -0.00000 -0.00002 -0.00005 -0.00007 -0.96376 D62 -0.95173 0.00000 -0.00010 0.00009 -0.00001 -0.95174 D63 1.18216 0.00000 -0.00012 0.00009 -0.00003 1.18212 D64 -2.97530 0.00000 -0.00013 0.00011 -0.00002 -2.97532 D65 3.11613 -0.00000 -0.00006 0.00001 -0.00006 3.11608 D66 -1.03316 -0.00000 -0.00009 0.00001 -0.00008 -1.03324 D67 1.09257 0.00000 -0.00010 0.00003 -0.00007 1.09250 D68 -2.58898 0.00000 -0.00003 0.00022 0.00018 -2.58880 D69 -0.53738 0.00000 0.00010 0.00004 0.00014 -0.53724 D70 1.65472 0.00000 0.00004 0.00013 0.00018 1.65489 D71 -1.11474 -0.00000 0.00008 -0.00002 0.00006 -1.11468 D72 0.97570 -0.00000 -0.00001 -0.00001 -0.00002 0.97568 D73 3.02305 -0.00000 -0.00003 -0.00009 -0.00011 3.02294 D74 3.02663 -0.00001 0.00014 -0.00010 0.00004 3.02667 D75 -1.16611 -0.00001 0.00004 -0.00008 -0.00004 -1.16616 D76 0.88123 -0.00001 0.00003 -0.00016 -0.00013 0.88110 D77 0.93274 0.00000 0.00002 -0.00000 0.00002 0.93276 D78 3.02318 0.00000 -0.00008 0.00001 -0.00006 3.02312 D79 -1.21266 -0.00000 -0.00009 -0.00006 -0.00015 -1.21281 D80 0.77112 0.00000 0.00008 0.00014 0.00022 0.77134 D81 3.02961 0.00001 0.00020 0.00002 0.00022 3.02983 D82 2.88962 0.00000 0.00009 0.00014 0.00023 2.88985 D83 -1.13508 0.00001 0.00020 0.00003 0.00023 -1.13485 D84 -1.31675 -0.00000 0.00010 0.00015 0.00025 -1.31650 D85 0.94174 -0.00000 0.00021 0.00004 0.00025 0.94199 D86 -3.08750 -0.00000 -0.00010 -0.00003 -0.00013 -3.08763 D87 1.08017 -0.00000 -0.00001 -0.00008 -0.00008 1.08009 D88 -0.96930 -0.00000 -0.00005 0.00004 -0.00000 -0.96930 D89 1.07152 -0.00000 -0.00005 0.00000 -0.00005 1.07147 D90 -1.04399 -0.00000 0.00004 -0.00005 -0.00001 -1.04400 D91 -3.09346 0.00000 -0.00000 0.00007 0.00007 -3.09339 D92 -0.95216 -0.00000 -0.00005 -0.00001 -0.00007 -0.95223 D93 -3.06767 -0.00001 0.00004 -0.00006 -0.00002 -3.06770 D94 1.16604 -0.00000 -0.00000 0.00006 0.00006 1.16610 D95 -1.04165 -0.00000 0.00009 -0.00003 0.00007 -1.04158 D96 1.07080 0.00000 0.00001 0.00004 0.00005 1.07085 D97 -3.13181 0.00000 0.00010 0.00007 0.00017 -3.13164 D98 3.08224 -0.00000 -0.00003 -0.00004 -0.00007 3.08217 D99 -1.08448 -0.00000 -0.00001 -0.00002 -0.00003 -1.08451 D100 0.93932 -0.00000 -0.00003 0.00005 0.00002 0.93934 D101 -1.08515 0.00000 -0.00003 0.00003 0.00001 -1.08514 D102 1.03133 0.00000 -0.00000 0.00005 0.00005 1.03138 D103 3.05513 0.00001 -0.00002 0.00012 0.00009 3.05522 D104 0.99687 -0.00000 0.00007 -0.00008 -0.00001 0.99687 D105 3.11334 -0.00000 0.00010 -0.00006 0.00004 3.11338 D106 -1.14604 0.00000 0.00008 0.00000 0.00008 -1.14596 D107 0.66673 0.00001 0.00022 0.00063 0.00085 0.66758 D108 -1.48349 0.00001 0.00014 0.00054 0.00068 -1.48281 D109 2.78618 0.00001 0.00007 0.00067 0.00074 2.78692 D110 1.13451 0.00000 -0.00005 0.00019 0.00014 1.13465 D111 -2.94237 0.00000 -0.00011 0.00025 0.00014 -2.94223 D112 -0.90118 0.00000 -0.00008 0.00019 0.00011 -0.90106 D113 -0.94927 0.00000 -0.00007 0.00014 0.00007 -0.94921 D114 1.25703 0.00000 -0.00013 0.00019 0.00007 1.25710 D115 -2.98496 -0.00000 -0.00010 0.00014 0.00004 -2.98492 D116 -3.00837 0.00000 -0.00005 0.00011 0.00006 -3.00830 D117 -0.80206 0.00000 -0.00011 0.00017 0.00006 -0.80200 D118 1.23913 -0.00000 -0.00008 0.00012 0.00004 1.23917 D119 -1.05559 0.00000 -0.00001 0.00003 0.00003 -1.05556 D120 1.04652 0.00000 0.00003 0.00002 0.00005 1.04657 D121 -3.12898 0.00000 0.00001 0.00000 0.00002 -3.12896 D122 -0.78541 -0.00000 -0.00014 0.00006 -0.00008 -0.78549 D123 -2.86228 0.00000 -0.00014 0.00010 -0.00004 -2.86232 D124 1.32246 0.00000 -0.00020 0.00010 -0.00010 1.32236 D125 -2.96693 0.00000 -0.00008 -0.00001 -0.00009 -2.96702 D126 1.23938 0.00000 -0.00008 0.00004 -0.00004 1.23934 D127 -0.85906 0.00000 -0.00014 0.00003 -0.00010 -0.85917 D128 1.25783 -0.00000 -0.00008 0.00003 -0.00005 1.25777 D129 -0.81904 0.00000 -0.00009 0.00008 -0.00001 -0.81905 D130 -2.91749 -0.00000 -0.00014 0.00007 -0.00007 -2.91756 D131 0.40649 0.00000 0.00014 0.00005 0.00019 0.40667 D132 3.11539 0.00000 0.00006 0.00016 0.00022 3.11560 D133 2.45913 -0.00000 0.00017 -0.00002 0.00015 2.45928 D134 -1.11516 -0.00000 0.00009 0.00009 0.00018 -1.11498 D135 -1.71047 0.00000 0.00016 0.00003 0.00019 -1.71028 D136 0.99843 0.00000 0.00008 0.00014 0.00022 0.99865 D137 -2.62075 -0.00000 -0.00006 -0.00007 -0.00013 -2.62088 D138 1.61228 -0.00000 -0.00005 -0.00004 -0.00009 1.61219 D139 -0.50713 -0.00000 -0.00000 -0.00009 -0.00009 -0.50722 D140 -0.93304 0.00000 -0.00004 0.00012 0.00008 -0.93296 D141 -3.02094 0.00000 -0.00002 0.00010 0.00008 -3.02086 D142 1.15764 -0.00000 0.00000 0.00008 0.00008 1.15772 D143 -0.46768 0.00001 0.00092 0.00010 0.00102 -0.46666 D144 1.52713 0.00000 0.00092 0.00032 0.00123 1.52836 D145 -2.56437 0.00001 0.00074 0.00077 0.00151 -2.56285 D146 1.60441 0.00001 0.00125 -0.00064 0.00061 1.60502 D147 -2.68397 -0.00000 0.00124 -0.00042 0.00082 -2.68315 D148 -0.49228 0.00001 0.00106 0.00004 0.00111 -0.49117 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006316 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-1.656253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992541 0.124701 0.755720 2 6 0 -0.756463 -1.346303 -1.243730 3 6 0 -3.342334 0.825201 -0.399010 4 6 0 0.765311 -0.479684 0.502776 5 6 0 -0.357915 -0.749431 1.522018 6 6 0 -1.705349 -0.700273 0.810795 7 6 0 -1.963419 0.717859 0.256424 8 6 0 -0.835106 0.966099 -0.756200 9 6 0 0.513800 0.933017 -0.044268 10 6 0 1.673010 1.432261 -0.884813 11 6 0 0.621949 -1.535639 -0.607678 12 7 0 2.897669 1.122100 -0.177375 13 7 0 2.031702 -0.616090 1.175670 14 7 0 4.266324 -0.067968 1.242415 15 8 0 -1.746523 -1.615373 -0.281848 16 8 0 -0.911635 -0.047531 -1.760178 17 8 0 -0.898644 -2.228366 -2.277027 18 8 0 -0.193107 -1.999888 2.155517 19 8 0 -1.875962 1.689224 1.272419 20 8 0 1.536204 2.827650 -1.030598 21 8 0 1.654831 -1.403786 -1.550597 22 8 0 -4.354319 0.858329 0.594075 23 1 0 -3.505523 0.017297 -1.109694 24 1 0 -3.397922 1.776288 -0.929312 25 1 0 -0.335331 0.049159 2.266811 26 1 0 -2.499719 -1.006727 1.490660 27 1 0 -0.980886 1.915175 -1.269096 28 1 0 0.451320 1.612695 0.807413 29 1 0 1.675899 0.959685 -1.867359 30 1 0 0.638271 -2.527956 -0.151872 31 1 0 3.752213 1.380731 -0.639144 32 1 0 4.294862 -0.683216 2.037748 33 1 0 4.826915 0.759951 1.357604 34 1 0 0.742670 -2.054819 2.379623 35 1 0 -2.742190 1.720030 1.691562 36 1 0 1.916955 3.095588 -1.866031 37 1 0 1.467830 -2.002596 -2.275273 38 1 0 -4.599020 -0.036401 0.830391 39 1 0 -1.698387 -2.006470 -2.761191 40 1 0 -1.635937 -2.175178 3.670803 41 6 0 -2.503116 -2.002236 4.301520 42 17 0 -2.659424 -0.253356 4.529679 43 17 0 -3.924091 -2.650437 3.467244 44 17 0 -2.251501 -2.819811 5.845790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496297 0.000000 3 C 6.477249 3.480763 0.000000 4 C 2.321597 2.473279 4.403260 0.000000 5 C 3.546389 2.857352 3.882856 1.540537 0.000000 6 C 4.770093 2.353468 2.543702 2.499540 1.524412 7 C 5.016241 2.822759 1.530531 2.990111 2.516408 8 C 4.200563 2.364545 2.536461 2.497327 2.891544 9 C 2.727181 2.871860 3.873917 1.535657 2.458408 10 C 2.478351 3.708313 5.075254 2.530782 3.831093 11 C 3.199264 1.529846 4.618728 1.539059 2.472622 12 N 1.369113 4.536828 6.250992 2.752320 4.121819 13 N 1.283877 3.763053 5.782491 1.440534 2.418265 14 N 1.377141 5.748344 7.834776 3.601898 4.682538 15 O 5.153943 1.406354 2.918346 2.866136 2.435574 16 O 4.647794 1.406274 2.919373 2.849538 3.401776 17 O 5.465876 1.365998 4.338529 3.681567 4.112466 18 O 4.076968 3.507053 4.942102 2.441544 1.411427 19 O 5.139750 4.098623 2.385469 3.503261 2.883367 20 O 3.552152 4.766932 5.311200 3.726120 4.785295 21 O 3.073246 2.431421 5.591618 2.421064 3.730990 22 O 7.385167 4.602445 1.418248 5.292375 4.406497 23 H 6.761371 3.071595 1.088307 4.592066 4.173873 24 H 6.812128 4.102041 1.090356 4.946999 4.650797 25 H 3.655659 3.801127 4.092788 2.145439 1.092233 26 H 5.655545 3.260544 2.763479 3.451683 2.157431 27 H 4.805601 3.269289 2.742541 3.453127 3.908776 28 H 2.945268 3.797578 4.058006 2.137626 2.597145 29 H 3.051440 3.409235 5.230373 2.918646 4.306432 30 H 3.660997 2.129258 5.210562 2.154094 2.637697 31 H 2.024934 5.303810 7.120314 3.699555 5.108949 32 H 1.998091 6.060006 8.157198 3.854257 4.681741 33 H 2.032421 6.509790 8.356231 4.331749 5.402567 34 H 3.528355 3.984731 5.718617 2.450330 1.910710 35 H 6.025614 4.686305 2.351890 4.307496 3.436823 36 H 4.105683 5.221573 5.913285 4.440732 5.606967 37 H 4.004629 2.538165 5.886805 3.245050 4.395815 38 H 7.593637 4.558845 1.957816 5.392576 4.355884 39 H 6.238217 1.904135 4.037428 4.365131 4.660782 40 H 5.933799 5.060943 5.336426 4.321700 2.878085 41 C 6.877413 5.850713 5.549205 5.237484 3.727873 42 Cl 6.806644 6.176410 5.091328 5.291123 3.819562 43 Cl 7.930546 5.824767 5.231292 5.957410 4.485013 44 Cl 7.879019 7.393758 7.312561 6.566974 5.154333 6 7 8 9 10 6 C 0.000000 7 C 1.544353 0.000000 8 C 2.447364 1.536269 0.000000 9 C 2.885029 2.504660 1.525610 0.000000 10 C 4.340058 3.877681 2.554309 1.516420 0.000000 11 C 2.850652 3.536813 2.898923 2.534441 3.160691 12 N 5.048296 4.897118 3.780606 2.395057 1.447915 13 N 3.755765 4.311081 3.801845 2.488375 2.927455 14 N 6.020548 6.356052 5.575692 4.091328 3.674380 15 O 1.425823 2.404319 2.778432 3.414644 4.620048 16 O 2.768746 2.399740 1.428731 2.436736 3.104261 17 O 3.538429 4.028940 3.538581 4.120018 4.685281 18 O 2.405026 3.758551 4.205631 3.733725 4.950318 19 O 2.439653 1.408349 2.391984 2.831338 4.161116 20 O 5.132703 4.284274 3.027173 2.368078 1.409638 21 O 4.166763 4.567103 3.528060 3.005267 2.913205 22 O 3.081112 2.418707 3.770904 4.910361 6.232592 23 H 2.728335 2.176040 2.855925 4.257773 5.373072 24 H 3.467871 2.141038 2.693400 4.098289 5.082784 25 H 2.135084 2.671981 3.198304 2.615973 3.984864 26 H 1.089566 2.187499 3.422187 3.898706 5.385463 27 H 3.419263 2.173971 1.088605 2.167700 2.724710 28 H 3.162445 2.633493 2.125526 1.091433 2.094925 29 H 4.621776 4.220612 2.745880 2.162139 1.090290 30 H 3.124053 4.179809 3.839852 3.464882 4.158270 31 H 6.018129 5.823219 4.607506 3.322897 2.094300 32 H 6.124397 6.655990 6.069840 4.609060 4.459901 33 H 6.715782 6.879172 6.047243 4.538520 3.927793 34 H 3.207618 4.417990 4.631275 3.854192 4.866396 35 H 2.776448 1.915843 3.193263 3.772793 5.120012 36 H 5.890251 5.021525 3.652436 3.156640 1.946524 37 H 4.613992 5.058046 4.052683 3.808593 3.711297 38 H 2.968912 2.800846 4.205868 5.276905 6.666128 39 H 3.803325 4.074090 3.688009 4.573404 5.168364 40 H 3.218666 4.487192 5.487013 5.299434 6.687032 41 C 3.810079 4.904385 6.097032 6.050072 7.492253 42 Cl 3.865241 4.437159 5.723261 5.691908 7.136387 43 Cl 3.972742 5.049655 6.360711 6.698264 8.181465 44 Cl 5.490164 6.621110 7.741160 7.511550 8.875974 11 12 13 14 15 11 C 0.000000 12 N 3.525285 0.000000 13 N 2.452204 2.366840 0.000000 14 N 4.342624 2.303320 2.301832 0.000000 15 O 2.392108 5.391955 4.171080 6.393135 0.000000 16 O 2.427880 4.287667 4.195913 5.985586 2.310979 17 O 2.361948 5.481437 4.807023 6.612919 2.252864 18 O 2.918063 4.974142 2.797279 4.944957 2.915768 19 O 4.491555 5.021064 4.538025 6.388764 3.654157 20 O 4.478059 2.343177 4.119767 4.583094 5.574708 21 O 1.404751 3.132170 2.862696 4.050337 3.636440 22 O 5.651419 7.297673 6.579774 8.694473 3.699600 23 H 4.438429 6.564348 6.023697 8.120425 2.538704 24 H 5.218397 6.373997 6.295652 8.176696 3.827492 25 H 3.419161 4.192557 2.689980 4.715755 3.355263 26 H 3.798366 6.037056 4.559122 6.835367 2.019787 27 H 3.861952 4.106581 4.632480 6.146036 3.745080 28 H 3.455952 2.682371 2.756938 4.191434 4.054309 29 H 2.987348 2.091685 3.445241 4.175772 4.567027 30 H 1.092116 4.292835 2.712793 4.599821 2.556744 31 H 4.278406 1.005170 3.200156 2.429671 6.272192 32 H 4.605996 3.180894 2.422722 1.005932 6.538178 33 H 5.178205 2.491848 3.120866 1.006469 7.179140 34 H 3.034483 4.612491 2.276192 4.202019 3.670507 35 H 5.215680 5.971470 5.339818 7.246927 4.001327 36 H 4.970791 2.776331 4.800173 5.018970 6.174452 37 H 1.927287 4.026083 3.761563 4.893720 3.802071 38 H 5.619099 7.652324 6.664963 8.874970 3.444847 39 H 3.200509 6.130887 5.598713 7.440728 2.510461 40 H 4.879801 6.799566 4.701917 6.721168 3.993628 41 C 5.838148 7.680524 5.679517 7.676252 4.661476 42 Cl 6.229293 7.411445 5.778202 7.668537 5.083234 43 Cl 6.205984 8.605329 6.697862 8.871410 4.457449 44 Cl 7.180046 8.850487 6.709116 8.440720 6.265271 16 17 18 19 20 16 O 0.000000 17 O 2.241282 0.000000 18 O 4.434033 4.494155 0.000000 19 O 3.625312 5.375986 4.149869 0.000000 20 O 3.845890 5.748510 6.037133 4.271157 0.000000 21 O 2.910343 2.779904 4.183957 5.477466 4.264918 22 O 4.267923 5.450926 5.284240 2.700517 6.419973 23 H 2.674993 3.633384 5.069787 3.335457 5.772638 24 H 3.193474 4.909173 5.834939 2.677977 5.045911 25 H 4.069166 5.113796 2.056990 2.460116 4.700592 26 H 3.742996 4.272155 2.597857 2.775762 6.111291 27 H 2.024394 4.265163 5.260826 2.703981 2.687980 28 H 3.347613 5.107829 3.909403 2.374516 2.455885 29 H 2.778723 4.118224 5.332522 4.796473 2.051579 30 H 3.337868 2.639724 2.508802 5.112199 5.500996 31 H 5.004810 6.110541 5.899513 5.951940 2.675352 32 H 6.475797 6.926563 4.678607 6.655319 5.417668 33 H 6.580543 7.410979 5.783943 6.767523 4.561543 34 H 4.889160 4.940487 0.963805 4.701170 6.008146 35 H 4.288323 5.893911 4.533307 0.962799 5.190534 36 H 4.229814 6.036639 6.825620 5.119956 0.956405 37 H 3.122412 2.377220 4.731873 6.115276 4.988504 38 H 4.506438 5.305990 5.002330 3.253954 7.021897 39 H 2.336333 0.960854 5.141977 5.473546 6.068464 40 H 5.877674 5.993589 2.099661 4.554499 7.562668 41 C 6.564897 6.775156 3.153010 4.816187 8.250781 42 Cl 6.531418 7.302893 3.843141 3.872618 7.616598 43 Cl 6.570841 6.506006 4.008002 5.276813 8.947337 44 Cl 8.205579 8.255918 4.304343 6.433362 9.670845 21 22 23 24 25 21 O 0.000000 22 O 6.769539 0.000000 23 H 5.370579 2.081014 0.000000 24 H 6.002431 2.019419 1.771487 0.000000 25 H 4.543611 4.427761 4.631622 4.751593 0.000000 26 H 5.164028 2.778820 2.970204 3.795815 2.530194 27 H 4.247558 3.996045 3.162458 2.444751 4.049864 28 H 4.013454 4.869163 4.677307 4.226066 2.278883 29 H 2.384697 6.514020 5.320647 5.224024 4.686733 30 H 2.062421 6.078595 4.956486 5.951620 3.665986 31 H 3.603234 8.216422 7.399668 7.166944 5.188995 32 H 4.512783 8.903308 8.440564 8.604158 4.693350 33 H 4.816795 9.213453 8.721733 8.597143 5.289676 34 H 4.086871 6.136278 5.875044 6.539949 2.366757 35 H 6.293141 2.132128 3.365861 2.702246 2.985916 36 H 4.518028 7.098333 6.281018 5.555710 5.606595 37 H 0.958487 7.093340 5.492975 6.306118 5.300153 38 H 6.830044 0.957217 2.227678 2.797326 4.499963 39 H 3.615637 5.149646 3.176289 4.533592 5.600387 40 H 6.219905 5.104706 5.581707 6.315040 2.934356 41 C 7.203745 5.035368 5.862130 6.514563 3.612139 42 Cl 7.543609 4.426905 5.708911 5.870725 3.257835 43 Cl 7.606394 4.555396 5.314167 6.261186 4.648447 44 Cl 8.483578 6.747671 7.615806 8.266826 4.971095 26 27 28 29 30 26 H 0.000000 27 H 4.296583 0.000000 28 H 4.004602 2.540589 0.000000 29 H 5.707789 2.886068 3.013373 0.000000 30 H 3.854741 4.859143 4.254429 4.022836 0.000000 31 H 7.023010 4.804653 3.611402 2.448851 5.021145 32 H 6.824244 6.746879 4.643033 4.980759 4.644154 33 H 7.537800 6.478013 4.491739 4.513223 5.534762 34 H 3.521624 5.660800 4.000924 5.291031 2.577445 35 H 2.744879 3.450474 3.315381 5.723946 5.733337 36 H 6.899521 3.185466 3.390333 2.149463 6.016446 37 H 5.560167 4.728376 4.858660 2.997466 2.339445 38 H 2.405110 4.615993 5.312813 6.902510 5.882338 39 H 4.440705 4.256813 5.518562 4.580701 3.541252 40 H 2.620004 6.446913 5.186871 7.174041 4.461986 41 C 2.981943 6.978184 5.831398 8.018242 5.475161 42 Cl 3.135077 6.414499 5.197513 7.822313 6.161616 43 Cl 2.938962 7.206954 6.662824 8.535271 5.824787 44 Cl 4.723985 8.640379 7.234473 9.444666 6.663926 31 32 33 34 35 31 H 0.000000 32 H 3.423463 0.000000 33 H 2.351033 1.681787 0.000000 34 H 5.474788 3.823120 5.064436 0.000000 35 H 6.908298 7.444162 7.637057 5.183355 0.000000 36 H 2.795381 5.930708 4.931013 6.777258 6.021318 37 H 4.397980 5.323066 5.666827 4.711331 6.878808 38 H 8.597144 8.998735 9.474196 5.916738 2.697125 39 H 6.759087 7.791011 8.197385 5.691139 5.899436 40 H 7.762235 6.329866 7.465543 2.709133 4.507088 41 C 8.659316 7.285395 8.368134 3.772476 4.552395 42 Cl 8.396192 7.399770 8.193541 4.409337 3.457746 43 Cl 9.593663 8.571150 9.626081 4.828699 4.863221 44 Cl 9.784860 7.868995 9.113862 4.643768 6.173211 36 37 38 39 40 36 H 0.000000 37 H 5.134265 0.000000 38 H 7.716086 7.093500 0.000000 39 H 6.316883 3.203289 5.019393 0.000000 40 H 8.429742 6.709618 4.628409 6.434509 0.000000 41 C 9.141309 7.682618 4.506225 7.108410 1.086145 42 Cl 8.547735 8.148707 4.182563 7.560012 2.340639 43 Cl 9.776423 7.903734 3.773819 6.645439 2.345838 44 Cl 10.575450 8.969555 6.197777 8.663001 2.350540 41 42 43 44 41 C 0.000000 42 Cl 1.770613 0.000000 43 Cl 1.770693 2.911039 0.000000 44 Cl 1.765363 2.912943 2.912684 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.870159 -2.513299 -0.283125 2 6 0 -1.406882 1.270505 1.655517 3 6 0 0.142652 3.197805 -0.794007 4 6 0 -1.432197 -0.775270 0.265813 5 6 0 0.084873 -0.585775 0.076481 6 6 0 0.431517 0.890081 0.236228 7 6 0 -0.244588 1.719421 -0.877370 8 6 0 -1.753406 1.517532 -0.670418 9 6 0 -2.105626 0.043466 -0.845225 10 6 0 -3.593794 -0.234044 -0.933948 11 6 0 -1.781200 -0.212841 1.655264 12 7 0 -3.781377 -1.667681 -0.856781 13 7 0 -1.726083 -2.183846 0.197387 14 7 0 -3.281194 -3.826544 -0.228761 15 8 0 -0.015227 1.392578 1.493561 16 8 0 -2.084034 1.972976 0.642795 17 8 0 -1.758117 1.821542 2.855076 18 8 0 0.822416 -1.356451 1.000719 19 8 0 0.100968 1.239501 -2.155538 20 8 0 -4.053950 0.250036 -2.175320 21 8 0 -3.143118 -0.407879 1.938931 22 8 0 1.473693 3.380792 -1.248184 23 1 0 0.007075 3.585107 0.213975 24 1 0 -0.496804 3.759731 -1.475338 25 1 0 0.337090 -0.887665 -0.942451 26 1 0 1.512663 1.024794 0.224772 27 1 0 -2.322441 2.137780 -1.360745 28 1 0 -1.686284 -0.282573 -1.798681 29 1 0 -4.132835 0.260150 -0.125283 30 1 0 -1.155677 -0.708093 2.401028 31 1 0 -4.732954 -1.990625 -0.880755 32 1 0 -2.546075 -4.458181 0.040563 33 1 0 -3.822768 -4.154396 -1.011187 34 1 0 0.399359 -2.222381 1.011058 35 1 0 0.937765 1.657532 -2.383580 36 1 0 -4.967630 0.519199 -2.089004 37 1 0 -3.340033 0.049750 2.757771 38 1 0 2.081035 3.239262 -0.521982 39 1 0 -1.657330 2.775217 2.795185 40 1 0 2.860777 -1.202104 0.521304 41 6 0 3.800968 -0.881825 0.081788 42 17 0 3.502288 -0.535515 -1.628747 43 17 0 4.331005 0.579728 0.929301 44 17 0 4.982687 -2.180406 0.265453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2508778 0.1155020 0.1018303 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3379.6197852803 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3379.5747017122 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69016 LenP2D= 141473. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.74D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000078 0.000025 0.000116 Ang= 0.02 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= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2228 339. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2957 2936. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95279877 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69016 LenP2D= 141473. 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 0.000008326 -0.000001168 -0.000002524 2 6 -0.000001732 -0.000007785 -0.000004098 3 6 0.000004464 -0.000017751 0.000015191 4 6 0.000012200 -0.000010732 0.000009194 5 6 -0.000003110 0.000036292 0.000006548 6 6 -0.000003821 0.000010593 -0.000017717 7 6 -0.000009658 -0.000017725 -0.000015900 8 6 0.000003525 -0.000009955 -0.000007948 9 6 -0.000006571 0.000008633 -0.000001195 10 6 0.000004888 -0.000001752 -0.000000800 11 6 -0.000000349 0.000001262 0.000000198 12 7 -0.000003518 0.000005709 -0.000003206 13 7 -0.000005079 0.000007438 -0.000002303 14 7 -0.000010526 0.000008677 0.000010954 15 8 -0.000001205 -0.000004595 0.000008633 16 8 0.000001742 0.000010905 0.000003236 17 8 0.000000883 0.000000859 0.000004805 18 8 0.000021007 -0.000016514 0.000013883 19 8 -0.000018686 0.000010075 0.000006844 20 8 -0.000002976 0.000000221 -0.000001057 21 8 0.000002716 -0.000006747 -0.000002789 22 8 -0.000007168 0.000007138 -0.000013731 23 1 -0.000000658 -0.000001070 -0.000008125 24 1 0.000005032 0.000001306 0.000006731 25 1 0.000000940 -0.000009022 0.000001394 26 1 0.000006017 0.000002405 -0.000004612 27 1 -0.000003254 0.000000189 -0.000000522 28 1 0.000002842 -0.000001591 -0.000000790 29 1 -0.000003973 0.000003917 -0.000000973 30 1 -0.000000331 0.000000966 -0.000001692 31 1 -0.000002415 0.000001877 0.000003125 32 1 0.000000520 0.000002233 -0.000004972 33 1 0.000001713 -0.000000704 -0.000009363 34 1 -0.000001958 -0.000010528 -0.000012637 35 1 0.000006048 0.000000161 0.000003867 36 1 -0.000000810 0.000000934 -0.000002614 37 1 0.000000114 0.000000618 -0.000000047 38 1 0.000006246 -0.000009627 0.000015412 39 1 0.000000705 -0.000001438 0.000001209 40 1 -0.000000090 -0.000010173 -0.000002095 41 6 -0.000017996 0.000008175 -0.000006162 42 17 -0.000004177 0.000008841 0.000003037 43 17 0.000016116 0.000002844 0.000006819 44 17 0.000004016 -0.000003391 0.000006791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036292 RMS 0.000008051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038246 RMS 0.000005018 Search for a local minimum. Step number 28 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.11D-07 DEPred=-1.66D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.52D-03 DXMaxT set to 1.93D-01 ITU= 0 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00180 0.00364 0.00549 0.00637 0.00830 Eigenvalues --- 0.01007 0.01208 0.01413 0.01512 0.01553 Eigenvalues --- 0.01595 0.01619 0.01655 0.01669 0.01867 Eigenvalues --- 0.01885 0.02107 0.02190 0.02240 0.02487 Eigenvalues --- 0.02703 0.03009 0.03166 0.03715 0.04149 Eigenvalues --- 0.04293 0.04370 0.04560 0.04840 0.04924 Eigenvalues --- 0.04943 0.05096 0.05310 0.05365 0.05561 Eigenvalues --- 0.05660 0.05802 0.05893 0.05992 0.06165 Eigenvalues --- 0.06243 0.06279 0.06569 0.06885 0.07065 Eigenvalues --- 0.07572 0.07732 0.07970 0.08184 0.08875 Eigenvalues --- 0.09046 0.10075 0.10168 0.10463 0.11155 Eigenvalues --- 0.11412 0.11598 0.11855 0.12382 0.12828 Eigenvalues --- 0.13535 0.13946 0.14534 0.15260 0.15356 Eigenvalues --- 0.15971 0.15990 0.16003 0.16009 0.16034 Eigenvalues --- 0.16057 0.16329 0.17393 0.18378 0.18733 Eigenvalues --- 0.21890 0.22554 0.22978 0.24166 0.24949 Eigenvalues --- 0.25217 0.25606 0.26249 0.26678 0.27203 Eigenvalues --- 0.27375 0.27717 0.29457 0.29714 0.29929 Eigenvalues --- 0.30167 0.31076 0.33777 0.34497 0.34628 Eigenvalues --- 0.34644 0.34762 0.34912 0.34969 0.35080 Eigenvalues --- 0.35370 0.36118 0.36491 0.38977 0.39094 Eigenvalues --- 0.40286 0.40599 0.42759 0.44146 0.44687 Eigenvalues --- 0.44768 0.45760 0.46519 0.46629 0.46810 Eigenvalues --- 0.47234 0.48311 0.49273 0.51613 0.54935 Eigenvalues --- 0.55308 0.55810 0.56048 0.56225 0.56474 Eigenvalues --- 0.68726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.27327772D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48515 -0.23941 -0.11685 -0.20938 0.08151 RFO-DIIS coefs: -0.00101 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057288 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58725 0.00000 0.00001 -0.00001 0.00000 2.58725 R2 2.42618 0.00000 0.00003 -0.00002 0.00001 2.42619 R3 2.60242 -0.00001 -0.00006 0.00001 -0.00006 2.60236 R4 2.89099 -0.00000 -0.00001 0.00000 -0.00000 2.89099 R5 2.65762 0.00000 -0.00009 0.00005 -0.00004 2.65759 R6 2.65747 0.00000 0.00007 -0.00002 0.00005 2.65752 R7 2.58136 -0.00001 0.00002 -0.00003 -0.00001 2.58135 R8 2.89228 -0.00002 -0.00001 -0.00004 -0.00006 2.89223 R9 2.68010 0.00000 0.00001 -0.00001 0.00000 2.68011 R10 2.05660 0.00000 0.00000 0.00001 0.00002 2.05662 R11 2.06047 -0.00000 -0.00001 0.00001 -0.00001 2.06047 R12 2.91119 0.00000 0.00003 -0.00001 0.00002 2.91121 R13 2.90197 0.00001 -0.00007 0.00009 0.00002 2.90199 R14 2.90840 0.00001 -0.00003 0.00004 0.00001 2.90841 R15 2.72221 -0.00001 0.00001 -0.00003 -0.00002 2.72219 R16 2.88072 0.00001 -0.00002 0.00004 0.00002 2.88074 R17 2.66721 0.00002 -0.00017 0.00017 -0.00000 2.66721 R18 2.06402 -0.00001 0.00003 -0.00004 -0.00001 2.06401 R19 2.91840 -0.00002 0.00009 -0.00012 -0.00003 2.91837 R20 2.69441 -0.00000 0.00004 -0.00002 0.00001 2.69443 R21 2.05898 -0.00001 0.00003 -0.00003 -0.00000 2.05898 R22 2.90313 0.00001 0.00002 0.00001 0.00003 2.90315 R23 2.66139 0.00002 -0.00004 0.00005 0.00001 2.66140 R24 2.88299 0.00001 0.00003 0.00001 0.00004 2.88302 R25 2.69991 -0.00001 -0.00003 -0.00002 -0.00004 2.69987 R26 2.05716 0.00000 0.00000 0.00000 0.00000 2.05717 R27 2.86562 0.00000 -0.00004 0.00004 0.00000 2.86562 R28 2.06251 -0.00000 -0.00000 -0.00001 -0.00001 2.06250 R29 2.73616 -0.00000 0.00005 -0.00004 0.00001 2.73617 R30 2.66383 0.00000 -0.00002 0.00001 -0.00001 2.66382 R31 2.06035 -0.00000 -0.00002 0.00001 -0.00000 2.06035 R32 2.65460 0.00000 -0.00001 0.00001 -0.00000 2.65459 R33 2.06380 -0.00000 0.00001 -0.00001 0.00000 2.06380 R34 1.89950 -0.00000 0.00000 -0.00001 -0.00001 1.89949 R35 1.90094 -0.00000 -0.00001 -0.00000 -0.00001 1.90092 R36 1.90195 -0.00000 -0.00001 -0.00000 -0.00002 1.90193 R37 1.81575 -0.00000 0.00000 -0.00000 -0.00000 1.81575 R38 1.82133 -0.00001 0.00003 -0.00004 -0.00001 1.82131 R39 3.96778 0.00001 0.00072 0.00022 0.00094 3.96872 R40 1.81943 -0.00000 -0.00000 -0.00001 -0.00001 1.81942 R41 1.80734 0.00000 -0.00001 0.00001 0.00000 1.80734 R42 1.81128 -0.00000 0.00000 -0.00000 0.00000 1.81128 R43 1.80888 0.00001 0.00001 0.00001 0.00002 1.80890 R44 2.05252 0.00001 -0.00008 0.00006 -0.00002 2.05250 R45 3.34597 0.00001 0.00011 -0.00008 0.00003 3.34600 R46 3.34612 -0.00002 -0.00006 -0.00000 -0.00006 3.34606 R47 3.33605 0.00001 -0.00013 0.00012 -0.00001 3.33604 A1 2.20360 0.00000 -0.00003 0.00002 -0.00001 2.20359 A2 1.98983 0.00000 0.00004 -0.00002 0.00003 1.98985 A3 2.08966 -0.00000 -0.00002 -0.00000 -0.00002 2.08964 A4 1.90314 0.00000 0.00004 -0.00004 0.00000 1.90315 A5 1.94594 0.00000 -0.00005 0.00002 -0.00002 1.94592 A6 1.90537 -0.00000 0.00001 -0.00000 0.00000 1.90537 A7 1.92858 -0.00000 -0.00001 0.00003 0.00002 1.92860 A8 1.89711 0.00000 0.00002 -0.00002 0.00001 1.89712 A9 1.88292 0.00000 -0.00001 0.00000 -0.00001 1.88291 A10 1.92265 -0.00000 0.00003 0.00000 0.00003 1.92268 A11 1.94194 0.00000 0.00005 0.00001 0.00006 1.94199 A12 1.89166 -0.00001 -0.00002 -0.00007 -0.00009 1.89157 A13 1.94723 0.00000 -0.00001 0.00004 0.00004 1.94726 A14 1.85856 0.00000 -0.00007 0.00002 -0.00006 1.85850 A15 1.89894 0.00000 0.00002 -0.00001 0.00001 1.89895 A16 1.85183 -0.00000 -0.00003 -0.00002 -0.00004 1.85179 A17 1.86430 0.00000 0.00002 -0.00000 0.00001 1.86432 A18 1.89161 0.00000 -0.00004 0.00005 0.00001 1.89163 A19 1.93787 0.00000 0.00006 -0.00005 0.00001 1.93788 A20 1.97958 -0.00000 0.00007 -0.00005 0.00002 1.97959 A21 1.93259 0.00000 -0.00008 0.00007 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Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003871 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-6.265372D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992686 0.124643 0.755582 2 6 0 -0.756412 -1.346275 -1.243796 3 6 0 -3.342368 0.824786 -0.398691 4 6 0 0.765468 -0.479830 0.502712 5 6 0 -0.357678 -0.749727 1.522015 6 6 0 -1.705162 -0.700509 0.810865 7 6 0 -1.963421 0.717626 0.256640 8 6 0 -0.835133 0.966058 -0.755987 9 6 0 0.513822 0.932945 -0.044109 10 6 0 1.672952 1.432423 -0.884628 11 6 0 0.622054 -1.535645 -0.607876 12 7 0 2.897673 1.122229 -0.177301 13 7 0 2.031915 -0.616283 1.175467 14 7 0 4.266488 -0.068093 1.242118 15 8 0 -1.746376 -1.615486 -0.281887 16 8 0 -0.911627 -0.047419 -1.760089 17 8 0 -0.898644 -2.228201 -2.277196 18 8 0 -0.192939 -2.000294 2.155316 19 8 0 -1.876105 1.688978 1.272664 20 8 0 1.536055 2.827827 -1.030136 21 8 0 1.654862 -1.403688 -1.550860 22 8 0 -4.354359 0.857236 0.594413 23 1 0 -3.505349 0.017174 -1.109768 24 1 0 -3.398217 1.776116 -0.928521 25 1 0 -0.335012 0.048734 2.266937 26 1 0 -2.499453 -1.007145 1.490741 27 1 0 -0.980980 1.915205 -1.268739 28 1 0 0.451367 1.612480 0.807684 29 1 0 1.675822 0.960065 -1.867277 30 1 0 0.638412 -2.528021 -0.152199 31 1 0 3.752162 1.381101 -0.639031 32 1 0 4.295195 -0.683355 2.037425 33 1 0 4.827350 0.759680 1.356955 34 1 0 0.742880 -2.055608 2.379117 35 1 0 -2.742164 1.719330 1.692178 36 1 0 1.916784 3.095966 -1.865515 37 1 0 1.467782 -2.002384 -2.275610 38 1 0 -4.598009 -0.037667 0.831204 39 1 0 -1.698415 -2.006246 -2.761284 40 1 0 -1.636317 -2.174495 3.670896 41 6 0 -2.503755 -2.001123 4.301122 42 17 0 -2.660064 -0.252081 4.528141 43 17 0 -3.924393 -2.649760 3.466680 44 17 0 -2.252927 -2.817762 5.846009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496315 0.000000 3 C 6.477303 3.480643 0.000000 4 C 2.321601 2.473284 4.403279 0.000000 5 C 3.546389 2.857371 3.882857 1.540546 0.000000 6 C 4.770084 2.353460 2.543618 2.499534 1.524424 7 C 5.016330 2.822740 1.530502 2.990199 2.516488 8 C 4.200598 2.364537 2.536502 2.497367 2.891570 9 C 2.727200 2.871861 3.873968 1.535666 2.458382 10 C 2.478362 3.708365 5.075312 2.530801 3.831079 11 C 3.199292 1.529844 4.618661 1.539063 2.472645 12 N 1.369115 4.536878 6.251048 2.752328 4.121796 13 N 1.283882 3.763043 5.782523 1.440523 2.418276 14 N 1.377112 5.748308 7.834805 3.601859 4.682508 15 O 5.153940 1.406333 2.918177 2.866125 2.435587 16 O 4.647781 1.406299 2.919357 2.849543 3.401809 17 O 5.465900 1.365994 4.338352 3.681569 4.112485 18 O 4.077108 3.507022 4.941955 2.441609 1.411426 19 O 5.140004 4.098664 2.385410 3.503493 2.883588 20 O 3.552149 4.766988 5.311299 3.726126 4.785247 21 O 3.073311 2.431425 5.591592 2.421093 3.731024 22 O 7.385238 4.602140 1.418251 5.292333 4.406386 23 H 6.761326 3.071418 1.088315 4.592056 4.173996 24 H 6.812283 4.102177 1.090353 4.947120 4.650795 25 H 3.655615 3.801167 4.092923 2.145443 1.092229 26 H 5.655527 3.260505 2.763409 3.451662 2.157415 27 H 4.805622 3.269297 2.742654 3.453160 3.908795 28 H 2.945280 3.797569 4.058106 2.137623 2.597084 29 H 3.051468 3.409354 5.230418 2.918714 4.306485 30 H 3.661051 2.129236 5.210440 2.154098 2.637710 31 H 2.024954 5.303918 7.120365 3.699592 5.108946 32 H 1.998127 6.060083 8.157298 3.854315 4.681803 33 H 2.032465 6.509789 8.356484 4.331859 5.402784 34 H 3.528594 3.984536 5.718578 2.450404 1.910805 35 H 6.025673 4.686266 2.352060 4.307507 3.436710 36 H 4.105664 5.221686 5.913418 4.440759 5.606950 37 H 4.004710 2.538141 5.886702 3.245071 4.395840 38 H 7.592806 4.558064 1.957830 5.391688 4.354843 39 H 6.238226 1.904128 4.037223 4.365127 4.660801 40 H 5.934033 5.061065 5.335525 4.321787 2.877945 41 C 6.877543 5.850483 5.547726 5.237373 3.727610 42 Cl 6.806445 6.175468 5.089091 5.290579 3.819087 43 Cl 7.930532 5.824411 5.229944 5.957222 4.484785 44 Cl 7.879508 7.393928 7.311040 6.567150 5.154189 6 7 8 9 10 6 C 0.000000 7 C 1.544335 0.000000 8 C 2.447329 1.536283 0.000000 9 C 2.884968 2.504705 1.525630 0.000000 10 C 4.340017 3.877710 2.554317 1.516421 0.000000 11 C 2.850651 3.536848 2.898939 2.534459 3.160760 12 N 5.048260 4.897167 3.780623 2.395060 1.447921 13 N 3.755765 4.311179 3.801879 2.488388 2.927464 14 N 6.020509 6.356122 5.575700 4.091327 3.674375 15 O 1.425829 2.404273 2.778400 3.414606 4.620049 16 O 2.768760 2.399741 1.428708 2.436721 3.104257 17 O 3.538423 4.028892 3.538559 4.120022 4.685351 18 O 2.404954 3.758545 4.205632 3.733747 4.950389 19 O 2.439698 1.408352 2.391999 2.831471 4.161194 20 O 5.132633 4.284282 3.027189 2.368076 1.409632 21 O 4.166769 4.567166 3.528115 3.005349 2.913369 22 O 3.080855 2.418712 3.770991 4.910462 6.232727 23 H 2.728474 2.176061 2.855800 4.257699 5.372933 24 H 3.467791 2.140945 2.693578 4.098436 5.082992 25 H 2.135140 2.672158 3.198386 2.615966 3.984830 26 H 1.089566 2.187503 3.422174 3.898658 5.385428 27 H 3.419233 2.173975 1.088607 2.167715 2.724697 28 H 3.162364 2.633556 2.125561 1.091430 2.094901 29 H 4.621797 4.220650 2.745887 2.162157 1.090289 30 H 3.124041 4.179822 3.839855 3.464894 4.158347 31 H 6.018112 5.823256 4.607517 3.322893 2.094293 32 H 6.124461 6.656142 6.069924 4.609120 4.459941 33 H 6.715957 6.879465 6.047383 4.538670 3.927787 34 H 3.207587 4.418122 4.631357 3.854340 4.866562 35 H 2.776276 1.915887 3.193383 3.772869 5.120107 36 H 5.890222 5.021557 3.652479 3.156657 1.946527 37 H 4.613977 5.058053 4.052693 3.808647 3.711445 38 H 2.967884 2.800293 4.205457 5.276275 6.665598 39 H 3.803320 4.074011 3.687962 4.573388 5.168404 40 H 3.218252 4.486480 5.486552 5.299107 6.686846 41 C 3.809362 4.903202 6.096131 6.049426 7.491737 42 Cl 3.864074 4.435241 5.721559 5.690633 7.135170 43 Cl 3.972143 5.048669 6.359920 6.697698 8.180976 44 Cl 5.489579 6.619957 7.740399 7.511071 8.875702 11 12 13 14 15 11 C 0.000000 12 N 3.525355 0.000000 13 N 2.452192 2.366842 0.000000 14 N 4.342590 2.303317 2.301797 0.000000 15 O 2.392092 5.391958 4.171064 6.393086 0.000000 16 O 2.427877 4.287664 4.195895 5.985529 2.311001 17 O 2.361945 5.481511 4.807009 6.612883 2.252849 18 O 2.918105 4.974247 2.797421 4.945080 2.915681 19 O 4.491706 5.021211 4.538314 6.389028 3.654168 20 O 4.478123 2.343159 4.119763 4.583094 5.574698 21 O 1.404751 3.132331 2.862697 4.050325 3.636423 22 O 5.651200 7.297790 6.579771 8.694525 3.699166 23 H 4.438309 6.564246 6.023691 8.120350 2.538691 24 H 5.218539 6.374177 6.295766 8.176826 3.827490 25 H 3.419178 4.192486 2.689962 4.715686 3.355306 26 H 3.798329 6.037016 4.559108 6.835319 2.019756 27 H 3.861971 4.106580 4.632506 6.146039 3.745062 28 H 3.455956 2.682341 2.756951 4.191444 4.054258 29 H 2.987489 2.091707 3.445282 4.175764 4.567096 30 H 1.092118 4.292926 2.712801 4.599815 2.556708 31 H 4.278545 1.005167 3.200186 2.429695 6.272241 32 H 4.606081 3.180914 2.422789 1.005925 6.538246 33 H 5.178185 2.491794 3.121005 1.006460 7.179213 34 H 3.034318 4.612705 2.276409 4.202236 3.670292 35 H 5.215656 5.971536 5.339842 7.246974 4.001190 36 H 4.970895 2.776301 4.800168 5.018940 6.174496 37 H 1.927288 4.026250 3.761576 4.893736 3.802031 38 H 5.618179 7.651646 6.664023 8.874068 3.443878 39 H 3.200501 6.130934 5.598694 7.440682 2.510459 40 H 4.880190 6.799564 4.702245 6.721532 3.993631 41 C 5.838288 7.680301 5.679772 7.676607 4.661149 42 Cl 6.228844 7.410692 5.778212 7.668697 5.082329 43 Cl 6.205919 8.605061 6.697932 8.871539 4.457043 44 Cl 7.180666 8.850564 6.709720 8.441520 6.265235 16 17 18 19 20 16 O 0.000000 17 O 2.241290 0.000000 18 O 4.434031 4.494120 0.000000 19 O 3.625312 5.375986 4.150042 0.000000 20 O 3.845909 5.748594 6.037157 4.271147 0.000000 21 O 2.910346 2.779888 4.184023 5.477646 4.265089 22 O 4.267843 5.450507 5.283872 2.700660 6.420231 23 H 2.674786 3.633113 5.069812 3.335468 5.772509 24 H 3.193730 4.909312 5.834820 2.677617 5.046133 25 H 4.069234 5.113830 2.056978 2.460477 4.700524 26 H 3.743015 4.272109 2.597693 2.775824 6.111231 27 H 2.024383 4.265159 5.260826 2.703915 2.687987 28 H 3.347607 5.107822 3.909396 2.374697 2.455849 29 H 2.778742 4.118367 5.332659 4.796533 2.051554 30 H 3.337862 2.639706 2.508837 5.112349 5.501058 31 H 5.004834 6.110698 5.899663 5.952038 2.675277 32 H 6.475842 6.926649 4.678843 6.655657 5.417673 33 H 6.580519 7.410904 5.784301 6.768088 4.561585 34 H 4.889094 4.940206 0.963797 4.701621 6.008332 35 H 4.288405 5.893853 4.533061 0.962794 5.190656 36 H 4.229880 6.036793 6.825677 5.119940 0.956406 37 H 3.122377 2.377177 4.731924 6.115389 4.988667 38 H 4.506030 5.305270 5.000981 3.253452 7.021565 39 H 2.336329 0.960854 5.141930 5.473481 6.068519 40 H 5.877518 5.993900 2.100159 4.553618 7.562199 41 C 6.564306 6.775117 3.153467 4.814805 8.249917 42 Cl 6.529989 7.302072 3.843599 3.870456 7.614964 43 Cl 6.570240 6.505765 4.008145 5.275778 8.946608 44 Cl 8.205280 8.256399 4.305000 6.431810 9.670079 21 22 23 24 25 21 O 0.000000 22 O 6.769396 0.000000 23 H 5.370399 2.081047 0.000000 24 H 6.002672 2.019376 1.771498 0.000000 25 H 4.543644 4.427885 4.631864 4.751634 0.000000 26 H 5.164002 2.778488 2.970472 3.795675 2.530250 27 H 4.247624 3.996289 3.162314 2.445021 4.049937 28 H 4.013527 4.869383 4.677309 4.226166 2.278840 29 H 2.384930 6.514106 5.320469 5.224277 4.686758 30 H 2.062413 6.078253 4.956381 5.951693 3.665984 31 H 3.603491 8.216538 7.399550 7.167130 5.188914 32 H 4.512874 8.903398 8.440619 8.604326 4.693340 33 H 4.816662 9.213836 8.721806 8.597471 5.289942 34 H 4.086738 6.136096 5.875048 6.539974 2.367000 35 H 6.293201 2.132480 3.366108 2.702165 2.985903 36 H 4.518240 7.098619 6.280894 5.556005 5.606546 37 H 0.958487 7.093081 5.492707 6.306319 5.300178 38 H 6.829249 0.957228 2.228067 2.797488 4.499104 39 H 3.615615 5.149201 3.175963 4.533719 5.600430 40 H 6.220348 5.103321 5.581347 6.313973 2.933810 41 C 7.203938 5.033353 5.861266 6.512815 3.611547 42 Cl 7.543145 4.424413 5.707277 5.868016 3.257208 43 Cl 7.606345 4.553439 5.313380 6.259635 4.648108 44 Cl 8.484344 6.745434 7.615001 8.264966 4.970409 26 27 28 29 30 26 H 0.000000 27 H 4.296582 0.000000 28 H 4.004540 2.540628 0.000000 29 H 5.707812 2.886024 3.013362 0.000000 30 H 3.854674 4.859151 4.254423 4.022992 0.000000 31 H 7.022985 4.804625 3.611338 2.448887 5.021322 32 H 6.824290 6.746944 4.643074 4.980828 4.644277 33 H 7.538011 6.478133 4.492015 4.513088 5.534774 34 H 3.521535 5.660910 4.001156 5.291174 2.577139 35 H 2.744658 3.450677 3.315477 5.724055 5.733238 36 H 6.899501 3.185494 3.390305 2.149450 6.016554 37 H 5.560113 4.728396 4.858708 2.997686 2.339450 38 H 2.403916 4.615882 5.312225 6.902045 5.881246 39 H 4.440674 4.256781 5.518539 4.580800 3.541234 40 H 2.619310 6.446324 5.186288 7.174057 4.462670 41 C 2.980981 6.977092 5.830522 8.017896 5.475665 42 Cl 3.133961 6.412509 5.196094 7.821162 6.161610 43 Cl 2.938192 7.206024 6.662149 8.534890 5.824972 44 Cl 4.723078 8.639356 7.233601 9.444672 6.665005 31 32 33 34 35 31 H 0.000000 32 H 3.423490 0.000000 33 H 2.350778 1.681838 0.000000 34 H 5.475030 3.823450 5.064934 0.000000 35 H 6.908343 7.444227 7.637464 5.183394 0.000000 36 H 2.795288 5.930687 4.930917 6.777437 6.021470 37 H 4.398266 5.323192 5.666677 4.711136 6.878819 38 H 8.596501 8.997830 9.473625 5.915506 2.696752 39 H 6.759206 7.791086 8.197308 5.690877 5.899377 40 H 7.762308 6.330446 7.466103 2.709872 4.505562 41 C 8.659160 7.286052 8.368707 3.773290 4.550296 42 Cl 8.395450 7.400357 8.193989 4.410334 3.454835 43 Cl 9.593445 8.571531 9.626434 4.829001 4.861632 44 Cl 9.785054 7.870128 9.114825 4.644899 6.170807 36 37 38 39 40 36 H 0.000000 37 H 5.134486 0.000000 38 H 7.715858 7.092688 0.000000 39 H 6.317011 3.203233 5.018856 0.000000 40 H 8.429360 6.710141 4.626176 6.434679 0.000000 41 C 9.140508 7.682872 4.503486 7.108177 1.086137 42 Cl 8.546098 8.148233 4.179586 7.558940 2.340642 43 Cl 9.775736 7.903705 3.771276 6.645045 2.345820 44 Cl 10.574794 8.970464 6.194885 8.663229 2.350557 41 42 43 44 41 C 0.000000 42 Cl 1.770626 0.000000 43 Cl 1.770659 2.911029 0.000000 44 Cl 1.765358 2.912947 2.912598 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.870936 -2.512834 -0.282663 2 6 0 -1.406820 1.271101 1.655129 3 6 0 0.144139 3.197062 -0.794375 4 6 0 -1.432499 -0.775145 0.266119 5 6 0 0.084696 -0.586263 0.077111 6 6 0 0.431799 0.889542 0.236446 7 6 0 -0.243661 1.718844 -0.877547 8 6 0 -1.752618 1.517501 -0.670972 9 6 0 -2.105289 0.043477 -0.845404 10 6 0 -3.593527 -0.233535 -0.934534 11 6 0 -1.781678 -0.212106 1.655283 12 7 0 -3.781640 -1.667086 -0.856950 13 7 0 -1.726893 -2.183624 0.198106 14 7 0 -3.282458 -3.825880 -0.227904 15 8 0 -0.015100 1.392616 1.493500 16 8 0 -2.083493 1.973461 0.641975 17 8 0 -1.758181 1.822679 2.854398 18 8 0 0.821806 -1.356759 1.001843 19 8 0 0.102086 1.238581 -2.155539 20 8 0 -4.053090 0.250259 -2.176230 21 8 0 -3.143730 -0.406563 1.938699 22 8 0 1.475541 3.379404 -1.247758 23 1 0 0.008003 3.584803 0.213372 24 1 0 -0.494624 3.758960 -1.476374 25 1 0 0.337075 -0.888658 -0.941627 26 1 0 1.513000 1.023838 0.225303 27 1 0 -2.321240 2.137711 -1.361678 28 1 0 -1.685774 -0.283046 -1.798614 29 1 0 -4.132691 0.261146 -0.126250 30 1 0 -1.156516 -0.707306 2.401386 31 1 0 -4.733319 -1.989695 -0.881239 32 1 0 -2.547687 -4.457773 0.041737 33 1 0 -3.824369 -4.153805 -1.010054 34 1 0 0.398381 -2.222493 1.012808 35 1 0 0.939337 1.655865 -2.383261 36 1 0 -4.966720 0.519732 -2.090344 37 1 0 -3.340690 0.051463 2.757305 38 1 0 2.082437 3.236757 -0.521387 39 1 0 -1.657059 2.776299 2.794191 40 1 0 2.860499 -1.202650 0.521584 41 6 0 3.800540 -0.882166 0.081919 42 17 0 3.501395 -0.535491 -1.628475 43 17 0 4.330660 0.579204 0.929623 44 17 0 4.982493 -2.180613 0.264982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509188 0.1155081 0.1018416 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3379.7217912886 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3379.6767026870 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69016 LenP2D= 141474. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.74D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000082 0.000035 0.000096 Ang= 0.02 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= 26373675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2962 2881. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2965 2898. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95279888 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69016 LenP2D= 141474. 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 0.000003411 -0.000003976 -0.000005185 2 6 0.000008805 0.000002579 -0.000012983 3 6 -0.000003655 -0.000008539 0.000006015 4 6 0.000008213 -0.000007918 0.000010718 5 6 -0.000000801 0.000026122 -0.000003981 6 6 -0.000005245 0.000003272 -0.000011704 7 6 -0.000001802 -0.000016618 -0.000007159 8 6 0.000001739 0.000000646 -0.000000421 9 6 -0.000010668 0.000008732 -0.000003508 10 6 0.000008868 -0.000003557 0.000002246 11 6 -0.000003490 -0.000004093 0.000001008 12 7 -0.000009062 0.000003102 -0.000006155 13 7 -0.000003067 0.000007536 -0.000000761 14 7 -0.000001936 0.000007721 0.000005461 15 8 -0.000002691 -0.000002658 0.000013906 16 8 -0.000001882 -0.000005213 0.000003556 17 8 0.000000244 -0.000000481 0.000002594 18 8 0.000014057 -0.000024046 0.000013995 19 8 0.000002438 0.000003353 0.000011397 20 8 -0.000005254 0.000004718 -0.000000952 21 8 0.000003260 -0.000000561 0.000000341 22 8 -0.000002011 0.000002829 -0.000011160 23 1 -0.000002512 0.000000236 -0.000001621 24 1 -0.000001081 0.000000029 0.000002676 25 1 -0.000001014 -0.000003429 -0.000000140 26 1 0.000006427 0.000005677 -0.000005224 27 1 -0.000002408 -0.000000290 -0.000000051 28 1 -0.000000241 -0.000000006 0.000001058 29 1 -0.000003250 0.000000402 -0.000000622 30 1 0.000001020 0.000001187 -0.000000574 31 1 -0.000001013 0.000001037 0.000001637 32 1 0.000000023 0.000001490 -0.000003603 33 1 0.000000110 0.000002205 -0.000003579 34 1 0.000000769 0.000003250 -0.000010970 35 1 0.000001942 0.000000701 -0.000003732 36 1 -0.000001340 0.000000009 -0.000002784 37 1 -0.000000770 0.000000511 0.000000386 38 1 0.000003200 -0.000005840 0.000006214 39 1 0.000000354 -0.000002174 0.000000400 40 1 0.000004847 -0.000014935 -0.000002661 41 6 -0.000018012 0.000013963 0.000003748 42 17 -0.000003865 0.000005474 0.000006390 43 17 0.000006508 -0.000000260 -0.000002136 44 17 0.000010836 -0.000002183 0.000007919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026122 RMS 0.000006524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023557 RMS 0.000003434 Search for a local minimum. Step number 29 out of a maximum of 264 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.09D-07 DEPred=-6.27D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 3.64D-03 DXMaxT set to 1.93D-01 ITU= 0 0 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00178 0.00363 0.00555 0.00592 0.00811 Eigenvalues --- 0.00994 0.01202 0.01397 0.01504 0.01541 Eigenvalues --- 0.01594 0.01619 0.01648 0.01695 0.01875 Eigenvalues --- 0.01925 0.02055 0.02157 0.02234 0.02484 Eigenvalues --- 0.02627 0.03008 0.03162 0.03722 0.04153 Eigenvalues --- 0.04285 0.04347 0.04566 0.04833 0.04912 Eigenvalues --- 0.04939 0.05099 0.05287 0.05361 0.05556 Eigenvalues --- 0.05656 0.05803 0.05890 0.06000 0.06169 Eigenvalues --- 0.06249 0.06281 0.06574 0.06885 0.07069 Eigenvalues --- 0.07575 0.07719 0.07965 0.08144 0.08858 Eigenvalues --- 0.09060 0.10073 0.10188 0.10467 0.11200 Eigenvalues --- 0.11421 0.11641 0.11878 0.12381 0.12844 Eigenvalues --- 0.13628 0.13950 0.14463 0.15265 0.15390 Eigenvalues --- 0.15976 0.15990 0.16008 0.16010 0.16033 Eigenvalues --- 0.16057 0.16367 0.17406 0.18376 0.18794 Eigenvalues --- 0.21849 0.22495 0.23198 0.24416 0.24988 Eigenvalues --- 0.25232 0.25708 0.26245 0.26676 0.27199 Eigenvalues --- 0.27681 0.27728 0.29449 0.29746 0.29918 Eigenvalues --- 0.30311 0.31448 0.33761 0.34478 0.34620 Eigenvalues --- 0.34651 0.34764 0.34920 0.34968 0.35087 Eigenvalues --- 0.35451 0.36123 0.36524 0.39024 0.39104 Eigenvalues --- 0.40280 0.40835 0.42780 0.44249 0.44686 Eigenvalues --- 0.44762 0.45607 0.46540 0.46636 0.46807 Eigenvalues --- 0.48183 0.49001 0.49256 0.51608 0.54930 Eigenvalues --- 0.55308 0.55810 0.56069 0.56225 0.56579 Eigenvalues --- 0.68735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.89508966D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46660 -0.48916 0.03575 -0.01319 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021957 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58725 0.00000 0.00000 -0.00000 -0.00000 2.58725 R2 2.42619 -0.00000 0.00000 -0.00000 0.00000 2.42619 R3 2.60236 -0.00000 -0.00003 -0.00000 -0.00003 2.60234 R4 2.89099 -0.00000 -0.00000 -0.00001 -0.00001 2.89098 R5 2.65759 0.00001 -0.00002 0.00002 0.00000 2.65759 R6 2.65752 -0.00000 0.00002 -0.00001 0.00001 2.65753 R7 2.58135 -0.00000 -0.00000 0.00000 -0.00000 2.58135 R8 2.89223 0.00000 -0.00003 0.00003 0.00000 2.89223 R9 2.68011 -0.00001 0.00000 -0.00002 -0.00001 2.68009 R10 2.05662 -0.00000 0.00001 -0.00000 0.00000 2.05662 R11 2.06047 0.00000 -0.00000 0.00000 -0.00000 2.06047 R12 2.91121 -0.00000 0.00001 -0.00001 -0.00001 2.91120 R13 2.90199 0.00001 0.00001 0.00001 0.00002 2.90201 R14 2.90841 0.00000 0.00000 0.00001 0.00002 2.90843 R15 2.72219 -0.00001 -0.00001 -0.00001 -0.00002 2.72218 R16 2.88074 0.00000 0.00001 0.00001 0.00002 2.88076 R17 2.66721 0.00002 -0.00000 0.00003 0.00003 2.66724 R18 2.06401 -0.00000 -0.00000 -0.00000 -0.00001 2.06401 R19 2.91837 -0.00001 -0.00002 -0.00000 -0.00002 2.91835 R20 2.69443 -0.00000 0.00000 -0.00001 -0.00001 2.69442 R21 2.05898 -0.00001 -0.00000 -0.00001 -0.00001 2.05897 R22 2.90315 -0.00000 0.00001 -0.00002 -0.00001 2.90314 R23 2.66140 0.00001 0.00000 0.00002 0.00002 2.66142 R24 2.88302 -0.00000 0.00002 -0.00002 -0.00000 2.88302 R25 2.69987 0.00000 -0.00002 0.00001 -0.00001 2.69986 R26 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R27 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R28 2.06250 0.00000 -0.00000 0.00001 0.00000 2.06251 R29 2.73617 -0.00001 0.00001 -0.00001 -0.00001 2.73617 R30 2.66382 0.00000 -0.00001 0.00001 0.00000 2.66382 R31 2.06035 -0.00000 -0.00000 -0.00000 -0.00000 2.06034 R32 2.65459 0.00000 -0.00000 -0.00000 -0.00000 2.65459 R33 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 R34 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 R35 1.90092 -0.00000 -0.00001 -0.00000 -0.00001 1.90091 R36 1.90193 -0.00000 -0.00001 -0.00000 -0.00001 1.90193 R37 1.81575 0.00000 -0.00000 0.00000 0.00000 1.81575 R38 1.82131 -0.00000 -0.00001 0.00001 0.00000 1.82132 R39 3.96872 0.00001 0.00038 0.00009 0.00047 3.96919 R40 1.81942 -0.00000 -0.00000 -0.00001 -0.00001 1.81941 R41 1.80734 0.00000 0.00000 0.00000 0.00000 1.80735 R42 1.81128 -0.00000 0.00000 -0.00000 -0.00000 1.81128 R43 1.80890 0.00000 0.00001 0.00000 0.00001 1.80891 R44 2.05250 0.00002 -0.00000 0.00000 -0.00000 2.05250 R45 3.34600 0.00001 0.00001 0.00001 0.00002 3.34602 R46 3.34606 -0.00000 -0.00003 -0.00001 -0.00004 3.34602 R47 3.33604 0.00001 -0.00000 0.00001 0.00001 3.33605 A1 2.20359 0.00000 -0.00000 -0.00001 -0.00001 2.20358 A2 1.98985 0.00000 0.00001 0.00001 0.00002 1.98987 A3 2.08964 -0.00000 -0.00001 0.00000 -0.00001 2.08964 A4 1.90315 -0.00000 -0.00000 -0.00001 -0.00001 1.90313 A5 1.94592 0.00000 -0.00001 0.00001 -0.00000 1.94591 A6 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90538 A7 1.92860 -0.00000 0.00001 -0.00001 -0.00000 1.92860 A8 1.89712 0.00000 0.00000 0.00001 0.00001 1.89713 A9 1.88291 0.00000 -0.00000 0.00001 0.00000 1.88291 A10 1.92268 0.00000 0.00001 0.00003 0.00004 1.92272 A11 1.94199 0.00000 0.00002 0.00002 0.00004 1.94204 A12 1.89157 -0.00000 -0.00004 -0.00000 -0.00004 1.89153 A13 1.94726 -0.00000 0.00002 0.00000 0.00002 1.94728 A14 1.85850 -0.00000 -0.00002 -0.00004 -0.00007 1.85843 A15 1.89895 0.00000 0.00001 -0.00001 -0.00000 1.89895 A16 1.85179 -0.00000 -0.00002 0.00001 -0.00002 1.85177 A17 1.86432 0.00000 0.00001 -0.00000 0.00001 1.86432 A18 1.89163 0.00000 0.00001 -0.00000 0.00000 1.89163 A19 1.93788 -0.00000 0.00000 -0.00000 0.00000 1.93788 A20 1.97959 0.00000 0.00001 0.00001 0.00002 1.97961 A21 1.93258 0.00000 -0.00000 -0.00001 -0.00001 1.93257 A22 1.90722 -0.00000 -0.00001 -0.00001 -0.00002 1.90720 A23 1.94659 -0.00000 0.00003 -0.00003 -0.00000 1.94659 A24 1.88394 0.00000 -0.00000 0.00002 0.00002 1.88396 A25 1.91888 0.00000 -0.00004 0.00006 0.00002 1.91890 A26 1.88905 0.00000 0.00003 -0.00002 0.00001 1.88905 A27 1.91695 -0.00000 -0.00001 -0.00002 -0.00002 1.91693 A28 1.92291 0.00000 0.00004 -0.00003 0.00001 1.92292 A29 1.94159 -0.00000 0.00000 0.00000 0.00000 1.94160 A30 1.92219 -0.00000 -0.00001 -0.00001 -0.00003 1.92216 A31 1.88536 0.00000 -0.00002 0.00003 0.00001 1.88537 A32 1.93955 -0.00000 0.00001 -0.00001 -0.00001 1.93955 A33 1.85100 -0.00000 -0.00002 0.00003 0.00001 1.85101 A34 1.94833 -0.00000 -0.00003 0.00006 0.00003 1.94836 A35 1.94781 -0.00000 0.00003 -0.00001 0.00002 1.94783 A36 1.89280 0.00000 -0.00002 0.00003 0.00001 1.89281 A37 1.83613 0.00000 -0.00002 0.00001 -0.00000 1.83612 A38 1.94344 -0.00000 0.00003 -0.00004 -0.00001 1.94343 A39 1.89490 -0.00000 0.00000 -0.00005 -0.00005 1.89485 A40 1.91591 -0.00000 0.00001 -0.00003 -0.00002 1.91589 A41 1.88516 -0.00000 0.00000 0.00001 0.00001 1.88518 A42 1.93164 0.00000 -0.00001 -0.00000 -0.00001 1.93163 A43 1.93894 0.00000 -0.00001 0.00002 0.00001 1.93895 A44 1.93603 -0.00000 -0.00000 0.00000 0.00000 1.93603 A45 1.85489 0.00000 0.00000 0.00001 0.00001 1.85490 A46 1.90817 0.00000 0.00001 -0.00000 0.00000 1.90817 A47 1.95533 -0.00000 0.00001 -0.00001 -0.00001 1.95533 A48 1.87996 -0.00000 -0.00001 -0.00000 -0.00001 1.87995 A49 1.99334 -0.00000 -0.00000 -0.00000 -0.00001 1.99333 A50 1.87554 0.00000 0.00001 0.00001 0.00002 1.87556 A51 1.84548 0.00000 -0.00002 0.00002 0.00000 1.84549 A52 1.88096 -0.00000 -0.00000 0.00000 0.00000 1.88096 A53 1.88498 -0.00000 0.00000 -0.00001 -0.00001 1.88497 A54 1.93785 -0.00000 0.00001 -0.00002 -0.00001 1.93784 A55 1.92265 0.00000 -0.00001 0.00001 0.00001 1.92266 A56 1.92329 0.00000 0.00001 -0.00000 0.00001 1.92330 A57 1.91356 -0.00000 -0.00001 0.00001 -0.00001 1.91355 A58 1.87444 -0.00000 0.00000 0.00000 0.00001 1.87444 A59 1.95176 -0.00000 0.00000 0.00000 0.00001 1.95176 A60 1.87487 0.00000 -0.00001 -0.00000 -0.00002 1.87486 A61 1.92991 0.00000 0.00001 -0.00001 0.00000 1.92991 A62 1.89746 0.00000 -0.00000 0.00001 0.00001 1.89747 A63 1.93310 -0.00000 -0.00001 -0.00000 -0.00001 1.93309 A64 2.15036 0.00000 0.00000 0.00001 0.00001 2.15037 A65 2.02824 -0.00000 0.00001 -0.00002 -0.00000 2.02824 A66 2.02581 0.00000 -0.00001 0.00001 0.00000 2.02582 A67 2.03812 -0.00000 0.00001 -0.00001 -0.00000 2.03812 A68 1.97287 -0.00000 0.00005 0.00000 0.00005 1.97292 A69 2.02713 0.00000 0.00006 0.00000 0.00006 2.02719 A70 1.97897 0.00000 0.00005 0.00001 0.00006 1.97904 A71 1.96169 -0.00000 0.00000 -0.00000 0.00000 1.96169 A72 1.97278 0.00000 -0.00001 0.00001 0.00001 1.97278 A73 1.89512 0.00000 -0.00000 0.00000 0.00000 1.89513 A74 1.84250 -0.00001 0.00006 -0.00006 -0.00000 1.84250 A75 1.89344 0.00000 -0.00024 -0.00001 -0.00025 1.89319 A76 2.08862 0.00000 0.00018 0.00008 0.00026 2.08888 A77 1.85492 -0.00000 0.00003 -0.00002 0.00001 1.85493 A78 1.90608 -0.00000 0.00001 -0.00002 -0.00001 1.90607 A79 1.88116 -0.00000 0.00000 -0.00001 -0.00001 1.88115 A80 1.91076 0.00000 0.00000 -0.00001 -0.00001 1.91075 A81 1.87819 0.00002 0.00001 0.00006 0.00006 1.87825 A82 1.88478 -0.00001 0.00001 -0.00003 -0.00002 1.88476 A83 1.89702 -0.00002 0.00001 -0.00006 -0.00004 1.89697 A84 1.92992 -0.00000 0.00000 0.00001 0.00001 1.92993 A85 1.93616 -0.00000 -0.00001 -0.00001 -0.00001 1.93615 A86 1.93579 0.00001 -0.00002 0.00002 0.00000 1.93579 A87 2.85235 0.00001 -0.00010 0.00006 -0.00004 2.85231 A88 3.23570 -0.00000 -0.00023 -0.00002 -0.00024 3.23546 D1 -0.06049 -0.00000 -0.00003 -0.00003 -0.00006 -0.06055 D2 -2.76894 -0.00000 -0.00006 -0.00004 -0.00010 -2.76905 D3 3.06610 0.00000 -0.00004 0.00005 0.00001 3.06611 D4 0.35764 0.00000 -0.00007 0.00004 -0.00003 0.35762 D5 0.12072 0.00000 0.00001 0.00004 0.00005 0.12077 D6 -3.00509 -0.00000 0.00002 -0.00005 -0.00003 -3.00512 D7 2.96212 0.00000 -0.00008 0.00003 -0.00005 2.96207 D8 0.63087 -0.00000 -0.00028 0.00001 -0.00027 0.63061 D9 -0.19340 0.00000 -0.00009 0.00011 0.00002 -0.19339 D10 -2.52465 -0.00000 -0.00029 0.00009 -0.00020 -2.52485 D11 -1.11852 0.00000 0.00000 0.00000 0.00001 -1.11852 D12 3.04440 0.00000 -0.00002 0.00002 -0.00000 3.04440 D13 0.91989 0.00000 -0.00000 0.00002 0.00002 0.91990 D14 1.01570 -0.00000 0.00001 -0.00001 -0.00001 1.01570 D15 -1.10456 -0.00000 -0.00001 -0.00000 -0.00001 -1.10457 D16 3.05412 -0.00000 0.00000 0.00000 0.00000 3.05412 D17 3.09433 0.00000 -0.00000 0.00000 -0.00000 3.09433 D18 0.97407 0.00000 -0.00002 0.00001 -0.00001 0.97406 D19 -1.15044 0.00000 -0.00001 0.00002 0.00001 -1.15043 D20 1.10888 0.00000 0.00001 0.00000 0.00001 1.10889 D21 -1.03574 0.00000 0.00001 0.00001 0.00002 -1.03572 D22 -3.09881 0.00000 0.00001 0.00000 0.00001 -3.09880 D23 -1.09014 0.00000 -0.00004 0.00003 -0.00000 -1.09014 D24 1.02937 -0.00000 -0.00004 0.00001 -0.00002 1.02934 D25 3.10110 -0.00000 -0.00003 0.00002 -0.00001 3.10109 D26 -2.97811 -0.00000 0.00001 -0.00000 0.00001 -2.97810 D27 1.23099 -0.00000 0.00001 0.00001 0.00002 1.23101 D28 -0.86075 0.00000 -0.00000 0.00001 0.00001 -0.86073 D29 1.29454 0.00000 -0.00016 0.00005 -0.00012 1.29442 D30 -2.93938 0.00000 -0.00018 0.00009 -0.00009 -2.93947 D31 -0.85286 0.00000 -0.00017 0.00004 -0.00014 -0.85299 D32 -0.87448 -0.00000 -0.00021 0.00001 -0.00020 -0.87467 D33 1.17479 0.00000 -0.00023 0.00005 -0.00017 1.17462 D34 -3.02187 -0.00000 -0.00022 0.00000 -0.00022 -3.02209 D35 -2.96169 -0.00000 -0.00021 0.00001 -0.00020 -2.96189 D36 -0.91242 0.00000 -0.00022 0.00005 -0.00017 -0.91259 D37 1.17410 -0.00000 -0.00022 -0.00000 -0.00022 1.17389 D38 -1.50637 0.00000 0.00056 0.00004 0.00060 -1.50577 D39 0.65960 0.00001 0.00061 0.00009 0.00070 0.66030 D40 2.72923 0.00000 0.00061 0.00005 0.00067 2.72989 D41 1.07405 -0.00000 0.00000 -0.00000 0.00000 1.07405 D42 -3.08392 0.00000 -0.00004 0.00005 0.00001 -3.08391 D43 -0.97663 -0.00000 -0.00002 0.00002 -0.00000 -0.97663 D44 -0.99452 -0.00000 0.00001 -0.00000 0.00000 -0.99452 D45 1.13069 0.00000 -0.00003 0.00004 0.00001 1.13070 D46 -3.04520 -0.00000 -0.00002 0.00002 -0.00000 -3.04520 D47 -3.07750 -0.00000 0.00000 0.00001 0.00001 -3.07749 D48 -0.95229 0.00000 -0.00003 0.00006 0.00002 -0.95227 D49 1.15501 -0.00000 -0.00002 0.00003 0.00001 1.15501 D50 -1.08429 -0.00000 -0.00002 -0.00001 -0.00003 -1.08432 D51 2.97106 -0.00000 -0.00003 0.00001 -0.00002 2.97104 D52 0.94863 -0.00000 -0.00001 -0.00000 -0.00001 0.94862 D53 0.93501 -0.00000 -0.00003 -0.00001 -0.00003 0.93497 D54 -1.29283 0.00000 -0.00003 0.00001 -0.00002 -1.29285 D55 2.96792 0.00000 -0.00001 -0.00000 -0.00001 2.96791 D56 3.12432 -0.00000 -0.00002 -0.00001 -0.00003 3.12429 D57 0.89649 0.00000 -0.00003 0.00001 -0.00002 0.89647 D58 -1.12594 0.00000 -0.00001 -0.00001 -0.00001 -1.12596 D59 1.05981 0.00000 -0.00000 0.00001 0.00001 1.05982 D60 -3.08948 0.00000 0.00001 0.00000 0.00002 -3.08946 D61 -0.96374 -0.00000 0.00001 0.00000 0.00002 -0.96372 D62 -0.95171 0.00000 0.00002 0.00000 0.00002 -0.95169 D63 1.18218 0.00000 0.00003 -0.00000 0.00003 1.18221 D64 -2.97526 0.00000 0.00003 -0.00000 0.00003 -2.97523 D65 3.11609 0.00000 0.00001 -0.00000 0.00000 3.11609 D66 -1.03321 0.00000 0.00002 -0.00001 0.00001 -1.03319 D67 1.09254 0.00000 0.00002 -0.00001 0.00001 1.09255 D68 -2.58872 0.00000 0.00003 -0.00004 -0.00000 -2.58872 D69 -0.53720 -0.00000 0.00002 -0.00003 -0.00001 -0.53722 D70 1.65495 -0.00000 0.00003 -0.00003 -0.00000 1.65494 D71 -1.11468 -0.00000 -0.00001 -0.00001 -0.00001 -1.11470 D72 0.97569 0.00000 -0.00000 0.00001 0.00001 0.97570 D73 3.02286 0.00000 -0.00004 0.00004 0.00000 3.02286 D74 3.02666 0.00000 -0.00001 0.00000 -0.00001 3.02665 D75 -1.16616 0.00000 -0.00001 0.00002 0.00002 -1.16614 D76 0.88101 0.00000 -0.00004 0.00005 0.00001 0.88102 D77 0.93278 -0.00000 0.00000 -0.00000 0.00000 0.93278 D78 3.02315 0.00000 0.00001 0.00002 0.00003 3.02318 D79 -1.21287 0.00000 -0.00003 0.00005 0.00002 -1.21285 D80 0.77099 -0.00001 -0.00017 -0.00024 -0.00042 0.77058 D81 3.02971 -0.00000 -0.00006 -0.00019 -0.00025 3.02946 D82 2.88944 -0.00001 -0.00020 -0.00023 -0.00043 2.88901 D83 -1.13502 -0.00000 -0.00009 -0.00018 -0.00027 -1.13529 D84 -1.31689 -0.00000 -0.00019 -0.00023 -0.00042 -1.31732 D85 0.94183 -0.00000 -0.00008 -0.00018 -0.00026 0.94157 D86 -3.08767 0.00000 -0.00001 0.00007 0.00006 -3.08761 D87 1.08003 0.00000 -0.00003 0.00005 0.00002 1.08005 D88 -0.96938 0.00000 -0.00003 0.00012 0.00009 -0.96929 D89 1.07140 -0.00000 -0.00003 0.00007 0.00004 1.07145 D90 -1.04409 -0.00000 -0.00004 0.00005 0.00001 -1.04408 D91 -3.09349 0.00000 -0.00005 0.00012 0.00007 -3.09343 D92 -0.95222 -0.00000 0.00000 0.00002 0.00003 -0.95220 D93 -3.06772 -0.00000 -0.00001 0.00000 -0.00001 -3.06772 D94 1.16606 0.00000 -0.00002 0.00007 0.00006 1.16612 D95 -1.04161 -0.00000 -0.00001 -0.00001 -0.00003 -1.04164 D96 1.07092 0.00000 0.00003 -0.00003 -0.00000 1.07092 D97 -3.13159 -0.00000 0.00002 -0.00002 0.00000 -3.13159 D98 3.08230 -0.00000 0.00006 -0.00013 -0.00006 3.08224 D99 -1.08437 -0.00000 0.00006 -0.00012 -0.00006 -1.08443 D100 0.93948 -0.00000 0.00007 -0.00010 -0.00004 0.93944 D101 -1.08505 -0.00000 0.00004 -0.00006 -0.00002 -1.08507 D102 1.03146 -0.00000 0.00004 -0.00005 -0.00001 1.03145 D103 3.05531 0.00000 0.00004 -0.00003 0.00001 3.05532 D104 0.99702 -0.00000 0.00007 -0.00012 -0.00005 0.99697 D105 3.11353 -0.00000 0.00007 -0.00011 -0.00004 3.11348 D106 -1.14581 -0.00000 0.00007 -0.00010 -0.00003 -1.14583 D107 0.66809 -0.00000 0.00021 -0.00012 0.00009 0.66818 D108 -1.48226 -0.00000 0.00024 -0.00019 0.00005 -1.48221 D109 2.78748 -0.00000 0.00024 -0.00015 0.00009 2.78757 D110 1.13468 -0.00000 0.00001 0.00002 0.00003 1.13470 D111 -2.94219 -0.00000 0.00002 -0.00001 0.00001 -2.94217 D112 -0.90104 0.00000 0.00001 0.00002 0.00003 -0.90102 D113 -0.94919 0.00000 0.00001 0.00001 0.00002 -0.94917 D114 1.25713 -0.00000 0.00002 -0.00001 0.00001 1.25714 D115 -2.98491 0.00000 0.00000 0.00002 0.00002 -2.98489 D116 -3.00828 -0.00000 0.00001 -0.00001 -0.00000 -3.00829 D117 -0.80196 -0.00000 0.00002 -0.00003 -0.00001 -0.80198 D118 1.23918 -0.00000 0.00000 -0.00001 -0.00000 1.23918 D119 -1.05553 0.00000 0.00001 -0.00000 0.00001 -1.05552 D120 1.04662 -0.00000 0.00002 -0.00002 -0.00000 1.04662 D121 -3.12892 -0.00000 0.00002 -0.00001 0.00001 -3.12891 D122 -0.78547 0.00000 0.00001 0.00001 0.00002 -0.78546 D123 -2.86228 -0.00000 0.00002 -0.00001 0.00001 -2.86226 D124 1.32242 0.00000 0.00003 -0.00000 0.00003 1.32245 D125 -2.96702 0.00000 0.00000 0.00003 0.00003 -2.96699 D126 1.23936 -0.00000 0.00001 0.00001 0.00002 1.23939 D127 -0.85913 0.00000 0.00002 0.00001 0.00004 -0.85909 D128 1.25777 0.00000 -0.00000 0.00001 0.00000 1.25777 D129 -0.81904 -0.00000 0.00001 -0.00001 -0.00000 -0.81904 D130 -2.91753 -0.00000 0.00002 -0.00001 0.00001 -2.91751 D131 0.40672 -0.00000 0.00002 0.00001 0.00003 0.40674 D132 3.11572 -0.00000 0.00005 0.00002 0.00007 3.11579 D133 2.45931 -0.00000 0.00001 0.00001 0.00002 2.45933 D134 -1.11487 -0.00000 0.00004 0.00002 0.00007 -1.11481 D135 -1.71028 0.00000 -0.00000 0.00003 0.00003 -1.71025 D136 0.99872 0.00000 0.00003 0.00004 0.00007 0.99879 D137 -2.62093 -0.00000 -0.00003 0.00001 -0.00002 -2.62096 D138 1.61214 0.00000 -0.00002 -0.00000 -0.00003 1.61212 D139 -0.50726 -0.00000 -0.00003 -0.00001 -0.00004 -0.50730 D140 -0.93288 0.00000 0.00004 0.00003 0.00006 -0.93282 D141 -3.02081 0.00000 0.00002 0.00003 0.00005 -3.02076 D142 1.15775 0.00000 0.00002 0.00002 0.00004 1.15780 D143 -0.46605 -0.00000 0.00037 0.00000 0.00038 -0.46568 D144 1.52893 0.00000 0.00037 0.00004 0.00041 1.52933 D145 -2.56237 -0.00000 0.00031 -0.00001 0.00030 -2.56207 D146 1.60565 -0.00000 0.00042 -0.00004 0.00038 1.60603 D147 -2.68256 0.00000 0.00041 0.00000 0.00041 -2.68215 D148 -0.49067 -0.00000 0.00035 -0.00004 0.00030 -0.49036 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001736 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.446945D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3691 -DE/DX = 0.0 ! ! R2 R(1,13) 1.2839 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3771 -DE/DX = 0.0 ! ! R4 R(2,11) 1.5298 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4063 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4063 -DE/DX = 0.0 ! ! R7 R(2,17) 1.366 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,22) 1.4183 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0883 -DE/DX = 0.0 ! ! R11 R(3,24) 1.0904 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5405 -DE/DX = 0.0 ! ! R13 R(4,9) 1.5357 -DE/DX = 0.0 ! ! R14 R(4,11) 1.5391 -DE/DX = 0.0 ! ! R15 R(4,13) 1.4405 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5244 -DE/DX = 0.0 ! ! R17 R(5,18) 1.4114 -DE/DX = 0.0 ! ! R18 R(5,25) 1.0922 -DE/DX = 0.0 ! ! R19 R(6,7) 1.5443 -DE/DX = 0.0 ! ! R20 R(6,15) 1.4258 -DE/DX = 0.0 ! ! R21 R(6,26) 1.0896 -DE/DX = 0.0 ! ! R22 R(7,8) 1.5363 -DE/DX = 0.0 ! ! R23 R(7,19) 1.4084 -DE/DX = 0.0 ! ! R24 R(8,9) 1.5256 -DE/DX = 0.0 ! ! R25 R(8,16) 1.4287 -DE/DX = 0.0 ! ! R26 R(8,27) 1.0886 -DE/DX = 0.0 ! ! R27 R(9,10) 1.5164 -DE/DX = 0.0 ! ! R28 R(9,28) 1.0914 -DE/DX = 0.0 ! ! R29 R(10,12) 1.4479 -DE/DX = 0.0 ! ! R30 R(10,20) 1.4096 -DE/DX = 0.0 ! ! R31 R(10,29) 1.0903 -DE/DX = 0.0 ! ! R32 R(11,21) 1.4048 -DE/DX = 0.0 ! ! R33 R(11,30) 1.0921 -DE/DX = 0.0 ! ! R34 R(12,31) 1.0052 -DE/DX = 0.0 ! ! R35 R(14,32) 1.0059 -DE/DX = 0.0 ! ! R36 R(14,33) 1.0065 -DE/DX = 0.0 ! ! R37 R(17,39) 0.9609 -DE/DX = 0.0 ! ! R38 R(18,34) 0.9638 -DE/DX = 0.0 ! ! R39 R(18,40) 2.1002 -DE/DX = 0.0 ! ! R40 R(19,35) 0.9628 -DE/DX = 0.0 ! ! R41 R(20,36) 0.9564 -DE/DX = 0.0 ! ! R42 R(21,37) 0.9585 -DE/DX = 0.0 ! ! R43 R(22,38) 0.9572 -DE/DX = 0.0 ! ! R44 R(40,41) 1.0861 -DE/DX = 0.0 ! ! R45 R(41,42) 1.7706 -DE/DX = 0.0 ! ! R46 R(41,43) 1.7707 -DE/DX = 0.0 ! ! R47 R(41,44) 1.7654 -DE/DX = 0.0 ! ! A1 A(12,1,13) 126.2565 -DE/DX = 0.0 ! ! A2 A(12,1,14) 114.0102 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.7278 -DE/DX = 0.0 ! ! A4 A(11,2,15) 109.0423 -DE/DX = 0.0 ! ! A5 A(11,2,16) 111.4928 -DE/DX = 0.0 ! ! A6 A(11,2,17) 109.1698 -DE/DX = 0.0 ! ! A7 A(15,2,16) 110.5007 -DE/DX = 0.0 ! ! A8 A(15,2,17) 108.6967 -DE/DX = 0.0 ! ! A9 A(16,2,17) 107.8828 -DE/DX = 0.0 ! ! A10 A(7,3,22) 110.1615 -DE/DX = 0.0 ! ! A11 A(7,3,23) 111.268 -DE/DX = 0.0 ! ! A12 A(7,3,24) 108.379 -DE/DX = 0.0 ! ! A13 A(22,3,23) 111.5698 -DE/DX = 0.0 ! ! A14 A(22,3,24) 106.4841 -DE/DX = 0.0 ! ! A15 A(23,3,24) 108.8019 -DE/DX = 0.0 ! ! A16 A(5,4,9) 106.0996 -DE/DX = 0.0 ! ! A17 A(5,4,11) 106.8175 -DE/DX = 0.0 ! ! A18 A(5,4,13) 108.3823 -DE/DX = 0.0 ! ! A19 A(9,4,11) 111.0324 -DE/DX = 0.0 ! ! A20 A(9,4,13) 113.4224 -DE/DX = 0.0 ! ! A21 A(11,4,13) 110.7287 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.2758 -DE/DX = 0.0 ! ! A23 A(4,5,18) 111.5316 -DE/DX = 0.0 ! ! A24 A(4,5,25) 107.942 -DE/DX = 0.0 ! ! A25 A(6,5,18) 109.9436 -DE/DX = 0.0 ! ! A26 A(6,5,25) 108.2344 -DE/DX = 0.0 ! ! A27 A(18,5,25) 109.8331 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.1748 -DE/DX = 0.0 ! ! A29 A(5,6,15) 111.2451 -DE/DX = 0.0 ! ! A30 A(5,6,26) 110.1332 -DE/DX = 0.0 ! ! A31 A(7,6,15) 108.0231 -DE/DX = 0.0 ! ! A32 A(7,6,26) 111.1282 -DE/DX = 0.0 ! ! A33 A(15,6,26) 106.0546 -DE/DX = 0.0 ! ! A34 A(3,7,6) 111.6311 -DE/DX = 0.0 ! ! A35 A(3,7,8) 111.6015 -DE/DX = 0.0 ! ! A36 A(3,7,19) 108.4496 -DE/DX = 0.0 ! ! A37 A(6,7,8) 105.2023 -DE/DX = 0.0 ! ! A38 A(6,7,19) 111.3507 -DE/DX = 0.0 ! ! A39 A(8,7,19) 108.5696 -DE/DX = 0.0 ! ! A40 A(7,8,9) 109.7736 -DE/DX = 0.0 ! ! A41 A(7,8,16) 108.0118 -DE/DX = 0.0 ! ! A42 A(7,8,27) 110.6749 -DE/DX = 0.0 ! ! A43 A(9,8,16) 111.0929 -DE/DX = 0.0 ! ! A44 A(9,8,27) 110.9263 -DE/DX = 0.0 ! ! A45 A(16,8,27) 106.2772 -DE/DX = 0.0 ! ! A46 A(4,9,8) 109.3301 -DE/DX = 0.0 ! ! A47 A(4,9,10) 112.0324 -DE/DX = 0.0 ! ! A48 A(4,9,28) 107.7139 -DE/DX = 0.0 ! ! A49 A(8,9,10) 114.2101 -DE/DX = 0.0 ! ! A50 A(8,9,28) 107.4607 -DE/DX = 0.0 ! ! A51 A(10,9,28) 105.7383 -DE/DX = 0.0 ! ! A52 A(9,10,12) 107.7712 -DE/DX = 0.0 ! ! A53 A(9,10,20) 108.0011 -DE/DX = 0.0 ! ! A54 A(9,10,29) 111.0307 -DE/DX = 0.0 ! ! A55 A(12,10,20) 110.16 -DE/DX = 0.0 ! ! A56 A(12,10,29) 110.1966 -DE/DX = 0.0 ! ! A57 A(20,10,29) 109.6389 -DE/DX = 0.0 ! ! A58 A(2,11,4) 107.3974 -DE/DX = 0.0 ! ! A59 A(2,11,21) 111.8273 -DE/DX = 0.0 ! ! A60 A(2,11,30) 107.4224 -DE/DX = 0.0 ! ! A61 A(4,11,21) 110.5757 -DE/DX = 0.0 ! ! A62 A(4,11,30) 108.7162 -DE/DX = 0.0 ! ! A63 A(21,11,30) 110.7586 -DE/DX = 0.0 ! ! A64 A(1,12,10) 123.2066 -DE/DX = 0.0 ! ! A65 A(1,12,31) 116.2095 -DE/DX = 0.0 ! ! A66 A(10,12,31) 116.0705 -DE/DX = 0.0 ! ! A67 A(1,13,4) 116.7758 -DE/DX = 0.0 ! ! A68 A(1,14,32) 113.0372 -DE/DX = 0.0 ! ! A69 A(1,14,33) 116.146 -DE/DX = 0.0 ! ! A70 A(32,14,33) 113.3867 -DE/DX = 0.0 ! ! A71 A(2,15,6) 112.3965 -DE/DX = 0.0 ! ! A72 A(2,16,8) 113.0317 -DE/DX = 0.0 ! ! A73 A(2,17,39) 108.5825 -DE/DX = 0.0 ! ! A74 A(5,18,34) 105.5674 -DE/DX = 0.0 ! ! A75 A(5,18,40) 108.4863 -DE/DX = 0.0 ! ! A76 A(34,18,40) 119.6689 -DE/DX = 0.0 ! ! A77 A(7,19,35) 106.2792 -DE/DX = 0.0 ! ! A78 A(10,20,36) 109.2101 -DE/DX = 0.0 ! ! A79 A(11,21,37) 107.7826 -DE/DX = 0.0 ! ! A80 A(3,22,38) 109.4784 -DE/DX = 0.0 ! ! A81 A(40,41,42) 107.6124 -DE/DX = 0.0 ! ! A82 A(40,41,43) 107.9899 -DE/DX = 0.0 ! ! A83 A(40,41,44) 108.6911 -DE/DX = 0.0 ! ! A84 A(42,41,43) 110.5763 -DE/DX = 0.0 ! ! A85 A(42,41,44) 110.9341 -DE/DX = 0.0 ! ! A86 A(43,41,44) 110.9126 -DE/DX = 0.0 ! ! A87 L(18,40,41,3,-1) 163.4274 -DE/DX = 0.0 ! ! A88 L(18,40,41,3,-2) 185.3922 -DE/DX = 0.0 ! ! D1 D(13,1,12,10) -3.4659 -DE/DX = 0.0 ! ! D2 D(13,1,12,31) -158.6488 -DE/DX = 0.0 ! ! D3 D(14,1,12,10) 175.6744 -DE/DX = 0.0 ! ! D4 D(14,1,12,31) 20.4915 -DE/DX = 0.0 ! ! D5 D(12,1,13,4) 6.9169 -DE/DX = 0.0 ! ! D6 D(14,1,13,4) -172.1788 -DE/DX = 0.0 ! ! D7 D(12,1,14,32) 169.717 -DE/DX = 0.0 ! ! D8 D(12,1,14,33) 36.1464 -DE/DX = 0.0 ! ! D9 D(13,1,14,32) -11.0813 -DE/DX = 0.0 ! ! D10 D(13,1,14,33) -144.6519 -DE/DX = 0.0 ! ! D11 D(15,2,11,4) -64.0867 -DE/DX = 0.0 ! ! D12 D(15,2,11,21) 174.4312 -DE/DX = 0.0 ! ! D13 D(15,2,11,30) 52.7057 -DE/DX = 0.0 ! ! D14 D(16,2,11,4) 58.1956 -DE/DX = 0.0 ! ! D15 D(16,2,11,21) -63.2866 -DE/DX = 0.0 ! ! D16 D(16,2,11,30) 174.988 -DE/DX = 0.0 ! ! D17 D(17,2,11,4) 177.2922 -DE/DX = 0.0 ! ! D18 D(17,2,11,21) 55.81 -DE/DX = 0.0 ! ! D19 D(17,2,11,30) -65.9154 -DE/DX = 0.0 ! ! D20 D(11,2,15,6) 63.5344 -DE/DX = 0.0 ! ! D21 D(16,2,15,6) -59.3437 -DE/DX = 0.0 ! ! D22 D(17,2,15,6) -177.549 -DE/DX = 0.0 ! ! D23 D(11,2,16,8) -62.4604 -DE/DX = 0.0 ! ! D24 D(15,2,16,8) 58.9783 -DE/DX = 0.0 ! ! D25 D(17,2,16,8) 177.68 -DE/DX = 0.0 ! ! D26 D(11,2,17,39) -170.6329 -DE/DX = 0.0 ! ! D27 D(15,2,17,39) 70.5305 -DE/DX = 0.0 ! ! D28 D(16,2,17,39) -49.3171 -DE/DX = 0.0 ! ! D29 D(22,3,7,6) 74.1715 -DE/DX = 0.0 ! ! D30 D(22,3,7,8) -168.4142 -DE/DX = 0.0 ! ! D31 D(22,3,7,19) -48.8652 -DE/DX = 0.0 ! ! D32 D(23,3,7,6) -50.1038 -DE/DX = 0.0 ! ! D33 D(23,3,7,8) 67.3105 -DE/DX = 0.0 ! ! D34 D(23,3,7,19) -173.1404 -DE/DX = 0.0 ! ! D35 D(24,3,7,6) -169.6922 -DE/DX = 0.0 ! ! D36 D(24,3,7,8) -52.2779 -DE/DX = 0.0 ! ! D37 D(24,3,7,19) 67.2712 -DE/DX = 0.0 ! ! D38 D(7,3,22,38) -86.3088 -DE/DX = 0.0 ! ! D39 D(23,3,22,38) 37.7922 -DE/DX = 0.0 ! ! D40 D(24,3,22,38) 156.3732 -DE/DX = 0.0 ! ! D41 D(9,4,5,6) 61.5387 -DE/DX = 0.0 ! ! D42 D(9,4,5,18) -176.6959 -DE/DX = 0.0 ! ! D43 D(9,4,5,25) -55.9565 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -56.9819 -DE/DX = 0.0 ! ! D45 D(11,4,5,18) 64.7836 -DE/DX = 0.0 ! ! D46 D(11,4,5,25) -174.4771 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) -176.3278 -DE/DX = 0.0 ! ! D48 D(13,4,5,18) -54.5624 -DE/DX = 0.0 ! ! D49 D(13,4,5,25) 66.177 -DE/DX = 0.0 ! ! D50 D(5,4,9,8) -62.1251 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 170.2293 -DE/DX = 0.0 ! ! D52 D(5,4,9,28) 54.3525 -DE/DX = 0.0 ! ! D53 D(11,4,9,8) 53.5719 -DE/DX = 0.0 ! ! D54 D(11,4,9,10) -74.0738 -DE/DX = 0.0 ! ! D55 D(11,4,9,28) 170.0494 -DE/DX = 0.0 ! ! D56 D(13,4,9,8) 179.0106 -DE/DX = 0.0 ! ! D57 D(13,4,9,10) 51.3649 -DE/DX = 0.0 ! ! D58 D(13,4,9,28) -64.5119 -DE/DX = 0.0 ! ! D59 D(5,4,11,2) 60.7228 -DE/DX = 0.0 ! ! D60 D(5,4,11,21) -177.0142 -DE/DX = 0.0 ! ! D61 D(5,4,11,30) -55.2179 -DE/DX = 0.0 ! ! D62 D(9,4,11,2) -54.5289 -DE/DX = 0.0 ! ! D63 D(9,4,11,21) 67.7341 -DE/DX = 0.0 ! ! D64 D(9,4,11,30) -170.4697 -DE/DX = 0.0 ! ! D65 D(13,4,11,2) 178.5387 -DE/DX = 0.0 ! ! D66 D(13,4,11,21) -59.1983 -DE/DX = 0.0 ! ! D67 D(13,4,11,30) 62.598 -DE/DX = 0.0 ! ! D68 D(5,4,13,1) -148.3229 -DE/DX = 0.0 ! ! D69 D(9,4,13,1) -30.7796 -DE/DX = 0.0 ! ! D70 D(11,4,13,1) 94.8215 -DE/DX = 0.0 ! ! D71 D(4,5,6,7) -63.8665 -DE/DX = 0.0 ! ! D72 D(4,5,6,15) 55.9028 -DE/DX = 0.0 ! ! D73 D(4,5,6,26) 173.1969 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) 173.4148 -DE/DX = 0.0 ! ! D75 D(18,5,6,15) -66.8159 -DE/DX = 0.0 ! ! D76 D(18,5,6,26) 50.4782 -DE/DX = 0.0 ! ! D77 D(25,5,6,7) 53.4444 -DE/DX = 0.0 ! ! D78 D(25,5,6,15) 173.2138 -DE/DX = 0.0 ! ! D79 D(25,5,6,26) -69.4921 -DE/DX = 0.0 ! ! D80 D(4,5,18,34) 44.1745 -DE/DX = 0.0 ! ! D81 D(4,5,18,40) 173.5897 -DE/DX = 0.0 ! ! D82 D(6,5,18,34) 165.5528 -DE/DX = 0.0 ! ! D83 D(6,5,18,40) -65.032 -DE/DX = 0.0 ! ! D84 D(25,5,18,34) -75.4524 -DE/DX = 0.0 ! ! D85 D(25,5,18,40) 53.9628 -DE/DX = 0.0 ! ! D86 D(5,6,7,3) -176.9102 -DE/DX = 0.0 ! ! D87 D(5,6,7,8) 61.8809 -DE/DX = 0.0 ! ! D88 D(5,6,7,19) -55.5413 -DE/DX = 0.0 ! ! D89 D(15,6,7,3) 61.387 -DE/DX = 0.0 ! ! D90 D(15,6,7,8) -59.8219 -DE/DX = 0.0 ! ! D91 D(15,6,7,19) -177.2441 -DE/DX = 0.0 ! ! D92 D(26,6,7,3) -54.5584 -DE/DX = 0.0 ! ! D93 D(26,6,7,8) -175.7673 -DE/DX = 0.0 ! ! D94 D(26,6,7,19) 66.8105 -DE/DX = 0.0 ! ! D95 D(5,6,15,2) -59.68 -DE/DX = 0.0 ! ! D96 D(7,6,15,2) 61.3591 -DE/DX = 0.0 ! ! D97 D(26,6,15,2) -179.427 -DE/DX = 0.0 ! ! D98 D(3,7,8,9) 176.6029 -DE/DX = 0.0 ! ! D99 D(3,7,8,16) -62.13 -DE/DX = 0.0 ! ! D100 D(3,7,8,27) 53.8282 -DE/DX = 0.0 ! ! D101 D(6,7,8,9) -62.1689 -DE/DX = 0.0 ! ! D102 D(6,7,8,16) 59.0982 -DE/DX = 0.0 ! ! D103 D(6,7,8,27) 175.0564 -DE/DX = 0.0 ! ! D104 D(19,7,8,9) 57.1248 -DE/DX = 0.0 ! ! D105 D(19,7,8,16) 178.392 -DE/DX = 0.0 ! ! D106 D(19,7,8,27) -65.6498 -DE/DX = 0.0 ! ! D107 D(3,7,19,35) 38.2787 -DE/DX = 0.0 ! ! D108 D(6,7,19,35) -84.9272 -DE/DX = 0.0 ! ! D109 D(8,7,19,35) 159.7109 -DE/DX = 0.0 ! ! D110 D(7,8,9,4) 65.0121 -DE/DX = 0.0 ! ! D111 D(7,8,9,10) -168.5749 -DE/DX = 0.0 ! ! D112 D(7,8,9,28) -51.626 -DE/DX = 0.0 ! ! D113 D(16,8,9,4) -54.3846 -DE/DX = 0.0 ! ! D114 D(16,8,9,10) 72.0284 -DE/DX = 0.0 ! ! D115 D(16,8,9,28) -171.0227 -DE/DX = 0.0 ! ! D116 D(27,8,9,4) -172.362 -DE/DX = 0.0 ! ! D117 D(27,8,9,10) -45.949 -DE/DX = 0.0 ! ! D118 D(27,8,9,28) 70.9999 -DE/DX = 0.0 ! ! D119 D(7,8,16,2) -60.4775 -DE/DX = 0.0 ! ! D120 D(9,8,16,2) 59.9669 -DE/DX = 0.0 ! ! D121 D(27,8,16,2) -179.2741 -DE/DX = 0.0 ! ! D122 D(4,9,10,12) -45.0044 -DE/DX = 0.0 ! ! D123 D(4,9,10,20) -163.9963 -DE/DX = 0.0 ! ! D124 D(4,9,10,29) 75.7691 -DE/DX = 0.0 ! ! D125 D(8,9,10,12) -169.9977 -DE/DX = 0.0 ! ! D126 D(8,9,10,20) 71.0104 -DE/DX = 0.0 ! ! D127 D(8,9,10,29) -49.2243 -DE/DX = 0.0 ! ! D128 D(28,9,10,12) 72.0647 -DE/DX = 0.0 ! ! D129 D(28,9,10,20) -46.9273 -DE/DX = 0.0 ! ! D130 D(28,9,10,29) -167.1619 -DE/DX = 0.0 ! ! D131 D(9,10,12,1) 23.3031 -DE/DX = 0.0 ! ! D132 D(9,10,12,31) 178.5175 -DE/DX = 0.0 ! ! D133 D(20,10,12,1) 140.908 -DE/DX = 0.0 ! ! D134 D(20,10,12,31) -63.8775 -DE/DX = 0.0 ! ! D135 D(29,10,12,1) -97.9918 -DE/DX = 0.0 ! ! D136 D(29,10,12,31) 57.2227 -DE/DX = 0.0 ! ! D137 D(9,10,20,36) -150.1685 -DE/DX = 0.0 ! ! D138 D(12,10,20,36) 92.3689 -DE/DX = 0.0 ! ! D139 D(29,10,20,36) -29.0641 -DE/DX = 0.0 ! ! D140 D(2,11,21,37) -53.4503 -DE/DX = 0.0 ! ! D141 D(4,11,21,37) -173.0798 -DE/DX = 0.0 ! ! D142 D(30,11,21,37) 66.3344 -DE/DX = 0.0 ! ! D143 D(5,18,41,42) -26.7028 -DE/DX = 0.0 ! ! D144 D(5,18,41,43) 87.601 -DE/DX = 0.0 ! ! D145 D(5,18,41,44) -146.813 -DE/DX = 0.0 ! ! D146 D(34,18,41,42) 91.9969 -DE/DX = 0.0 ! ! D147 D(34,18,41,43) -153.6993 -DE/DX = 0.0 ! ! D148 D(34,18,41,44) -28.1133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992686 0.124643 0.755582 2 6 0 -0.756412 -1.346275 -1.243796 3 6 0 -3.342368 0.824786 -0.398691 4 6 0 0.765468 -0.479830 0.502712 5 6 0 -0.357678 -0.749727 1.522015 6 6 0 -1.705162 -0.700509 0.810865 7 6 0 -1.963421 0.717626 0.256640 8 6 0 -0.835133 0.966058 -0.755987 9 6 0 0.513822 0.932945 -0.044109 10 6 0 1.672952 1.432423 -0.884628 11 6 0 0.622054 -1.535645 -0.607876 12 7 0 2.897673 1.122229 -0.177301 13 7 0 2.031915 -0.616283 1.175467 14 7 0 4.266488 -0.068093 1.242118 15 8 0 -1.746376 -1.615486 -0.281887 16 8 0 -0.911627 -0.047419 -1.760089 17 8 0 -0.898644 -2.228201 -2.277196 18 8 0 -0.192939 -2.000294 2.155316 19 8 0 -1.876105 1.688978 1.272664 20 8 0 1.536055 2.827827 -1.030136 21 8 0 1.654862 -1.403688 -1.550860 22 8 0 -4.354359 0.857236 0.594413 23 1 0 -3.505349 0.017174 -1.109768 24 1 0 -3.398217 1.776116 -0.928521 25 1 0 -0.335012 0.048734 2.266937 26 1 0 -2.499453 -1.007145 1.490741 27 1 0 -0.980980 1.915205 -1.268739 28 1 0 0.451367 1.612480 0.807684 29 1 0 1.675822 0.960065 -1.867277 30 1 0 0.638412 -2.528021 -0.152199 31 1 0 3.752162 1.381101 -0.639031 32 1 0 4.295195 -0.683355 2.037425 33 1 0 4.827350 0.759680 1.356955 34 1 0 0.742880 -2.055608 2.379117 35 1 0 -2.742164 1.719330 1.692178 36 1 0 1.916784 3.095966 -1.865515 37 1 0 1.467782 -2.002384 -2.275610 38 1 0 -4.598009 -0.037667 0.831204 39 1 0 -1.698415 -2.006246 -2.761284 40 1 0 -1.636317 -2.174495 3.670896 41 6 0 -2.503755 -2.001123 4.301122 42 17 0 -2.660064 -0.252081 4.528141 43 17 0 -3.924393 -2.649760 3.466680 44 17 0 -2.252927 -2.817762 5.846009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496315 0.000000 3 C 6.477303 3.480643 0.000000 4 C 2.321601 2.473284 4.403279 0.000000 5 C 3.546389 2.857371 3.882857 1.540546 0.000000 6 C 4.770084 2.353460 2.543618 2.499534 1.524424 7 C 5.016330 2.822740 1.530502 2.990199 2.516488 8 C 4.200598 2.364537 2.536502 2.497367 2.891570 9 C 2.727200 2.871861 3.873968 1.535666 2.458382 10 C 2.478362 3.708365 5.075312 2.530801 3.831079 11 C 3.199292 1.529844 4.618661 1.539063 2.472645 12 N 1.369115 4.536878 6.251048 2.752328 4.121796 13 N 1.283882 3.763043 5.782523 1.440523 2.418276 14 N 1.377112 5.748308 7.834805 3.601859 4.682508 15 O 5.153940 1.406333 2.918177 2.866125 2.435587 16 O 4.647781 1.406299 2.919357 2.849543 3.401809 17 O 5.465900 1.365994 4.338352 3.681569 4.112485 18 O 4.077108 3.507022 4.941955 2.441609 1.411426 19 O 5.140004 4.098664 2.385410 3.503493 2.883588 20 O 3.552149 4.766988 5.311299 3.726126 4.785247 21 O 3.073311 2.431425 5.591592 2.421093 3.731024 22 O 7.385238 4.602140 1.418251 5.292333 4.406386 23 H 6.761326 3.071418 1.088315 4.592056 4.173996 24 H 6.812283 4.102177 1.090353 4.947120 4.650795 25 H 3.655615 3.801167 4.092923 2.145443 1.092229 26 H 5.655527 3.260505 2.763409 3.451662 2.157415 27 H 4.805622 3.269297 2.742654 3.453160 3.908795 28 H 2.945280 3.797569 4.058106 2.137623 2.597084 29 H 3.051468 3.409354 5.230418 2.918714 4.306485 30 H 3.661051 2.129236 5.210440 2.154098 2.637710 31 H 2.024954 5.303918 7.120365 3.699592 5.108946 32 H 1.998127 6.060083 8.157298 3.854315 4.681803 33 H 2.032465 6.509789 8.356484 4.331859 5.402784 34 H 3.528594 3.984536 5.718578 2.450404 1.910805 35 H 6.025673 4.686266 2.352060 4.307507 3.436710 36 H 4.105664 5.221686 5.913418 4.440759 5.606950 37 H 4.004710 2.538141 5.886702 3.245071 4.395840 38 H 7.592806 4.558064 1.957830 5.391688 4.354843 39 H 6.238226 1.904128 4.037223 4.365127 4.660801 40 H 5.934033 5.061065 5.335525 4.321787 2.877945 41 C 6.877543 5.850483 5.547726 5.237373 3.727610 42 Cl 6.806445 6.175468 5.089091 5.290579 3.819087 43 Cl 7.930532 5.824411 5.229944 5.957222 4.484785 44 Cl 7.879508 7.393928 7.311040 6.567150 5.154189 6 7 8 9 10 6 C 0.000000 7 C 1.544335 0.000000 8 C 2.447329 1.536283 0.000000 9 C 2.884968 2.504705 1.525630 0.000000 10 C 4.340017 3.877710 2.554317 1.516421 0.000000 11 C 2.850651 3.536848 2.898939 2.534459 3.160760 12 N 5.048260 4.897167 3.780623 2.395060 1.447921 13 N 3.755765 4.311179 3.801879 2.488388 2.927464 14 N 6.020509 6.356122 5.575700 4.091327 3.674375 15 O 1.425829 2.404273 2.778400 3.414606 4.620049 16 O 2.768760 2.399741 1.428708 2.436721 3.104257 17 O 3.538423 4.028892 3.538559 4.120022 4.685351 18 O 2.404954 3.758545 4.205632 3.733747 4.950389 19 O 2.439698 1.408352 2.391999 2.831471 4.161194 20 O 5.132633 4.284282 3.027189 2.368076 1.409632 21 O 4.166769 4.567166 3.528115 3.005349 2.913369 22 O 3.080855 2.418712 3.770991 4.910462 6.232727 23 H 2.728474 2.176061 2.855800 4.257699 5.372933 24 H 3.467791 2.140945 2.693578 4.098436 5.082992 25 H 2.135140 2.672158 3.198386 2.615966 3.984830 26 H 1.089566 2.187503 3.422174 3.898658 5.385428 27 H 3.419233 2.173975 1.088607 2.167715 2.724697 28 H 3.162364 2.633556 2.125561 1.091430 2.094901 29 H 4.621797 4.220650 2.745887 2.162157 1.090289 30 H 3.124041 4.179822 3.839855 3.464894 4.158347 31 H 6.018112 5.823256 4.607517 3.322893 2.094293 32 H 6.124461 6.656142 6.069924 4.609120 4.459941 33 H 6.715957 6.879465 6.047383 4.538670 3.927787 34 H 3.207587 4.418122 4.631357 3.854340 4.866562 35 H 2.776276 1.915887 3.193383 3.772869 5.120107 36 H 5.890222 5.021557 3.652479 3.156657 1.946527 37 H 4.613977 5.058053 4.052693 3.808647 3.711445 38 H 2.967884 2.800293 4.205457 5.276275 6.665598 39 H 3.803320 4.074011 3.687962 4.573388 5.168404 40 H 3.218252 4.486480 5.486552 5.299107 6.686846 41 C 3.809362 4.903202 6.096131 6.049426 7.491737 42 Cl 3.864074 4.435241 5.721559 5.690633 7.135170 43 Cl 3.972143 5.048669 6.359920 6.697698 8.180976 44 Cl 5.489579 6.619957 7.740399 7.511071 8.875702 11 12 13 14 15 11 C 0.000000 12 N 3.525355 0.000000 13 N 2.452192 2.366842 0.000000 14 N 4.342590 2.303317 2.301797 0.000000 15 O 2.392092 5.391958 4.171064 6.393086 0.000000 16 O 2.427877 4.287664 4.195895 5.985529 2.311001 17 O 2.361945 5.481511 4.807009 6.612883 2.252849 18 O 2.918105 4.974247 2.797421 4.945080 2.915681 19 O 4.491706 5.021211 4.538314 6.389028 3.654168 20 O 4.478123 2.343159 4.119763 4.583094 5.574698 21 O 1.404751 3.132331 2.862697 4.050325 3.636423 22 O 5.651200 7.297790 6.579771 8.694525 3.699166 23 H 4.438309 6.564246 6.023691 8.120350 2.538691 24 H 5.218539 6.374177 6.295766 8.176826 3.827490 25 H 3.419178 4.192486 2.689962 4.715686 3.355306 26 H 3.798329 6.037016 4.559108 6.835319 2.019756 27 H 3.861971 4.106580 4.632506 6.146039 3.745062 28 H 3.455956 2.682341 2.756951 4.191444 4.054258 29 H 2.987489 2.091707 3.445282 4.175764 4.567096 30 H 1.092118 4.292926 2.712801 4.599815 2.556708 31 H 4.278545 1.005167 3.200186 2.429695 6.272241 32 H 4.606081 3.180914 2.422789 1.005925 6.538246 33 H 5.178185 2.491794 3.121005 1.006460 7.179213 34 H 3.034318 4.612705 2.276409 4.202236 3.670292 35 H 5.215656 5.971536 5.339842 7.246974 4.001190 36 H 4.970895 2.776301 4.800168 5.018940 6.174496 37 H 1.927288 4.026250 3.761576 4.893736 3.802031 38 H 5.618179 7.651646 6.664023 8.874068 3.443878 39 H 3.200501 6.130934 5.598694 7.440682 2.510459 40 H 4.880190 6.799564 4.702245 6.721532 3.993631 41 C 5.838288 7.680301 5.679772 7.676607 4.661149 42 Cl 6.228844 7.410692 5.778212 7.668697 5.082329 43 Cl 6.205919 8.605061 6.697932 8.871539 4.457043 44 Cl 7.180666 8.850564 6.709720 8.441520 6.265235 16 17 18 19 20 16 O 0.000000 17 O 2.241290 0.000000 18 O 4.434031 4.494120 0.000000 19 O 3.625312 5.375986 4.150042 0.000000 20 O 3.845909 5.748594 6.037157 4.271147 0.000000 21 O 2.910346 2.779888 4.184023 5.477646 4.265089 22 O 4.267843 5.450507 5.283872 2.700660 6.420231 23 H 2.674786 3.633113 5.069812 3.335468 5.772509 24 H 3.193730 4.909312 5.834820 2.677617 5.046133 25 H 4.069234 5.113830 2.056978 2.460477 4.700524 26 H 3.743015 4.272109 2.597693 2.775824 6.111231 27 H 2.024383 4.265159 5.260826 2.703915 2.687987 28 H 3.347607 5.107822 3.909396 2.374697 2.455849 29 H 2.778742 4.118367 5.332659 4.796533 2.051554 30 H 3.337862 2.639706 2.508837 5.112349 5.501058 31 H 5.004834 6.110698 5.899663 5.952038 2.675277 32 H 6.475842 6.926649 4.678843 6.655657 5.417673 33 H 6.580519 7.410904 5.784301 6.768088 4.561585 34 H 4.889094 4.940206 0.963797 4.701621 6.008332 35 H 4.288405 5.893853 4.533061 0.962794 5.190656 36 H 4.229880 6.036793 6.825677 5.119940 0.956406 37 H 3.122377 2.377177 4.731924 6.115389 4.988667 38 H 4.506030 5.305270 5.000981 3.253452 7.021565 39 H 2.336329 0.960854 5.141930 5.473481 6.068519 40 H 5.877518 5.993900 2.100159 4.553618 7.562199 41 C 6.564306 6.775117 3.153467 4.814805 8.249917 42 Cl 6.529989 7.302072 3.843599 3.870456 7.614964 43 Cl 6.570240 6.505765 4.008145 5.275778 8.946608 44 Cl 8.205280 8.256399 4.305000 6.431810 9.670079 21 22 23 24 25 21 O 0.000000 22 O 6.769396 0.000000 23 H 5.370399 2.081047 0.000000 24 H 6.002672 2.019376 1.771498 0.000000 25 H 4.543644 4.427885 4.631864 4.751634 0.000000 26 H 5.164002 2.778488 2.970472 3.795675 2.530250 27 H 4.247624 3.996289 3.162314 2.445021 4.049937 28 H 4.013527 4.869383 4.677309 4.226166 2.278840 29 H 2.384930 6.514106 5.320469 5.224277 4.686758 30 H 2.062413 6.078253 4.956381 5.951693 3.665984 31 H 3.603491 8.216538 7.399550 7.167130 5.188914 32 H 4.512874 8.903398 8.440619 8.604326 4.693340 33 H 4.816662 9.213836 8.721806 8.597471 5.289942 34 H 4.086738 6.136096 5.875048 6.539974 2.367000 35 H 6.293201 2.132480 3.366108 2.702165 2.985903 36 H 4.518240 7.098619 6.280894 5.556005 5.606546 37 H 0.958487 7.093081 5.492707 6.306319 5.300178 38 H 6.829249 0.957228 2.228067 2.797488 4.499104 39 H 3.615615 5.149201 3.175963 4.533719 5.600430 40 H 6.220348 5.103321 5.581347 6.313973 2.933810 41 C 7.203938 5.033353 5.861266 6.512815 3.611547 42 Cl 7.543145 4.424413 5.707277 5.868016 3.257208 43 Cl 7.606345 4.553439 5.313380 6.259635 4.648108 44 Cl 8.484344 6.745434 7.615001 8.264966 4.970409 26 27 28 29 30 26 H 0.000000 27 H 4.296582 0.000000 28 H 4.004540 2.540628 0.000000 29 H 5.707812 2.886024 3.013362 0.000000 30 H 3.854674 4.859151 4.254423 4.022992 0.000000 31 H 7.022985 4.804625 3.611338 2.448887 5.021322 32 H 6.824290 6.746944 4.643074 4.980828 4.644277 33 H 7.538011 6.478133 4.492015 4.513088 5.534774 34 H 3.521535 5.660910 4.001156 5.291174 2.577139 35 H 2.744658 3.450677 3.315477 5.724055 5.733238 36 H 6.899501 3.185494 3.390305 2.149450 6.016554 37 H 5.560113 4.728396 4.858708 2.997686 2.339450 38 H 2.403916 4.615882 5.312225 6.902045 5.881246 39 H 4.440674 4.256781 5.518539 4.580800 3.541234 40 H 2.619310 6.446324 5.186288 7.174057 4.462670 41 C 2.980981 6.977092 5.830522 8.017896 5.475665 42 Cl 3.133961 6.412509 5.196094 7.821162 6.161610 43 Cl 2.938192 7.206024 6.662149 8.534890 5.824972 44 Cl 4.723078 8.639356 7.233601 9.444672 6.665005 31 32 33 34 35 31 H 0.000000 32 H 3.423490 0.000000 33 H 2.350778 1.681838 0.000000 34 H 5.475030 3.823450 5.064934 0.000000 35 H 6.908343 7.444227 7.637464 5.183394 0.000000 36 H 2.795288 5.930687 4.930917 6.777437 6.021470 37 H 4.398266 5.323192 5.666677 4.711136 6.878819 38 H 8.596501 8.997830 9.473625 5.915506 2.696752 39 H 6.759206 7.791086 8.197308 5.690877 5.899377 40 H 7.762308 6.330446 7.466103 2.709872 4.505562 41 C 8.659160 7.286052 8.368707 3.773290 4.550296 42 Cl 8.395450 7.400357 8.193989 4.410334 3.454835 43 Cl 9.593445 8.571531 9.626434 4.829001 4.861632 44 Cl 9.785054 7.870128 9.114825 4.644899 6.170807 36 37 38 39 40 36 H 0.000000 37 H 5.134486 0.000000 38 H 7.715858 7.092688 0.000000 39 H 6.317011 3.203233 5.018856 0.000000 40 H 8.429360 6.710141 4.626176 6.434679 0.000000 41 C 9.140508 7.682872 4.503486 7.108177 1.086137 42 Cl 8.546098 8.148233 4.179586 7.558940 2.340642 43 Cl 9.775736 7.903705 3.771276 6.645045 2.345820 44 Cl 10.574794 8.970464 6.194885 8.663229 2.350557 41 42 43 44 41 C 0.000000 42 Cl 1.770626 0.000000 43 Cl 1.770659 2.911029 0.000000 44 Cl 1.765358 2.912947 2.912598 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.870936 -2.512834 -0.282663 2 6 0 -1.406820 1.271101 1.655129 3 6 0 0.144139 3.197062 -0.794375 4 6 0 -1.432499 -0.775145 0.266119 5 6 0 0.084696 -0.586263 0.077111 6 6 0 0.431799 0.889542 0.236446 7 6 0 -0.243661 1.718844 -0.877547 8 6 0 -1.752618 1.517501 -0.670972 9 6 0 -2.105289 0.043477 -0.845404 10 6 0 -3.593527 -0.233535 -0.934534 11 6 0 -1.781678 -0.212106 1.655283 12 7 0 -3.781640 -1.667086 -0.856950 13 7 0 -1.726893 -2.183624 0.198106 14 7 0 -3.282458 -3.825880 -0.227904 15 8 0 -0.015100 1.392616 1.493500 16 8 0 -2.083493 1.973461 0.641975 17 8 0 -1.758181 1.822679 2.854398 18 8 0 0.821806 -1.356759 1.001843 19 8 0 0.102086 1.238581 -2.155539 20 8 0 -4.053090 0.250259 -2.176230 21 8 0 -3.143730 -0.406563 1.938699 22 8 0 1.475541 3.379404 -1.247758 23 1 0 0.008003 3.584803 0.213372 24 1 0 -0.494624 3.758960 -1.476374 25 1 0 0.337075 -0.888658 -0.941627 26 1 0 1.513000 1.023838 0.225303 27 1 0 -2.321240 2.137711 -1.361678 28 1 0 -1.685774 -0.283046 -1.798614 29 1 0 -4.132691 0.261146 -0.126250 30 1 0 -1.156516 -0.707306 2.401386 31 1 0 -4.733319 -1.989695 -0.881239 32 1 0 -2.547687 -4.457773 0.041737 33 1 0 -3.824369 -4.153805 -1.010054 34 1 0 0.398381 -2.222493 1.012808 35 1 0 0.939337 1.655865 -2.383261 36 1 0 -4.966720 0.519732 -2.090344 37 1 0 -3.340690 0.051463 2.757305 38 1 0 2.082437 3.236757 -0.521387 39 1 0 -1.657059 2.776299 2.794191 40 1 0 2.860499 -1.202650 0.521584 41 6 0 3.800540 -0.882166 0.081919 42 17 0 3.501395 -0.535491 -1.628475 43 17 0 4.330660 0.579204 0.929623 44 17 0 4.982493 -2.180613 0.264982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509188 0.1155081 0.1018416 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.71743-101.71718-101.71599 -19.28094 -19.27804 Alpha occ. eigenvalues -- -19.27582 -19.26895 -19.26385 -19.26197 -19.26069 Alpha occ. eigenvalues -- -19.25982 -14.45464 -14.44443 -14.40020 -10.46201 Alpha occ. eigenvalues -- -10.44681 -10.39348 -10.37678 -10.35347 -10.35306 Alpha occ. eigenvalues -- -10.34976 -10.34095 -10.34070 -10.33675 -10.33242 Alpha occ. eigenvalues -- -10.29832 -9.60319 -9.60294 -9.60177 -7.34994 Alpha occ. eigenvalues -- -7.34970 -7.34860 -7.34076 -7.34055 -7.34048 Alpha occ. eigenvalues -- -7.34032 -7.33927 -7.33911 -1.23913 -1.16386 Alpha occ. eigenvalues -- -1.15503 -1.14972 -1.14368 -1.13962 -1.13066 Alpha occ. eigenvalues -- -1.12929 -1.09569 -1.04560 -0.99704 -0.98890 Alpha occ. eigenvalues -- -0.94067 -0.94051 -0.92842 -0.88934 -0.86022 Alpha occ. eigenvalues -- -0.83262 -0.79291 -0.76822 -0.75493 -0.74259 Alpha occ. eigenvalues -- -0.73219 -0.72701 -0.67921 -0.66193 -0.64912 Alpha occ. eigenvalues -- -0.64759 -0.63875 -0.63024 -0.62105 -0.61857 Alpha occ. eigenvalues -- -0.60401 -0.59936 -0.59511 -0.58919 -0.58479 Alpha occ. eigenvalues -- -0.57347 -0.56394 -0.56062 -0.56049 -0.54843 Alpha occ. eigenvalues -- -0.54368 -0.53390 -0.51962 -0.51379 -0.50563 Alpha occ. eigenvalues -- -0.49903 -0.49088 -0.48479 -0.47610 -0.47485 Alpha occ. eigenvalues -- -0.46040 -0.45503 -0.44825 -0.44240 -0.44183 Alpha occ. eigenvalues -- -0.43434 -0.43186 -0.42555 -0.41672 -0.41209 Alpha occ. eigenvalues -- -0.41028 -0.40812 -0.40415 -0.40184 -0.39296 Alpha occ. eigenvalues -- -0.38890 -0.37819 -0.36581 -0.35952 -0.35440 Alpha occ. eigenvalues -- -0.34853 -0.33895 -0.31248 Alpha virt. eigenvalues -- 0.04109 0.08757 0.08969 0.09793 0.09990 Alpha virt. eigenvalues -- 0.10892 0.11448 0.11636 0.12647 0.13803 Alpha virt. eigenvalues -- 0.14469 0.15156 0.15321 0.16302 0.16936 Alpha virt. eigenvalues -- 0.17539 0.18518 0.19171 0.19691 0.20260 Alpha virt. eigenvalues -- 0.20442 0.20858 0.21756 0.22314 0.22586 Alpha virt. eigenvalues -- 0.23201 0.23769 0.24146 0.24842 0.25493 Alpha virt. eigenvalues -- 0.26257 0.26487 0.26657 0.27476 0.27836 Alpha virt. eigenvalues -- 0.28421 0.29630 0.29768 0.30147 0.30512 Alpha virt. eigenvalues -- 0.30884 0.31650 0.32276 0.32487 0.32997 Alpha virt. eigenvalues -- 0.33357 0.33406 0.34234 0.34578 0.34728 Alpha virt. eigenvalues -- 0.35085 0.35518 0.35760 0.36174 0.36570 Alpha virt. eigenvalues -- 0.36613 0.37149 0.37666 0.38078 0.38387 Alpha virt. eigenvalues -- 0.38691 0.39272 0.39526 0.39704 0.40068 Alpha virt. eigenvalues -- 0.40403 0.40809 0.41016 0.41515 0.41637 Alpha virt. eigenvalues -- 0.42430 0.42619 0.42737 0.43268 0.43584 Alpha virt. eigenvalues -- 0.43632 0.44051 0.44447 0.44952 0.45043 Alpha virt. eigenvalues -- 0.45404 0.45786 0.46607 0.46667 0.47294 Alpha virt. eigenvalues -- 0.47732 0.47928 0.48528 0.48764 0.48897 Alpha virt. eigenvalues -- 0.49222 0.49395 0.49931 0.50721 0.50828 Alpha virt. eigenvalues -- 0.50898 0.51400 0.51926 0.52196 0.52391 Alpha virt. eigenvalues -- 0.52916 0.53501 0.53854 0.54287 0.54686 Alpha virt. eigenvalues -- 0.54978 0.55475 0.56047 0.56231 0.57140 Alpha virt. eigenvalues -- 0.57553 0.57921 0.58462 0.58663 0.59109 Alpha virt. eigenvalues -- 0.59700 0.60793 0.61216 0.61763 0.62199 Alpha virt. eigenvalues -- 0.63014 0.63148 0.63675 0.65237 0.65589 Alpha virt. eigenvalues -- 0.65787 0.66590 0.66955 0.67191 0.67863 Alpha virt. eigenvalues -- 0.68010 0.68139 0.68728 0.69182 0.69324 Alpha virt. eigenvalues -- 0.69748 0.70083 0.71180 0.71481 0.71848 Alpha virt. eigenvalues -- 0.72654 0.73079 0.73685 0.74838 0.75655 Alpha virt. eigenvalues -- 0.75808 0.75982 0.76729 0.77064 0.77846 Alpha virt. eigenvalues -- 0.78073 0.78313 0.78743 0.79142 0.79886 Alpha virt. eigenvalues -- 0.81812 0.82116 0.82839 0.82973 0.83277 Alpha virt. eigenvalues -- 0.83807 0.85046 0.85316 0.86305 0.86586 Alpha virt. eigenvalues -- 0.87422 0.87697 0.88217 0.88566 0.89224 Alpha virt. eigenvalues -- 0.89672 0.90552 0.90872 0.91305 0.92392 Alpha virt. eigenvalues -- 0.92880 0.93071 0.93844 0.94198 0.94732 Alpha virt. eigenvalues -- 0.95182 0.96025 0.97245 0.97739 0.98742 Alpha virt. eigenvalues -- 0.99717 0.99808 1.00201 1.00462 1.01113 Alpha virt. eigenvalues -- 1.01880 1.01998 1.03095 1.03498 1.03901 Alpha virt. eigenvalues -- 1.04918 1.05763 1.06061 1.06569 1.07242 Alpha virt. eigenvalues -- 1.08067 1.08472 1.08721 1.09677 1.10671 Alpha virt. eigenvalues -- 1.11164 1.11625 1.13027 1.13528 1.13888 Alpha virt. eigenvalues -- 1.14783 1.15119 1.16120 1.16373 1.16595 Alpha virt. eigenvalues -- 1.17186 1.17501 1.18466 1.18659 1.19184 Alpha virt. eigenvalues -- 1.19771 1.20502 1.20867 1.21685 1.22081 Alpha virt. eigenvalues -- 1.22290 1.23177 1.23877 1.25091 1.25668 Alpha virt. eigenvalues -- 1.25786 1.27357 1.28201 1.28478 1.28696 Alpha virt. eigenvalues -- 1.29434 1.29967 1.30908 1.31511 1.32267 Alpha virt. eigenvalues -- 1.32951 1.33572 1.34309 1.35487 1.35840 Alpha virt. eigenvalues -- 1.35931 1.36428 1.36744 1.37629 1.38686 Alpha virt. eigenvalues -- 1.39424 1.39903 1.40442 1.40764 1.41198 Alpha virt. eigenvalues -- 1.41689 1.42431 1.42756 1.43427 1.43715 Alpha virt. eigenvalues -- 1.44849 1.45267 1.45404 1.46287 1.47037 Alpha virt. eigenvalues -- 1.47947 1.48227 1.49279 1.49948 1.51156 Alpha virt. eigenvalues -- 1.51333 1.52075 1.52847 1.53420 1.54089 Alpha virt. eigenvalues -- 1.55171 1.55526 1.56875 1.57332 1.57830 Alpha virt. eigenvalues -- 1.58867 1.59790 1.60602 1.61611 1.61737 Alpha virt. eigenvalues -- 1.62928 1.63650 1.64501 1.65280 1.65631 Alpha virt. eigenvalues -- 1.66195 1.67103 1.68204 1.68670 1.69449 Alpha virt. eigenvalues -- 1.70392 1.71624 1.72158 1.72784 1.73777 Alpha virt. eigenvalues -- 1.74020 1.74680 1.75633 1.75890 1.76940 Alpha virt. eigenvalues -- 1.77355 1.78371 1.79547 1.79670 1.80433 Alpha virt. eigenvalues -- 1.81200 1.82635 1.83174 1.83403 1.83819 Alpha virt. eigenvalues -- 1.84247 1.84500 1.84966 1.85342 1.85873 Alpha virt. eigenvalues -- 1.86433 1.86894 1.87538 1.87827 1.88432 Alpha virt. eigenvalues -- 1.89428 1.90167 1.90901 1.91461 1.91738 Alpha virt. eigenvalues -- 1.92097 1.92657 1.93810 1.94179 1.95383 Alpha virt. eigenvalues -- 1.95785 1.96677 1.97296 1.98283 1.98449 Alpha virt. eigenvalues -- 1.98826 2.00045 2.00445 2.01338 2.02408 Alpha virt. eigenvalues -- 2.02904 2.03074 2.03878 2.04221 2.05416 Alpha virt. eigenvalues -- 2.06007 2.06365 2.06900 2.07282 2.08398 Alpha virt. eigenvalues -- 2.09070 2.09695 2.10006 2.10137 2.11052 Alpha virt. eigenvalues -- 2.11662 2.12558 2.12776 2.13818 2.13961 Alpha virt. eigenvalues -- 2.15417 2.15669 2.15945 2.16121 2.16639 Alpha virt. eigenvalues -- 2.16966 2.17179 2.17394 2.17999 2.18276 Alpha virt. eigenvalues -- 2.19426 2.19645 2.20632 2.21257 2.21500 Alpha virt. eigenvalues -- 2.22657 2.23059 2.23523 2.24283 2.24553 Alpha virt. eigenvalues -- 2.25163 2.25630 2.26175 2.27010 2.27697 Alpha virt. eigenvalues -- 2.28053 2.28333 2.28475 2.29296 2.30413 Alpha virt. eigenvalues -- 2.30802 2.31109 2.31719 2.31967 2.32343 Alpha virt. eigenvalues -- 2.33530 2.33882 2.34224 2.35159 2.36358 Alpha virt. eigenvalues -- 2.36851 2.37090 2.38378 2.38548 2.38918 Alpha virt. eigenvalues -- 2.40351 2.40453 2.40777 2.41720 2.41995 Alpha virt. eigenvalues -- 2.42749 2.43482 2.44576 2.45020 2.46570 Alpha virt. eigenvalues -- 2.47185 2.47808 2.48767 2.50800 2.51492 Alpha virt. eigenvalues -- 2.52446 2.54126 2.54515 2.55833 2.57079 Alpha virt. eigenvalues -- 2.57635 2.58141 2.59074 2.59751 2.60922 Alpha virt. eigenvalues -- 2.61388 2.63095 2.64351 2.65032 2.65974 Alpha virt. eigenvalues -- 2.66551 2.67529 2.67818 2.68288 2.70324 Alpha virt. eigenvalues -- 2.70814 2.71405 2.72684 2.73019 2.73272 Alpha virt. eigenvalues -- 2.74786 2.77226 2.78401 2.79534 2.80745 Alpha virt. eigenvalues -- 2.82106 2.82233 2.82784 2.83423 2.84326 Alpha virt. eigenvalues -- 2.85946 2.86807 2.87173 2.87257 2.88787 Alpha virt. eigenvalues -- 2.89491 2.90869 2.92050 2.92530 2.93503 Alpha virt. eigenvalues -- 2.94322 2.94803 2.95559 2.96278 2.96585 Alpha virt. eigenvalues -- 2.98207 2.98708 2.99243 3.00299 3.01221 Alpha virt. eigenvalues -- 3.02163 3.02356 3.03395 3.03915 3.04746 Alpha virt. eigenvalues -- 3.04862 3.05161 3.06406 3.07315 3.07514 Alpha virt. eigenvalues -- 3.08164 3.09448 3.09703 3.10638 3.11806 Alpha virt. eigenvalues -- 3.11954 3.12588 3.13856 3.13999 3.15264 Alpha virt. eigenvalues -- 3.15444 3.16283 3.17285 3.18715 3.18828 Alpha virt. eigenvalues -- 3.19943 3.20291 3.20501 3.22226 3.22445 Alpha virt. eigenvalues -- 3.23111 3.23524 3.24043 3.24546 3.24812 Alpha virt. eigenvalues -- 3.25765 3.27074 3.27742 3.27811 3.29177 Alpha virt. eigenvalues -- 3.29839 3.30502 3.30854 3.32349 3.32593 Alpha virt. eigenvalues -- 3.32736 3.32821 3.33178 3.34529 3.35185 Alpha virt. eigenvalues -- 3.35987 3.36415 3.37117 3.37940 3.38399 Alpha virt. eigenvalues -- 3.39207 3.39394 3.39770 3.40148 3.40824 Alpha virt. eigenvalues -- 3.41739 3.42448 3.42812 3.43700 3.43761 Alpha virt. eigenvalues -- 3.44184 3.44718 3.45028 3.45428 3.46102 Alpha virt. eigenvalues -- 3.46723 3.46977 3.47787 3.48105 3.48482 Alpha virt. eigenvalues -- 3.49117 3.49542 3.49849 3.50425 3.51603 Alpha virt. eigenvalues -- 3.52215 3.53295 3.53776 3.54366 3.54643 Alpha virt. eigenvalues -- 3.55481 3.55894 3.57012 3.57762 3.58496 Alpha virt. eigenvalues -- 3.59361 3.59864 3.60118 3.60395 3.60981 Alpha virt. eigenvalues -- 3.62466 3.62657 3.62838 3.63665 3.64231 Alpha virt. eigenvalues -- 3.64667 3.65139 3.66103 3.66738 3.67742 Alpha virt. eigenvalues -- 3.68245 3.68586 3.68853 3.70006 3.70886 Alpha virt. eigenvalues -- 3.70920 3.71895 3.72592 3.73741 3.74082 Alpha virt. eigenvalues -- 3.74928 3.76191 3.77089 3.77938 3.78449 Alpha virt. eigenvalues -- 3.79382 3.80242 3.80836 3.81446 3.82087 Alpha virt. eigenvalues -- 3.82380 3.83031 3.84476 3.85055 3.85307 Alpha virt. eigenvalues -- 3.85864 3.86455 3.87449 3.89128 3.89508 Alpha virt. eigenvalues -- 3.89789 3.90222 3.90730 3.91786 3.92086 Alpha virt. eigenvalues -- 3.92343 3.92915 3.93837 3.94257 3.95133 Alpha virt. eigenvalues -- 3.95866 3.96575 3.96933 3.97411 3.98568 Alpha virt. eigenvalues -- 3.99216 3.99715 4.00182 4.00477 4.01744 Alpha virt. eigenvalues -- 4.01939 4.03495 4.03919 4.04274 4.04546 Alpha virt. eigenvalues -- 4.05034 4.05700 4.06304 4.06904 4.07358 Alpha virt. eigenvalues -- 4.07807 4.08831 4.10387 4.11467 4.11992 Alpha virt. eigenvalues -- 4.12998 4.13505 4.14024 4.14641 4.15491 Alpha virt. eigenvalues -- 4.15980 4.16509 4.16664 4.17326 4.18765 Alpha virt. eigenvalues -- 4.19072 4.19363 4.19818 4.20349 4.21849 Alpha virt. eigenvalues -- 4.22817 4.22889 4.23513 4.24108 4.25023 Alpha virt. eigenvalues -- 4.25644 4.26406 4.27842 4.28163 4.28494 Alpha virt. eigenvalues -- 4.29380 4.29704 4.30143 4.30739 4.31188 Alpha virt. eigenvalues -- 4.32691 4.33701 4.33790 4.34784 4.35985 Alpha virt. eigenvalues -- 4.36135 4.37025 4.38118 4.38758 4.40573 Alpha virt. eigenvalues -- 4.40854 4.42100 4.42927 4.43463 4.44199 Alpha virt. eigenvalues -- 4.45429 4.46148 4.46532 4.48450 4.48915 Alpha virt. eigenvalues -- 4.49633 4.50587 4.51782 4.52183 4.53497 Alpha virt. eigenvalues -- 4.54209 4.54768 4.55551 4.56217 4.57803 Alpha virt. eigenvalues -- 4.58474 4.58785 4.60300 4.61333 4.61787 Alpha virt. eigenvalues -- 4.62712 4.63694 4.64239 4.65991 4.66678 Alpha virt. eigenvalues -- 4.67609 4.68472 4.69387 4.69885 4.72175 Alpha virt. eigenvalues -- 4.73462 4.75067 4.76236 4.77471 4.77890 Alpha virt. eigenvalues -- 4.79316 4.80630 4.83209 4.84326 4.85311 Alpha virt. eigenvalues -- 4.86214 4.86851 4.87752 4.88619 4.88933 Alpha virt. eigenvalues -- 4.90513 4.90654 4.91589 4.92363 4.93495 Alpha virt. eigenvalues -- 4.93900 4.94784 4.96045 4.97065 4.97659 Alpha virt. eigenvalues -- 4.99426 5.00282 5.01838 5.02709 5.02782 Alpha virt. eigenvalues -- 5.04409 5.04792 5.05757 5.06582 5.07274 Alpha virt. eigenvalues -- 5.08176 5.08741 5.09622 5.10289 5.11647 Alpha virt. eigenvalues -- 5.13146 5.13805 5.14334 5.15104 5.15663 Alpha virt. eigenvalues -- 5.16730 5.17702 5.19331 5.19902 5.20507 Alpha virt. eigenvalues -- 5.20842 5.22398 5.23297 5.24390 5.25306 Alpha virt. eigenvalues -- 5.26817 5.27587 5.27951 5.28658 5.29467 Alpha virt. eigenvalues -- 5.30848 5.31341 5.32741 5.33927 5.34539 Alpha virt. eigenvalues -- 5.36783 5.37973 5.39268 5.40466 5.41838 Alpha virt. eigenvalues -- 5.42691 5.43063 5.45523 5.45952 5.47281 Alpha virt. eigenvalues -- 5.49422 5.51157 5.52828 5.53897 5.54448 Alpha virt. eigenvalues -- 5.56167 5.57676 5.59209 5.60014 5.60833 Alpha virt. eigenvalues -- 5.62551 5.64227 5.65072 5.67159 5.67503 Alpha virt. eigenvalues -- 5.68480 5.69674 5.70592 5.70972 5.72993 Alpha virt. eigenvalues -- 5.74077 5.74651 5.75267 5.76274 5.77466 Alpha virt. eigenvalues -- 5.79157 5.80503 5.81013 5.83071 5.84005 Alpha virt. eigenvalues -- 5.85960 5.86943 5.87154 5.87843 5.88587 Alpha virt. eigenvalues -- 5.90826 5.93038 5.93983 5.94381 5.95968 Alpha virt. eigenvalues -- 5.98624 6.00432 6.01265 6.02418 6.03412 Alpha virt. eigenvalues -- 6.04035 6.05599 6.07251 6.08585 6.10208 Alpha virt. eigenvalues -- 6.10542 6.12592 6.14472 6.16280 6.18240 Alpha virt. eigenvalues -- 6.20337 6.22888 6.24911 6.26774 6.28150 Alpha virt. eigenvalues -- 6.28427 6.43584 6.44593 6.45893 6.55393 Alpha virt. eigenvalues -- 6.57476 6.60025 6.61961 6.63235 6.63678 Alpha virt. eigenvalues -- 6.63872 6.64506 6.65447 6.66244 6.73148 Alpha virt. eigenvalues -- 6.74100 6.76758 6.77483 6.80276 6.81076 Alpha virt. eigenvalues -- 6.81488 6.82735 6.83343 6.83481 6.84210 Alpha virt. eigenvalues -- 6.84987 6.85655 6.86194 6.86630 6.88690 Alpha virt. eigenvalues -- 6.89284 6.89697 6.90746 6.93779 6.95907 Alpha virt. eigenvalues -- 6.98842 6.99671 7.01436 7.03591 7.05588 Alpha virt. eigenvalues -- 7.08425 7.09706 7.10879 7.11054 7.15241 Alpha virt. eigenvalues -- 7.16955 7.17738 7.18310 7.22644 7.23006 Alpha virt. eigenvalues -- 7.24766 7.28230 7.43816 7.46800 7.49179 Alpha virt. eigenvalues -- 7.49266 7.49806 7.51968 7.53538 7.54534 Alpha virt. eigenvalues -- 7.55018 7.59889 7.61034 7.67157 7.68690 Alpha virt. eigenvalues -- 7.69743 7.72353 7.74938 8.10345 8.12522 Alpha virt. eigenvalues -- 8.14101 8.14389 8.15514 8.17443 8.19259 Alpha virt. eigenvalues -- 8.21430 8.23877 8.24557 8.27826 8.29478 Alpha virt. eigenvalues -- 8.35801 8.36498 8.37710 10.82071 10.82477 Alpha virt. eigenvalues -- 10.83108 10.87198 10.91342 10.92182 11.32686 Alpha virt. eigenvalues -- 11.39353 11.41490 22.35590 23.07214 23.21118 Alpha virt. eigenvalues -- 23.25711 23.32698 23.34465 23.42752 23.46077 Alpha virt. eigenvalues -- 23.50773 23.51300 23.52665 23.63894 25.29865 Alpha virt. eigenvalues -- 25.41378 25.57299 32.78886 32.91245 33.39142 Alpha virt. eigenvalues -- 44.20244 44.25855 44.32177 44.47653 44.52458 Alpha virt. eigenvalues -- 44.54937 44.77362 44.78608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.445707 0.008545 -0.000088 -0.060193 -0.000213 0.000449 2 C 0.008545 5.062104 0.017988 0.096602 0.200911 -0.433184 3 C -0.000088 0.017988 4.825919 0.011538 0.005817 -0.044419 4 C -0.060193 0.096602 0.011538 5.476023 0.068811 -0.019326 5 C -0.000213 0.200911 0.005817 0.068811 5.605033 -0.431304 6 C 0.000449 -0.433184 -0.044419 -0.019326 -0.431304 6.092845 7 C 0.000189 0.165648 0.235558 0.041738 0.211633 -0.217683 8 C -0.016095 -0.229030 -0.050313 -0.073650 0.008843 0.015740 9 C -0.014494 0.035924 -0.018329 -0.180705 0.037294 0.061817 10 C 0.009086 0.022248 0.000285 0.128866 -0.017269 -0.008243 11 C -0.026179 -0.240284 -0.005480 -0.057824 -0.120126 0.235938 12 N 0.381989 -0.010044 0.000047 -0.019572 -0.002828 0.001045 13 N 0.702336 0.012082 0.000000 0.142783 -0.090534 0.030797 14 N 0.395523 -0.000071 -0.000000 -0.004540 0.001486 -0.000144 15 O -0.000051 0.349066 -0.002941 -0.041338 0.025008 0.191569 16 O -0.000036 0.235561 0.017957 -0.047834 -0.005495 0.021986 17 O 0.000007 0.465590 -0.000259 0.016220 -0.002954 0.005239 18 O 0.000338 0.012326 0.000037 0.002160 0.197874 -0.034253 19 O -0.000042 0.003065 -0.031823 0.001564 -0.024829 -0.057456 20 O 0.003547 -0.001945 0.000429 0.012301 -0.000637 -0.000585 21 O 0.021874 -0.008311 -0.000102 -0.016243 0.004630 0.002875 22 O -0.000001 -0.000834 0.252766 -0.000775 0.001564 -0.013334 23 H -0.000001 0.009131 0.471761 0.000003 -0.000706 -0.016386 24 H 0.000000 -0.002707 0.404400 -0.000763 -0.000180 0.015208 25 H -0.000869 0.003743 -0.000045 -0.035529 0.489765 -0.082144 26 H -0.000044 -0.008157 -0.016153 -0.009143 -0.051956 0.396816 27 H -0.000677 -0.006717 0.004577 0.014260 -0.001415 0.007301 28 H 0.006999 0.006190 0.001525 -0.004214 -0.009442 -0.007554 29 H 0.005348 0.008232 -0.000149 0.002755 -0.002213 0.001216 30 H -0.002248 -0.038634 -0.000101 -0.037877 -0.008941 -0.004033 31 H -0.038058 -0.000341 -0.000002 -0.003529 -0.000160 0.000135 32 H -0.022940 -0.000005 -0.000000 -0.000659 -0.000491 0.000049 33 H -0.040561 0.000039 -0.000000 0.000553 0.000098 -0.000022 34 H 0.002836 -0.002223 0.000022 -0.016269 -0.058878 0.020533 35 H -0.000008 0.000007 -0.017276 -0.000795 -0.004216 0.013072 36 H -0.000353 -0.000047 -0.000008 -0.002925 0.000151 0.000003 37 H -0.001871 -0.013842 0.000004 -0.000118 -0.002009 0.000822 38 H 0.000000 -0.000704 -0.049199 -0.000103 0.000911 0.002490 39 H 0.000017 -0.023142 -0.000380 -0.000581 0.001411 -0.004611 40 H 0.000005 -0.000590 -0.000127 0.000805 -0.005972 -0.001408 41 C 0.000007 0.000224 -0.000017 0.000262 0.009054 -0.000065 42 Cl -0.000005 0.000071 -0.000630 0.000486 -0.008085 0.002763 43 Cl -0.000000 0.000256 -0.000231 -0.000116 -0.001189 -0.010200 44 Cl -0.000000 -0.000002 -0.000003 -0.000069 -0.000611 -0.000102 7 8 9 10 11 12 1 C 0.000189 -0.016095 -0.014494 0.009086 -0.026179 0.381989 2 C 0.165648 -0.229030 0.035924 0.022248 -0.240284 -0.010044 3 C 0.235558 -0.050313 -0.018329 0.000285 -0.005480 0.000047 4 C 0.041738 -0.073650 -0.180705 0.128866 -0.057824 -0.019572 5 C 0.211633 0.008843 0.037294 -0.017269 -0.120126 -0.002828 6 C -0.217683 0.015740 0.061817 -0.008243 0.235938 0.001045 7 C 5.554860 0.006164 0.051521 -0.009433 -0.055656 -0.000348 8 C 0.006164 5.515948 -0.014456 -0.052171 0.106946 0.031071 9 C 0.051521 -0.014456 6.118775 -0.178770 0.070981 -0.011163 10 C -0.009433 -0.052171 -0.178770 5.193869 -0.027790 0.182794 11 C -0.055656 0.106946 0.070981 -0.027790 5.692771 0.024045 12 N -0.000348 0.031071 -0.011163 0.182794 0.024045 6.536948 13 N -0.006497 0.010124 -0.012503 -0.024191 -0.034697 -0.076697 14 N 0.000023 -0.000320 0.000786 -0.000904 -0.000848 -0.097423 15 O 0.012763 -0.029424 0.016936 -0.000234 -0.053777 0.000024 16 O -0.032539 0.230416 0.004813 -0.004392 0.014042 0.000606 17 O -0.001189 0.000664 -0.001518 0.000162 -0.110721 0.000003 18 O 0.006559 0.001951 0.000585 -0.000059 -0.037858 -0.000030 19 O 0.347211 -0.094691 -0.000650 -0.002317 -0.001172 0.000066 20 O 0.000167 0.013698 -0.126243 0.363089 0.002200 -0.092878 21 O 0.000874 -0.012523 -0.009584 -0.004204 0.219968 -0.011215 22 O -0.067198 0.006486 -0.000656 0.000000 0.000089 -0.000000 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0.000565 -0.001724 0.000152 0.000137 0.004709 -0.000008 40 H 0.000645 0.000009 -0.000118 0.000004 0.000803 -0.000001 41 C -0.000518 0.000162 -0.000032 -0.000002 -0.000235 0.000000 42 Cl -0.004999 -0.000350 0.000360 0.000003 -0.000014 0.000000 43 Cl 0.000966 -0.000061 0.000011 -0.000000 -0.000144 -0.000000 44 Cl -0.000001 0.000000 0.000000 -0.000000 0.000003 -0.000000 13 14 15 16 17 18 1 C 0.702336 0.395523 -0.000051 -0.000036 0.000007 0.000338 2 C 0.012082 -0.000071 0.349066 0.235561 0.465590 0.012326 3 C 0.000000 -0.000000 -0.002941 0.017957 -0.000259 0.000037 4 C 0.142783 -0.004540 -0.041338 -0.047834 0.016220 0.002160 5 C -0.090534 0.001486 0.025008 -0.005495 -0.002954 0.197874 6 C 0.030797 -0.000144 0.191569 0.021986 0.005239 -0.034253 7 C -0.006497 0.000023 0.012763 -0.032539 -0.001189 0.006559 8 C 0.010124 -0.000320 -0.029424 0.230416 0.000664 0.001951 9 C -0.012503 0.000786 0.016936 0.004813 -0.001518 0.000585 10 C -0.024191 -0.000904 -0.000234 -0.004392 0.000162 -0.000059 11 C 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0.000000 -0.036326 0.339568 -0.064245 44 Cl -0.000000 0.000007 -0.000000 -0.026741 0.346816 -0.064160 43 44 1 C -0.000000 -0.000000 2 C 0.000256 -0.000002 3 C -0.000231 -0.000003 4 C -0.000116 -0.000069 5 C -0.001189 -0.000611 6 C -0.010200 -0.000102 7 C 0.000966 -0.000001 8 C -0.000061 0.000000 9 C 0.000011 0.000000 10 C -0.000000 -0.000000 11 C -0.000144 0.000003 12 N -0.000000 -0.000000 13 N -0.000001 0.000001 14 N -0.000000 -0.000000 15 O 0.000131 -0.000001 16 O 0.000000 0.000000 17 O 0.000000 0.000000 18 O 0.001328 0.000852 19 O -0.000017 -0.000001 20 O -0.000000 -0.000000 21 O -0.000000 -0.000000 22 O -0.000266 -0.000000 23 H -0.000001 -0.000000 24 H -0.000001 -0.000000 25 H 0.000321 0.000148 26 H 0.014801 0.000234 27 H -0.000000 -0.000000 28 H -0.000001 -0.000000 29 H 0.000000 0.000000 30 H -0.000001 -0.000002 31 H -0.000000 -0.000000 32 H 0.000000 -0.000000 33 H -0.000000 -0.000000 34 H -0.000007 0.000096 35 H -0.000012 0.000005 36 H -0.000000 -0.000000 37 H -0.000000 -0.000000 38 H 0.001894 0.000007 39 H 0.000000 -0.000000 40 H -0.036326 -0.026741 41 C 0.339568 0.346816 42 Cl -0.064245 -0.064160 43 Cl 16.885065 -0.064951 44 Cl -0.064951 16.871437 Mulliken charges: 1 1 C 0.240223 2 C 0.305261 3 C -0.012557 4 C 0.616959 5 C -0.017640 6 C 0.265749 7 C 0.048606 8 C 0.284755 9 C -0.107113 10 C -0.041628 11 C -0.041123 12 N -0.148771 13 N -0.543931 14 N -0.273236 15 O -0.366338 16 O -0.377542 17 O -0.322938 18 O -0.421082 19 O -0.375864 20 O -0.332964 21 O -0.354866 22 O -0.377990 23 H 0.105531 24 H 0.091167 25 H 0.103812 26 H 0.072708 27 H 0.112660 28 H 0.079458 29 H 0.106239 30 H 0.101954 31 H 0.117901 32 H 0.155786 33 H 0.147370 34 H 0.206626 35 H 0.196723 36 H 0.191275 37 H 0.171522 38 H 0.200224 39 H 0.202843 40 H 0.187282 41 C 0.000102 42 Cl -0.067628 43 Cl -0.066570 44 Cl -0.062956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240223 2 C 0.305261 3 C 0.184141 4 C 0.616959 5 C 0.086172 6 C 0.338457 7 C 0.048606 8 C 0.397414 9 C -0.027656 10 C 0.064611 11 C 0.060831 12 N -0.030870 13 N -0.543931 14 N 0.029920 15 O -0.366338 16 O -0.377542 17 O -0.120095 18 O -0.214456 19 O -0.179141 20 O -0.141688 21 O -0.183344 22 O -0.177766 41 C 0.187384 42 Cl -0.067628 43 Cl -0.066570 44 Cl -0.062956 Electronic spatial extent (au): = 10866.1123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5700 Y= -0.1121 Z= -0.2699 Tot= 5.5777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.5666 YY= -151.9496 ZZ= -179.1422 XY= 7.2770 XZ= 6.0895 YZ= 9.9901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3195 YY= 8.9365 ZZ= -18.2561 XY= 7.2770 XZ= 6.0895 YZ= 9.9901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -214.2440 YYY= -42.6041 ZZZ= 26.9843 XYY= -47.8002 XXY= -12.1493 XXZ= -35.5350 XZZ= -6.0238 YZZ= 6.4231 YYZ= 8.3509 XYZ= -20.6375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7702.7085 YYYY= -2832.5549 ZZZZ= -1793.9420 XXXY= 155.5657 XXXZ= 275.5937 YYYX= 130.1900 YYYZ= 208.2858 ZZZX= -128.6225 ZZZY= 33.3149 XXYY= -1763.8468 XXZZ= -1677.8002 YYZZ= -800.9495 XXYZ= 106.6015 YYXZ= 131.7952 ZZXY= -29.1379 N-N= 3.379676702687D+03 E-N=-1.293830465456D+04 KE= 2.607676316462D+03 1\1\GINC-CX1-108-5-1\FOpt\RwB97XD\def2TZVPP\C12H18Cl3N3O8\RZEPA\17-Nov -2019\0\\# opt freq wb97xd scrf=(cpcm,solvent=chloroform) def2tzvpp\\T ETXHB\\0,1\C,2.9926856696,0.1246426424,0.7555823769\C,-0.756411934,-1. 3462745769,-1.2437962559\C,-3.3423678997,0.8247855334,-0.3986906838\C, 0.7654680831,-0.4798303159,0.5027115184\C,-0.3576779048,-0.7497274923, 1.5220147626\C,-1.7051618016,-0.7005088879,0.8108649881\C,-1.963421179 2,0.7176256416,0.2566395718\C,-0.8351332883,0.9660581203,-0.7559868997 \C,0.5138222787,0.9329446309,-0.0441087567\C,1.672951804,1.4324232577, -0.8846283219\C,0.622053517,-1.5356445827,-0.6078759781\N,2.8976731149 ,1.1222287551,-0.1773009754\N,2.0319150895,-0.6162829552,1.1754670185\ N,4.2664878934,-0.0680928696,1.2421184892\O,-1.7463761309,-1.615486236 5,-0.2818867772\O,-0.911627158,-0.0474186021,-1.7600892737\O,-0.898643 6989,-2.2282010249,-2.2771958502\O,-0.1929392219,-2.0002935476,2.15531 5513\O,-1.8761050767,1.6889781099,1.2726642912\O,1.5360545982,2.827826 5853,-1.0301355009\O,1.6548621294,-1.4036881166,-1.5508600783\O,-4.354 3594802,0.8572355855,0.5944130839\H,-3.5053485142,0.0171739039,-1.1097 676166\H,-3.3982169962,1.7761160593,-0.9285211444\H,-0.335011697,0.048 7342664,2.2669365103\H,-2.4994525492,-1.0071447003,1.4907412132\H,-0.9 809797849,1.9152049479,-1.2687390138\H,0.4513671075,1.6124800347,0.807 6835739\H,1.6758217203,0.9600654239,-1.8672774414\H,0.6384123723,-2.52 80213524,-0.1521988141\H,3.7521615312,1.3811006965,-0.6390311104\H,4.2 951948699,-0.6833548764,2.0374254815\H,4.8273502842,0.7596797644,1.356 9550576\H,0.7428802892,-2.0556075014,2.3791167697\H,-2.7421640936,1.71 93297969,1.6921783497\H,1.9167836997,3.0959659106,-1.8655146681\H,1.46 7782351,-2.0023835204,-2.2756104708\H,-4.5980086143,-0.0376669534,0.83 12039094\H,-1.6984154469,-2.0062458202,-2.761284206\H,-1.6363165567,-2 .1744946736,3.6708955177\C,-2.5037554295,-2.0011228335,4.3011218751\Cl ,-2.660064403,-0.2520808661,4.528140681\Cl,-3.9243926834,-2.6497601619 ,3.4666798792\Cl,-2.25292741,-2.8177622586,5.8460088258\\Version=ES64L -G16RevA.03\State=1-A\HF=-2614.9527989\RMSD=4.931e-09\RMSF=6.524e-06\D ipole=1.4286272,0.7880625,-1.4674803\Quadrupole=11.2067544,-11.5179266 ,0.3111722,9.5034169,2.6053929,-4.1042785\PG=C01 [X(C12H18Cl3N3O8)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 16 days 4 hours 5 minutes 20.0 seconds. Elapsed time: 1 days 0 hours 17 minutes 39.8 seconds. File lengths (MBytes): RWF= 865 Int= 0 D2E= 0 Chk= 88 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 17 09:33:44 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=1,70=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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------ TETXHB ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,2.9926856696,0.1246426424,0.7555823769 C,0,-0.756411934,-1.3462745769,-1.2437962559 C,0,-3.3423678997,0.8247855334,-0.3986906838 C,0,0.7654680831,-0.4798303159,0.5027115184 C,0,-0.3576779048,-0.7497274923,1.5220147626 C,0,-1.7051618016,-0.7005088879,0.8108649881 C,0,-1.9634211792,0.7176256416,0.2566395718 C,0,-0.8351332883,0.9660581203,-0.7559868997 C,0,0.5138222787,0.9329446309,-0.0441087567 C,0,1.672951804,1.4324232577,-0.8846283219 C,0,0.622053517,-1.5356445827,-0.6078759781 N,0,2.8976731149,1.1222287551,-0.1773009754 N,0,2.0319150895,-0.6162829552,1.1754670185 N,0,4.2664878934,-0.0680928696,1.2421184892 O,0,-1.7463761309,-1.6154862365,-0.2818867772 O,0,-0.911627158,-0.0474186021,-1.7600892737 O,0,-0.8986436989,-2.2282010249,-2.2771958502 O,0,-0.1929392219,-2.0002935476,2.155315513 O,0,-1.8761050767,1.6889781099,1.2726642912 O,0,1.5360545982,2.8278265853,-1.0301355009 O,0,1.6548621294,-1.4036881166,-1.5508600783 O,0,-4.3543594802,0.8572355855,0.5944130839 H,0,-3.5053485142,0.0171739039,-1.1097676166 H,0,-3.3982169962,1.7761160593,-0.9285211444 H,0,-0.335011697,0.0487342664,2.2669365103 H,0,-2.4994525492,-1.0071447003,1.4907412132 H,0,-0.9809797849,1.9152049479,-1.2687390138 H,0,0.4513671075,1.6124800347,0.8076835739 H,0,1.6758217203,0.9600654239,-1.8672774414 H,0,0.6384123723,-2.5280213524,-0.1521988141 H,0,3.7521615312,1.3811006965,-0.6390311104 H,0,4.2951948699,-0.6833548764,2.0374254815 H,0,4.8273502842,0.7596797644,1.3569550576 H,0,0.7428802892,-2.0556075014,2.3791167697 H,0,-2.7421640936,1.7193297969,1.6921783497 H,0,1.9167836997,3.0959659106,-1.8655146681 H,0,1.467782351,-2.0023835204,-2.2756104708 H,0,-4.5980086143,-0.0376669534,0.8312039094 H,0,-1.6984154469,-2.0062458202,-2.761284206 H,0,-1.6363165567,-2.1744946736,3.6708955177 C,0,-2.5037554295,-2.0011228335,4.3011218751 Cl,0,-2.660064403,-0.2520808661,4.528140681 Cl,0,-3.9243926834,-2.6497601619,3.4666798792 Cl,0,-2.25292741,-2.8177622586,5.8460088258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3691 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.2839 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3771 calculate D2E/DX2 analytically ! ! R4 R(2,11) 1.5298 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4063 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.366 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5305 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.4183 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0883 calculate D2E/DX2 analytically ! ! R11 R(3,24) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.5405 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.5357 calculate D2E/DX2 analytically ! ! R14 R(4,11) 1.5391 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.4405 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.5244 calculate D2E/DX2 analytically ! ! R17 R(5,18) 1.4114 calculate D2E/DX2 analytically ! ! R18 R(5,25) 1.0922 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.5443 calculate D2E/DX2 analytically ! ! R20 R(6,15) 1.4258 calculate D2E/DX2 analytically ! ! R21 R(6,26) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(7,8) 1.5363 calculate D2E/DX2 analytically ! ! R23 R(7,19) 1.4084 calculate D2E/DX2 analytically ! ! R24 R(8,9) 1.5256 calculate D2E/DX2 analytically ! ! R25 R(8,16) 1.4287 calculate D2E/DX2 analytically ! ! R26 R(8,27) 1.0886 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.5164 calculate D2E/DX2 analytically ! ! R28 R(9,28) 1.0914 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.4479 calculate D2E/DX2 analytically ! ! R30 R(10,20) 1.4096 calculate D2E/DX2 analytically ! ! R31 R(10,29) 1.0903 calculate D2E/DX2 analytically ! ! R32 R(11,21) 1.4048 calculate D2E/DX2 analytically ! ! R33 R(11,30) 1.0921 calculate D2E/DX2 analytically ! ! R34 R(12,31) 1.0052 calculate D2E/DX2 analytically ! ! R35 R(14,32) 1.0059 calculate D2E/DX2 analytically ! ! R36 R(14,33) 1.0065 calculate D2E/DX2 analytically ! ! R37 R(17,39) 0.9609 calculate D2E/DX2 analytically ! ! R38 R(18,34) 0.9638 calculate D2E/DX2 analytically ! ! R39 R(18,40) 2.1002 calculate D2E/DX2 analytically ! ! R40 R(19,35) 0.9628 calculate D2E/DX2 analytically ! ! R41 R(20,36) 0.9564 calculate D2E/DX2 analytically ! ! R42 R(21,37) 0.9585 calculate D2E/DX2 analytically ! ! R43 R(22,38) 0.9572 calculate D2E/DX2 analytically ! ! R44 R(40,41) 1.0861 calculate D2E/DX2 analytically ! ! R45 R(41,42) 1.7706 calculate D2E/DX2 analytically ! ! R46 R(41,43) 1.7707 calculate D2E/DX2 analytically ! ! R47 R(41,44) 1.7654 calculate D2E/DX2 analytically ! ! A1 A(12,1,13) 126.2565 calculate D2E/DX2 analytically ! ! A2 A(12,1,14) 114.0102 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 119.7278 calculate D2E/DX2 analytically ! ! A4 A(11,2,15) 109.0423 calculate D2E/DX2 analytically ! ! A5 A(11,2,16) 111.4928 calculate D2E/DX2 analytically ! ! A6 A(11,2,17) 109.1698 calculate D2E/DX2 analytically ! ! A7 A(15,2,16) 110.5007 calculate D2E/DX2 analytically ! ! A8 A(15,2,17) 108.6967 calculate D2E/DX2 analytically ! ! A9 A(16,2,17) 107.8828 calculate D2E/DX2 analytically ! ! A10 A(7,3,22) 110.1615 calculate D2E/DX2 analytically ! ! A11 A(7,3,23) 111.268 calculate D2E/DX2 analytically ! ! A12 A(7,3,24) 108.379 calculate D2E/DX2 analytically ! ! A13 A(22,3,23) 111.5698 calculate D2E/DX2 analytically ! ! A14 A(22,3,24) 106.4841 calculate D2E/DX2 analytically ! ! A15 A(23,3,24) 108.8019 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 106.0996 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 106.8175 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 108.3823 calculate D2E/DX2 analytically ! ! A19 A(9,4,11) 111.0324 calculate D2E/DX2 analytically ! ! A20 A(9,4,13) 113.4224 calculate D2E/DX2 analytically ! ! A21 A(11,4,13) 110.7287 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 109.2758 calculate D2E/DX2 analytically ! ! A23 A(4,5,18) 111.5316 calculate D2E/DX2 analytically ! ! A24 A(4,5,25) 107.942 calculate D2E/DX2 analytically ! ! A25 A(6,5,18) 109.9436 calculate D2E/DX2 analytically ! ! A26 A(6,5,25) 108.2344 calculate D2E/DX2 analytically ! ! A27 A(18,5,25) 109.8331 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.1748 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 111.2451 calculate D2E/DX2 analytically ! ! A30 A(5,6,26) 110.1332 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 108.0231 calculate D2E/DX2 analytically ! ! A32 A(7,6,26) 111.1282 calculate D2E/DX2 analytically ! ! A33 A(15,6,26) 106.0546 calculate D2E/DX2 analytically ! ! A34 A(3,7,6) 111.6311 calculate D2E/DX2 analytically ! ! A35 A(3,7,8) 111.6015 calculate D2E/DX2 analytically ! ! A36 A(3,7,19) 108.4496 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 105.2023 calculate D2E/DX2 analytically ! ! A38 A(6,7,19) 111.3507 calculate D2E/DX2 analytically ! ! A39 A(8,7,19) 108.5696 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 109.7736 calculate D2E/DX2 analytically ! ! A41 A(7,8,16) 108.0118 calculate D2E/DX2 analytically ! ! A42 A(7,8,27) 110.6749 calculate D2E/DX2 analytically ! ! A43 A(9,8,16) 111.0929 calculate D2E/DX2 analytically ! ! A44 A(9,8,27) 110.9263 calculate D2E/DX2 analytically ! ! A45 A(16,8,27) 106.2772 calculate D2E/DX2 analytically ! ! A46 A(4,9,8) 109.3301 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 112.0324 calculate D2E/DX2 analytically ! ! A48 A(4,9,28) 107.7139 calculate D2E/DX2 analytically ! ! A49 A(8,9,10) 114.2101 calculate D2E/DX2 analytically ! ! A50 A(8,9,28) 107.4607 calculate D2E/DX2 analytically ! ! A51 A(10,9,28) 105.7383 calculate D2E/DX2 analytically ! ! A52 A(9,10,12) 107.7712 calculate D2E/DX2 analytically ! ! A53 A(9,10,20) 108.0011 calculate D2E/DX2 analytically ! ! A54 A(9,10,29) 111.0307 calculate D2E/DX2 analytically ! ! A55 A(12,10,20) 110.16 calculate D2E/DX2 analytically ! ! A56 A(12,10,29) 110.1966 calculate D2E/DX2 analytically ! ! A57 A(20,10,29) 109.6389 calculate D2E/DX2 analytically ! ! A58 A(2,11,4) 107.3974 calculate D2E/DX2 analytically ! ! A59 A(2,11,21) 111.8273 calculate D2E/DX2 analytically ! ! A60 A(2,11,30) 107.4224 calculate D2E/DX2 analytically ! ! A61 A(4,11,21) 110.5757 calculate D2E/DX2 analytically ! ! A62 A(4,11,30) 108.7162 calculate D2E/DX2 analytically ! ! A63 A(21,11,30) 110.7586 calculate D2E/DX2 analytically ! ! A64 A(1,12,10) 123.2066 calculate D2E/DX2 analytically ! ! A65 A(1,12,31) 116.2095 calculate D2E/DX2 analytically ! ! A66 A(10,12,31) 116.0705 calculate D2E/DX2 analytically ! ! A67 A(1,13,4) 116.7758 calculate D2E/DX2 analytically ! ! A68 A(1,14,32) 113.0372 calculate D2E/DX2 analytically ! ! A69 A(1,14,33) 116.146 calculate D2E/DX2 analytically ! ! A70 A(32,14,33) 113.3867 calculate D2E/DX2 analytically ! ! A71 A(2,15,6) 112.3965 calculate D2E/DX2 analytically ! ! A72 A(2,16,8) 113.0317 calculate D2E/DX2 analytically ! ! A73 A(2,17,39) 108.5825 calculate D2E/DX2 analytically ! ! A74 A(5,18,34) 105.5674 calculate D2E/DX2 analytically ! ! A75 A(5,18,40) 108.4863 calculate D2E/DX2 analytically ! ! A76 A(34,18,40) 119.6689 calculate D2E/DX2 analytically ! ! A77 A(7,19,35) 106.2792 calculate D2E/DX2 analytically ! ! A78 A(10,20,36) 109.2101 calculate D2E/DX2 analytically ! ! A79 A(11,21,37) 107.7826 calculate D2E/DX2 analytically ! ! A80 A(3,22,38) 109.4784 calculate D2E/DX2 analytically ! ! A81 A(40,41,42) 107.6124 calculate D2E/DX2 analytically ! ! A82 A(40,41,43) 107.9899 calculate D2E/DX2 analytically ! ! A83 A(40,41,44) 108.6911 calculate D2E/DX2 analytically ! ! A84 A(42,41,43) 110.5763 calculate D2E/DX2 analytically ! ! A85 A(42,41,44) 110.9341 calculate D2E/DX2 analytically ! ! A86 A(43,41,44) 110.9126 calculate D2E/DX2 analytically ! ! A87 L(18,40,41,3,-1) 163.4274 calculate D2E/DX2 analytically ! ! A88 L(18,40,41,3,-2) 185.3922 calculate D2E/DX2 analytically ! ! D1 D(13,1,12,10) -3.4659 calculate D2E/DX2 analytically ! ! D2 D(13,1,12,31) -158.6488 calculate D2E/DX2 analytically ! ! D3 D(14,1,12,10) 175.6744 calculate D2E/DX2 analytically ! ! D4 D(14,1,12,31) 20.4915 calculate D2E/DX2 analytically ! ! D5 D(12,1,13,4) 6.9169 calculate D2E/DX2 analytically ! ! D6 D(14,1,13,4) -172.1788 calculate D2E/DX2 analytically ! ! D7 D(12,1,14,32) 169.717 calculate D2E/DX2 analytically ! ! D8 D(12,1,14,33) 36.1464 calculate D2E/DX2 analytically ! ! D9 D(13,1,14,32) -11.0813 calculate D2E/DX2 analytically ! ! D10 D(13,1,14,33) -144.6519 calculate D2E/DX2 analytically ! ! D11 D(15,2,11,4) -64.0867 calculate D2E/DX2 analytically ! ! D12 D(15,2,11,21) 174.4312 calculate D2E/DX2 analytically ! ! D13 D(15,2,11,30) 52.7057 calculate D2E/DX2 analytically ! ! D14 D(16,2,11,4) 58.1956 calculate D2E/DX2 analytically ! ! D15 D(16,2,11,21) -63.2866 calculate D2E/DX2 analytically ! ! D16 D(16,2,11,30) 174.988 calculate D2E/DX2 analytically ! ! D17 D(17,2,11,4) 177.2922 calculate D2E/DX2 analytically ! ! D18 D(17,2,11,21) 55.81 calculate D2E/DX2 analytically ! ! D19 D(17,2,11,30) -65.9154 calculate D2E/DX2 analytically ! ! D20 D(11,2,15,6) 63.5344 calculate D2E/DX2 analytically ! ! D21 D(16,2,15,6) -59.3437 calculate D2E/DX2 analytically ! ! D22 D(17,2,15,6) -177.549 calculate D2E/DX2 analytically ! ! D23 D(11,2,16,8) -62.4604 calculate D2E/DX2 analytically ! ! D24 D(15,2,16,8) 58.9783 calculate D2E/DX2 analytically ! ! D25 D(17,2,16,8) 177.68 calculate D2E/DX2 analytically ! ! D26 D(11,2,17,39) -170.6329 calculate D2E/DX2 analytically ! ! D27 D(15,2,17,39) 70.5305 calculate D2E/DX2 analytically ! ! D28 D(16,2,17,39) -49.3171 calculate D2E/DX2 analytically ! ! D29 D(22,3,7,6) 74.1715 calculate D2E/DX2 analytically ! ! D30 D(22,3,7,8) -168.4142 calculate D2E/DX2 analytically ! ! D31 D(22,3,7,19) -48.8652 calculate D2E/DX2 analytically ! ! D32 D(23,3,7,6) -50.1038 calculate D2E/DX2 analytically ! ! D33 D(23,3,7,8) 67.3105 calculate D2E/DX2 analytically ! ! D34 D(23,3,7,19) -173.1404 calculate D2E/DX2 analytically ! ! D35 D(24,3,7,6) -169.6922 calculate D2E/DX2 analytically ! ! D36 D(24,3,7,8) -52.2779 calculate D2E/DX2 analytically ! ! D37 D(24,3,7,19) 67.2712 calculate D2E/DX2 analytically ! ! D38 D(7,3,22,38) -86.3088 calculate D2E/DX2 analytically ! ! D39 D(23,3,22,38) 37.7922 calculate D2E/DX2 analytically ! ! D40 D(24,3,22,38) 156.3732 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,6) 61.5387 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,18) -176.6959 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,25) -55.9565 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,6) -56.9819 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,18) 64.7836 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,25) -174.4771 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,6) -176.3278 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,18) -54.5624 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,25) 66.177 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,8) -62.1251 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) 170.2293 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,28) 54.3525 calculate D2E/DX2 analytically ! ! D53 D(11,4,9,8) 53.5719 calculate D2E/DX2 analytically ! ! D54 D(11,4,9,10) -74.0738 calculate D2E/DX2 analytically ! ! D55 D(11,4,9,28) 170.0494 calculate D2E/DX2 analytically ! ! D56 D(13,4,9,8) 179.0106 calculate D2E/DX2 analytically ! ! D57 D(13,4,9,10) 51.3649 calculate D2E/DX2 analytically ! ! D58 D(13,4,9,28) -64.5119 calculate D2E/DX2 analytically ! ! D59 D(5,4,11,2) 60.7228 calculate D2E/DX2 analytically ! ! D60 D(5,4,11,21) -177.0142 calculate D2E/DX2 analytically ! ! D61 D(5,4,11,30) -55.2179 calculate D2E/DX2 analytically ! ! D62 D(9,4,11,2) -54.5289 calculate D2E/DX2 analytically ! ! D63 D(9,4,11,21) 67.7341 calculate D2E/DX2 analytically ! ! D64 D(9,4,11,30) -170.4697 calculate D2E/DX2 analytically ! ! D65 D(13,4,11,2) 178.5387 calculate D2E/DX2 analytically ! ! D66 D(13,4,11,21) -59.1983 calculate D2E/DX2 analytically ! ! D67 D(13,4,11,30) 62.598 calculate D2E/DX2 analytically ! ! D68 D(5,4,13,1) -148.3229 calculate D2E/DX2 analytically ! ! D69 D(9,4,13,1) -30.7796 calculate D2E/DX2 analytically ! ! D70 D(11,4,13,1) 94.8215 calculate D2E/DX2 analytically ! ! D71 D(4,5,6,7) -63.8665 calculate D2E/DX2 analytically ! ! D72 D(4,5,6,15) 55.9028 calculate D2E/DX2 analytically ! ! D73 D(4,5,6,26) 173.1969 calculate D2E/DX2 analytically ! ! D74 D(18,5,6,7) 173.4148 calculate D2E/DX2 analytically ! ! D75 D(18,5,6,15) -66.8159 calculate D2E/DX2 analytically ! ! D76 D(18,5,6,26) 50.4782 calculate D2E/DX2 analytically ! ! D77 D(25,5,6,7) 53.4444 calculate D2E/DX2 analytically ! ! D78 D(25,5,6,15) 173.2138 calculate D2E/DX2 analytically ! ! D79 D(25,5,6,26) -69.4921 calculate D2E/DX2 analytically ! ! D80 D(4,5,18,34) 44.1745 calculate D2E/DX2 analytically ! ! D81 D(4,5,18,40) 173.5897 calculate D2E/DX2 analytically ! ! D82 D(6,5,18,34) 165.5528 calculate D2E/DX2 analytically ! ! D83 D(6,5,18,40) -65.032 calculate D2E/DX2 analytically ! ! D84 D(25,5,18,34) -75.4524 calculate D2E/DX2 analytically ! ! D85 D(25,5,18,40) 53.9628 calculate D2E/DX2 analytically ! ! D86 D(5,6,7,3) -176.9102 calculate D2E/DX2 analytically ! ! D87 D(5,6,7,8) 61.8809 calculate D2E/DX2 analytically ! ! D88 D(5,6,7,19) -55.5413 calculate D2E/DX2 analytically ! ! D89 D(15,6,7,3) 61.387 calculate D2E/DX2 analytically ! ! D90 D(15,6,7,8) -59.8219 calculate D2E/DX2 analytically ! ! D91 D(15,6,7,19) -177.2441 calculate D2E/DX2 analytically ! ! D92 D(26,6,7,3) -54.5584 calculate D2E/DX2 analytically ! ! D93 D(26,6,7,8) -175.7673 calculate D2E/DX2 analytically ! ! D94 D(26,6,7,19) 66.8105 calculate D2E/DX2 analytically ! ! D95 D(5,6,15,2) -59.68 calculate D2E/DX2 analytically ! ! D96 D(7,6,15,2) 61.3591 calculate D2E/DX2 analytically ! ! D97 D(26,6,15,2) -179.427 calculate D2E/DX2 analytically ! ! D98 D(3,7,8,9) 176.6029 calculate D2E/DX2 analytically ! ! D99 D(3,7,8,16) -62.13 calculate D2E/DX2 analytically ! ! D100 D(3,7,8,27) 53.8282 calculate D2E/DX2 analytically ! ! D101 D(6,7,8,9) -62.1689 calculate D2E/DX2 analytically ! ! D102 D(6,7,8,16) 59.0982 calculate D2E/DX2 analytically ! ! D103 D(6,7,8,27) 175.0564 calculate D2E/DX2 analytically ! ! D104 D(19,7,8,9) 57.1248 calculate D2E/DX2 analytically ! ! D105 D(19,7,8,16) 178.392 calculate D2E/DX2 analytically ! ! D106 D(19,7,8,27) -65.6498 calculate D2E/DX2 analytically ! ! D107 D(3,7,19,35) 38.2787 calculate D2E/DX2 analytically ! ! D108 D(6,7,19,35) -84.9272 calculate D2E/DX2 analytically ! ! D109 D(8,7,19,35) 159.7109 calculate D2E/DX2 analytically ! ! D110 D(7,8,9,4) 65.0121 calculate D2E/DX2 analytically ! ! D111 D(7,8,9,10) -168.5749 calculate D2E/DX2 analytically ! ! D112 D(7,8,9,28) -51.626 calculate D2E/DX2 analytically ! ! D113 D(16,8,9,4) -54.3846 calculate D2E/DX2 analytically ! ! D114 D(16,8,9,10) 72.0284 calculate D2E/DX2 analytically ! ! D115 D(16,8,9,28) -171.0227 calculate D2E/DX2 analytically ! ! D116 D(27,8,9,4) -172.362 calculate D2E/DX2 analytically ! ! D117 D(27,8,9,10) -45.949 calculate D2E/DX2 analytically ! ! D118 D(27,8,9,28) 70.9999 calculate D2E/DX2 analytically ! ! D119 D(7,8,16,2) -60.4775 calculate D2E/DX2 analytically ! ! D120 D(9,8,16,2) 59.9669 calculate D2E/DX2 analytically ! ! D121 D(27,8,16,2) -179.2741 calculate D2E/DX2 analytically ! ! D122 D(4,9,10,12) -45.0044 calculate D2E/DX2 analytically ! ! D123 D(4,9,10,20) -163.9963 calculate D2E/DX2 analytically ! ! D124 D(4,9,10,29) 75.7691 calculate D2E/DX2 analytically ! ! D125 D(8,9,10,12) -169.9977 calculate D2E/DX2 analytically ! ! D126 D(8,9,10,20) 71.0104 calculate D2E/DX2 analytically ! ! D127 D(8,9,10,29) -49.2243 calculate D2E/DX2 analytically ! ! D128 D(28,9,10,12) 72.0647 calculate D2E/DX2 analytically ! ! D129 D(28,9,10,20) -46.9273 calculate D2E/DX2 analytically ! ! D130 D(28,9,10,29) -167.1619 calculate D2E/DX2 analytically ! ! D131 D(9,10,12,1) 23.3031 calculate D2E/DX2 analytically ! ! D132 D(9,10,12,31) 178.5175 calculate D2E/DX2 analytically ! ! D133 D(20,10,12,1) 140.908 calculate D2E/DX2 analytically ! ! D134 D(20,10,12,31) -63.8775 calculate D2E/DX2 analytically ! ! D135 D(29,10,12,1) -97.9918 calculate D2E/DX2 analytically ! ! D136 D(29,10,12,31) 57.2227 calculate D2E/DX2 analytically ! ! D137 D(9,10,20,36) -150.1685 calculate D2E/DX2 analytically ! ! D138 D(12,10,20,36) 92.3689 calculate D2E/DX2 analytically ! ! D139 D(29,10,20,36) -29.0641 calculate D2E/DX2 analytically ! ! D140 D(2,11,21,37) -53.4503 calculate D2E/DX2 analytically ! ! D141 D(4,11,21,37) -173.0798 calculate D2E/DX2 analytically ! ! D142 D(30,11,21,37) 66.3344 calculate D2E/DX2 analytically ! ! D143 D(5,18,41,42) -26.7028 calculate D2E/DX2 analytically ! ! D144 D(5,18,41,43) 87.601 calculate D2E/DX2 analytically ! ! D145 D(5,18,41,44) -146.813 calculate D2E/DX2 analytically ! ! D146 D(34,18,41,42) 91.9969 calculate D2E/DX2 analytically ! ! D147 D(34,18,41,43) -153.6993 calculate D2E/DX2 analytically ! ! D148 D(34,18,41,44) -28.1133 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 2.992686 0.124643 0.755582 2 6 0 -0.756412 -1.346275 -1.243796 3 6 0 -3.342368 0.824786 -0.398691 4 6 0 0.765468 -0.479830 0.502712 5 6 0 -0.357678 -0.749727 1.522015 6 6 0 -1.705162 -0.700509 0.810865 7 6 0 -1.963421 0.717626 0.256640 8 6 0 -0.835133 0.966058 -0.755987 9 6 0 0.513822 0.932945 -0.044109 10 6 0 1.672952 1.432423 -0.884628 11 6 0 0.622054 -1.535645 -0.607876 12 7 0 2.897673 1.122229 -0.177301 13 7 0 2.031915 -0.616283 1.175467 14 7 0 4.266488 -0.068093 1.242118 15 8 0 -1.746376 -1.615486 -0.281887 16 8 0 -0.911627 -0.047419 -1.760089 17 8 0 -0.898644 -2.228201 -2.277196 18 8 0 -0.192939 -2.000294 2.155316 19 8 0 -1.876105 1.688978 1.272664 20 8 0 1.536055 2.827827 -1.030136 21 8 0 1.654862 -1.403688 -1.550860 22 8 0 -4.354359 0.857236 0.594413 23 1 0 -3.505349 0.017174 -1.109768 24 1 0 -3.398217 1.776116 -0.928521 25 1 0 -0.335012 0.048734 2.266937 26 1 0 -2.499453 -1.007145 1.490741 27 1 0 -0.980980 1.915205 -1.268739 28 1 0 0.451367 1.612480 0.807684 29 1 0 1.675822 0.960065 -1.867277 30 1 0 0.638412 -2.528021 -0.152199 31 1 0 3.752162 1.381101 -0.639031 32 1 0 4.295195 -0.683355 2.037425 33 1 0 4.827350 0.759680 1.356955 34 1 0 0.742880 -2.055608 2.379117 35 1 0 -2.742164 1.719330 1.692178 36 1 0 1.916784 3.095966 -1.865515 37 1 0 1.467782 -2.002384 -2.275610 38 1 0 -4.598009 -0.037667 0.831204 39 1 0 -1.698415 -2.006246 -2.761284 40 1 0 -1.636317 -2.174495 3.670896 41 6 0 -2.503755 -2.001123 4.301122 42 17 0 -2.660064 -0.252081 4.528141 43 17 0 -3.924393 -2.649760 3.466680 44 17 0 -2.252927 -2.817762 5.846009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.496315 0.000000 3 C 6.477303 3.480643 0.000000 4 C 2.321601 2.473284 4.403279 0.000000 5 C 3.546389 2.857371 3.882857 1.540546 0.000000 6 C 4.770084 2.353460 2.543618 2.499534 1.524424 7 C 5.016330 2.822740 1.530502 2.990199 2.516488 8 C 4.200598 2.364537 2.536502 2.497367 2.891570 9 C 2.727200 2.871861 3.873968 1.535666 2.458382 10 C 2.478362 3.708365 5.075312 2.530801 3.831079 11 C 3.199292 1.529844 4.618661 1.539063 2.472645 12 N 1.369115 4.536878 6.251048 2.752328 4.121796 13 N 1.283882 3.763043 5.782523 1.440523 2.418276 14 N 1.377112 5.748308 7.834805 3.601859 4.682508 15 O 5.153940 1.406333 2.918177 2.866125 2.435587 16 O 4.647781 1.406299 2.919357 2.849543 3.401809 17 O 5.465900 1.365994 4.338352 3.681569 4.112485 18 O 4.077108 3.507022 4.941955 2.441609 1.411426 19 O 5.140004 4.098664 2.385410 3.503493 2.883588 20 O 3.552149 4.766988 5.311299 3.726126 4.785247 21 O 3.073311 2.431425 5.591592 2.421093 3.731024 22 O 7.385238 4.602140 1.418251 5.292333 4.406386 23 H 6.761326 3.071418 1.088315 4.592056 4.173996 24 H 6.812283 4.102177 1.090353 4.947120 4.650795 25 H 3.655615 3.801167 4.092923 2.145443 1.092229 26 H 5.655527 3.260505 2.763409 3.451662 2.157415 27 H 4.805622 3.269297 2.742654 3.453160 3.908795 28 H 2.945280 3.797569 4.058106 2.137623 2.597084 29 H 3.051468 3.409354 5.230418 2.918714 4.306485 30 H 3.661051 2.129236 5.210440 2.154098 2.637710 31 H 2.024954 5.303918 7.120365 3.699592 5.108946 32 H 1.998127 6.060083 8.157298 3.854315 4.681803 33 H 2.032465 6.509789 8.356484 4.331859 5.402784 34 H 3.528594 3.984536 5.718578 2.450404 1.910805 35 H 6.025673 4.686266 2.352060 4.307507 3.436710 36 H 4.105664 5.221686 5.913418 4.440759 5.606950 37 H 4.004710 2.538141 5.886702 3.245071 4.395840 38 H 7.592806 4.558064 1.957830 5.391688 4.354843 39 H 6.238226 1.904128 4.037223 4.365127 4.660801 40 H 5.934033 5.061065 5.335525 4.321787 2.877945 41 C 6.877543 5.850483 5.547726 5.237373 3.727610 42 Cl 6.806445 6.175468 5.089091 5.290579 3.819087 43 Cl 7.930532 5.824411 5.229944 5.957222 4.484785 44 Cl 7.879508 7.393928 7.311040 6.567150 5.154189 6 7 8 9 10 6 C 0.000000 7 C 1.544335 0.000000 8 C 2.447329 1.536283 0.000000 9 C 2.884968 2.504705 1.525630 0.000000 10 C 4.340017 3.877710 2.554317 1.516421 0.000000 11 C 2.850651 3.536848 2.898939 2.534459 3.160760 12 N 5.048260 4.897167 3.780623 2.395060 1.447921 13 N 3.755765 4.311179 3.801879 2.488388 2.927464 14 N 6.020509 6.356122 5.575700 4.091327 3.674375 15 O 1.425829 2.404273 2.778400 3.414606 4.620049 16 O 2.768760 2.399741 1.428708 2.436721 3.104257 17 O 3.538423 4.028892 3.538559 4.120022 4.685351 18 O 2.404954 3.758545 4.205632 3.733747 4.950389 19 O 2.439698 1.408352 2.391999 2.831471 4.161194 20 O 5.132633 4.284282 3.027189 2.368076 1.409632 21 O 4.166769 4.567166 3.528115 3.005349 2.913369 22 O 3.080855 2.418712 3.770991 4.910462 6.232727 23 H 2.728474 2.176061 2.855800 4.257699 5.372933 24 H 3.467791 2.140945 2.693578 4.098436 5.082992 25 H 2.135140 2.672158 3.198386 2.615966 3.984830 26 H 1.089566 2.187503 3.422174 3.898658 5.385428 27 H 3.419233 2.173975 1.088607 2.167715 2.724697 28 H 3.162364 2.633556 2.125561 1.091430 2.094901 29 H 4.621797 4.220650 2.745887 2.162157 1.090289 30 H 3.124041 4.179822 3.839855 3.464894 4.158347 31 H 6.018112 5.823256 4.607517 3.322893 2.094293 32 H 6.124461 6.656142 6.069924 4.609120 4.459941 33 H 6.715957 6.879465 6.047383 4.538670 3.927787 34 H 3.207587 4.418122 4.631357 3.854340 4.866562 35 H 2.776276 1.915887 3.193383 3.772869 5.120107 36 H 5.890222 5.021557 3.652479 3.156657 1.946527 37 H 4.613977 5.058053 4.052693 3.808647 3.711445 38 H 2.967884 2.800293 4.205457 5.276275 6.665598 39 H 3.803320 4.074011 3.687962 4.573388 5.168404 40 H 3.218252 4.486480 5.486552 5.299107 6.686846 41 C 3.809362 4.903202 6.096131 6.049426 7.491737 42 Cl 3.864074 4.435241 5.721559 5.690633 7.135170 43 Cl 3.972143 5.048669 6.359920 6.697698 8.180976 44 Cl 5.489579 6.619957 7.740399 7.511071 8.875702 11 12 13 14 15 11 C 0.000000 12 N 3.525355 0.000000 13 N 2.452192 2.366842 0.000000 14 N 4.342590 2.303317 2.301797 0.000000 15 O 2.392092 5.391958 4.171064 6.393086 0.000000 16 O 2.427877 4.287664 4.195895 5.985529 2.311001 17 O 2.361945 5.481511 4.807009 6.612883 2.252849 18 O 2.918105 4.974247 2.797421 4.945080 2.915681 19 O 4.491706 5.021211 4.538314 6.389028 3.654168 20 O 4.478123 2.343159 4.119763 4.583094 5.574698 21 O 1.404751 3.132331 2.862697 4.050325 3.636423 22 O 5.651200 7.297790 6.579771 8.694525 3.699166 23 H 4.438309 6.564246 6.023691 8.120350 2.538691 24 H 5.218539 6.374177 6.295766 8.176826 3.827490 25 H 3.419178 4.192486 2.689962 4.715686 3.355306 26 H 3.798329 6.037016 4.559108 6.835319 2.019756 27 H 3.861971 4.106580 4.632506 6.146039 3.745062 28 H 3.455956 2.682341 2.756951 4.191444 4.054258 29 H 2.987489 2.091707 3.445282 4.175764 4.567096 30 H 1.092118 4.292926 2.712801 4.599815 2.556708 31 H 4.278545 1.005167 3.200186 2.429695 6.272241 32 H 4.606081 3.180914 2.422789 1.005925 6.538246 33 H 5.178185 2.491794 3.121005 1.006460 7.179213 34 H 3.034318 4.612705 2.276409 4.202236 3.670292 35 H 5.215656 5.971536 5.339842 7.246974 4.001190 36 H 4.970895 2.776301 4.800168 5.018940 6.174496 37 H 1.927288 4.026250 3.761576 4.893736 3.802031 38 H 5.618179 7.651646 6.664023 8.874068 3.443878 39 H 3.200501 6.130934 5.598694 7.440682 2.510459 40 H 4.880190 6.799564 4.702245 6.721532 3.993631 41 C 5.838288 7.680301 5.679772 7.676607 4.661149 42 Cl 6.228844 7.410692 5.778212 7.668697 5.082329 43 Cl 6.205919 8.605061 6.697932 8.871539 4.457043 44 Cl 7.180666 8.850564 6.709720 8.441520 6.265235 16 17 18 19 20 16 O 0.000000 17 O 2.241290 0.000000 18 O 4.434031 4.494120 0.000000 19 O 3.625312 5.375986 4.150042 0.000000 20 O 3.845909 5.748594 6.037157 4.271147 0.000000 21 O 2.910346 2.779888 4.184023 5.477646 4.265089 22 O 4.267843 5.450507 5.283872 2.700660 6.420231 23 H 2.674786 3.633113 5.069812 3.335468 5.772509 24 H 3.193730 4.909312 5.834820 2.677617 5.046133 25 H 4.069234 5.113830 2.056978 2.460477 4.700524 26 H 3.743015 4.272109 2.597693 2.775824 6.111231 27 H 2.024383 4.265159 5.260826 2.703915 2.687987 28 H 3.347607 5.107822 3.909396 2.374697 2.455849 29 H 2.778742 4.118367 5.332659 4.796533 2.051554 30 H 3.337862 2.639706 2.508837 5.112349 5.501058 31 H 5.004834 6.110698 5.899663 5.952038 2.675277 32 H 6.475842 6.926649 4.678843 6.655657 5.417673 33 H 6.580519 7.410904 5.784301 6.768088 4.561585 34 H 4.889094 4.940206 0.963797 4.701621 6.008332 35 H 4.288405 5.893853 4.533061 0.962794 5.190656 36 H 4.229880 6.036793 6.825677 5.119940 0.956406 37 H 3.122377 2.377177 4.731924 6.115389 4.988667 38 H 4.506030 5.305270 5.000981 3.253452 7.021565 39 H 2.336329 0.960854 5.141930 5.473481 6.068519 40 H 5.877518 5.993900 2.100159 4.553618 7.562199 41 C 6.564306 6.775117 3.153467 4.814805 8.249917 42 Cl 6.529989 7.302072 3.843599 3.870456 7.614964 43 Cl 6.570240 6.505765 4.008145 5.275778 8.946608 44 Cl 8.205280 8.256399 4.305000 6.431810 9.670079 21 22 23 24 25 21 O 0.000000 22 O 6.769396 0.000000 23 H 5.370399 2.081047 0.000000 24 H 6.002672 2.019376 1.771498 0.000000 25 H 4.543644 4.427885 4.631864 4.751634 0.000000 26 H 5.164002 2.778488 2.970472 3.795675 2.530250 27 H 4.247624 3.996289 3.162314 2.445021 4.049937 28 H 4.013527 4.869383 4.677309 4.226166 2.278840 29 H 2.384930 6.514106 5.320469 5.224277 4.686758 30 H 2.062413 6.078253 4.956381 5.951693 3.665984 31 H 3.603491 8.216538 7.399550 7.167130 5.188914 32 H 4.512874 8.903398 8.440619 8.604326 4.693340 33 H 4.816662 9.213836 8.721806 8.597471 5.289942 34 H 4.086738 6.136096 5.875048 6.539974 2.367000 35 H 6.293201 2.132480 3.366108 2.702165 2.985903 36 H 4.518240 7.098619 6.280894 5.556005 5.606546 37 H 0.958487 7.093081 5.492707 6.306319 5.300178 38 H 6.829249 0.957228 2.228067 2.797488 4.499104 39 H 3.615615 5.149201 3.175963 4.533719 5.600430 40 H 6.220348 5.103321 5.581347 6.313973 2.933810 41 C 7.203938 5.033353 5.861266 6.512815 3.611547 42 Cl 7.543145 4.424413 5.707277 5.868016 3.257208 43 Cl 7.606345 4.553439 5.313380 6.259635 4.648108 44 Cl 8.484344 6.745434 7.615001 8.264966 4.970409 26 27 28 29 30 26 H 0.000000 27 H 4.296582 0.000000 28 H 4.004540 2.540628 0.000000 29 H 5.707812 2.886024 3.013362 0.000000 30 H 3.854674 4.859151 4.254423 4.022992 0.000000 31 H 7.022985 4.804625 3.611338 2.448887 5.021322 32 H 6.824290 6.746944 4.643074 4.980828 4.644277 33 H 7.538011 6.478133 4.492015 4.513088 5.534774 34 H 3.521535 5.660910 4.001156 5.291174 2.577139 35 H 2.744658 3.450677 3.315477 5.724055 5.733238 36 H 6.899501 3.185494 3.390305 2.149450 6.016554 37 H 5.560113 4.728396 4.858708 2.997686 2.339450 38 H 2.403916 4.615882 5.312225 6.902045 5.881246 39 H 4.440674 4.256781 5.518539 4.580800 3.541234 40 H 2.619310 6.446324 5.186288 7.174057 4.462670 41 C 2.980981 6.977092 5.830522 8.017896 5.475665 42 Cl 3.133961 6.412509 5.196094 7.821162 6.161610 43 Cl 2.938192 7.206024 6.662149 8.534890 5.824972 44 Cl 4.723078 8.639356 7.233601 9.444672 6.665005 31 32 33 34 35 31 H 0.000000 32 H 3.423490 0.000000 33 H 2.350778 1.681838 0.000000 34 H 5.475030 3.823450 5.064934 0.000000 35 H 6.908343 7.444227 7.637464 5.183394 0.000000 36 H 2.795288 5.930687 4.930917 6.777437 6.021470 37 H 4.398266 5.323192 5.666677 4.711136 6.878819 38 H 8.596501 8.997830 9.473625 5.915506 2.696752 39 H 6.759206 7.791086 8.197308 5.690877 5.899377 40 H 7.762308 6.330446 7.466103 2.709872 4.505562 41 C 8.659160 7.286052 8.368707 3.773290 4.550296 42 Cl 8.395450 7.400357 8.193989 4.410334 3.454835 43 Cl 9.593445 8.571531 9.626434 4.829001 4.861632 44 Cl 9.785054 7.870128 9.114825 4.644899 6.170807 36 37 38 39 40 36 H 0.000000 37 H 5.134486 0.000000 38 H 7.715858 7.092688 0.000000 39 H 6.317011 3.203233 5.018856 0.000000 40 H 8.429360 6.710141 4.626176 6.434679 0.000000 41 C 9.140508 7.682872 4.503486 7.108177 1.086137 42 Cl 8.546098 8.148233 4.179586 7.558940 2.340642 43 Cl 9.775736 7.903705 3.771276 6.645045 2.345820 44 Cl 10.574794 8.970464 6.194885 8.663229 2.350557 41 42 43 44 41 C 0.000000 42 Cl 1.770626 0.000000 43 Cl 1.770659 2.911029 0.000000 44 Cl 1.765358 2.912947 2.912598 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 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 -2.870936 -2.512834 -0.282663 2 6 0 -1.406820 1.271101 1.655129 3 6 0 0.144139 3.197062 -0.794375 4 6 0 -1.432499 -0.775145 0.266119 5 6 0 0.084696 -0.586263 0.077111 6 6 0 0.431799 0.889542 0.236446 7 6 0 -0.243661 1.718844 -0.877547 8 6 0 -1.752618 1.517501 -0.670972 9 6 0 -2.105289 0.043477 -0.845404 10 6 0 -3.593527 -0.233535 -0.934534 11 6 0 -1.781678 -0.212106 1.655283 12 7 0 -3.781640 -1.667086 -0.856950 13 7 0 -1.726893 -2.183624 0.198106 14 7 0 -3.282458 -3.825880 -0.227904 15 8 0 -0.015100 1.392616 1.493500 16 8 0 -2.083493 1.973461 0.641975 17 8 0 -1.758181 1.822679 2.854398 18 8 0 0.821806 -1.356759 1.001843 19 8 0 0.102086 1.238581 -2.155539 20 8 0 -4.053090 0.250259 -2.176230 21 8 0 -3.143730 -0.406563 1.938699 22 8 0 1.475541 3.379404 -1.247758 23 1 0 0.008003 3.584803 0.213372 24 1 0 -0.494624 3.758960 -1.476374 25 1 0 0.337075 -0.888658 -0.941627 26 1 0 1.513000 1.023838 0.225303 27 1 0 -2.321240 2.137711 -1.361678 28 1 0 -1.685774 -0.283046 -1.798614 29 1 0 -4.132691 0.261146 -0.126250 30 1 0 -1.156516 -0.707306 2.401386 31 1 0 -4.733319 -1.989695 -0.881239 32 1 0 -2.547687 -4.457773 0.041737 33 1 0 -3.824369 -4.153805 -1.010054 34 1 0 0.398381 -2.222493 1.012808 35 1 0 0.939337 1.655865 -2.383261 36 1 0 -4.966720 0.519732 -2.090344 37 1 0 -3.340690 0.051463 2.757305 38 1 0 2.082437 3.236757 -0.521387 39 1 0 -1.657059 2.776299 2.794191 40 1 0 2.860499 -1.202650 0.521584 41 6 0 3.800540 -0.882166 0.081919 42 17 0 3.501395 -0.535491 -1.628475 43 17 0 4.330660 0.579204 0.929623 44 17 0 4.982493 -2.180613 0.264982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509188 0.1155081 0.1018416 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3379.7217912886 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 = 3379.6767026870 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= 44. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69016 LenP2D= 141474. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 7.74D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 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= 26373675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2962 2881. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2965 2898. Error on total polarization charges = 0.01175 SCF Done: E(RwB97XD) = -2614.95279888 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1091 NBasis= 1091 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 1091 NOA= 113 NOB= 113 NVA= 978 NVB= 978 **** Warning!!: The largest alpha MO coefficient is 0.35861902D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69016 LenP2D= 141474. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 5 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 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= 4.7113, EpsInf= 2.0906) 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=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.11D-13 1.00D-09 XBig12= 8.59D+01 2.12D+00. AX will form 80 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.11D-13 1.00D-09 XBig12= 9.00D+00 2.54D-01. 132 vectors produced by pass 2 Test12= 1.11D-13 1.00D-09 XBig12= 2.77D-01 6.00D-02. 132 vectors produced by pass 3 Test12= 1.11D-13 1.00D-09 XBig12= 6.74D-03 7.40D-03. 132 vectors produced by pass 4 Test12= 1.11D-13 1.00D-09 XBig12= 1.06D-04 1.56D-03. 132 vectors produced by pass 5 Test12= 1.11D-13 1.00D-09 XBig12= 1.31D-06 2.33D-04. 132 vectors produced by pass 6 Test12= 1.11D-13 1.00D-09 XBig12= 1.50D-08 1.15D-05. 76 vectors produced by pass 7 Test12= 1.11D-13 1.00D-09 XBig12= 1.34D-10 7.32D-07. 8 vectors produced by pass 8 Test12= 1.11D-13 1.00D-09 XBig12= 1.17D-12 6.48D-08. 3 vectors produced by pass 9 Test12= 1.11D-13 1.00D-09 XBig12= 1.83D-14 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1014 with 135 vectors. Isotropic polarizability for W= 0.000000 268.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.71743-101.71718-101.71599 -19.28094 -19.27804 Alpha occ. eigenvalues -- -19.27582 -19.26895 -19.26385 -19.26197 -19.26069 Alpha occ. eigenvalues -- -19.25982 -14.45464 -14.44443 -14.40020 -10.46201 Alpha occ. eigenvalues -- -10.44681 -10.39348 -10.37678 -10.35347 -10.35306 Alpha occ. eigenvalues -- -10.34976 -10.34095 -10.34070 -10.33675 -10.33242 Alpha occ. eigenvalues -- -10.29832 -9.60319 -9.60294 -9.60177 -7.34994 Alpha occ. eigenvalues -- -7.34970 -7.34860 -7.34076 -7.34055 -7.34049 Alpha occ. eigenvalues -- -7.34032 -7.33927 -7.33911 -1.23913 -1.16386 Alpha occ. eigenvalues -- -1.15503 -1.14972 -1.14368 -1.13962 -1.13066 Alpha occ. eigenvalues -- -1.12929 -1.09569 -1.04560 -0.99704 -0.98890 Alpha occ. eigenvalues -- -0.94067 -0.94051 -0.92842 -0.88934 -0.86022 Alpha occ. eigenvalues -- -0.83262 -0.79291 -0.76822 -0.75493 -0.74259 Alpha occ. eigenvalues -- -0.73219 -0.72701 -0.67921 -0.66193 -0.64912 Alpha occ. eigenvalues -- -0.64759 -0.63875 -0.63024 -0.62105 -0.61857 Alpha occ. eigenvalues -- -0.60401 -0.59936 -0.59511 -0.58919 -0.58479 Alpha occ. eigenvalues -- -0.57347 -0.56394 -0.56062 -0.56049 -0.54843 Alpha occ. eigenvalues -- -0.54368 -0.53390 -0.51962 -0.51379 -0.50563 Alpha occ. eigenvalues -- -0.49903 -0.49088 -0.48479 -0.47610 -0.47485 Alpha occ. eigenvalues -- -0.46040 -0.45503 -0.44825 -0.44240 -0.44183 Alpha occ. eigenvalues -- -0.43434 -0.43186 -0.42555 -0.41672 -0.41209 Alpha occ. eigenvalues -- -0.41028 -0.40812 -0.40415 -0.40184 -0.39296 Alpha occ. eigenvalues -- -0.38890 -0.37819 -0.36581 -0.35952 -0.35440 Alpha occ. eigenvalues -- -0.34853 -0.33895 -0.31248 Alpha virt. eigenvalues -- 0.04109 0.08757 0.08969 0.09793 0.09990 Alpha virt. eigenvalues -- 0.10892 0.11448 0.11636 0.12647 0.13803 Alpha virt. eigenvalues -- 0.14469 0.15156 0.15321 0.16302 0.16936 Alpha virt. eigenvalues -- 0.17539 0.18518 0.19171 0.19691 0.20260 Alpha virt. eigenvalues -- 0.20442 0.20858 0.21756 0.22314 0.22586 Alpha virt. eigenvalues -- 0.23201 0.23769 0.24146 0.24842 0.25493 Alpha virt. eigenvalues -- 0.26257 0.26487 0.26657 0.27476 0.27836 Alpha virt. eigenvalues -- 0.28421 0.29630 0.29768 0.30147 0.30512 Alpha virt. eigenvalues -- 0.30884 0.31650 0.32276 0.32487 0.32997 Alpha virt. eigenvalues -- 0.33357 0.33406 0.34234 0.34578 0.34728 Alpha virt. eigenvalues -- 0.35085 0.35518 0.35760 0.36174 0.36570 Alpha virt. eigenvalues -- 0.36613 0.37149 0.37666 0.38078 0.38387 Alpha virt. eigenvalues -- 0.38691 0.39272 0.39526 0.39704 0.40068 Alpha virt. eigenvalues -- 0.40403 0.40809 0.41016 0.41515 0.41637 Alpha virt. eigenvalues -- 0.42430 0.42619 0.42737 0.43268 0.43584 Alpha virt. eigenvalues -- 0.43632 0.44051 0.44447 0.44952 0.45043 Alpha virt. eigenvalues -- 0.45404 0.45786 0.46607 0.46667 0.47294 Alpha virt. eigenvalues -- 0.47732 0.47928 0.48528 0.48764 0.48897 Alpha virt. eigenvalues -- 0.49222 0.49395 0.49931 0.50721 0.50828 Alpha virt. eigenvalues -- 0.50898 0.51400 0.51926 0.52196 0.52391 Alpha virt. eigenvalues -- 0.52916 0.53501 0.53854 0.54287 0.54686 Alpha virt. eigenvalues -- 0.54978 0.55475 0.56047 0.56231 0.57140 Alpha virt. eigenvalues -- 0.57553 0.57921 0.58462 0.58663 0.59109 Alpha virt. eigenvalues -- 0.59700 0.60793 0.61216 0.61763 0.62199 Alpha virt. eigenvalues -- 0.63014 0.63148 0.63675 0.65237 0.65589 Alpha virt. eigenvalues -- 0.65787 0.66590 0.66955 0.67191 0.67863 Alpha virt. eigenvalues -- 0.68010 0.68139 0.68728 0.69182 0.69324 Alpha virt. eigenvalues -- 0.69748 0.70083 0.71180 0.71481 0.71848 Alpha virt. eigenvalues -- 0.72654 0.73079 0.73685 0.74838 0.75655 Alpha virt. eigenvalues -- 0.75808 0.75982 0.76729 0.77064 0.77846 Alpha virt. eigenvalues -- 0.78073 0.78313 0.78743 0.79142 0.79886 Alpha virt. eigenvalues -- 0.81812 0.82116 0.82839 0.82973 0.83277 Alpha virt. eigenvalues -- 0.83807 0.85046 0.85316 0.86305 0.86586 Alpha virt. eigenvalues -- 0.87422 0.87697 0.88217 0.88566 0.89224 Alpha virt. eigenvalues -- 0.89672 0.90552 0.90872 0.91305 0.92392 Alpha virt. eigenvalues -- 0.92880 0.93071 0.93844 0.94198 0.94732 Alpha virt. eigenvalues -- 0.95182 0.96025 0.97245 0.97739 0.98742 Alpha virt. eigenvalues -- 0.99717 0.99808 1.00201 1.00462 1.01113 Alpha virt. eigenvalues -- 1.01880 1.01998 1.03095 1.03498 1.03901 Alpha virt. eigenvalues -- 1.04918 1.05763 1.06061 1.06569 1.07242 Alpha virt. eigenvalues -- 1.08067 1.08472 1.08721 1.09677 1.10671 Alpha virt. eigenvalues -- 1.11164 1.11625 1.13027 1.13528 1.13888 Alpha virt. eigenvalues -- 1.14783 1.15119 1.16120 1.16373 1.16595 Alpha virt. eigenvalues -- 1.17186 1.17501 1.18466 1.18659 1.19184 Alpha virt. eigenvalues -- 1.19771 1.20502 1.20867 1.21685 1.22081 Alpha virt. eigenvalues -- 1.22290 1.23177 1.23877 1.25091 1.25668 Alpha virt. eigenvalues -- 1.25786 1.27357 1.28201 1.28478 1.28696 Alpha virt. eigenvalues -- 1.29434 1.29967 1.30908 1.31511 1.32267 Alpha virt. eigenvalues -- 1.32951 1.33572 1.34309 1.35487 1.35840 Alpha virt. eigenvalues -- 1.35931 1.36428 1.36744 1.37629 1.38686 Alpha virt. eigenvalues -- 1.39424 1.39903 1.40442 1.40764 1.41198 Alpha virt. eigenvalues -- 1.41689 1.42431 1.42756 1.43427 1.43715 Alpha virt. eigenvalues -- 1.44849 1.45267 1.45404 1.46287 1.47037 Alpha virt. eigenvalues -- 1.47947 1.48227 1.49279 1.49948 1.51156 Alpha virt. eigenvalues -- 1.51333 1.52075 1.52847 1.53420 1.54089 Alpha virt. eigenvalues -- 1.55171 1.55526 1.56875 1.57332 1.57830 Alpha virt. eigenvalues -- 1.58867 1.59790 1.60602 1.61611 1.61737 Alpha virt. eigenvalues -- 1.62928 1.63650 1.64501 1.65280 1.65631 Alpha virt. eigenvalues -- 1.66195 1.67103 1.68204 1.68670 1.69449 Alpha virt. eigenvalues -- 1.70392 1.71624 1.72158 1.72784 1.73777 Alpha virt. eigenvalues -- 1.74020 1.74680 1.75633 1.75890 1.76940 Alpha virt. eigenvalues -- 1.77355 1.78371 1.79547 1.79670 1.80433 Alpha virt. eigenvalues -- 1.81200 1.82635 1.83174 1.83403 1.83819 Alpha virt. eigenvalues -- 1.84247 1.84500 1.84966 1.85342 1.85873 Alpha virt. eigenvalues -- 1.86433 1.86894 1.87538 1.87827 1.88432 Alpha virt. eigenvalues -- 1.89428 1.90167 1.90901 1.91461 1.91738 Alpha virt. eigenvalues -- 1.92097 1.92657 1.93810 1.94179 1.95383 Alpha virt. eigenvalues -- 1.95785 1.96677 1.97296 1.98283 1.98449 Alpha virt. eigenvalues -- 1.98826 2.00045 2.00445 2.01338 2.02408 Alpha virt. eigenvalues -- 2.02904 2.03074 2.03878 2.04221 2.05416 Alpha virt. eigenvalues -- 2.06007 2.06365 2.06900 2.07282 2.08398 Alpha virt. eigenvalues -- 2.09070 2.09695 2.10006 2.10137 2.11052 Alpha virt. eigenvalues -- 2.11662 2.12558 2.12776 2.13818 2.13961 Alpha virt. eigenvalues -- 2.15417 2.15669 2.15945 2.16121 2.16639 Alpha virt. eigenvalues -- 2.16966 2.17179 2.17394 2.17999 2.18276 Alpha virt. eigenvalues -- 2.19426 2.19645 2.20632 2.21257 2.21500 Alpha virt. eigenvalues -- 2.22657 2.23059 2.23523 2.24283 2.24553 Alpha virt. eigenvalues -- 2.25163 2.25630 2.26175 2.27010 2.27697 Alpha virt. eigenvalues -- 2.28053 2.28333 2.28475 2.29296 2.30413 Alpha virt. eigenvalues -- 2.30802 2.31109 2.31719 2.31967 2.32343 Alpha virt. eigenvalues -- 2.33530 2.33882 2.34224 2.35159 2.36358 Alpha virt. eigenvalues -- 2.36851 2.37090 2.38378 2.38548 2.38918 Alpha virt. eigenvalues -- 2.40351 2.40453 2.40777 2.41720 2.41995 Alpha virt. eigenvalues -- 2.42749 2.43482 2.44576 2.45020 2.46570 Alpha virt. eigenvalues -- 2.47185 2.47808 2.48767 2.50800 2.51492 Alpha virt. eigenvalues -- 2.52446 2.54126 2.54515 2.55833 2.57079 Alpha virt. eigenvalues -- 2.57635 2.58141 2.59074 2.59751 2.60922 Alpha virt. eigenvalues -- 2.61388 2.63095 2.64351 2.65032 2.65974 Alpha virt. eigenvalues -- 2.66551 2.67529 2.67818 2.68288 2.70324 Alpha virt. eigenvalues -- 2.70814 2.71405 2.72684 2.73019 2.73272 Alpha virt. eigenvalues -- 2.74786 2.77226 2.78401 2.79534 2.80745 Alpha virt. eigenvalues -- 2.82106 2.82233 2.82784 2.83423 2.84326 Alpha virt. eigenvalues -- 2.85946 2.86807 2.87173 2.87257 2.88787 Alpha virt. eigenvalues -- 2.89491 2.90869 2.92050 2.92530 2.93503 Alpha virt. eigenvalues -- 2.94322 2.94803 2.95559 2.96278 2.96585 Alpha virt. eigenvalues -- 2.98207 2.98708 2.99243 3.00299 3.01221 Alpha virt. eigenvalues -- 3.02163 3.02356 3.03395 3.03915 3.04746 Alpha virt. eigenvalues -- 3.04862 3.05161 3.06406 3.07315 3.07514 Alpha virt. eigenvalues -- 3.08164 3.09448 3.09703 3.10638 3.11806 Alpha virt. eigenvalues -- 3.11954 3.12588 3.13856 3.13999 3.15264 Alpha virt. eigenvalues -- 3.15444 3.16283 3.17285 3.18715 3.18828 Alpha virt. eigenvalues -- 3.19943 3.20291 3.20501 3.22226 3.22445 Alpha virt. eigenvalues -- 3.23111 3.23524 3.24043 3.24546 3.24812 Alpha virt. eigenvalues -- 3.25765 3.27074 3.27742 3.27811 3.29177 Alpha virt. eigenvalues -- 3.29839 3.30502 3.30854 3.32349 3.32593 Alpha virt. eigenvalues -- 3.32736 3.32821 3.33178 3.34529 3.35185 Alpha virt. eigenvalues -- 3.35987 3.36415 3.37117 3.37940 3.38399 Alpha virt. eigenvalues -- 3.39207 3.39394 3.39770 3.40148 3.40824 Alpha virt. eigenvalues -- 3.41739 3.42448 3.42812 3.43700 3.43761 Alpha virt. eigenvalues -- 3.44184 3.44718 3.45028 3.45428 3.46102 Alpha virt. eigenvalues -- 3.46723 3.46977 3.47787 3.48105 3.48482 Alpha virt. eigenvalues -- 3.49117 3.49542 3.49849 3.50425 3.51603 Alpha virt. eigenvalues -- 3.52214 3.53295 3.53776 3.54366 3.54643 Alpha virt. eigenvalues -- 3.55481 3.55894 3.57012 3.57762 3.58496 Alpha virt. eigenvalues -- 3.59361 3.59864 3.60118 3.60395 3.60981 Alpha virt. eigenvalues -- 3.62466 3.62657 3.62838 3.63665 3.64231 Alpha virt. eigenvalues -- 3.64667 3.65139 3.66103 3.66738 3.67742 Alpha virt. eigenvalues -- 3.68245 3.68586 3.68853 3.70006 3.70886 Alpha virt. eigenvalues -- 3.70920 3.71895 3.72592 3.73741 3.74082 Alpha virt. eigenvalues -- 3.74928 3.76191 3.77089 3.77938 3.78449 Alpha virt. eigenvalues -- 3.79382 3.80242 3.80836 3.81446 3.82087 Alpha virt. eigenvalues -- 3.82380 3.83031 3.84476 3.85055 3.85307 Alpha virt. eigenvalues -- 3.85864 3.86455 3.87449 3.89128 3.89508 Alpha virt. eigenvalues -- 3.89789 3.90222 3.90730 3.91786 3.92086 Alpha virt. eigenvalues -- 3.92343 3.92915 3.93837 3.94257 3.95133 Alpha virt. eigenvalues -- 3.95866 3.96575 3.96933 3.97411 3.98568 Alpha virt. eigenvalues -- 3.99216 3.99715 4.00182 4.00477 4.01744 Alpha virt. eigenvalues -- 4.01939 4.03495 4.03919 4.04274 4.04546 Alpha virt. eigenvalues -- 4.05034 4.05700 4.06304 4.06904 4.07358 Alpha virt. eigenvalues -- 4.07807 4.08831 4.10387 4.11467 4.11992 Alpha virt. eigenvalues -- 4.12998 4.13505 4.14024 4.14641 4.15491 Alpha virt. eigenvalues -- 4.15980 4.16509 4.16664 4.17326 4.18765 Alpha virt. eigenvalues -- 4.19072 4.19363 4.19818 4.20349 4.21849 Alpha virt. eigenvalues -- 4.22817 4.22889 4.23513 4.24108 4.25023 Alpha virt. eigenvalues -- 4.25644 4.26406 4.27842 4.28163 4.28494 Alpha virt. eigenvalues -- 4.29380 4.29704 4.30143 4.30739 4.31188 Alpha virt. eigenvalues -- 4.32691 4.33701 4.33790 4.34784 4.35985 Alpha virt. eigenvalues -- 4.36135 4.37025 4.38118 4.38758 4.40573 Alpha virt. eigenvalues -- 4.40854 4.42100 4.42927 4.43463 4.44199 Alpha 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Alpha virt. eigenvalues -- 5.16730 5.17702 5.19331 5.19902 5.20507 Alpha virt. eigenvalues -- 5.20841 5.22398 5.23297 5.24390 5.25306 Alpha virt. eigenvalues -- 5.26817 5.27587 5.27951 5.28658 5.29467 Alpha virt. eigenvalues -- 5.30848 5.31341 5.32741 5.33927 5.34539 Alpha virt. eigenvalues -- 5.36783 5.37973 5.39268 5.40466 5.41838 Alpha virt. eigenvalues -- 5.42691 5.43063 5.45523 5.45952 5.47281 Alpha virt. eigenvalues -- 5.49422 5.51157 5.52828 5.53897 5.54448 Alpha virt. eigenvalues -- 5.56166 5.57676 5.59209 5.60014 5.60833 Alpha virt. eigenvalues -- 5.62551 5.64227 5.65072 5.67159 5.67503 Alpha virt. eigenvalues -- 5.68480 5.69674 5.70592 5.70972 5.72993 Alpha virt. eigenvalues -- 5.74077 5.74651 5.75267 5.76274 5.77466 Alpha virt. eigenvalues -- 5.79157 5.80503 5.81013 5.83071 5.84005 Alpha virt. eigenvalues -- 5.85960 5.86943 5.87154 5.87843 5.88587 Alpha virt. eigenvalues -- 5.90826 5.93038 5.93983 5.94381 5.95968 Alpha virt. eigenvalues -- 5.98624 6.00432 6.01265 6.02418 6.03412 Alpha virt. eigenvalues -- 6.04035 6.05599 6.07251 6.08585 6.10208 Alpha virt. eigenvalues -- 6.10542 6.12592 6.14472 6.16280 6.18240 Alpha virt. eigenvalues -- 6.20337 6.22888 6.24911 6.26774 6.28150 Alpha virt. eigenvalues -- 6.28427 6.43584 6.44593 6.45893 6.55393 Alpha virt. eigenvalues -- 6.57476 6.60025 6.61961 6.63235 6.63678 Alpha virt. eigenvalues -- 6.63872 6.64506 6.65447 6.66244 6.73148 Alpha virt. eigenvalues -- 6.74100 6.76758 6.77483 6.80276 6.81076 Alpha virt. eigenvalues -- 6.81488 6.82735 6.83343 6.83481 6.84210 Alpha virt. eigenvalues -- 6.84987 6.85655 6.86194 6.86630 6.88690 Alpha virt. eigenvalues -- 6.89284 6.89697 6.90746 6.93779 6.95907 Alpha virt. eigenvalues -- 6.98842 6.99671 7.01436 7.03591 7.05588 Alpha virt. eigenvalues -- 7.08425 7.09706 7.10879 7.11054 7.15241 Alpha virt. eigenvalues -- 7.16955 7.17738 7.18310 7.22644 7.23006 Alpha virt. eigenvalues -- 7.24766 7.28230 7.43816 7.46800 7.49179 Alpha virt. eigenvalues -- 7.49266 7.49806 7.51968 7.53538 7.54534 Alpha virt. eigenvalues -- 7.55018 7.59889 7.61034 7.67157 7.68690 Alpha virt. eigenvalues -- 7.69743 7.72353 7.74938 8.10345 8.12522 Alpha virt. eigenvalues -- 8.14101 8.14389 8.15514 8.17443 8.19259 Alpha virt. eigenvalues -- 8.21430 8.23877 8.24557 8.27826 8.29478 Alpha virt. eigenvalues -- 8.35801 8.36498 8.37710 10.82071 10.82477 Alpha virt. eigenvalues -- 10.83108 10.87198 10.91342 10.92182 11.32686 Alpha virt. eigenvalues -- 11.39353 11.41490 22.35590 23.07214 23.21118 Alpha virt. eigenvalues -- 23.25711 23.32698 23.34465 23.42752 23.46077 Alpha virt. eigenvalues -- 23.50773 23.51300 23.52665 23.63894 25.29865 Alpha virt. eigenvalues -- 25.41378 25.57299 32.78886 32.91245 33.39142 Alpha virt. eigenvalues -- 44.20244 44.25855 44.32177 44.47653 44.52458 Alpha virt. eigenvalues -- 44.54937 44.77362 44.78608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.445706 0.008545 -0.000088 -0.060193 -0.000213 0.000449 2 C 0.008545 5.062104 0.017988 0.096602 0.200911 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-0.000045 -0.016153 0.004577 0.001525 -0.000149 -0.000101 4 C -0.035529 -0.009143 0.014260 -0.004214 0.002755 -0.037877 5 C 0.489765 -0.051956 -0.001415 -0.009442 -0.002213 -0.008941 6 C -0.082144 0.396816 0.007301 -0.007554 0.001216 -0.004033 7 C 0.003190 -0.076555 -0.040953 -0.007750 0.001580 0.000819 8 C 0.009083 0.007408 0.383783 -0.043258 -0.041568 0.005307 9 C -0.004439 0.005596 -0.079245 0.397677 -0.086847 0.002945 10 C -0.000494 0.000189 0.004001 0.015462 0.552189 -0.000684 11 C 0.000035 0.004594 0.001655 -0.003066 -0.013103 0.460856 12 N 0.000275 -0.000014 0.002153 -0.008657 -0.076430 0.000197 13 N 0.002306 -0.000229 -0.000562 -0.003919 -0.001063 -0.009831 14 N -0.000337 -0.000000 -0.000004 -0.000535 0.000017 -0.000078 15 O 0.003110 -0.023113 -0.001745 -0.000061 0.000251 0.000531 16 O -0.000374 -0.000670 -0.018058 0.002169 0.013794 0.004871 17 O 0.000032 0.000099 -0.000111 0.000031 0.000091 0.004013 18 O -0.038871 -0.001339 0.000043 0.000243 0.000002 0.028688 19 O 0.019669 0.001090 0.008202 0.017483 -0.000051 -0.000052 20 O 0.000051 -0.000006 0.028238 0.005081 -0.056673 0.000019 21 O -0.000076 0.000048 0.000132 -0.000203 0.025843 -0.028526 22 O 0.000059 0.022200 -0.000181 -0.000030 0.000000 -0.000001 23 H -0.000174 0.002650 -0.000435 -0.000043 -0.000008 0.000005 24 H -0.000036 0.001306 0.004212 -0.000073 -0.000007 0.000003 25 H 0.524728 -0.002345 -0.000296 0.003248 -0.000030 0.000959 26 H -0.002345 0.646009 -0.000241 -0.000667 0.000034 0.000117 27 H -0.000296 -0.000241 0.577528 0.003979 0.000252 0.000180 28 H 0.003248 -0.000667 0.003979 0.544895 0.007307 -0.000094 29 H -0.000030 0.000034 0.000252 0.007307 0.566245 0.000378 30 H 0.000959 0.000117 0.000180 -0.000094 0.000378 0.523206 31 H 0.000026 0.000000 -0.000137 0.000079 -0.004979 -0.000012 32 H 0.000011 0.000000 -0.000000 0.000014 0.000017 0.000030 33 H -0.000023 0.000000 0.000000 0.000012 0.000136 0.000006 34 H -0.001917 0.000205 -0.000005 -0.000084 -0.000002 -0.001046 35 H -0.000430 0.005752 -0.000434 -0.001178 0.000008 0.000002 36 H -0.000002 0.000000 -0.001871 -0.001047 -0.009385 -0.000000 37 H 0.000026 -0.000002 0.000024 0.000060 0.000649 -0.002416 38 H -0.000004 0.003946 0.000039 -0.000007 -0.000000 -0.000001 39 H -0.000006 -0.000207 -0.000129 -0.000006 -0.000076 -0.000613 40 H -0.002358 -0.002693 -0.000002 -0.000020 0.000000 0.000084 41 C -0.001088 -0.001856 0.000002 0.000019 -0.000000 0.000025 42 Cl 0.007293 0.009584 -0.000003 -0.000020 0.000000 -0.000004 43 Cl 0.000321 0.014801 -0.000000 -0.000001 0.000000 -0.000001 44 Cl 0.000148 0.000234 -0.000000 -0.000000 0.000000 -0.000002 31 32 33 34 35 36 1 C -0.038058 -0.022940 -0.040561 0.002836 -0.000008 -0.000353 2 C -0.000341 -0.000005 0.000039 -0.002223 0.000007 -0.000047 3 C -0.000002 -0.000000 -0.000000 0.000022 -0.017276 -0.000008 4 C -0.003529 -0.000659 0.000553 -0.016269 -0.000795 -0.002925 5 C -0.000160 -0.000491 0.000098 -0.058878 -0.004216 0.000151 6 C 0.000135 0.000049 -0.000022 0.020533 0.013072 0.000003 7 C -0.000042 -0.000004 0.000008 -0.002670 -0.064459 -0.000032 8 C -0.000270 -0.000042 -0.000090 -0.000616 0.018363 0.003785 9 C 0.011349 0.000278 -0.001161 0.002750 -0.001314 0.021940 10 C -0.036020 0.000065 0.002107 0.000029 -0.000028 -0.060762 11 C 0.001169 0.000202 -0.000195 0.006079 -0.000044 0.000080 12 N 0.370332 0.008083 0.005644 0.000341 -0.000003 0.009309 13 N 0.006159 0.004778 0.001748 0.038250 0.000001 0.000140 14 N 0.005866 0.377953 0.379967 -0.000589 -0.000000 0.000029 15 O -0.000000 0.000000 0.000000 -0.000649 -0.000126 -0.000000 16 O 0.000044 0.000001 0.000000 0.000011 -0.000432 -0.000061 17 O 0.000000 0.000000 -0.000000 0.000009 -0.000001 0.000000 18 O 0.000001 -0.000044 -0.000001 0.330404 -0.000011 -0.000000 19 O 0.000001 0.000000 -0.000000 0.000092 0.338830 0.000004 20 O 0.007250 0.000022 -0.000070 0.000002 -0.000008 0.332784 21 O 0.000169 -0.000079 -0.000028 -0.000173 0.000000 0.000048 22 O 0.000000 -0.000000 -0.000000 -0.000001 0.032982 0.000000 23 H -0.000000 -0.000000 -0.000000 0.000001 0.001897 0.000000 24 H 0.000000 0.000000 0.000000 -0.000001 -0.000779 0.000002 25 H 0.000026 0.000011 -0.000023 -0.001917 -0.000430 -0.000002 26 H 0.000000 0.000000 0.000000 0.000205 0.005752 0.000000 27 H -0.000137 -0.000000 0.000000 -0.000005 -0.000434 -0.001871 28 H 0.000079 0.000014 0.000012 -0.000084 -0.001178 -0.001047 29 H -0.004979 0.000017 0.000136 -0.000002 0.000008 -0.009385 30 H -0.000012 0.000030 0.000006 -0.001046 0.000002 -0.000000 31 H 0.563464 -0.000329 -0.001989 -0.000011 0.000000 0.001917 32 H -0.000329 0.499534 -0.022651 0.000423 0.000000 -0.000002 33 H -0.001989 -0.022651 0.529096 0.000004 -0.000000 0.000004 34 H -0.000011 0.000423 0.000004 0.478051 -0.000003 -0.000000 35 H 0.000000 0.000000 -0.000000 -0.000003 0.484634 0.000001 36 H 0.001917 -0.000002 0.000004 -0.000000 0.000001 0.515026 37 H 0.000014 0.000003 -0.000002 0.000011 0.000000 -0.000005 38 H -0.000000 -0.000000 -0.000000 -0.000000 -0.002978 -0.000000 39 H -0.000000 -0.000000 0.000000 -0.000001 -0.000001 0.000000 40 H 0.000000 -0.000001 0.000000 -0.002744 0.000015 0.000000 41 C -0.000000 0.000000 -0.000000 0.001203 -0.000005 -0.000000 42 Cl -0.000000 -0.000000 0.000000 -0.000092 0.002247 0.000000 43 Cl -0.000000 0.000000 -0.000000 -0.000007 -0.000012 -0.000000 44 Cl -0.000000 -0.000000 -0.000000 0.000096 0.000005 -0.000000 37 38 39 40 41 42 1 C -0.001871 0.000000 0.000017 0.000005 0.000007 -0.000005 2 C -0.013842 -0.000704 -0.023142 -0.000590 0.000224 0.000071 3 C 0.000004 -0.049199 -0.000380 -0.000127 -0.000017 -0.000630 4 C -0.000118 -0.000103 -0.000581 0.000805 0.000262 0.000486 5 C -0.002009 0.000911 0.001411 -0.005972 0.009054 -0.008085 6 C 0.000822 0.002490 -0.004611 -0.001408 -0.000065 0.002763 7 C -0.000324 0.011319 0.000565 0.000645 -0.000518 -0.004999 8 C 0.000598 0.000964 -0.001724 0.000009 0.000162 -0.000350 9 C 0.006195 0.000112 0.000152 -0.000118 -0.000032 0.000360 10 C -0.004833 -0.000000 0.000137 0.000004 -0.000002 0.000003 11 C -0.017415 0.000066 0.004709 0.000803 -0.000235 -0.000014 12 N 0.001111 0.000000 -0.000008 -0.000001 0.000000 0.000000 13 N 0.000504 0.000000 0.000033 -0.000120 0.000030 0.000002 14 N 0.000019 0.000000 -0.000000 0.000001 -0.000000 -0.000000 15 O 0.000945 0.000241 -0.000219 0.000292 -0.000127 0.000051 16 O 0.000650 0.000063 -0.000412 0.000006 -0.000004 0.000000 17 O 0.014386 0.000000 0.333203 0.000000 -0.000000 0.000000 18 O 0.000070 0.000000 0.000015 0.037404 -0.027725 0.001040 19 O -0.000000 0.000106 -0.000000 0.000067 -0.000057 -0.000148 20 O -0.000014 0.000000 -0.000001 -0.000000 0.000000 -0.000000 21 O 0.318132 -0.000000 -0.001106 -0.000000 0.000000 0.000000 22 O -0.000000 0.324886 0.000008 -0.000047 -0.000049 0.000061 23 H -0.000009 -0.011983 0.001175 -0.000002 -0.000000 -0.000003 24 H -0.000000 0.007950 -0.000009 0.000000 -0.000002 -0.000002 25 H 0.000026 -0.000004 -0.000006 -0.002358 -0.001088 0.007293 26 H -0.000002 0.003946 -0.000207 -0.002693 -0.001856 0.009584 27 H 0.000024 0.000039 -0.000129 -0.000002 0.000002 -0.000003 28 H 0.000060 -0.000007 -0.000006 -0.000020 0.000019 -0.000020 29 H 0.000649 -0.000000 -0.000076 0.000000 -0.000000 0.000000 30 H -0.002416 -0.000001 -0.000613 0.000084 0.000025 -0.000004 31 H 0.000014 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H 0.000003 -0.000000 -0.000000 -0.000001 0.000000 -0.000000 33 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 34 H 0.000011 -0.000000 -0.000001 -0.002744 0.001203 -0.000092 35 H 0.000000 -0.002978 -0.000001 0.000015 -0.000005 0.002247 36 H -0.000005 -0.000000 0.000000 0.000000 -0.000000 0.000000 37 H 0.528232 -0.000000 -0.001118 -0.000000 0.000000 -0.000000 38 H -0.000000 0.509418 0.000004 0.000020 0.000002 0.000319 39 H -0.001118 0.000004 0.490080 -0.000001 0.000000 -0.000000 40 H -0.000000 0.000020 -0.000001 0.460921 0.428881 -0.037973 41 C 0.000000 0.000002 0.000000 0.428881 4.570275 0.335149 42 Cl -0.000000 0.000319 -0.000000 -0.037973 0.335149 16.888932 43 Cl -0.000000 0.001894 0.000000 -0.036326 0.339568 -0.064245 44 Cl -0.000000 0.000007 -0.000000 -0.026741 0.346816 -0.064160 43 44 1 C -0.000000 -0.000000 2 C 0.000256 -0.000002 3 C -0.000231 -0.000003 4 C -0.000116 -0.000069 5 C -0.001189 -0.000611 6 C -0.010200 -0.000102 7 C 0.000966 -0.000001 8 C -0.000061 0.000000 9 C 0.000011 0.000000 10 C -0.000000 -0.000000 11 C -0.000144 0.000003 12 N -0.000000 -0.000000 13 N -0.000001 0.000001 14 N -0.000000 -0.000000 15 O 0.000131 -0.000001 16 O 0.000000 0.000000 17 O 0.000000 0.000000 18 O 0.001328 0.000852 19 O -0.000017 -0.000001 20 O -0.000000 -0.000000 21 O -0.000000 -0.000000 22 O -0.000266 -0.000000 23 H -0.000001 -0.000000 24 H -0.000001 -0.000000 25 H 0.000321 0.000148 26 H 0.014801 0.000234 27 H -0.000000 -0.000000 28 H -0.000001 -0.000000 29 H 0.000000 0.000000 30 H -0.000001 -0.000002 31 H -0.000000 -0.000000 32 H 0.000000 -0.000000 33 H -0.000000 -0.000000 34 H -0.000007 0.000096 35 H -0.000012 0.000005 36 H -0.000000 -0.000000 37 H -0.000000 -0.000000 38 H 0.001894 0.000007 39 H 0.000000 -0.000000 40 H -0.036326 -0.026741 41 C 0.339568 0.346816 42 Cl -0.064245 -0.064160 43 Cl 16.885065 -0.064951 44 Cl -0.064951 16.871437 Mulliken charges: 1 1 C 0.240224 2 C 0.305261 3 C -0.012557 4 C 0.616959 5 C -0.017640 6 C 0.265749 7 C 0.048606 8 C 0.284755 9 C -0.107113 10 C -0.041628 11 C -0.041122 12 N -0.148771 13 N -0.543932 14 N -0.273235 15 O -0.366338 16 O -0.377542 17 O -0.322938 18 O -0.421082 19 O -0.375864 20 O -0.332963 21 O -0.354866 22 O -0.377990 23 H 0.105531 24 H 0.091168 25 H 0.103812 26 H 0.072708 27 H 0.112660 28 H 0.079458 29 H 0.106239 30 H 0.101954 31 H 0.117901 32 H 0.155786 33 H 0.147370 34 H 0.206626 35 H 0.196723 36 H 0.191275 37 H 0.171522 38 H 0.200224 39 H 0.202843 40 H 0.187282 41 C 0.000102 42 Cl -0.067628 43 Cl -0.066570 44 Cl -0.062956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240224 2 C 0.305261 3 C 0.184141 4 C 0.616959 5 C 0.086172 6 C 0.338457 7 C 0.048606 8 C 0.397414 9 C -0.027656 10 C 0.064611 11 C 0.060832 12 N -0.030870 13 N -0.543932 14 N 0.029920 15 O -0.366338 16 O -0.377542 17 O -0.120095 18 O -0.214456 19 O -0.179141 20 O -0.141688 21 O -0.183344 22 O -0.177766 41 C 0.187383 42 Cl -0.067628 43 Cl -0.066570 44 Cl -0.062956 APT charges: 1 1 C 1.617504 2 C 1.481710 3 C 0.508565 4 C 0.367918 5 C 0.486980 6 C 0.431978 7 C 0.369194 8 C 0.544508 9 C -0.134281 10 C 0.934809 11 C 0.374818 12 N -0.953640 13 N -1.160174 14 N -0.896509 15 O -0.961243 16 O -0.940643 17 O -0.828453 18 O -0.855592 19 O -0.777868 20 O -0.797251 21 O -0.741125 22 O -0.759821 23 H 0.001526 24 H -0.027159 25 H -0.017489 26 H -0.022383 27 H -0.021333 28 H 0.031591 29 H -0.042654 30 H -0.021882 31 H 0.228857 32 H 0.247001 33 H 0.246802 34 H 0.375962 35 H 0.373640 36 H 0.306137 37 H 0.334292 38 H 0.319810 39 H 0.341695 40 H 0.117088 41 C 1.118017 42 Cl -0.398433 43 Cl -0.403388 44 Cl -0.399082 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.617504 2 C 1.481710 3 C 0.482932 4 C 0.367918 5 C 0.469491 6 C 0.409595 7 C 0.369194 8 C 0.523175 9 C -0.102690 10 C 0.892155 11 C 0.352936 12 N -0.724783 13 N -1.160174 14 N -0.402706 15 O -0.961243 16 O -0.940643 17 O -0.486758 18 O -0.479629 19 O -0.404228 20 O -0.491114 21 O -0.406834 22 O -0.440012 41 C 1.235106 42 Cl -0.398433 43 Cl -0.403388 44 Cl -0.399082 Electronic spatial extent (au): = 10866.1122 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5700 Y= -0.1121 Z= -0.2699 Tot= 5.5777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.5666 YY= -151.9496 ZZ= -179.1422 XY= 7.2770 XZ= 6.0895 YZ= 9.9901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3196 YY= 8.9365 ZZ= -18.2561 XY= 7.2770 XZ= 6.0895 YZ= 9.9901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -214.2440 YYY= -42.6041 ZZZ= 26.9843 XYY= -47.8003 XXY= -12.1493 XXZ= -35.5350 XZZ= -6.0238 YZZ= 6.4231 YYZ= 8.3509 XYZ= -20.6375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7702.7080 YYYY= -2832.5547 ZZZZ= -1793.9419 XXXY= 155.5659 XXXZ= 275.5938 YYYX= 130.1901 YYYZ= 208.2858 ZZZX= -128.6226 ZZZY= 33.3149 XXYY= -1763.8465 XXZZ= -1677.8001 YYZZ= -800.9495 XXYZ= 106.6016 YYXZ= 131.7952 ZZXY= -29.1379 N-N= 3.379676702687D+03 E-N=-1.293830466668D+04 KE= 2.607676319124D+03 Exact polarizability: 275.911 4.767 280.767 15.663 0.898 250.067 Approx polarizability: 246.709 -1.619 247.792 12.675 1.883 240.143 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69016 LenP2D= 141474. 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 --- -6.4061 -4.8070 -0.0016 -0.0007 0.0017 4.7383 Low frequencies --- 16.1988 18.4774 30.5833 Diagonal vibrational polarizability: 205.8998920 239.2005805 187.3259443 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.9203 18.2728 30.5023 Red. masses -- 9.6016 17.3751 10.1142 Frc consts -- 0.0014 0.0034 0.0055 IR Inten -- 0.0522 0.1931 0.6340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.01 0.08 -0.03 0.09 0.08 -0.01 -0.03 2 6 0.10 -0.05 -0.03 -0.06 0.08 -0.03 0.01 0.01 0.00 3 6 0.03 -0.06 -0.09 -0.03 0.01 -0.07 -0.16 0.11 -0.02 4 6 -0.03 -0.03 -0.05 0.02 0.02 0.05 0.03 0.03 -0.04 5 6 -0.03 -0.07 -0.12 0.02 0.05 0.08 0.02 0.09 -0.09 6 6 0.02 -0.08 -0.13 -0.01 0.06 0.03 -0.03 0.10 -0.08 7 6 -0.02 -0.05 -0.08 -0.00 -0.00 -0.02 -0.10 0.10 -0.03 8 6 -0.01 -0.01 -0.01 -0.00 -0.03 -0.05 -0.09 0.04 0.02 9 6 -0.07 0.00 -0.00 0.03 -0.04 -0.00 -0.04 0.03 0.00 10 6 -0.08 0.05 0.08 0.04 -0.08 -0.03 -0.04 -0.03 0.06 11 6 0.06 -0.04 -0.02 -0.02 0.07 0.02 0.06 -0.01 -0.02 12 7 -0.11 0.05 0.06 0.07 -0.08 0.03 0.02 -0.04 0.03 13 7 -0.07 -0.02 -0.05 0.06 0.01 0.10 0.08 0.02 -0.06 14 7 -0.14 0.03 0.01 0.11 -0.04 0.13 0.14 -0.03 -0.05 15 8 0.10 -0.08 -0.10 -0.05 0.10 -0.00 -0.00 0.06 -0.05 16 8 0.07 -0.01 0.02 -0.05 0.02 -0.08 -0.06 0.00 0.04 17 8 0.18 -0.05 -0.00 -0.10 0.12 -0.06 0.03 -0.03 0.03 18 8 -0.01 -0.10 -0.17 0.02 0.09 0.12 0.06 0.10 -0.13 19 8 -0.10 -0.05 -0.11 0.04 -0.04 0.01 -0.13 0.13 -0.06 20 8 -0.14 0.08 0.11 0.07 -0.15 -0.07 -0.12 -0.01 0.10 21 8 0.07 -0.00 0.05 -0.03 0.05 -0.01 0.08 -0.06 0.03 22 8 0.00 -0.09 -0.17 -0.03 0.02 -0.06 -0.19 0.18 -0.08 23 1 0.11 -0.07 -0.07 -0.06 0.05 -0.09 -0.13 0.08 -0.01 24 1 0.00 -0.03 -0.04 -0.04 -0.03 -0.11 -0.22 0.10 0.02 25 1 -0.09 -0.07 -0.14 0.05 0.01 0.10 -0.00 0.12 -0.10 26 1 0.02 -0.11 -0.18 -0.01 0.08 0.05 -0.03 0.14 -0.11 27 1 -0.03 0.02 0.03 0.00 -0.07 -0.09 -0.14 0.03 0.05 28 1 -0.13 0.00 -0.03 0.07 -0.07 0.02 -0.07 0.07 -0.02 29 1 -0.02 0.05 0.12 0.01 -0.05 -0.07 -0.02 -0.07 0.10 30 1 0.09 -0.06 -0.06 -0.03 0.12 0.06 0.11 -0.00 -0.05 31 1 -0.13 0.08 0.11 0.08 -0.10 0.02 0.04 -0.08 0.05 32 1 -0.15 0.01 -0.03 0.11 -0.01 0.18 0.18 -0.01 -0.09 33 1 -0.20 0.05 0.04 0.13 -0.09 0.13 0.13 -0.04 -0.03 34 1 -0.03 -0.09 -0.16 0.02 0.09 0.15 0.08 0.09 -0.13 35 1 -0.11 -0.05 -0.15 0.03 -0.03 0.00 -0.16 0.18 -0.08 36 1 -0.12 0.10 0.17 0.06 -0.16 -0.10 -0.12 -0.05 0.15 37 1 0.12 -0.00 0.06 -0.06 0.08 -0.03 0.10 -0.09 0.05 38 1 0.05 -0.13 -0.22 -0.04 0.06 -0.05 -0.15 0.20 -0.12 39 1 0.20 -0.05 0.00 -0.11 0.12 -0.10 -0.00 -0.03 0.04 40 1 0.02 -0.03 -0.00 -0.07 -0.07 -0.15 -0.05 0.06 -0.04 41 6 0.03 0.04 0.07 -0.04 -0.04 -0.06 0.02 -0.05 0.02 42 17 0.09 0.16 0.08 0.05 0.34 0.00 0.19 -0.08 -0.01 43 17 -0.07 -0.01 0.21 0.03 -0.26 0.26 0.09 -0.07 0.01 44 17 0.08 0.07 0.02 -0.13 -0.16 -0.30 -0.13 -0.16 0.16 4 5 6 A A A Frequencies -- 41.9434 44.2427 56.8109 Red. masses -- 17.0778 17.3757 12.3758 Frc consts -- 0.0177 0.0200 0.0235 IR Inten -- 0.3657 0.5243 0.1202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 -0.02 0.00 0.05 -0.15 0.03 0.06 2 6 0.02 -0.06 -0.00 0.01 -0.01 0.03 -0.12 0.00 -0.01 3 6 0.07 -0.08 -0.00 0.08 -0.05 0.04 -0.06 -0.01 0.04 4 6 -0.02 -0.05 -0.01 0.00 -0.02 0.04 -0.09 -0.01 0.00 5 6 -0.01 -0.08 -0.00 0.01 -0.04 0.05 -0.08 -0.01 0.02 6 6 0.01 -0.09 0.00 0.02 -0.05 0.06 -0.09 -0.01 0.04 7 6 0.03 -0.07 -0.00 0.06 -0.04 0.04 -0.05 -0.01 0.02 8 6 0.03 -0.04 -0.00 0.05 -0.02 0.02 -0.06 -0.01 -0.02 9 6 -0.00 -0.03 -0.01 0.03 -0.02 0.02 -0.07 -0.01 -0.01 10 6 -0.01 0.00 -0.01 0.03 0.01 0.01 -0.07 0.03 -0.03 11 6 -0.01 -0.05 -0.01 -0.01 -0.01 0.03 -0.12 0.01 -0.01 12 7 -0.04 0.01 -0.01 -0.00 0.01 0.03 -0.13 0.04 0.04 13 7 -0.05 -0.04 -0.01 -0.02 -0.02 0.04 -0.12 -0.00 0.02 14 7 -0.09 -0.01 -0.02 -0.06 0.01 0.07 -0.21 0.05 0.13 15 8 0.02 -0.08 0.00 0.01 -0.04 0.05 -0.11 -0.01 0.02 16 8 0.04 -0.04 -0.00 0.04 -0.01 0.01 -0.09 -0.00 -0.03 17 8 0.03 -0.05 -0.00 -0.00 -0.00 0.02 -0.15 0.02 -0.02 18 8 -0.03 -0.08 0.01 -0.01 -0.05 0.06 -0.07 -0.00 0.01 19 8 0.02 -0.09 0.00 0.08 -0.06 0.05 -0.02 -0.00 0.03 20 8 0.01 0.02 -0.01 0.06 -0.00 -0.01 -0.03 -0.02 -0.06 21 8 -0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.13 0.01 -0.03 22 8 0.08 -0.13 -0.01 0.11 -0.09 0.10 -0.03 -0.00 0.13 23 1 0.09 -0.08 -0.00 0.05 -0.04 0.03 -0.13 -0.00 0.03 24 1 0.09 -0.07 -0.00 0.12 -0.05 0.00 -0.02 -0.01 -0.00 25 1 -0.02 -0.09 0.00 0.02 -0.05 0.06 -0.07 0.00 0.02 26 1 0.01 -0.10 -0.00 0.02 -0.05 0.07 -0.08 -0.02 0.06 27 1 0.04 -0.03 -0.00 0.07 -0.02 0.01 -0.04 -0.01 -0.04 28 1 -0.01 -0.04 -0.01 0.04 -0.03 0.03 -0.06 -0.02 -0.01 29 1 0.00 0.01 -0.01 0.02 0.03 -0.01 -0.08 0.09 -0.07 30 1 -0.02 -0.06 -0.01 -0.02 -0.01 0.04 -0.13 0.01 0.01 31 1 -0.05 0.03 -0.01 -0.01 0.03 0.03 -0.14 0.08 0.10 32 1 -0.11 -0.02 -0.02 -0.07 -0.00 0.08 -0.23 0.03 0.16 33 1 -0.10 0.01 -0.02 -0.06 0.01 0.07 -0.24 0.03 0.16 34 1 0.00 -0.09 -0.02 -0.01 -0.05 0.06 -0.05 -0.01 0.02 35 1 0.03 -0.10 -0.00 0.10 -0.09 0.07 -0.00 -0.02 0.06 36 1 0.01 0.04 -0.01 0.06 0.01 -0.03 -0.03 -0.01 -0.10 37 1 -0.01 -0.02 -0.01 -0.02 0.01 0.01 -0.14 0.03 -0.05 38 1 0.08 -0.13 -0.01 0.07 -0.08 0.13 -0.08 -0.00 0.17 39 1 0.05 -0.05 0.00 0.01 -0.00 0.01 -0.16 0.02 -0.03 40 1 -0.08 0.50 0.13 -0.24 0.09 -0.46 0.23 -0.01 -0.06 41 6 -0.03 0.26 0.05 -0.12 0.07 -0.22 0.24 -0.01 -0.05 42 17 -0.05 0.21 0.05 0.39 0.09 -0.30 0.28 0.00 -0.05 43 17 0.41 0.19 -0.10 -0.31 0.06 -0.07 0.25 -0.02 -0.04 44 17 -0.37 -0.05 0.08 -0.22 0.03 0.12 0.24 -0.01 -0.04 7 8 9 A A A Frequencies -- 74.5185 85.4163 107.1833 Red. masses -- 5.6421 4.5286 5.5640 Frc consts -- 0.0185 0.0195 0.0377 IR Inten -- 7.7245 1.0456 7.7175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.10 0.03 -0.02 -0.02 0.00 -0.03 -0.02 2 6 0.04 -0.03 -0.04 -0.01 0.04 -0.05 0.08 0.03 0.05 3 6 -0.05 0.04 0.06 0.00 -0.02 -0.06 -0.05 -0.01 0.00 4 6 0.04 -0.01 -0.07 -0.00 0.01 -0.01 -0.07 0.02 0.07 5 6 0.03 0.00 -0.09 -0.01 0.01 -0.01 -0.07 -0.02 -0.01 6 6 0.02 0.00 -0.07 -0.01 0.01 -0.04 -0.02 -0.03 -0.07 7 6 0.01 0.04 -0.03 -0.00 -0.02 -0.05 -0.08 -0.00 -0.02 8 6 0.01 -0.01 -0.04 -0.01 -0.01 -0.06 -0.07 0.02 0.07 9 6 0.02 -0.01 -0.05 -0.03 -0.01 -0.01 -0.06 0.01 0.06 10 6 0.02 -0.00 -0.04 -0.03 -0.02 0.08 -0.04 -0.05 -0.09 11 6 0.05 -0.03 -0.06 0.01 0.03 -0.01 -0.01 0.06 0.06 12 7 -0.04 0.02 0.13 0.01 -0.04 -0.01 0.02 -0.06 -0.09 13 7 0.03 -0.01 -0.04 0.01 0.00 0.01 -0.07 0.02 0.11 14 7 -0.10 0.04 0.26 0.09 -0.04 -0.08 0.07 -0.05 -0.10 15 8 0.04 -0.02 -0.05 -0.01 0.04 -0.05 0.08 -0.02 -0.04 16 8 0.02 -0.03 -0.03 -0.02 0.01 -0.07 0.03 0.04 0.08 17 8 0.05 -0.04 -0.04 -0.02 0.07 -0.07 0.20 0.06 0.07 18 8 0.05 -0.02 -0.12 -0.00 0.02 -0.01 -0.04 -0.01 -0.04 19 8 0.03 0.11 -0.05 0.01 -0.04 -0.04 -0.16 0.02 -0.05 20 8 0.06 -0.12 -0.11 -0.18 0.05 0.17 0.11 -0.11 -0.17 21 8 0.06 -0.04 -0.04 0.02 0.01 0.03 -0.04 0.18 0.05 22 8 0.01 0.10 0.26 0.13 -0.08 0.29 0.00 -0.06 0.14 23 1 -0.21 0.02 0.04 -0.27 0.06 -0.13 -0.14 0.01 -0.02 24 1 0.03 0.03 -0.03 0.19 -0.07 -0.28 0.03 -0.02 -0.07 25 1 0.01 0.03 -0.11 -0.01 -0.00 -0.01 -0.13 -0.06 -0.02 26 1 0.02 0.01 -0.08 -0.01 0.00 -0.04 -0.02 -0.06 -0.15 27 1 -0.00 -0.00 -0.03 -0.01 -0.03 -0.08 -0.10 0.02 0.10 28 1 0.01 -0.01 -0.06 -0.07 -0.05 -0.02 0.00 0.04 0.08 29 1 0.02 0.11 -0.11 0.04 -0.10 0.18 -0.16 -0.06 -0.17 30 1 0.07 -0.03 -0.07 0.04 0.06 -0.01 -0.06 0.01 0.07 31 1 -0.06 0.07 0.26 0.02 -0.06 -0.04 0.05 -0.12 -0.26 32 1 -0.12 0.03 0.27 0.11 -0.02 -0.11 0.08 -0.02 -0.05 33 1 -0.19 -0.00 0.34 0.10 -0.03 -0.09 0.17 -0.06 -0.17 34 1 0.03 -0.01 -0.12 -0.00 0.02 0.00 -0.06 -0.00 0.01 35 1 0.07 0.07 0.01 0.10 -0.18 0.02 -0.12 -0.07 -0.05 36 1 0.04 -0.17 -0.18 -0.14 0.12 0.32 0.07 -0.19 -0.31 37 1 0.06 -0.05 -0.04 0.04 0.03 0.03 -0.01 0.22 0.03 38 1 -0.09 0.11 0.35 -0.08 -0.04 0.47 -0.08 -0.06 0.20 39 1 0.04 -0.04 -0.03 -0.06 0.07 -0.11 0.27 0.05 0.07 40 1 -0.04 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 41 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 42 17 -0.06 -0.00 0.02 -0.00 0.00 0.00 0.02 0.00 -0.00 43 17 -0.03 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 44 17 -0.04 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 10 11 12 A A A Frequencies -- 128.2951 140.9951 152.0287 Red. masses -- 5.3900 5.4858 4.7251 Frc consts -- 0.0523 0.0643 0.0643 IR Inten -- 1.6811 7.7135 0.8909 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.05 -0.01 0.00 -0.04 0.03 -0.04 2 6 -0.04 -0.00 0.03 -0.03 -0.01 0.03 0.01 -0.02 0.01 3 6 0.09 -0.00 -0.08 0.09 0.01 -0.02 -0.11 -0.01 -0.16 4 6 0.01 0.04 -0.03 0.02 0.03 -0.04 0.02 -0.03 0.02 5 6 0.01 0.07 -0.01 0.01 0.05 -0.03 0.03 -0.00 0.04 6 6 -0.03 0.06 0.02 -0.03 0.05 -0.01 -0.01 0.03 -0.02 7 6 -0.04 0.04 0.01 -0.05 0.05 0.01 -0.03 -0.02 -0.04 8 6 -0.04 0.06 0.04 -0.05 0.07 0.05 -0.02 -0.03 0.00 9 6 -0.03 0.05 0.01 -0.01 0.05 -0.02 0.03 -0.02 0.02 10 6 -0.03 0.05 0.02 0.02 -0.04 -0.06 0.04 0.04 -0.03 11 6 0.01 -0.02 -0.01 -0.00 -0.01 -0.03 0.08 -0.04 0.04 12 7 -0.09 0.08 0.27 0.12 -0.08 -0.26 -0.01 0.05 -0.09 13 7 0.08 0.03 -0.12 0.02 0.03 0.02 -0.04 -0.02 -0.01 14 7 0.08 0.02 -0.11 -0.01 0.02 0.27 -0.13 0.06 -0.04 15 8 -0.05 0.05 0.02 -0.04 0.02 0.01 -0.00 0.06 -0.03 16 8 -0.05 0.02 0.05 -0.05 0.02 0.07 -0.03 -0.06 0.01 17 8 -0.06 -0.06 0.04 -0.03 -0.08 0.06 0.01 -0.02 0.01 18 8 0.01 0.06 -0.02 0.03 0.06 -0.05 0.04 0.11 0.12 19 8 -0.10 -0.04 0.01 -0.14 0.04 -0.01 -0.06 -0.11 -0.02 20 8 0.06 -0.15 -0.10 -0.02 0.10 0.02 0.16 0.14 -0.04 21 8 0.02 -0.09 0.01 -0.00 -0.07 -0.07 0.12 -0.14 0.16 22 8 0.15 -0.20 -0.02 0.13 -0.19 -0.03 -0.05 0.02 0.05 23 1 0.08 0.09 -0.12 0.15 0.05 -0.03 -0.32 0.12 -0.24 24 1 0.20 0.02 -0.16 0.17 0.08 -0.04 -0.03 -0.15 -0.36 25 1 0.02 0.10 -0.01 0.02 0.08 -0.04 0.07 -0.06 0.07 26 1 -0.03 0.09 0.03 -0.03 0.07 -0.00 -0.01 0.04 -0.04 27 1 -0.05 0.07 0.05 -0.07 0.08 0.07 -0.05 -0.05 0.01 28 1 -0.04 0.07 0.00 0.03 0.12 -0.02 0.05 -0.03 0.03 29 1 -0.07 0.21 -0.10 -0.02 -0.20 0.02 0.02 0.04 -0.05 30 1 0.04 -0.01 -0.03 -0.00 -0.03 -0.04 0.17 0.00 -0.00 31 1 -0.09 0.07 0.32 0.12 -0.08 -0.18 -0.02 0.09 -0.02 32 1 0.14 0.02 -0.27 -0.05 0.05 0.45 -0.18 0.01 0.01 33 1 0.02 0.10 -0.11 -0.00 -0.14 0.33 -0.12 0.08 -0.05 34 1 0.04 0.05 -0.07 0.02 0.06 -0.02 0.14 0.06 0.15 35 1 -0.05 -0.15 -0.00 -0.10 -0.06 -0.02 -0.03 -0.20 -0.04 36 1 0.01 -0.26 -0.25 -0.06 -0.02 0.05 0.12 0.04 -0.14 37 1 0.03 -0.15 0.05 -0.03 -0.14 -0.04 0.15 -0.14 0.17 38 1 0.08 -0.20 0.03 0.10 -0.24 -0.01 -0.17 0.14 0.17 39 1 -0.08 -0.05 0.09 -0.02 -0.08 0.12 -0.04 -0.02 -0.01 40 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 42 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 14 15 A A A Frequencies -- 167.5278 190.6409 212.8083 Red. masses -- 5.0504 3.9727 1.8936 Frc consts -- 0.0835 0.0851 0.0505 IR Inten -- 9.7193 10.4769 41.3056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.01 -0.01 2 6 -0.06 0.05 -0.02 0.00 -0.01 -0.05 -0.00 0.01 0.01 3 6 0.06 -0.00 0.11 0.08 -0.00 0.18 0.01 0.01 -0.02 4 6 -0.03 0.01 0.05 0.00 -0.03 -0.00 -0.02 0.03 -0.02 5 6 -0.04 -0.01 -0.04 0.01 -0.04 0.04 -0.02 0.02 0.00 6 6 -0.02 -0.02 0.02 -0.01 -0.03 -0.08 -0.00 0.01 0.02 7 6 0.01 0.01 0.02 -0.02 0.02 -0.03 0.02 0.01 0.01 8 6 0.00 -0.00 -0.02 -0.01 -0.01 -0.03 0.01 0.02 -0.01 9 6 -0.00 -0.01 0.02 0.02 -0.03 -0.02 -0.02 0.02 -0.03 10 6 0.01 -0.01 -0.03 0.01 -0.01 -0.00 -0.02 -0.00 -0.05 11 6 0.05 0.03 0.07 0.01 -0.02 -0.00 0.01 0.00 0.00 12 7 0.02 -0.01 -0.05 -0.02 -0.00 0.02 0.01 -0.00 -0.03 13 7 -0.05 0.01 0.09 -0.02 -0.04 -0.00 -0.02 0.03 0.00 14 7 0.01 -0.01 -0.03 -0.05 -0.02 -0.04 0.00 0.01 0.02 15 8 -0.05 0.04 -0.00 0.00 -0.00 -0.09 0.00 0.01 0.01 16 8 -0.06 0.00 -0.05 -0.04 -0.03 -0.04 0.01 0.02 0.00 17 8 -0.10 0.15 -0.07 0.05 0.02 -0.05 0.03 0.00 0.02 18 8 0.02 -0.14 -0.22 -0.02 0.14 0.22 -0.06 -0.00 0.02 19 8 0.03 0.08 0.00 -0.08 0.19 -0.10 0.07 -0.02 0.03 20 8 0.07 0.00 -0.04 -0.02 -0.03 0.00 -0.11 -0.11 -0.07 21 8 0.11 -0.12 0.26 0.03 -0.04 0.04 0.03 -0.07 0.06 22 8 0.03 -0.04 -0.03 0.03 -0.05 0.00 0.01 0.03 -0.01 23 1 0.21 -0.09 0.16 0.29 -0.18 0.27 -0.01 0.04 -0.04 24 1 0.02 0.09 0.23 0.03 0.19 0.39 0.01 -0.01 -0.05 25 1 -0.14 0.10 -0.10 0.07 -0.17 0.09 -0.00 0.02 0.01 26 1 -0.02 -0.03 0.05 -0.01 -0.04 -0.09 0.00 0.00 0.02 27 1 0.02 -0.02 -0.06 -0.02 -0.03 -0.04 0.02 0.04 0.00 28 1 0.02 -0.05 0.04 0.02 -0.04 -0.02 0.00 0.03 -0.02 29 1 -0.03 -0.02 -0.04 0.05 0.01 0.01 -0.03 0.01 -0.07 30 1 0.20 0.12 0.01 0.04 0.01 -0.01 0.06 0.01 -0.04 31 1 0.02 -0.03 -0.12 -0.02 0.01 -0.01 0.02 -0.03 -0.21 32 1 -0.00 0.00 0.02 -0.05 -0.04 -0.07 0.02 0.02 0.02 33 1 0.06 -0.01 -0.07 -0.05 0.02 -0.05 0.00 -0.02 0.03 34 1 -0.06 -0.11 -0.23 0.08 0.10 0.28 -0.09 0.01 0.01 35 1 0.00 0.13 0.02 -0.09 0.24 -0.09 0.06 -0.01 0.04 36 1 0.02 -0.12 -0.12 0.04 0.15 0.08 0.10 0.52 0.14 37 1 0.14 0.03 0.19 0.06 -0.10 0.08 0.13 -0.46 0.30 38 1 0.10 -0.14 -0.11 0.14 -0.26 -0.12 0.01 0.05 0.00 39 1 -0.39 0.16 -0.24 0.04 0.02 -0.09 0.45 -0.03 0.17 40 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 41 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 43 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 17 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 219.1245 227.5542 257.6270 Red. masses -- 1.3022 2.3443 2.8483 Frc consts -- 0.0368 0.0715 0.1114 IR Inten -- 157.1562 36.9882 26.4024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.04 -0.04 0.01 2 6 0.01 -0.01 0.01 0.04 -0.02 -0.00 -0.02 -0.02 -0.00 3 6 -0.01 0.00 -0.01 0.02 0.02 -0.01 0.03 0.04 -0.02 4 6 0.02 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.03 0.03 5 6 0.02 0.00 -0.00 -0.02 0.01 0.00 -0.02 0.04 -0.02 6 6 0.00 0.01 0.00 0.01 0.01 0.01 -0.03 0.04 -0.01 7 6 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.04 -0.01 8 6 -0.00 -0.01 0.01 0.00 0.02 -0.00 -0.00 -0.02 -0.02 9 6 0.02 -0.01 0.01 -0.04 0.03 -0.04 -0.00 -0.03 0.00 10 6 0.02 0.00 -0.01 -0.04 -0.02 -0.04 -0.01 -0.03 0.00 11 6 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.03 -0.01 0.02 12 7 0.01 0.02 0.01 -0.02 -0.03 -0.04 -0.02 -0.03 -0.02 13 7 -0.00 -0.01 0.02 -0.00 0.01 -0.06 -0.05 -0.04 0.05 14 7 -0.03 0.01 -0.01 0.00 -0.01 0.03 -0.08 -0.03 -0.05 15 8 0.00 0.01 0.01 0.03 0.02 0.01 -0.03 0.01 0.01 16 8 -0.01 -0.02 0.02 0.03 -0.00 0.02 -0.01 -0.02 -0.02 17 8 -0.03 -0.03 0.01 -0.01 -0.09 0.02 -0.02 -0.07 0.02 18 8 0.06 0.01 -0.03 -0.10 0.02 0.07 0.16 0.14 -0.08 19 8 -0.03 0.00 -0.00 0.06 -0.01 0.03 0.13 0.04 0.02 20 8 -0.02 -0.06 -0.02 -0.09 -0.04 -0.03 -0.01 -0.01 0.02 21 8 0.01 0.04 -0.00 0.07 0.04 0.13 -0.04 0.06 0.07 22 8 -0.00 -0.02 -0.00 0.02 0.02 -0.01 0.04 -0.03 -0.03 23 1 -0.01 0.02 -0.01 0.02 0.02 -0.01 0.04 0.06 -0.03 24 1 0.00 -0.00 -0.02 0.02 0.01 -0.01 0.05 0.05 -0.04 25 1 0.01 0.02 -0.01 0.04 -0.00 0.02 -0.06 0.06 -0.03 26 1 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.00 27 1 -0.01 -0.02 0.02 0.01 0.07 0.03 -0.03 -0.04 -0.02 28 1 0.03 -0.01 0.01 -0.03 0.05 -0.05 0.00 -0.06 0.01 29 1 0.02 0.03 -0.02 -0.05 -0.04 -0.03 0.00 -0.04 0.02 30 1 -0.00 -0.01 0.02 0.10 -0.03 -0.08 -0.03 -0.00 0.03 31 1 0.02 0.01 -0.16 -0.02 -0.03 0.01 -0.02 -0.02 -0.03 32 1 -0.04 -0.01 -0.04 0.01 0.01 0.05 -0.12 -0.07 -0.04 33 1 -0.05 0.04 -0.01 -0.01 -0.06 0.06 -0.05 0.02 -0.10 34 1 0.09 0.00 -0.02 -0.11 0.03 0.05 0.32 0.07 -0.03 35 1 -0.03 -0.02 -0.01 0.06 0.01 0.04 0.13 0.09 0.10 36 1 0.23 0.71 0.20 -0.20 -0.38 -0.09 -0.09 -0.24 -0.04 37 1 -0.06 0.39 -0.21 0.06 0.64 -0.21 -0.03 0.27 -0.05 38 1 -0.01 -0.00 0.01 0.02 0.06 -0.01 0.03 0.01 -0.01 39 1 -0.35 0.00 -0.09 -0.42 -0.05 -0.05 0.64 -0.12 0.30 40 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 41 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 42 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 43 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 44 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 262.6895 264.6540 276.9368 Red. masses -- 23.7767 25.3255 1.8828 Frc consts -- 0.9667 1.0451 0.0851 IR Inten -- 0.1488 0.6874 62.1696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 2 6 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.03 3 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.01 4 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 5 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 6 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 7 6 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 8 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.02 9 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.01 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 0.01 11 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 12 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.03 13 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.03 0.01 0.00 14 7 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.06 0.00 0.02 15 8 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.04 0.03 -0.03 16 8 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.04 -0.01 -0.03 17 8 -0.01 -0.03 0.01 0.01 0.01 -0.00 -0.05 -0.08 -0.00 18 8 0.02 0.02 -0.01 0.00 0.01 -0.00 -0.09 -0.09 0.01 19 8 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.05 0.02 -0.05 20 8 0.00 0.00 0.01 0.00 -0.00 0.00 0.06 0.04 0.02 21 8 -0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.01 0.06 22 8 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.01 23 1 -0.01 0.02 -0.03 0.02 -0.01 0.01 -0.01 -0.01 -0.01 24 1 0.02 0.00 -0.04 -0.01 0.01 0.02 0.01 -0.01 -0.01 25 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 26 1 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.03 27 1 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.04 28 1 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 29 1 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.05 0.03 0.01 30 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.04 32 1 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.09 0.03 0.02 33 1 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.05 -0.02 0.04 34 1 0.03 0.02 0.01 0.03 -0.01 -0.02 -0.20 -0.04 -0.00 35 1 -0.01 0.06 -0.02 0.03 -0.04 0.03 -0.05 0.01 -0.08 36 1 -0.00 -0.03 0.00 0.01 0.01 0.00 0.12 0.22 0.04 37 1 -0.01 0.12 -0.04 0.00 -0.05 0.02 -0.06 0.46 -0.20 38 1 0.01 -0.09 -0.01 -0.00 0.12 0.02 0.00 -0.05 -0.01 39 1 0.21 -0.05 0.11 -0.09 0.02 -0.05 0.65 -0.14 0.33 40 1 -0.09 -0.22 -0.35 -0.19 0.35 -0.16 -0.00 -0.00 0.01 41 6 -0.06 -0.15 -0.24 -0.14 0.25 -0.12 -0.00 0.00 0.00 42 17 -0.24 0.33 -0.21 -0.05 -0.35 -0.33 0.01 -0.01 0.00 43 17 0.10 -0.40 -0.15 0.24 -0.15 0.42 0.00 0.00 0.00 44 17 0.16 0.13 0.45 -0.14 0.41 -0.04 -0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 290.5176 306.5160 310.7031 Red. masses -- 4.5062 1.3720 2.2418 Frc consts -- 0.2241 0.0759 0.1275 IR Inten -- 24.1618 95.4530 78.2941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 -0.00 -0.02 0.00 0.00 -0.03 -0.02 2 6 -0.03 -0.03 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 3 6 0.12 0.11 -0.16 -0.01 0.02 -0.01 -0.01 0.01 -0.01 4 6 -0.03 -0.03 0.05 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 5 6 -0.05 -0.03 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.02 6 6 0.00 -0.02 -0.03 0.00 0.01 -0.00 -0.00 0.03 0.02 7 6 0.07 0.07 -0.06 -0.01 0.02 0.01 -0.00 0.01 -0.01 8 6 0.05 0.05 0.02 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 9 6 0.02 0.02 0.04 0.01 -0.01 -0.00 0.02 -0.03 -0.01 10 6 0.03 -0.00 0.04 0.02 -0.01 0.01 0.03 -0.02 0.01 11 6 -0.05 -0.02 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.01 12 7 0.04 -0.01 0.03 0.00 -0.01 0.01 -0.01 -0.02 0.00 13 7 -0.06 -0.04 0.15 0.00 -0.02 0.00 0.02 -0.03 -0.06 14 7 -0.05 -0.05 -0.04 -0.02 -0.01 -0.01 -0.02 -0.03 0.01 15 8 -0.02 -0.04 -0.02 0.00 0.02 -0.00 0.00 0.10 -0.01 16 8 0.04 0.03 0.03 -0.01 -0.01 -0.00 -0.03 -0.04 -0.00 17 8 -0.05 -0.09 0.03 0.00 -0.01 0.00 -0.03 -0.08 0.02 18 8 -0.05 -0.03 0.01 -0.04 -0.03 0.01 -0.03 -0.04 -0.01 19 8 -0.06 0.08 -0.11 0.00 0.09 -0.01 0.02 0.02 -0.00 20 8 0.01 -0.05 0.04 0.02 0.00 0.01 0.04 0.02 0.02 21 8 -0.05 -0.06 -0.01 -0.00 0.03 -0.00 -0.01 0.20 0.04 22 8 0.17 0.22 -0.03 0.01 -0.09 -0.04 -0.00 -0.00 0.01 23 1 -0.03 0.22 -0.22 0.03 0.06 -0.02 -0.03 0.03 -0.03 24 1 0.18 -0.01 -0.31 -0.03 0.00 -0.01 0.02 0.00 -0.05 25 1 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.06 0.01 26 1 0.01 -0.08 0.03 -0.00 0.03 -0.02 0.00 0.00 0.01 27 1 0.02 0.03 0.03 -0.01 -0.02 -0.00 -0.01 -0.04 -0.00 28 1 0.03 0.00 0.05 0.01 -0.01 -0.00 0.02 -0.03 -0.01 29 1 0.02 -0.01 0.04 0.03 -0.01 0.01 0.05 -0.02 0.02 30 1 -0.06 -0.01 0.04 -0.01 -0.01 -0.00 -0.02 -0.04 -0.02 31 1 0.06 -0.04 -0.26 -0.00 0.00 0.02 -0.02 0.02 0.11 32 1 -0.06 -0.08 -0.07 -0.02 -0.03 -0.02 -0.04 -0.05 -0.01 33 1 0.02 0.02 -0.12 -0.03 0.00 -0.01 -0.09 -0.02 0.05 34 1 -0.13 0.01 0.09 -0.08 -0.01 -0.01 -0.04 -0.04 -0.08 35 1 -0.04 -0.02 -0.18 0.17 -0.15 0.17 -0.05 0.15 -0.05 36 1 -0.03 -0.18 0.01 0.03 0.03 0.02 0.07 0.12 0.04 37 1 -0.04 -0.22 0.08 0.05 -0.09 0.08 0.31 -0.47 0.49 38 1 0.11 0.04 -0.01 -0.05 0.90 0.19 0.01 -0.42 -0.08 39 1 -0.46 -0.05 -0.05 -0.05 -0.01 -0.01 -0.25 -0.06 0.03 40 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 41 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 42 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 43 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 44 17 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 313.5878 328.3377 332.6686 Red. masses -- 3.6133 4.3034 3.2180 Frc consts -- 0.2093 0.2733 0.2098 IR Inten -- 13.4213 24.0759 15.1796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.03 0.03 0.08 0.01 -0.05 -0.04 2 6 0.01 0.07 -0.01 0.03 0.02 -0.01 0.01 -0.00 0.05 3 6 0.02 -0.02 0.05 -0.11 -0.00 -0.03 -0.01 0.08 -0.10 4 6 0.06 -0.02 -0.02 0.01 0.02 0.02 0.01 -0.02 -0.01 5 6 0.07 -0.01 0.04 -0.01 0.00 -0.02 -0.01 0.02 0.01 6 6 0.04 0.02 0.06 -0.02 0.03 -0.02 -0.01 0.04 0.03 7 6 0.01 -0.01 0.04 -0.04 0.00 -0.03 -0.01 0.06 0.03 8 6 0.01 0.01 0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.03 9 6 0.03 -0.00 -0.02 -0.03 -0.01 0.03 0.03 -0.03 0.00 10 6 0.03 -0.02 -0.00 -0.03 0.01 0.03 0.03 -0.04 0.01 11 6 0.09 0.05 -0.04 0.09 0.03 -0.03 -0.01 -0.03 0.04 12 7 0.06 0.00 -0.03 0.00 0.02 0.03 0.00 -0.03 -0.01 13 7 -0.00 -0.04 0.04 -0.08 0.04 0.20 0.04 -0.05 -0.10 14 7 -0.17 0.03 -0.08 0.01 0.00 -0.04 -0.08 -0.02 -0.01 15 8 0.00 0.16 0.00 0.03 0.08 -0.03 -0.01 0.03 0.01 16 8 -0.04 0.03 -0.01 0.02 0.03 0.00 -0.08 -0.08 0.04 17 8 -0.04 0.01 0.00 0.00 -0.11 0.04 0.13 0.17 0.01 18 8 0.03 -0.11 0.01 -0.08 -0.02 0.01 -0.08 -0.06 0.01 19 8 -0.13 -0.05 0.02 0.18 0.10 -0.00 0.06 0.10 0.04 20 8 -0.09 -0.10 0.01 0.04 0.02 0.01 0.02 -0.02 0.03 21 8 0.10 0.02 -0.09 0.10 -0.09 -0.15 -0.03 -0.06 -0.03 22 8 -0.01 0.03 0.02 -0.08 -0.15 0.00 0.04 -0.01 -0.02 23 1 0.05 -0.05 0.07 -0.13 0.06 -0.06 -0.10 0.27 -0.18 24 1 -0.02 0.00 0.10 -0.04 -0.03 -0.10 0.08 -0.03 -0.28 25 1 0.13 0.06 0.03 0.02 0.01 -0.01 0.02 0.05 0.01 26 1 0.04 0.05 0.07 -0.02 0.02 -0.07 -0.00 0.02 0.04 27 1 0.05 -0.00 -0.01 -0.06 -0.04 -0.01 -0.05 -0.02 0.05 28 1 0.04 0.04 -0.03 -0.05 -0.02 0.02 0.04 -0.01 0.00 29 1 0.05 -0.03 0.02 -0.04 0.02 0.01 0.05 -0.05 0.03 30 1 0.09 0.08 -0.02 0.09 0.05 -0.02 -0.04 -0.06 0.05 31 1 0.07 -0.02 -0.20 0.03 -0.05 -0.25 -0.02 0.02 0.17 32 1 -0.28 -0.13 -0.16 0.04 0.03 -0.06 -0.15 -0.11 -0.06 33 1 -0.24 0.19 -0.10 0.16 0.06 -0.17 -0.24 0.03 0.08 34 1 -0.04 -0.08 -0.03 -0.23 0.05 0.11 -0.16 -0.03 -0.06 35 1 -0.11 -0.14 -0.06 0.07 0.39 0.10 0.00 0.22 0.06 36 1 -0.21 -0.48 -0.00 0.02 -0.02 -0.05 0.04 0.03 0.06 37 1 0.05 0.01 -0.10 -0.06 -0.06 -0.21 -0.19 0.29 -0.26 38 1 0.02 0.05 -0.01 -0.10 -0.45 -0.04 -0.00 -0.35 -0.05 39 1 0.31 -0.02 0.19 -0.23 -0.08 0.11 0.17 0.16 -0.18 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 41 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 42 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 43 17 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 17 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 28 29 30 A A A Frequencies -- 349.2272 351.9609 369.0325 Red. masses -- 6.0406 4.3338 1.4436 Frc consts -- 0.4341 0.3163 0.1158 IR Inten -- 8.5901 10.4175 141.4444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.05 -0.09 -0.09 -0.02 -0.02 0.01 -0.00 2 6 0.02 0.07 -0.02 0.01 0.08 -0.03 0.02 0.00 0.01 3 6 -0.09 0.02 -0.04 0.10 0.01 0.07 -0.01 0.01 -0.03 4 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.02 0.01 0.00 0.01 5 6 0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.02 -0.01 0.03 6 6 -0.01 0.00 0.03 -0.02 0.02 -0.01 0.02 0.00 0.03 7 6 -0.04 0.02 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 8 6 0.01 0.05 0.01 -0.04 0.03 0.03 0.01 -0.01 0.00 9 6 -0.02 0.02 0.08 -0.07 -0.01 0.08 0.00 -0.02 -0.01 10 6 0.00 -0.06 0.06 -0.08 -0.08 0.05 -0.01 -0.02 -0.03 11 6 -0.00 0.03 -0.04 0.05 0.03 -0.04 0.02 0.00 0.01 12 7 0.01 -0.07 -0.02 -0.14 -0.11 -0.02 -0.05 -0.02 -0.02 13 7 0.04 -0.07 -0.13 -0.08 -0.03 -0.07 -0.02 0.01 -0.00 14 7 -0.08 -0.06 0.00 0.01 -0.14 0.02 -0.02 -0.01 -0.02 15 8 0.07 -0.11 0.13 -0.01 0.15 -0.06 0.02 0.00 0.04 16 8 0.28 0.28 -0.03 -0.03 0.11 0.01 0.04 -0.01 -0.00 17 8 -0.18 0.04 -0.06 0.05 -0.01 0.03 -0.04 0.01 -0.01 18 8 -0.02 0.01 0.02 -0.01 0.03 -0.01 0.02 -0.03 0.02 19 8 -0.04 0.10 -0.03 0.03 -0.10 0.05 -0.03 0.05 -0.02 20 8 0.09 -0.04 0.04 0.13 0.04 0.03 -0.04 0.00 -0.02 21 8 0.03 -0.02 0.05 0.07 -0.06 -0.09 0.02 0.00 -0.02 22 8 -0.06 -0.09 0.01 0.07 0.11 0.00 0.01 -0.00 -0.00 23 1 -0.13 0.10 -0.08 0.18 -0.11 0.12 -0.04 0.07 -0.05 24 1 -0.03 -0.03 -0.13 0.04 0.10 0.19 0.01 -0.03 -0.08 25 1 0.03 0.00 0.00 0.00 0.03 -0.01 0.03 0.01 0.02 26 1 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.02 0.01 0.03 27 1 -0.02 0.00 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.01 28 1 -0.05 0.09 0.04 -0.11 0.02 0.05 0.03 -0.02 0.00 29 1 -0.07 -0.11 0.04 -0.15 -0.12 0.02 0.01 -0.02 -0.02 30 1 0.04 0.12 -0.02 0.07 0.08 -0.01 0.01 -0.01 0.01 31 1 0.00 -0.04 -0.05 -0.18 -0.04 0.28 -0.10 0.06 0.46 32 1 -0.12 -0.19 -0.20 0.07 -0.05 0.07 -0.09 0.10 0.46 33 1 -0.45 0.01 0.23 0.08 -0.22 0.00 0.56 -0.12 -0.38 34 1 0.02 -0.01 -0.02 0.05 -0.00 -0.04 0.05 -0.05 -0.04 35 1 -0.05 0.12 -0.01 0.06 -0.18 0.04 -0.04 0.05 -0.03 36 1 0.15 0.16 0.02 0.25 0.43 -0.02 -0.02 0.06 0.02 37 1 0.06 0.01 0.04 -0.05 0.04 -0.17 -0.00 -0.01 -0.01 38 1 -0.10 -0.26 0.01 0.11 0.22 -0.01 -0.01 -0.05 0.00 39 1 0.20 0.01 0.11 -0.04 0.01 0.07 0.07 0.00 0.02 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.01 -0.01 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 42 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.02 43 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 44 17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.01 31 32 33 A A A Frequencies -- 372.6980 390.6807 406.9277 Red. masses -- 9.6516 3.1000 4.8295 Frc consts -- 0.7899 0.2788 0.4712 IR Inten -- 6.7569 19.6524 31.1299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.11 0.02 -0.00 0.00 0.03 -0.06 2 6 0.01 -0.01 0.01 0.04 -0.03 0.03 -0.06 0.07 0.01 3 6 0.00 0.01 0.00 0.01 0.02 -0.04 -0.02 -0.09 -0.04 4 6 0.01 0.00 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.07 5 6 0.01 0.01 -0.01 0.04 -0.01 0.04 0.06 -0.08 0.13 6 6 0.01 0.01 0.01 0.05 0.00 0.06 0.03 -0.06 0.01 7 6 -0.00 0.01 0.00 0.02 0.01 0.03 0.05 -0.09 -0.06 8 6 0.01 -0.01 -0.00 0.02 -0.05 0.00 0.01 0.02 0.02 9 6 0.01 -0.01 -0.01 -0.02 -0.04 -0.02 -0.01 0.03 0.06 10 6 0.00 -0.01 -0.02 -0.07 0.01 -0.03 -0.04 -0.00 -0.02 11 6 0.01 -0.00 0.01 0.06 -0.02 0.02 -0.07 0.03 0.05 12 7 -0.02 -0.01 -0.01 -0.13 -0.01 -0.02 -0.04 0.00 -0.07 13 7 -0.00 -0.00 0.01 -0.12 0.05 0.01 0.02 0.03 -0.09 14 7 -0.03 0.00 -0.02 0.14 -0.05 0.05 0.05 0.05 0.02 15 8 0.02 -0.02 0.03 0.05 0.02 0.07 -0.07 0.10 -0.09 16 8 0.03 -0.01 -0.01 0.02 -0.11 0.00 -0.03 0.13 0.02 17 8 -0.03 0.01 -0.01 -0.08 0.05 -0.04 0.08 -0.05 0.11 18 8 0.03 0.02 -0.01 0.07 -0.03 0.03 0.17 -0.13 0.05 19 8 -0.03 0.00 -0.00 -0.06 0.08 -0.02 0.09 0.09 -0.14 20 8 -0.02 -0.00 -0.01 -0.03 0.05 -0.03 -0.07 -0.03 -0.04 21 8 0.01 0.01 -0.00 0.05 0.03 -0.05 -0.08 -0.06 0.04 22 8 0.00 0.01 0.00 0.03 0.01 -0.01 -0.02 -0.02 0.00 23 1 0.01 0.01 0.00 -0.03 0.12 -0.08 -0.10 -0.07 -0.07 24 1 0.00 0.01 0.00 0.03 -0.05 -0.12 -0.03 -0.16 -0.10 25 1 0.01 0.02 -0.01 0.07 0.02 0.03 0.01 -0.09 0.11 26 1 0.01 0.02 0.00 0.05 0.00 0.06 0.03 -0.02 0.08 27 1 0.00 -0.01 0.00 0.04 -0.02 0.02 0.05 0.02 -0.02 28 1 0.02 -0.02 -0.00 -0.03 -0.07 -0.01 0.02 0.04 0.07 29 1 0.01 -0.01 -0.01 -0.05 0.03 -0.04 -0.08 -0.02 -0.04 30 1 0.00 -0.01 0.01 0.03 -0.07 0.00 -0.07 0.10 0.10 31 1 -0.05 0.04 0.33 -0.11 -0.04 -0.30 -0.07 0.05 0.23 32 1 -0.12 0.06 0.35 0.40 0.06 -0.41 0.07 0.04 -0.06 33 1 0.42 -0.06 -0.31 -0.32 -0.09 0.39 -0.22 -0.00 0.24 34 1 0.06 0.00 -0.02 0.10 -0.04 0.01 0.32 -0.20 -0.12 35 1 -0.02 -0.04 -0.01 -0.04 0.03 -0.03 -0.03 0.34 -0.12 36 1 -0.01 0.04 0.02 -0.06 -0.05 -0.08 -0.08 -0.07 -0.02 37 1 0.01 -0.02 0.01 0.02 -0.04 -0.03 -0.14 0.00 -0.01 38 1 0.01 -0.05 -0.01 0.01 -0.03 -0.01 -0.04 0.11 0.05 39 1 0.05 -0.00 0.01 0.21 0.02 -0.01 -0.26 -0.02 0.13 40 1 -0.30 -0.09 0.14 -0.01 -0.00 0.01 -0.01 -0.00 0.01 41 6 -0.29 -0.10 0.14 -0.01 -0.00 0.00 -0.01 -0.00 0.00 42 17 0.15 -0.02 0.22 0.00 -0.00 0.01 0.01 -0.00 0.01 43 17 0.02 -0.19 -0.18 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 44 17 -0.08 0.24 -0.08 -0.00 0.01 -0.00 -0.01 0.01 -0.00 34 35 36 A A A Frequencies -- 420.9035 436.8991 465.7590 Red. masses -- 1.5163 3.7078 5.2800 Frc consts -- 0.1583 0.4170 0.6748 IR Inten -- 106.4010 6.5314 14.9886 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.04 -0.04 -0.03 0.07 -0.07 -0.06 0.04 2 6 0.02 -0.01 0.02 -0.05 0.03 -0.07 0.03 0.04 0.03 3 6 0.01 -0.01 0.01 -0.03 0.07 -0.03 -0.04 -0.02 0.04 4 6 -0.01 0.02 0.03 0.02 -0.01 -0.07 -0.07 -0.00 -0.03 5 6 -0.02 0.03 -0.01 0.05 -0.10 -0.02 -0.06 0.12 0.05 6 6 0.00 0.02 -0.01 -0.02 -0.05 0.00 0.01 0.09 0.09 7 6 0.00 -0.01 -0.03 -0.03 0.05 0.10 0.04 0.00 -0.02 8 6 0.00 -0.03 -0.01 -0.03 0.08 -0.00 0.12 -0.05 -0.07 9 6 -0.01 -0.03 0.00 0.08 0.02 -0.11 0.13 -0.06 -0.16 10 6 -0.01 -0.03 -0.03 0.09 -0.01 -0.06 0.14 0.02 -0.09 11 6 0.01 0.00 0.03 -0.01 0.06 -0.11 -0.11 0.00 -0.03 12 7 0.00 -0.04 -0.07 -0.03 -0.02 -0.00 -0.02 0.01 0.07 13 7 0.02 0.02 0.08 -0.07 0.01 0.09 -0.07 -0.03 0.03 14 7 0.02 0.05 -0.04 0.05 -0.06 -0.02 0.01 -0.12 0.01 15 8 0.02 0.00 0.02 -0.05 -0.12 -0.02 0.03 0.16 0.06 16 8 0.03 -0.03 -0.00 -0.09 0.11 -0.02 0.14 0.03 -0.06 17 8 -0.02 -0.01 0.01 0.09 -0.04 -0.00 0.13 -0.02 0.09 18 8 -0.04 0.02 -0.02 0.08 -0.05 0.03 -0.05 0.05 -0.06 19 8 -0.00 -0.02 -0.03 -0.03 0.01 0.14 -0.09 -0.02 -0.04 20 8 -0.02 0.00 -0.02 -0.02 0.03 -0.01 -0.03 0.06 -0.00 21 8 0.00 -0.02 -0.01 0.04 0.02 0.04 -0.11 -0.13 0.05 22 8 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.06 -0.05 0.02 23 1 0.04 -0.07 0.04 -0.07 0.24 -0.10 0.00 -0.10 0.08 24 1 0.00 0.04 0.06 0.01 -0.05 -0.16 -0.06 0.05 0.12 25 1 -0.04 0.04 -0.01 0.09 -0.13 0.00 -0.04 0.23 0.02 26 1 0.00 0.01 -0.02 -0.03 -0.01 0.01 0.02 0.02 0.10 27 1 -0.02 -0.02 0.01 0.01 0.06 -0.05 0.12 -0.04 -0.07 28 1 0.02 -0.05 0.02 0.14 0.13 -0.12 0.22 -0.08 -0.11 29 1 -0.02 -0.06 -0.02 0.18 0.02 -0.02 0.31 0.09 -0.02 30 1 -0.01 -0.01 0.03 0.06 0.12 -0.13 -0.09 -0.04 -0.08 31 1 -0.08 0.11 0.76 -0.11 0.16 0.50 -0.04 0.08 -0.12 32 1 -0.06 -0.12 -0.26 0.13 -0.07 -0.24 0.12 -0.04 -0.10 33 1 -0.38 0.22 0.17 -0.11 0.02 0.06 0.04 -0.13 -0.01 34 1 -0.09 0.05 0.02 0.00 -0.01 0.21 0.10 -0.03 -0.32 35 1 0.00 -0.03 -0.04 0.03 -0.10 0.18 0.00 -0.22 -0.07 36 1 0.01 0.10 0.02 -0.01 0.04 0.10 -0.06 -0.06 0.13 37 1 -0.04 -0.02 -0.02 0.15 0.02 0.07 -0.16 0.05 -0.06 38 1 0.02 0.03 0.00 -0.03 -0.14 -0.02 -0.05 -0.10 -0.00 39 1 -0.02 -0.01 0.03 -0.10 -0.02 -0.01 -0.23 0.02 0.03 40 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 41 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 42 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 43 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 486.1362 494.7015 503.2924 Red. masses -- 1.3389 1.4672 3.0304 Frc consts -- 0.1864 0.2116 0.4523 IR Inten -- 188.1971 101.1596 45.7750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.04 0.02 -0.03 0.07 -0.08 0.02 2 6 -0.01 0.01 0.03 -0.01 0.00 0.02 0.01 0.01 -0.00 3 6 0.01 -0.04 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 4 6 0.00 0.01 -0.04 0.02 0.03 -0.00 -0.01 -0.07 0.01 5 6 0.00 0.00 -0.04 0.03 0.01 -0.01 -0.01 -0.02 0.00 6 6 0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 -0.01 0.01 7 6 0.02 -0.03 -0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 8 6 0.01 0.02 0.03 0.01 -0.01 -0.02 0.01 -0.01 0.03 9 6 0.03 0.02 -0.04 0.03 -0.01 -0.00 -0.07 -0.00 0.01 10 6 0.04 -0.01 -0.01 0.02 -0.03 0.03 -0.09 0.06 -0.10 11 6 0.01 0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.02 0.00 12 7 -0.01 -0.01 0.01 -0.04 -0.01 -0.03 0.04 0.01 0.10 13 7 -0.03 0.01 -0.00 -0.04 0.05 -0.05 0.10 -0.13 0.03 14 7 -0.01 -0.04 -0.00 -0.00 0.02 -0.01 -0.01 -0.07 0.01 15 8 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.01 0.06 -0.01 16 8 -0.02 -0.01 0.03 0.01 -0.01 -0.01 0.02 0.03 0.01 17 8 -0.03 0.03 0.03 0.01 -0.00 0.03 -0.01 0.01 -0.01 18 8 -0.01 0.03 -0.02 0.05 -0.01 -0.04 0.06 -0.01 -0.03 19 8 0.02 -0.04 -0.01 -0.00 0.00 -0.03 -0.00 0.02 0.01 20 8 0.01 -0.01 0.01 0.03 -0.06 0.04 -0.08 0.17 -0.13 21 8 0.01 0.01 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.01 22 8 0.01 -0.02 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 23 1 -0.02 -0.06 -0.01 0.01 -0.04 0.03 -0.01 0.04 -0.02 24 1 -0.00 -0.05 -0.01 -0.01 0.03 0.04 0.00 -0.05 -0.04 25 1 0.02 0.01 -0.03 0.01 0.02 -0.01 -0.02 0.00 -0.01 26 1 0.00 -0.00 0.01 0.01 0.05 0.02 0.01 -0.04 0.02 27 1 0.03 0.04 0.03 -0.00 -0.01 -0.01 0.03 -0.01 0.02 28 1 0.05 0.05 -0.04 0.02 -0.03 0.00 -0.06 0.02 0.00 29 1 0.08 0.00 0.01 0.05 -0.03 0.05 -0.16 0.07 -0.15 30 1 0.01 -0.01 -0.03 -0.03 0.01 0.03 -0.02 0.01 0.04 31 1 -0.02 0.03 0.03 -0.05 0.02 -0.04 0.08 -0.10 -0.02 32 1 0.02 -0.02 -0.04 0.01 0.05 0.04 -0.08 -0.13 0.07 33 1 0.02 -0.02 -0.03 0.02 -0.02 -0.01 -0.02 -0.05 0.01 34 1 -0.13 0.09 0.17 -0.54 0.28 0.68 -0.44 0.24 0.66 35 1 -0.44 0.66 -0.40 0.15 -0.23 0.09 -0.01 0.03 0.01 36 1 0.01 -0.00 0.04 0.03 -0.05 0.03 -0.10 0.12 -0.11 37 1 0.02 0.01 -0.00 -0.02 -0.01 0.02 -0.00 -0.01 0.01 38 1 -0.01 0.30 0.09 -0.00 -0.10 -0.02 0.00 0.01 -0.00 39 1 0.03 0.03 0.03 -0.04 0.00 0.03 0.03 0.01 -0.01 40 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 41 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 512.9452 532.5887 534.5982 Red. masses -- 3.6853 3.7941 4.6244 Frc consts -- 0.5713 0.6341 0.7787 IR Inten -- 73.3605 68.6979 43.2000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 0.01 -0.01 -0.01 0.04 -0.00 0.07 2 6 -0.01 0.04 0.13 -0.04 0.03 -0.02 -0.08 0.04 0.04 3 6 -0.00 -0.06 -0.01 -0.02 -0.13 -0.02 0.03 -0.06 -0.02 4 6 0.01 -0.02 -0.02 -0.04 0.02 -0.03 0.06 0.05 -0.11 5 6 -0.05 -0.08 -0.05 -0.07 0.01 -0.08 0.13 0.07 -0.02 6 6 -0.11 -0.07 -0.06 0.11 -0.11 0.05 0.01 0.05 0.11 7 6 -0.03 -0.03 -0.09 0.18 -0.11 0.14 0.00 -0.05 -0.06 8 6 -0.03 0.04 0.05 0.15 -0.04 0.08 -0.04 -0.07 -0.08 9 6 0.08 0.03 -0.06 -0.03 0.02 0.03 -0.09 -0.07 -0.07 10 6 0.11 0.03 -0.06 -0.03 0.01 0.04 -0.12 -0.07 0.01 11 6 0.07 0.02 0.04 0.01 0.03 -0.04 0.01 0.07 -0.08 12 7 0.02 0.03 0.04 0.02 -0.01 -0.03 -0.02 -0.07 0.05 13 7 -0.01 -0.03 -0.03 -0.00 0.01 0.00 0.06 0.02 0.04 14 7 0.01 -0.06 0.01 -0.00 0.00 -0.01 -0.07 0.01 -0.01 15 8 -0.03 -0.01 -0.00 -0.03 0.01 -0.03 -0.09 -0.14 0.15 16 8 -0.01 -0.01 0.11 -0.08 -0.00 0.00 -0.05 0.00 -0.04 17 8 -0.12 0.11 0.13 0.00 -0.00 0.01 0.09 0.03 0.14 18 8 -0.02 0.03 0.00 -0.06 0.16 -0.06 -0.00 -0.01 0.03 19 8 0.07 0.01 -0.12 -0.05 0.12 0.00 0.01 0.03 -0.13 20 8 -0.04 0.02 -0.01 0.02 -0.04 0.02 0.04 0.07 -0.01 21 8 0.08 0.04 -0.05 0.03 0.01 -0.01 0.05 0.04 0.02 22 8 -0.02 0.03 -0.00 -0.05 -0.01 -0.01 0.03 0.04 -0.00 23 1 0.01 -0.17 0.03 -0.16 0.12 -0.13 0.03 -0.15 0.01 24 1 -0.02 -0.00 0.07 -0.06 -0.43 -0.22 0.02 -0.00 0.04 25 1 -0.03 -0.12 -0.04 -0.08 0.02 -0.10 0.24 0.15 -0.01 26 1 -0.11 -0.10 -0.05 0.13 -0.27 0.23 -0.01 0.19 0.22 27 1 -0.12 0.07 0.15 0.37 0.02 -0.04 -0.03 -0.05 -0.07 28 1 0.17 0.12 -0.05 -0.08 0.02 0.01 -0.21 -0.07 -0.12 29 1 0.21 0.07 -0.03 -0.08 -0.03 0.03 -0.16 -0.08 -0.01 30 1 0.06 -0.03 0.01 0.04 0.05 -0.05 0.07 0.06 -0.14 31 1 -0.01 0.11 0.06 0.00 0.01 0.11 0.05 -0.25 -0.27 32 1 0.05 -0.02 0.00 -0.04 -0.02 0.05 -0.10 -0.09 -0.16 33 1 -0.00 -0.10 0.04 -0.03 -0.00 0.02 0.08 0.19 -0.20 34 1 0.14 -0.05 -0.04 0.07 0.09 0.01 0.02 -0.03 -0.17 35 1 0.41 -0.45 0.27 0.16 -0.24 0.13 0.10 -0.10 -0.02 36 1 -0.05 -0.05 0.11 0.04 0.02 -0.03 0.05 0.14 -0.12 37 1 0.01 0.02 -0.05 0.03 0.01 -0.02 0.13 0.06 0.02 38 1 -0.00 -0.14 -0.05 -0.03 -0.13 -0.05 0.04 -0.01 -0.01 39 1 0.07 0.09 0.15 0.00 0.00 0.04 -0.11 0.05 0.08 40 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 41 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 42 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 44 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 561.2472 597.9433 620.5446 Red. masses -- 3.1648 1.5563 5.3879 Frc consts -- 0.5874 0.3278 1.2224 IR Inten -- 104.5346 195.6284 9.0710 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.11 0.02 -0.05 -0.04 -0.00 0.02 0.01 2 6 -0.03 0.07 -0.01 0.01 -0.02 0.00 -0.01 0.10 0.03 3 6 0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.01 0.09 0.02 4 6 -0.00 -0.07 0.08 -0.02 0.02 -0.04 0.09 0.02 -0.01 5 6 -0.09 -0.03 -0.01 0.03 0.01 0.01 0.16 -0.01 -0.15 6 6 -0.09 -0.03 0.03 0.02 0.02 0.01 0.20 0.03 -0.19 7 6 -0.03 0.01 0.03 0.00 -0.00 -0.02 0.03 0.03 0.03 8 6 0.00 -0.11 -0.06 -0.01 0.04 0.01 0.03 -0.12 0.10 9 6 0.05 -0.14 0.03 -0.02 0.05 -0.04 0.05 -0.14 -0.00 10 6 0.03 0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.11 -0.07 11 6 0.06 0.06 0.03 -0.02 -0.01 -0.04 -0.06 0.10 0.03 12 7 -0.04 0.05 0.01 -0.01 -0.00 0.04 -0.10 -0.07 0.06 13 7 0.02 -0.04 -0.03 -0.04 0.02 0.07 0.03 0.03 -0.01 14 7 0.08 0.09 -0.03 0.06 0.00 -0.09 -0.00 0.05 -0.03 15 8 -0.03 -0.06 0.05 0.01 0.01 0.01 0.11 -0.03 -0.14 16 8 0.00 0.05 -0.08 -0.01 -0.03 0.02 -0.03 0.03 0.06 17 8 0.05 -0.03 0.08 -0.00 0.01 -0.02 -0.13 0.02 0.09 18 8 -0.03 0.04 -0.03 0.02 -0.01 0.01 -0.07 0.01 0.02 19 8 -0.04 0.01 0.04 0.01 -0.00 -0.02 0.01 -0.03 0.07 20 8 -0.04 -0.01 -0.01 0.02 -0.00 0.01 -0.03 0.07 -0.03 21 8 0.09 0.02 -0.05 -0.02 -0.01 0.01 -0.11 -0.04 0.06 22 8 0.04 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.00 23 1 0.02 0.09 -0.03 -0.00 -0.04 0.01 0.02 0.11 0.02 24 1 0.04 0.02 -0.04 -0.01 0.00 0.02 0.00 0.08 0.01 25 1 -0.12 -0.01 -0.01 0.05 0.02 0.01 0.15 -0.17 -0.10 26 1 -0.09 -0.09 0.02 0.02 0.04 0.01 0.19 0.12 -0.20 27 1 -0.03 -0.23 -0.14 -0.00 0.09 0.04 0.03 -0.17 0.06 28 1 0.09 -0.23 0.08 -0.05 0.08 -0.06 0.12 -0.08 0.01 29 1 0.10 0.07 -0.01 -0.01 0.01 0.01 0.06 -0.05 -0.06 30 1 0.08 0.18 0.10 -0.01 -0.06 -0.09 -0.08 0.14 0.07 31 1 -0.02 0.02 -0.13 -0.00 -0.01 -0.03 -0.05 -0.20 -0.31 32 1 -0.14 0.08 0.49 -0.39 -0.17 0.65 -0.14 -0.03 0.12 33 1 -0.21 -0.19 0.31 -0.37 -0.22 0.32 -0.08 0.05 0.02 34 1 -0.01 0.03 0.06 0.02 -0.02 -0.04 0.00 -0.03 -0.25 35 1 -0.14 0.16 -0.07 0.03 -0.03 -0.00 0.01 -0.06 0.03 36 1 -0.06 -0.11 0.04 0.03 0.03 -0.02 -0.05 -0.02 0.04 37 1 -0.00 -0.03 -0.05 0.03 0.01 0.01 -0.14 -0.03 0.05 38 1 0.03 0.10 0.02 -0.01 -0.01 -0.00 -0.00 -0.06 -0.01 39 1 -0.12 -0.00 0.16 0.03 0.00 -0.06 -0.08 0.03 0.29 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 41 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 42 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 44 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 626.4595 636.1907 671.8900 Red. masses -- 4.9832 5.5067 4.4623 Frc consts -- 1.1523 1.3131 1.1869 IR Inten -- 14.9784 17.7054 58.4106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.04 0.05 -0.08 -0.00 0.04 -0.04 -0.07 2 6 -0.08 -0.06 -0.04 0.06 0.09 -0.03 0.00 0.07 0.07 3 6 -0.05 0.07 0.02 0.00 -0.02 -0.00 -0.04 0.20 0.03 4 6 0.07 -0.00 0.13 -0.07 0.18 0.14 -0.03 -0.01 -0.07 5 6 0.12 0.11 -0.03 -0.10 0.01 0.12 -0.01 -0.11 -0.06 6 6 0.11 0.13 0.01 0.05 -0.06 -0.02 0.01 -0.03 -0.05 7 6 0.10 0.08 -0.06 -0.00 -0.00 0.01 0.06 0.09 -0.02 8 6 0.11 0.06 0.02 -0.04 0.10 -0.13 0.13 -0.01 -0.12 9 6 0.05 0.07 0.17 0.00 0.11 -0.03 -0.08 0.05 -0.04 10 6 0.02 0.08 -0.02 0.04 -0.04 -0.05 -0.10 0.13 0.12 11 6 0.08 -0.04 0.14 0.02 0.14 0.12 -0.01 0.05 -0.01 12 7 -0.02 0.02 -0.02 0.02 -0.07 0.09 0.08 0.06 -0.06 13 7 -0.05 -0.04 -0.00 0.03 0.13 -0.11 -0.01 -0.05 0.02 14 7 -0.01 -0.14 0.00 -0.09 -0.11 0.00 -0.01 -0.06 0.04 15 8 -0.13 -0.13 -0.02 0.19 -0.08 0.07 0.03 0.01 0.00 16 8 -0.06 0.03 -0.02 -0.16 -0.08 -0.08 0.00 -0.10 -0.09 17 8 0.05 -0.03 -0.04 -0.02 -0.08 -0.00 -0.04 0.05 0.17 18 8 -0.08 0.00 0.00 0.05 -0.01 -0.01 0.04 -0.03 0.04 19 8 0.01 -0.07 -0.08 -0.01 0.00 0.00 -0.02 -0.06 0.01 20 8 -0.07 0.01 -0.06 -0.00 0.06 -0.01 0.04 -0.06 0.01 21 8 0.06 0.06 -0.04 0.04 -0.04 -0.05 -0.01 -0.01 0.01 22 8 -0.07 -0.07 0.02 -0.01 0.00 -0.00 -0.04 -0.07 0.01 23 1 0.00 -0.08 0.09 -0.03 0.01 -0.02 0.02 0.17 0.05 24 1 -0.06 0.20 0.13 -0.00 -0.06 -0.03 -0.02 0.26 0.06 25 1 0.10 0.11 -0.03 -0.29 -0.07 0.10 0.02 -0.19 -0.03 26 1 0.10 0.23 0.21 0.06 -0.14 -0.18 0.02 -0.09 -0.01 27 1 0.15 0.00 -0.06 0.05 0.17 -0.14 0.17 0.05 -0.11 28 1 0.12 -0.00 0.23 0.14 -0.06 0.09 -0.34 -0.08 -0.11 29 1 -0.05 0.06 -0.06 0.04 -0.06 -0.04 -0.22 0.08 0.08 30 1 0.04 0.11 0.27 0.03 0.22 0.17 -0.01 -0.01 -0.05 31 1 -0.06 0.13 0.10 0.03 -0.10 -0.13 0.06 0.11 0.25 32 1 0.00 -0.09 0.07 -0.20 -0.27 -0.05 0.09 0.00 -0.07 33 1 -0.08 -0.24 0.10 -0.10 0.02 -0.05 0.04 -0.11 0.02 34 1 -0.16 0.04 -0.21 0.05 -0.01 0.03 0.13 -0.08 0.07 35 1 0.03 -0.15 -0.17 -0.00 -0.01 0.00 -0.08 -0.05 -0.18 36 1 -0.09 -0.06 0.01 -0.00 0.05 0.06 0.06 0.07 -0.20 37 1 -0.01 -0.02 -0.01 -0.23 -0.10 -0.08 -0.04 0.00 -0.01 38 1 -0.08 -0.08 0.03 -0.00 -0.00 -0.01 -0.07 -0.03 0.04 39 1 0.02 -0.04 -0.10 -0.13 -0.06 0.25 -0.10 0.06 0.27 40 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.06 0.02 -0.03 41 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.06 0.02 -0.03 42 17 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 43 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 44 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 673.8875 687.8357 734.1885 Red. masses -- 7.8102 5.8301 4.9272 Frc consts -- 2.0897 1.6252 1.5648 IR Inten -- 18.9206 16.1384 2.7921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 -0.00 -0.11 -0.06 0.06 0.16 2 6 -0.00 -0.02 -0.01 0.04 0.10 -0.05 -0.00 0.01 -0.03 3 6 0.00 -0.02 -0.00 0.02 -0.10 -0.03 -0.04 0.22 0.01 4 6 0.01 0.01 0.01 0.01 -0.11 -0.02 -0.07 -0.07 -0.01 5 6 0.01 0.02 0.01 0.06 0.06 -0.01 -0.16 -0.04 0.08 6 6 0.00 0.01 0.01 0.11 0.06 0.02 0.06 -0.04 0.06 7 6 -0.01 -0.01 0.00 -0.06 -0.04 -0.03 0.12 0.09 -0.06 8 6 -0.02 0.00 0.02 -0.13 -0.05 0.05 0.05 0.02 0.09 9 6 0.02 -0.01 0.01 -0.01 -0.05 0.06 0.02 -0.03 0.01 10 6 0.02 -0.03 -0.02 0.03 0.13 0.05 -0.00 -0.08 -0.04 11 6 0.01 -0.01 0.01 -0.05 0.06 -0.10 -0.02 -0.01 -0.12 12 7 -0.02 -0.02 0.01 0.05 0.14 -0.07 -0.04 -0.07 -0.01 13 7 0.00 0.01 -0.00 -0.04 -0.16 0.06 0.07 -0.06 -0.05 14 7 0.00 0.01 -0.01 0.02 -0.04 0.05 0.06 0.13 -0.04 15 8 -0.02 -0.01 -0.00 0.24 -0.03 0.16 0.05 -0.01 0.08 16 8 0.00 0.02 0.02 -0.22 0.05 0.03 -0.13 0.04 0.08 17 8 0.01 -0.01 -0.03 -0.01 -0.02 -0.05 0.01 0.01 -0.05 18 8 -0.02 0.00 -0.01 -0.04 0.02 -0.02 0.03 0.00 -0.01 19 8 0.00 0.00 -0.01 0.04 0.01 -0.08 0.04 -0.09 -0.15 20 8 -0.01 0.01 -0.00 -0.01 -0.06 -0.00 0.01 0.02 0.02 21 8 0.01 0.00 -0.00 -0.07 -0.04 0.04 0.03 -0.00 -0.01 22 8 0.00 0.01 -0.00 0.04 0.04 -0.00 -0.05 -0.08 0.01 23 1 0.00 -0.03 -0.00 0.04 -0.19 0.01 0.05 0.08 0.08 24 1 0.00 -0.02 0.00 0.01 -0.02 0.04 -0.05 0.37 0.14 25 1 -0.00 0.04 0.00 0.11 0.13 -0.03 -0.22 -0.05 0.06 26 1 0.00 0.01 0.02 0.10 0.09 -0.18 0.09 -0.32 0.17 27 1 -0.03 -0.01 0.02 -0.18 -0.19 -0.03 0.05 -0.01 0.07 28 1 0.07 0.01 0.03 -0.06 0.05 0.00 0.07 0.05 0.01 29 1 0.04 -0.02 -0.02 0.03 0.16 0.04 0.01 -0.10 -0.02 30 1 0.00 -0.00 0.01 -0.05 0.14 -0.05 0.03 -0.01 -0.16 31 1 -0.01 -0.03 -0.06 -0.01 0.28 0.25 -0.02 -0.12 -0.16 32 1 -0.03 -0.01 0.02 0.28 0.20 -0.09 -0.02 0.10 0.07 33 1 -0.02 0.02 0.00 0.10 -0.23 0.07 0.02 0.20 -0.03 34 1 -0.06 0.02 -0.01 -0.09 0.05 -0.05 0.09 -0.02 0.15 35 1 0.02 -0.01 0.03 0.10 -0.00 0.10 0.04 -0.13 -0.26 36 1 -0.01 -0.01 0.04 -0.02 -0.06 -0.02 0.00 0.00 0.04 37 1 0.01 0.00 0.00 -0.00 0.01 0.03 0.12 0.04 -0.01 38 1 0.01 0.00 -0.00 0.04 -0.00 -0.01 -0.12 -0.03 0.07 39 1 0.02 -0.01 -0.06 -0.03 -0.01 0.10 0.06 -0.00 -0.09 40 1 0.59 0.21 -0.27 0.02 0.00 -0.00 -0.01 -0.01 -0.01 41 6 0.54 0.23 -0.28 0.01 0.00 -0.00 -0.01 -0.02 -0.01 42 17 -0.02 -0.04 0.14 -0.00 -0.00 0.00 0.00 0.00 0.00 43 17 -0.07 -0.11 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 17 -0.11 0.07 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 747.0178 759.7239 771.1438 Red. masses -- 6.6615 9.6579 9.6156 Frc consts -- 2.1902 3.2843 3.3690 IR Inten -- 61.3490 210.2939 247.3487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.02 0.49 0.01 0.00 -0.01 0.00 -0.00 -0.00 2 6 0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.08 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 4 6 0.06 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.06 -0.01 -0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.03 0.00 -0.02 -0.00 -0.01 0.01 0.00 0.01 0.00 7 6 -0.04 -0.03 0.02 0.01 0.01 -0.00 0.01 0.00 0.00 8 6 -0.01 0.04 -0.10 0.01 0.01 0.00 0.01 -0.01 0.01 9 6 -0.02 0.06 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 0.09 0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 11 6 0.02 -0.04 0.09 0.00 -0.00 -0.00 -0.00 0.01 -0.01 12 7 0.05 0.01 -0.16 -0.01 -0.01 0.01 0.00 0.00 -0.00 13 7 0.08 -0.07 -0.16 0.00 -0.00 0.00 0.00 0.00 -0.00 14 7 0.12 -0.04 -0.15 0.00 0.01 0.00 -0.00 -0.00 0.00 15 8 0.05 0.02 0.02 0.00 0.00 0.01 0.01 -0.00 -0.00 16 8 -0.02 -0.00 -0.08 -0.01 0.00 0.00 -0.00 -0.00 0.01 17 8 -0.00 0.01 0.06 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 18 8 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 8 -0.02 0.03 0.05 0.00 -0.01 -0.01 0.00 0.00 -0.01 20 8 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 8 -0.04 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 8 0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 23 1 -0.02 -0.04 -0.03 -0.00 0.01 0.00 -0.00 0.00 0.00 24 1 0.01 -0.14 -0.05 -0.00 0.02 0.01 -0.00 -0.00 -0.00 25 1 0.12 0.01 -0.06 0.00 0.01 0.00 -0.01 -0.01 -0.00 26 1 -0.04 0.08 -0.12 -0.00 -0.02 -0.01 -0.00 0.05 0.00 27 1 0.03 0.03 -0.15 0.01 0.01 -0.00 0.01 -0.01 0.01 28 1 -0.11 -0.01 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 29 1 -0.07 0.04 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 30 1 -0.05 -0.02 0.16 0.00 -0.00 -0.00 0.00 0.01 -0.01 31 1 -0.02 0.22 -0.16 -0.00 -0.02 -0.01 0.00 0.00 0.00 32 1 -0.21 -0.14 0.42 0.00 0.01 -0.01 0.00 -0.00 -0.01 33 1 -0.15 0.03 0.04 0.00 0.01 -0.00 0.00 0.00 -0.00 34 1 -0.03 0.01 -0.03 -0.01 0.00 0.03 0.00 -0.00 0.03 35 1 -0.02 0.04 0.07 -0.03 0.04 -0.05 0.02 -0.03 0.01 36 1 -0.01 -0.01 -0.06 0.00 0.00 0.01 -0.00 0.00 -0.00 37 1 -0.07 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.04 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.02 -0.01 39 1 -0.05 0.01 0.12 0.01 -0.00 -0.01 0.00 -0.00 0.00 40 1 0.00 0.01 0.01 0.14 0.26 0.48 -0.29 0.46 -0.15 41 6 0.00 0.01 0.01 0.20 0.36 0.68 -0.39 0.65 -0.23 42 17 -0.00 -0.00 -0.00 -0.01 0.02 -0.15 0.01 -0.04 0.09 43 17 -0.00 -0.00 -0.00 -0.07 -0.13 -0.08 -0.01 -0.07 -0.02 44 17 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.14 -0.13 0.01 55 56 57 A A A Frequencies -- 787.6424 840.4134 848.4144 Red. masses -- 5.8968 5.5956 3.7607 Frc consts -- 2.1554 2.3285 1.5949 IR Inten -- 31.3595 82.9994 56.3444 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.12 0.04 -0.03 0.01 -0.02 0.01 -0.01 2 6 0.04 -0.04 0.05 0.01 -0.01 -0.01 -0.01 0.08 -0.08 3 6 0.01 -0.05 0.00 -0.02 0.12 0.01 0.00 -0.01 -0.01 4 6 0.11 -0.11 0.01 0.06 0.05 -0.04 0.08 -0.04 0.01 5 6 0.05 -0.09 -0.14 0.08 -0.22 -0.23 0.03 -0.05 -0.07 6 6 -0.01 -0.04 0.03 -0.01 -0.13 0.12 -0.09 -0.02 0.07 7 6 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.02 -0.01 8 6 -0.01 0.25 -0.18 -0.09 -0.11 0.02 0.01 0.08 0.07 9 6 0.02 0.07 -0.07 0.00 0.01 0.16 0.01 0.05 -0.05 10 6 -0.01 -0.12 -0.03 0.06 -0.01 -0.01 -0.03 -0.01 0.01 11 6 0.06 -0.19 0.18 0.02 -0.02 0.03 -0.02 0.27 0.05 12 7 -0.12 -0.08 0.05 0.09 0.02 0.05 -0.06 -0.02 -0.02 13 7 0.00 -0.12 0.11 -0.07 0.22 -0.05 0.04 -0.11 0.01 14 7 0.01 0.14 0.02 -0.02 -0.08 -0.00 0.01 0.03 -0.00 15 8 0.07 0.08 0.09 -0.02 0.14 0.15 -0.04 0.02 0.03 16 8 -0.10 0.09 -0.09 0.00 0.02 -0.04 0.09 -0.17 0.06 17 8 0.01 0.00 0.03 0.05 -0.04 -0.07 0.04 -0.07 -0.10 18 8 -0.06 0.04 -0.01 -0.04 0.06 -0.00 -0.03 0.02 -0.00 19 8 -0.01 0.00 -0.00 0.02 -0.03 -0.08 0.01 -0.01 -0.02 20 8 0.02 0.01 0.03 -0.04 0.03 -0.05 0.01 -0.01 0.01 21 8 -0.07 0.02 0.01 -0.08 -0.01 0.03 -0.03 -0.03 0.02 22 8 -0.04 -0.01 0.01 0.03 -0.00 -0.01 -0.01 -0.00 0.00 23 1 -0.06 -0.02 -0.02 0.07 0.12 0.02 0.00 -0.04 0.00 24 1 -0.01 -0.11 -0.03 0.00 0.20 0.05 -0.00 0.01 0.02 25 1 0.16 -0.03 -0.14 0.16 -0.21 -0.22 0.13 0.03 -0.07 26 1 -0.01 -0.07 0.01 -0.01 -0.15 0.25 -0.09 -0.02 0.11 27 1 0.15 0.33 -0.25 -0.19 -0.29 -0.05 -0.07 0.25 0.29 28 1 0.04 0.05 -0.06 0.05 0.07 0.16 -0.03 0.16 -0.11 29 1 0.02 -0.13 -0.00 -0.03 -0.00 -0.07 -0.03 -0.03 0.02 30 1 -0.09 -0.23 0.28 -0.04 -0.03 0.06 -0.00 0.60 0.25 31 1 -0.07 -0.23 -0.08 0.08 0.08 0.06 -0.05 -0.05 -0.04 32 1 0.12 0.22 -0.08 -0.15 -0.22 0.02 0.06 0.09 -0.00 33 1 0.07 0.08 0.00 -0.05 0.04 -0.03 0.01 -0.03 0.02 34 1 0.04 -0.00 0.02 0.22 -0.06 0.15 0.05 -0.02 -0.01 35 1 -0.01 -0.04 -0.07 0.01 0.03 -0.00 0.01 0.00 -0.01 36 1 0.03 0.03 0.03 -0.05 -0.04 0.10 0.02 0.02 -0.05 37 1 -0.07 -0.01 0.03 -0.01 -0.00 0.04 -0.25 -0.09 0.00 38 1 -0.01 0.00 -0.02 -0.03 0.01 0.05 -0.02 0.01 0.01 39 1 0.01 0.00 -0.01 0.02 -0.04 -0.10 -0.06 -0.05 0.08 40 1 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 41 6 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 42 17 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 891.9734 926.0364 936.4436 Red. masses -- 4.7783 2.5066 3.6803 Frc consts -- 2.2399 1.2665 1.9015 IR Inten -- 29.7647 47.1585 2.7686 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.00 0.00 0.06 -0.01 0.01 2 6 0.00 0.03 -0.01 -0.03 -0.01 -0.02 -0.00 -0.02 0.04 3 6 0.02 -0.11 -0.05 -0.05 -0.07 -0.14 -0.02 -0.07 -0.10 4 6 0.05 -0.02 0.01 -0.11 -0.00 0.02 0.04 0.01 -0.01 5 6 -0.01 -0.04 -0.02 -0.03 -0.07 -0.06 -0.04 -0.05 -0.03 6 6 -0.16 0.08 -0.09 0.17 0.06 0.01 -0.12 0.06 -0.05 7 6 0.00 0.06 -0.05 0.00 0.04 -0.06 0.01 0.06 -0.04 8 6 0.18 0.06 0.03 -0.04 0.00 0.00 0.16 -0.03 0.04 9 6 0.11 0.09 0.28 -0.06 0.02 -0.01 0.09 -0.11 -0.13 10 6 0.01 -0.05 -0.00 0.03 -0.04 -0.04 -0.10 0.10 0.08 11 6 -0.04 0.01 -0.24 -0.01 0.01 0.02 0.02 -0.01 0.08 12 7 -0.04 -0.07 0.03 0.04 0.00 0.03 -0.05 -0.02 -0.05 13 7 -0.01 0.02 0.01 -0.01 -0.04 -0.02 0.03 0.10 -0.00 14 7 0.00 0.04 0.00 0.01 0.04 -0.00 -0.01 -0.06 0.01 15 8 0.04 0.01 0.07 -0.04 0.01 0.03 0.03 0.02 0.06 16 8 -0.02 -0.12 -0.08 0.03 -0.02 -0.02 -0.08 0.11 0.10 17 8 0.01 0.03 0.05 0.01 0.01 0.02 0.02 -0.04 -0.10 18 8 0.00 -0.03 0.01 0.01 -0.01 0.01 0.01 -0.02 0.02 19 8 -0.01 0.03 0.06 -0.02 0.05 0.10 -0.01 0.03 0.05 20 8 -0.05 0.03 -0.05 0.01 0.00 0.02 -0.00 -0.02 -0.01 21 8 -0.03 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.01 0.00 22 8 -0.02 0.01 0.01 0.04 0.01 0.00 0.01 0.01 0.01 23 1 -0.01 -0.27 0.01 0.17 -0.57 0.08 0.11 -0.42 0.05 24 1 -0.03 -0.05 0.04 -0.13 0.32 0.26 -0.10 0.17 0.18 25 1 -0.03 -0.10 -0.00 -0.16 -0.26 -0.04 -0.04 -0.12 -0.01 26 1 -0.18 0.13 -0.26 0.17 0.10 0.19 -0.12 0.01 -0.12 27 1 0.14 -0.09 -0.07 -0.05 0.03 0.04 0.21 -0.07 -0.01 28 1 0.16 0.07 0.31 0.01 0.04 0.01 -0.06 -0.25 -0.15 29 1 -0.19 -0.13 -0.09 0.03 -0.07 -0.03 0.01 0.17 0.11 30 1 -0.03 -0.05 -0.29 0.04 0.03 -0.00 -0.00 -0.01 0.09 31 1 -0.03 -0.11 -0.02 0.03 0.03 0.03 -0.02 -0.12 -0.03 32 1 -0.02 0.00 -0.02 0.07 0.11 -0.01 -0.16 -0.24 0.01 33 1 0.02 0.09 -0.03 0.01 -0.01 0.02 -0.00 0.10 -0.06 34 1 -0.00 -0.02 -0.01 0.12 -0.06 0.11 0.05 -0.04 0.03 35 1 -0.01 -0.01 0.01 -0.02 0.02 0.06 -0.01 0.01 0.01 36 1 -0.05 -0.04 0.09 0.02 -0.01 0.09 -0.00 0.07 -0.27 37 1 0.32 0.11 0.04 -0.04 -0.02 -0.02 -0.11 -0.03 -0.01 38 1 -0.02 -0.01 0.01 -0.19 -0.07 0.18 -0.14 -0.04 0.13 39 1 -0.02 0.04 0.08 -0.00 0.00 -0.01 0.05 -0.05 -0.17 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 42 17 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 959.3787 975.8807 1003.0336 Red. masses -- 2.7722 2.9460 3.4917 Frc consts -- 1.5033 1.6530 2.0698 IR Inten -- 9.1558 67.9426 38.4761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.01 0.03 0.00 0.00 -0.04 -0.00 0.01 2 6 -0.03 -0.01 0.01 -0.02 -0.06 -0.00 0.02 0.01 -0.02 3 6 0.06 -0.04 0.10 0.04 -0.04 0.05 0.07 -0.05 -0.03 4 6 -0.13 -0.02 0.00 0.02 0.08 0.11 0.01 -0.05 0.00 5 6 -0.01 -0.05 -0.10 -0.00 -0.08 -0.03 0.03 0.03 -0.02 6 6 -0.02 0.17 -0.11 0.13 0.00 -0.02 -0.06 -0.02 0.07 7 6 0.01 0.01 0.04 0.01 0.05 -0.00 0.10 0.10 -0.04 8 6 0.05 -0.03 0.04 -0.10 0.09 -0.11 -0.01 0.09 -0.15 9 6 -0.07 -0.02 -0.03 0.06 -0.08 0.01 -0.04 -0.15 0.03 10 6 0.02 -0.04 -0.04 -0.02 0.08 0.04 0.01 -0.10 0.05 11 6 -0.00 0.02 0.05 -0.04 0.03 -0.12 0.01 0.03 -0.03 12 7 0.08 0.01 0.04 -0.10 0.02 -0.07 0.16 0.04 0.06 13 7 -0.04 -0.00 -0.04 0.10 -0.02 0.02 -0.10 0.06 -0.06 14 7 0.01 0.04 -0.00 -0.01 -0.06 0.01 -0.00 0.02 -0.02 15 8 -0.02 0.02 0.10 -0.05 0.05 0.05 0.03 -0.02 -0.06 16 8 -0.01 0.02 0.01 0.04 -0.01 0.06 -0.01 0.00 0.14 17 8 0.02 -0.02 -0.04 -0.00 0.01 0.02 -0.02 0.01 -0.01 18 8 0.03 -0.05 0.05 -0.03 0.02 -0.02 0.01 -0.00 0.01 19 8 0.01 -0.02 -0.05 0.00 -0.01 0.00 -0.01 0.02 0.05 20 8 0.01 0.00 0.02 -0.01 -0.02 -0.00 -0.02 0.04 -0.06 21 8 0.03 0.01 -0.01 0.02 -0.01 -0.00 -0.02 -0.01 0.01 22 8 -0.04 -0.00 0.00 -0.04 -0.01 0.01 -0.07 -0.02 0.02 23 1 -0.18 0.30 -0.06 -0.13 0.12 -0.04 -0.03 -0.12 -0.02 24 1 0.13 -0.34 -0.22 0.10 -0.19 -0.13 0.02 -0.07 -0.01 25 1 -0.09 -0.29 -0.04 -0.29 -0.33 -0.03 0.19 0.20 -0.03 26 1 -0.05 0.44 -0.18 0.11 0.11 0.08 -0.03 -0.19 0.14 27 1 0.15 0.03 0.01 -0.26 0.12 0.05 -0.16 0.17 0.05 28 1 -0.04 -0.06 -0.01 0.11 -0.37 0.14 -0.16 -0.58 0.12 29 1 0.00 -0.09 -0.02 0.09 0.19 0.05 -0.12 -0.15 -0.01 30 1 0.05 0.06 0.03 -0.01 0.01 -0.15 -0.01 0.08 0.01 31 1 0.08 0.03 0.06 -0.10 -0.01 -0.10 0.15 0.09 0.13 32 1 0.06 0.10 -0.01 -0.08 -0.14 -0.01 0.10 0.15 0.01 33 1 0.00 -0.00 0.02 0.00 0.01 -0.03 -0.02 -0.10 0.05 34 1 0.06 -0.06 0.05 0.09 -0.03 0.08 -0.04 0.01 -0.03 35 1 0.02 -0.05 -0.08 -0.00 -0.05 -0.08 -0.02 -0.12 -0.24 36 1 0.02 0.00 0.06 -0.01 -0.00 -0.08 -0.02 -0.00 0.05 37 1 -0.13 -0.04 -0.03 0.18 0.05 0.01 0.03 0.00 0.01 38 1 0.23 0.05 -0.21 0.13 0.04 -0.13 -0.02 0.02 -0.02 39 1 0.02 -0.03 -0.10 0.07 -0.01 -0.19 0.03 0.00 -0.02 40 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 41 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 42 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 1027.0695 1037.7972 1059.8589 Red. masses -- 4.4229 2.5920 3.9682 Frc consts -- 2.7489 1.6448 2.6263 IR Inten -- 163.3833 7.8105 120.8277 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.02 -0.00 0.00 -0.06 0.00 0.00 2 6 0.41 0.04 0.11 -0.08 0.05 -0.07 0.12 -0.08 0.08 3 6 0.05 -0.04 -0.01 0.10 -0.07 0.01 -0.05 0.00 0.03 4 6 -0.09 0.05 -0.03 0.05 -0.07 -0.06 0.11 -0.01 0.01 5 6 0.00 0.02 -0.06 -0.09 0.00 0.03 -0.01 -0.05 0.14 6 6 -0.04 0.00 0.01 0.04 0.05 -0.00 0.09 -0.01 -0.09 7 6 0.06 0.08 -0.03 0.08 0.14 -0.04 -0.05 -0.02 -0.01 8 6 -0.06 0.01 0.08 -0.10 -0.05 0.08 -0.01 0.02 0.04 9 6 -0.01 -0.03 0.04 0.06 0.02 -0.03 0.14 0.01 -0.07 10 6 0.02 0.03 -0.02 -0.03 0.02 0.06 -0.05 -0.11 0.21 11 6 0.01 0.07 0.01 0.04 -0.07 0.06 -0.04 0.08 -0.01 12 7 -0.05 0.01 -0.02 0.00 -0.02 0.00 0.11 -0.03 0.04 13 7 0.05 -0.04 0.02 -0.04 0.05 -0.00 -0.06 -0.01 -0.03 14 7 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.03 0.03 -0.03 15 8 -0.14 -0.05 -0.03 0.02 -0.01 0.00 -0.08 0.01 0.04 16 8 -0.06 0.03 -0.09 0.03 -0.02 -0.07 -0.02 0.03 -0.05 17 8 -0.02 -0.01 -0.06 0.01 0.01 0.02 -0.01 -0.01 0.01 18 8 0.03 -0.03 0.04 0.00 -0.01 0.00 -0.05 0.05 -0.08 19 8 0.00 0.01 0.02 0.01 0.01 0.03 -0.00 -0.01 -0.01 20 8 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.05 0.06 -0.13 21 8 -0.03 -0.03 0.01 -0.02 0.01 -0.00 0.02 -0.01 0.01 22 8 -0.05 -0.01 0.02 -0.08 -0.02 0.02 0.04 0.01 -0.01 23 1 -0.05 -0.05 -0.02 -0.12 -0.04 -0.04 -0.06 0.04 0.01 24 1 0.03 -0.07 -0.02 0.12 -0.17 -0.11 -0.01 -0.00 -0.01 25 1 0.09 0.06 -0.04 -0.08 -0.01 0.04 -0.22 -0.17 0.12 26 1 -0.05 0.04 0.54 0.08 -0.19 0.06 0.07 0.12 0.03 27 1 -0.08 -0.22 -0.12 -0.43 -0.26 0.15 0.04 -0.09 -0.09 28 1 0.04 0.00 0.05 -0.00 0.39 -0.18 -0.09 0.16 -0.22 29 1 0.09 0.08 -0.00 -0.02 0.02 0.06 -0.19 -0.23 0.18 30 1 -0.07 -0.33 -0.18 0.02 0.02 0.13 -0.08 0.05 0.01 31 1 -0.05 0.01 -0.05 0.02 -0.07 0.01 0.12 -0.07 0.12 32 1 -0.01 -0.03 -0.00 -0.09 -0.12 0.01 0.19 0.30 0.01 33 1 0.01 0.02 -0.01 0.01 0.12 -0.04 -0.05 -0.24 0.10 34 1 -0.02 -0.01 -0.02 0.06 -0.03 0.06 0.02 0.02 -0.00 35 1 -0.01 -0.10 -0.19 -0.01 -0.15 -0.27 0.01 0.06 0.12 36 1 0.00 -0.03 0.05 -0.01 0.04 -0.14 -0.05 0.10 -0.29 37 1 -0.15 -0.07 0.00 0.01 0.01 0.00 -0.08 -0.04 -0.00 38 1 0.03 0.02 -0.05 0.12 0.06 -0.14 0.05 -0.01 -0.02 39 1 -0.11 0.01 0.25 -0.07 0.03 0.20 0.05 -0.03 -0.22 40 1 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 42 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1069.3708 1094.0318 1099.9497 Red. masses -- 2.5053 3.6339 3.3661 Frc consts -- 1.6880 2.5626 2.3995 IR Inten -- 106.7100 92.7047 9.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.03 0.05 0.01 0.02 -0.05 -0.01 2 6 0.07 0.15 -0.10 0.00 0.07 -0.04 0.02 -0.07 0.01 3 6 -0.06 -0.00 0.03 0.21 0.05 -0.12 0.16 0.03 -0.08 4 6 -0.04 -0.06 0.06 0.08 0.06 0.07 -0.13 -0.13 -0.01 5 6 0.01 -0.06 0.01 0.05 -0.01 0.07 0.09 -0.01 0.03 6 6 0.02 0.07 0.07 -0.00 -0.07 -0.10 0.05 -0.05 0.02 7 6 -0.06 -0.03 0.04 -0.03 -0.04 0.01 -0.10 -0.03 0.01 8 6 0.02 0.06 0.03 0.01 0.01 0.10 0.02 0.05 0.02 9 6 0.03 -0.03 -0.04 -0.05 -0.05 -0.06 0.04 -0.01 0.02 10 6 -0.02 0.03 0.05 -0.05 -0.06 -0.09 -0.00 0.12 0.01 11 6 0.05 -0.11 -0.02 0.04 -0.08 -0.02 -0.09 0.05 0.01 12 7 0.02 -0.03 0.01 0.04 0.07 0.01 0.02 -0.09 0.01 13 7 -0.05 0.04 -0.03 0.03 0.02 0.01 -0.08 0.02 -0.04 14 7 0.02 0.02 0.01 -0.05 -0.06 -0.03 0.06 0.07 0.04 15 8 -0.03 -0.05 -0.04 -0.05 0.02 0.08 0.01 0.01 -0.02 16 8 0.01 -0.03 0.02 0.01 -0.01 -0.04 -0.00 -0.00 -0.04 17 8 0.00 0.03 -0.02 0.02 0.00 -0.02 -0.02 0.00 0.05 18 8 -0.03 0.02 -0.03 -0.02 0.03 -0.03 -0.02 0.03 -0.03 19 8 0.00 -0.02 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 20 8 -0.01 0.00 -0.02 0.02 -0.01 0.06 -0.00 -0.01 0.01 21 8 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 0.07 0.01 -0.00 22 8 0.05 0.01 -0.02 -0.16 -0.01 0.07 -0.13 -0.00 0.05 23 1 -0.03 0.04 0.02 0.35 -0.00 -0.07 0.23 0.02 -0.07 24 1 -0.02 0.02 0.01 0.11 0.15 0.04 0.17 0.14 -0.01 25 1 -0.08 -0.10 -0.00 -0.12 -0.14 0.06 0.25 0.15 0.01 26 1 -0.01 0.34 0.14 -0.02 -0.01 -0.12 0.04 0.11 -0.05 27 1 0.08 0.25 0.15 0.18 0.22 0.16 0.02 -0.01 -0.04 28 1 0.05 -0.20 0.03 0.01 -0.09 -0.02 0.08 -0.08 0.06 29 1 0.04 0.04 0.08 -0.08 -0.09 -0.08 0.05 0.12 0.04 30 1 -0.03 -0.15 0.02 -0.03 -0.11 0.02 -0.03 0.17 0.04 31 1 0.04 -0.10 0.02 0.04 0.07 0.05 0.05 -0.21 0.03 32 1 -0.08 -0.10 0.00 0.15 0.18 0.01 -0.17 -0.21 -0.00 33 1 0.02 0.16 -0.05 -0.08 -0.36 0.12 0.08 0.43 -0.13 34 1 0.08 -0.03 0.08 -0.09 0.06 -0.09 -0.05 0.05 -0.06 35 1 0.01 0.10 0.18 0.01 0.06 0.11 0.01 0.13 0.24 36 1 -0.01 0.05 -0.13 0.02 0.01 -0.01 -0.00 0.04 -0.12 37 1 0.23 0.06 0.02 0.27 0.08 0.03 -0.21 -0.07 -0.03 38 1 0.04 -0.01 -0.00 -0.15 -0.01 0.05 -0.02 0.03 -0.04 39 1 -0.17 0.08 0.57 -0.08 0.03 0.24 0.07 -0.02 -0.22 40 1 -0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 41 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 44 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 1105.1335 1113.4640 1124.1132 Red. masses -- 3.4139 3.5386 2.5945 Frc consts -- 2.4565 2.5849 1.9316 IR Inten -- 200.3737 36.2458 276.5361 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.02 2 6 -0.05 0.01 -0.00 -0.02 0.02 0.03 0.09 -0.01 -0.02 3 6 0.05 0.02 -0.04 0.14 0.02 -0.07 0.01 0.02 -0.00 4 6 -0.02 0.03 -0.04 0.00 0.11 -0.02 0.11 -0.11 -0.01 5 6 -0.04 0.05 -0.05 -0.04 -0.08 -0.02 -0.02 -0.06 0.13 6 6 0.01 -0.00 -0.04 -0.02 0.12 0.18 0.01 0.06 -0.05 7 6 -0.01 -0.05 0.04 -0.06 -0.05 0.03 0.04 -0.04 -0.04 8 6 -0.01 0.06 0.07 0.04 -0.12 -0.13 0.00 -0.06 -0.08 9 6 -0.09 -0.06 0.01 0.05 0.11 0.02 -0.11 0.04 0.01 10 6 0.17 -0.11 0.23 0.02 -0.04 0.06 0.06 -0.01 -0.05 11 6 -0.00 -0.02 0.03 0.03 0.01 0.02 0.05 0.03 -0.03 12 7 -0.08 0.05 -0.05 -0.03 -0.02 -0.01 -0.04 0.04 -0.01 13 7 0.04 -0.02 0.02 0.05 -0.06 0.03 -0.03 0.04 -0.00 14 7 0.03 0.00 0.03 -0.02 0.01 -0.02 0.04 -0.02 0.04 15 8 -0.00 0.01 0.02 0.06 -0.04 -0.12 -0.04 -0.01 0.02 16 8 0.02 -0.01 -0.06 -0.01 0.02 0.10 -0.02 0.01 0.07 17 8 0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 0.01 0.01 18 8 0.03 -0.03 0.04 -0.02 0.00 -0.02 -0.05 0.03 -0.07 19 8 0.00 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 20 8 -0.03 0.04 -0.18 -0.01 0.01 -0.04 0.02 -0.01 0.01 21 8 0.01 0.01 -0.00 -0.02 0.00 0.00 -0.05 -0.01 0.01 22 8 -0.03 0.00 0.01 -0.10 -0.00 0.05 -0.01 -0.00 0.01 23 1 0.18 0.03 -0.02 0.21 0.03 -0.06 -0.01 0.00 0.00 24 1 -0.03 0.05 0.05 0.16 0.12 -0.01 0.03 0.03 -0.01 25 1 -0.02 0.05 -0.04 -0.16 -0.13 -0.03 -0.10 -0.11 0.12 26 1 0.02 -0.07 -0.11 -0.05 0.37 0.10 -0.00 0.17 0.03 27 1 0.14 0.23 0.10 0.02 -0.26 -0.23 0.18 0.04 -0.13 28 1 -0.31 -0.15 -0.05 0.02 0.25 -0.04 -0.32 0.20 -0.15 29 1 0.27 0.08 0.19 -0.02 -0.07 0.06 -0.01 0.02 -0.12 30 1 0.05 -0.06 -0.04 0.05 -0.19 -0.14 -0.05 0.23 0.18 31 1 -0.17 0.31 -0.19 -0.04 0.02 -0.03 -0.08 0.19 -0.09 32 1 -0.11 -0.17 -0.01 0.12 0.18 -0.00 -0.20 -0.31 0.00 33 1 0.07 0.21 -0.09 -0.03 -0.18 0.06 0.06 0.31 -0.12 34 1 -0.01 -0.01 0.01 0.25 -0.12 0.24 0.10 -0.03 0.08 35 1 0.01 0.06 0.10 -0.01 0.08 0.11 -0.01 -0.06 -0.10 36 1 -0.05 -0.10 0.29 -0.02 -0.00 -0.00 0.02 -0.10 0.33 37 1 -0.08 -0.02 -0.01 -0.09 -0.02 -0.00 0.09 0.01 0.03 38 1 -0.12 -0.03 0.08 0.02 0.03 -0.06 0.03 -0.00 -0.03 39 1 -0.04 0.01 0.08 0.01 -0.01 0.02 0.05 -0.01 -0.12 40 1 -0.00 -0.00 -0.01 -0.01 0.03 -0.00 -0.00 0.01 0.00 41 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 42 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 43 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 44 17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 1139.0652 1146.1146 1156.8938 Red. masses -- 3.5152 1.8256 3.7007 Frc consts -- 2.6872 1.4129 2.9182 IR Inten -- 159.5943 73.2174 146.6301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.01 0.02 0.01 -0.02 -0.00 -0.01 2 6 0.03 -0.09 0.04 -0.02 -0.03 0.02 0.05 -0.05 -0.03 3 6 0.00 -0.04 -0.03 -0.01 -0.02 0.02 0.03 0.00 -0.02 4 6 0.09 -0.05 0.01 0.04 0.00 -0.06 0.06 -0.04 0.02 5 6 -0.06 -0.05 -0.01 -0.05 -0.02 0.01 -0.17 0.13 -0.12 6 6 -0.05 0.14 0.09 0.05 0.00 0.07 0.08 0.03 -0.03 7 6 0.03 0.05 0.19 -0.10 0.03 -0.09 -0.07 -0.04 0.05 8 6 -0.08 0.08 0.09 0.08 0.06 0.07 -0.02 -0.01 -0.03 9 6 -0.00 -0.08 -0.01 -0.02 -0.06 0.02 0.02 0.02 -0.00 10 6 -0.05 -0.04 -0.06 -0.01 -0.04 -0.04 -0.00 0.07 -0.01 11 6 -0.06 0.04 -0.03 0.01 0.01 0.01 0.22 0.04 -0.07 12 7 0.02 0.08 -0.01 -0.01 0.06 -0.01 0.03 -0.07 0.02 13 7 0.01 0.05 -0.01 0.02 0.02 0.01 -0.03 0.02 -0.01 14 7 -0.01 -0.06 0.00 -0.01 -0.04 -0.00 -0.01 0.02 -0.01 15 8 0.07 -0.03 -0.10 0.03 -0.01 -0.04 -0.05 -0.01 0.02 16 8 0.01 -0.00 -0.12 -0.01 0.00 -0.05 0.00 0.00 0.02 17 8 -0.03 0.01 0.06 -0.00 -0.00 0.01 -0.02 0.01 0.06 18 8 -0.02 -0.01 -0.00 -0.01 -0.00 -0.01 0.07 -0.07 0.10 19 8 0.03 -0.03 -0.10 -0.01 -0.01 0.01 -0.01 -0.02 -0.04 20 8 0.01 -0.01 0.04 0.01 -0.00 0.02 -0.00 -0.00 0.00 21 8 0.03 -0.00 0.01 -0.01 0.00 0.01 -0.16 -0.03 0.01 22 8 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.01 0.01 23 1 0.35 0.09 -0.03 -0.35 -0.15 0.03 0.13 0.06 -0.03 24 1 -0.30 -0.14 0.17 0.33 0.18 -0.15 0.03 0.04 0.02 25 1 -0.11 -0.00 -0.03 0.02 0.09 -0.01 -0.20 0.14 -0.12 26 1 -0.05 0.16 0.02 0.06 -0.08 0.11 0.11 -0.27 0.10 27 1 0.07 0.12 -0.00 0.11 0.08 0.07 0.17 0.06 -0.13 28 1 0.01 0.00 -0.03 -0.09 -0.15 0.01 0.07 -0.05 0.04 29 1 -0.11 -0.02 -0.10 -0.10 -0.03 -0.10 0.09 0.04 0.07 30 1 -0.09 0.16 0.08 0.03 0.03 0.01 0.21 0.34 0.13 31 1 0.02 0.08 0.01 -0.02 0.09 -0.01 0.06 -0.19 0.07 32 1 -0.05 -0.11 0.01 -0.01 -0.03 0.00 0.03 0.07 -0.00 33 1 -0.02 -0.04 0.00 -0.01 -0.06 0.01 -0.01 -0.03 0.01 34 1 0.20 -0.10 0.19 0.16 -0.07 0.16 -0.03 -0.03 -0.00 35 1 0.02 -0.03 -0.12 0.00 0.16 0.31 0.01 0.15 0.29 36 1 0.01 -0.00 -0.01 0.01 -0.04 0.12 -0.00 0.03 -0.11 37 1 -0.01 -0.00 -0.00 -0.09 -0.02 -0.00 0.20 0.06 0.06 38 1 -0.36 -0.11 0.28 0.41 0.13 -0.32 -0.02 0.00 0.01 39 1 0.07 -0.01 -0.22 0.01 -0.01 -0.06 0.11 -0.02 -0.31 40 1 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.02 41 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 42 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 43 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 1174.3763 1191.4861 1200.2653 Red. masses -- 2.9692 2.2220 2.2581 Frc consts -- 2.4127 1.8586 1.9167 IR Inten -- 17.1800 32.9138 61.1067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 2 6 -0.06 -0.00 0.01 0.01 0.02 -0.02 -0.00 -0.04 -0.00 3 6 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.00 4 6 -0.09 0.05 -0.14 -0.03 0.01 -0.04 -0.08 0.02 0.13 5 6 0.04 -0.07 0.15 -0.03 0.04 -0.02 0.09 -0.03 -0.02 6 6 0.01 -0.01 -0.02 0.05 -0.03 -0.03 -0.09 -0.00 0.05 7 6 0.02 0.02 0.02 -0.04 0.01 0.04 0.05 -0.03 -0.06 8 6 0.00 0.06 0.03 0.02 0.01 -0.06 -0.02 -0.04 0.07 9 6 0.01 -0.06 0.06 0.11 0.02 0.01 -0.04 0.04 -0.07 10 6 -0.01 0.02 -0.01 -0.09 -0.14 -0.02 -0.02 -0.08 0.04 11 6 0.24 0.04 0.02 0.01 0.00 0.02 0.08 0.00 -0.06 12 7 -0.00 -0.00 -0.00 -0.00 0.15 -0.00 0.00 0.05 -0.01 13 7 0.01 -0.03 0.01 -0.03 -0.05 -0.00 0.00 -0.02 -0.02 14 7 -0.00 0.01 -0.00 0.06 -0.02 0.05 0.02 -0.00 0.02 15 8 -0.01 -0.01 0.00 -0.04 0.01 0.03 0.06 -0.00 -0.03 16 8 0.01 -0.00 -0.03 0.01 -0.01 0.05 -0.02 0.01 -0.06 17 8 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 0.05 18 8 -0.03 0.04 -0.08 0.02 -0.01 0.02 -0.01 0.02 -0.01 19 8 0.01 -0.00 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 0.03 20 8 -0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.01 0.01 -0.01 21 8 -0.13 0.01 0.02 -0.00 0.01 0.00 -0.06 -0.01 -0.01 22 8 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 23 1 0.09 0.06 -0.01 0.08 0.04 -0.01 -0.14 -0.09 0.02 24 1 -0.14 -0.12 0.05 -0.04 -0.05 0.02 0.11 0.12 -0.03 25 1 0.16 -0.07 0.17 0.03 0.05 -0.01 0.02 -0.06 -0.02 26 1 -0.01 0.19 -0.18 0.05 -0.06 -0.05 -0.10 0.10 0.12 27 1 -0.18 -0.04 0.08 -0.04 -0.13 -0.13 0.08 0.07 0.09 28 1 0.10 -0.22 0.15 0.25 0.07 0.05 0.31 0.11 0.07 29 1 0.03 0.06 -0.01 -0.27 -0.27 -0.06 0.24 -0.10 0.23 30 1 0.45 -0.06 -0.23 0.05 -0.07 -0.06 0.10 0.19 0.05 31 1 0.01 -0.05 0.01 -0.07 0.38 -0.09 -0.05 0.20 -0.07 32 1 0.03 0.05 -0.00 -0.20 -0.34 0.01 -0.06 -0.10 -0.00 33 1 0.00 -0.02 0.01 0.07 0.35 -0.12 0.03 0.12 -0.04 34 1 0.08 -0.01 0.09 -0.05 0.02 -0.04 -0.09 0.05 -0.09 35 1 0.00 -0.06 -0.11 0.00 0.07 0.14 -0.01 -0.08 -0.15 36 1 -0.00 -0.01 0.03 -0.01 0.08 -0.30 -0.02 0.12 -0.41 37 1 -0.40 -0.09 0.01 -0.12 -0.04 -0.00 0.19 0.06 0.02 38 1 -0.15 -0.06 0.12 -0.07 -0.02 0.05 0.15 0.04 -0.11 39 1 0.03 -0.02 -0.12 -0.02 0.01 0.08 0.11 -0.03 -0.31 40 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.00 0.01 41 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 42 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 43 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 44 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1228.8745 1234.6193 1252.9550 Red. masses -- 2.1239 3.8782 1.3949 Frc consts -- 1.8898 3.4829 1.2902 IR Inten -- 134.4503 59.5467 124.8297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.03 0.03 0.02 0.02 -0.01 -0.03 -0.01 2 6 -0.06 0.01 0.11 0.09 -0.03 -0.17 -0.01 -0.00 0.06 3 6 -0.00 -0.04 -0.01 -0.01 -0.10 -0.02 0.01 -0.01 0.01 4 6 0.04 0.06 0.09 -0.13 -0.02 0.02 0.02 0.09 0.00 5 6 0.05 0.00 0.01 0.07 -0.04 0.03 -0.02 -0.02 0.01 6 6 -0.01 -0.03 0.03 0.02 -0.09 -0.00 0.03 -0.01 -0.02 7 6 -0.05 0.12 0.07 -0.11 0.26 0.14 -0.02 0.04 -0.01 8 6 0.01 -0.03 0.02 0.10 -0.05 -0.02 0.02 -0.03 0.02 9 6 -0.01 0.02 -0.05 -0.04 0.05 -0.04 -0.02 0.04 -0.03 10 6 0.02 0.04 -0.01 0.03 -0.04 0.04 0.01 0.01 -0.00 11 6 0.05 0.03 -0.03 0.00 -0.06 0.01 -0.01 0.00 0.01 12 7 0.02 -0.03 0.02 -0.05 0.01 -0.02 0.01 -0.02 0.01 13 7 -0.06 -0.07 -0.03 0.09 0.06 0.03 -0.03 -0.05 -0.01 14 7 0.05 0.04 0.03 -0.05 -0.02 -0.03 0.02 0.03 0.01 15 8 0.02 0.00 -0.03 -0.03 0.01 0.01 -0.02 -0.00 0.00 16 8 0.01 0.01 -0.03 -0.00 0.00 0.05 -0.00 0.01 -0.01 17 8 0.01 -0.02 -0.04 -0.03 0.03 0.09 0.01 -0.01 -0.03 18 8 0.01 0.02 0.00 -0.00 0.02 -0.02 -0.03 -0.01 -0.01 19 8 0.01 -0.02 -0.04 0.02 -0.05 -0.08 0.01 0.00 0.00 20 8 0.01 -0.00 -0.00 0.01 0.00 -0.03 -0.00 0.00 0.00 21 8 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 22 8 0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 23 1 -0.04 -0.07 -0.00 -0.05 -0.14 -0.01 0.04 0.05 -0.01 24 1 0.01 -0.01 0.00 -0.05 -0.09 0.03 -0.05 -0.08 0.01 25 1 -0.27 -0.31 0.02 0.20 0.10 0.02 0.24 0.41 -0.05 26 1 0.00 -0.14 0.15 -0.00 -0.01 -0.08 0.03 0.02 -0.21 27 1 -0.05 -0.06 0.05 -0.03 -0.33 -0.17 -0.06 -0.05 0.07 28 1 -0.31 -0.09 -0.15 -0.12 0.09 -0.08 0.05 -0.26 0.11 29 1 -0.29 -0.06 -0.17 0.02 -0.03 0.02 0.02 -0.01 0.02 30 1 0.05 -0.14 -0.14 0.01 0.36 0.28 -0.16 0.11 0.21 31 1 -0.01 0.07 -0.01 -0.08 0.10 -0.06 -0.01 0.05 -0.02 32 1 -0.08 -0.10 0.01 0.11 0.16 -0.02 -0.02 -0.01 0.01 33 1 0.05 0.29 -0.08 -0.04 -0.27 0.07 0.02 0.12 -0.02 34 1 -0.26 0.13 -0.26 -0.08 0.05 -0.10 0.34 -0.17 0.34 35 1 0.01 0.04 0.05 0.02 0.04 0.06 0.00 -0.05 -0.09 36 1 0.02 -0.08 0.31 0.01 -0.06 0.21 -0.00 0.01 -0.04 37 1 0.11 0.05 0.00 0.17 0.03 0.01 0.43 0.12 0.02 38 1 0.03 0.02 -0.02 0.03 -0.00 -0.01 -0.07 -0.02 0.05 39 1 -0.01 -0.01 0.01 0.07 0.01 -0.17 -0.02 -0.00 0.04 40 1 0.02 -0.05 0.01 0.03 -0.03 0.04 -0.02 0.07 0.02 41 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 42 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 17 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 1257.5268 1275.1536 1283.6007 Red. masses -- 1.6734 1.3624 1.6996 Frc consts -- 1.5592 1.3052 1.6499 IR Inten -- 15.6870 48.0345 3.3207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.03 -0.00 2 6 -0.03 0.01 0.05 -0.02 -0.00 0.04 -0.03 0.03 0.02 3 6 -0.02 -0.02 -0.05 0.03 -0.02 0.04 0.02 -0.04 0.04 4 6 0.05 -0.01 -0.03 0.01 0.01 -0.08 0.03 -0.08 0.13 5 6 -0.00 -0.02 0.04 -0.00 -0.01 0.03 0.03 0.00 -0.01 6 6 0.00 0.01 -0.04 -0.00 0.04 -0.00 0.03 -0.02 -0.00 7 6 0.00 0.07 0.14 -0.04 0.03 -0.07 -0.07 0.07 -0.07 8 6 -0.06 -0.03 -0.04 0.04 0.01 -0.01 0.05 -0.02 -0.01 9 6 -0.06 -0.01 0.05 -0.05 0.01 0.03 -0.06 0.01 -0.01 10 6 0.01 0.00 -0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.02 11 6 -0.01 0.02 -0.00 -0.02 -0.01 0.01 0.02 0.03 -0.04 12 7 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 13 7 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 0.04 -0.01 14 7 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.00 15 8 -0.02 0.00 0.00 0.03 -0.00 -0.01 -0.01 -0.00 0.00 16 8 0.03 -0.01 0.02 -0.00 -0.00 0.00 -0.01 0.00 0.00 17 8 0.01 -0.00 -0.04 0.01 -0.00 -0.02 0.00 -0.01 -0.01 18 8 -0.01 0.00 -0.02 0.01 0.01 -0.02 -0.02 -0.00 -0.00 19 8 0.01 -0.01 -0.04 -0.01 -0.02 0.00 0.00 -0.01 0.01 20 8 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 21 8 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 22 8 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 23 1 -0.16 -0.29 0.04 0.11 0.20 -0.04 0.09 0.18 -0.04 24 1 0.13 0.21 -0.00 -0.08 -0.21 -0.01 -0.08 -0.20 -0.01 25 1 0.11 -0.02 0.07 0.01 -0.35 0.13 -0.02 0.27 -0.11 26 1 0.03 -0.19 -0.10 0.03 -0.22 0.41 0.05 -0.10 -0.00 27 1 0.36 0.17 -0.21 -0.03 -0.07 -0.03 0.04 0.06 0.06 28 1 0.20 0.09 0.13 0.05 -0.10 0.11 -0.15 0.21 -0.11 29 1 0.37 0.07 0.19 0.27 0.02 0.14 0.22 -0.10 0.16 30 1 -0.04 -0.11 -0.07 -0.12 0.17 0.22 0.11 -0.35 -0.37 31 1 0.02 -0.02 0.01 -0.02 0.06 -0.02 -0.02 0.04 -0.01 32 1 -0.00 0.00 0.00 0.02 0.04 0.00 -0.01 -0.02 -0.01 33 1 0.00 0.02 -0.00 0.00 -0.02 0.00 -0.01 -0.04 0.01 34 1 0.00 0.00 0.00 -0.12 0.07 -0.15 0.15 -0.08 0.18 35 1 0.02 -0.03 -0.06 -0.01 0.13 0.23 -0.00 0.02 0.04 36 1 -0.02 0.09 -0.33 -0.01 0.07 -0.27 -0.01 0.07 -0.23 37 1 -0.06 -0.01 -0.00 0.16 0.04 0.01 -0.30 -0.08 -0.02 38 1 0.24 0.06 -0.18 -0.20 -0.03 0.15 -0.20 -0.04 0.15 39 1 -0.06 0.01 0.16 -0.02 0.00 0.06 0.01 -0.01 -0.03 40 1 0.02 -0.03 0.02 0.02 -0.10 -0.02 0.04 0.06 0.14 41 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 42 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 43 17 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1291.1559 1295.2934 1303.8814 Red. masses -- 1.0946 1.8675 1.8829 Frc consts -- 1.0752 1.8461 1.8861 IR Inten -- 34.8412 34.6837 161.3572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.01 0.03 0.01 0.03 0.05 0.02 2 6 0.01 -0.00 -0.02 -0.04 0.00 0.15 -0.06 0.01 0.12 3 6 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.01 0.00 0.01 4 6 0.00 0.02 -0.01 -0.05 -0.09 -0.01 -0.11 -0.09 0.05 5 6 -0.00 0.00 0.00 -0.01 0.03 -0.01 0.02 -0.02 0.01 6 6 -0.01 0.02 -0.01 0.04 -0.07 0.05 0.01 0.06 -0.05 7 6 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.02 -0.01 8 6 -0.01 -0.01 0.00 0.04 0.08 -0.02 -0.05 -0.00 -0.02 9 6 0.01 0.00 -0.00 -0.01 -0.03 0.02 0.05 0.02 -0.04 10 6 -0.01 0.00 0.00 0.01 -0.02 -0.02 -0.04 -0.02 0.06 11 6 -0.01 -0.01 0.01 0.03 0.03 -0.01 0.03 0.03 -0.02 12 7 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.03 -0.02 13 7 -0.00 -0.01 0.00 0.03 0.05 0.01 0.03 0.04 -0.00 14 7 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.00 15 8 0.01 -0.00 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.00 17 8 -0.00 0.00 0.01 0.02 -0.01 -0.06 0.02 -0.01 -0.05 18 8 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.01 0.00 -0.02 19 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 20 8 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.02 21 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 22 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.00 -0.01 0.00 -0.02 -0.05 0.01 0.01 0.02 -0.00 24 1 0.00 0.00 -0.00 -0.00 0.05 0.01 0.02 -0.02 -0.02 25 1 0.02 -0.04 0.02 -0.19 -0.05 -0.03 0.35 0.12 0.04 26 1 -0.00 -0.07 0.09 -0.01 0.38 -0.32 0.06 -0.25 0.20 27 1 0.03 0.02 -0.00 -0.24 -0.27 -0.12 0.16 0.05 -0.15 28 1 0.04 -0.03 0.02 -0.16 0.19 -0.13 0.23 0.14 0.01 29 1 -0.04 0.02 -0.03 0.12 -0.05 0.08 -0.23 0.05 -0.11 30 1 0.00 0.03 0.02 -0.07 0.14 0.15 0.03 0.04 -0.00 31 1 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.04 -0.14 0.03 32 1 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.03 -0.02 33 1 0.00 0.01 -0.00 -0.01 -0.09 0.02 -0.01 -0.11 0.03 34 1 -0.01 0.00 -0.01 -0.13 0.07 -0.12 0.05 -0.02 0.05 35 1 -0.00 0.02 0.04 0.00 -0.04 -0.07 -0.01 0.06 0.11 36 1 0.00 -0.01 0.04 -0.01 0.04 -0.15 0.02 -0.10 0.38 37 1 -0.01 -0.00 -0.00 0.31 0.10 0.01 0.21 0.07 0.00 38 1 0.01 0.00 -0.00 0.04 -0.01 -0.04 -0.04 0.01 0.03 39 1 0.01 0.00 -0.02 -0.06 0.01 0.19 -0.04 0.00 0.11 40 1 0.26 0.41 0.85 -0.05 0.31 0.13 0.18 -0.39 0.10 41 6 -0.02 -0.03 -0.06 0.00 -0.02 -0.01 -0.01 0.03 -0.01 42 17 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 43 17 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 44 17 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 88 89 90 A A A Frequencies -- 1309.8960 1322.4113 1332.9134 Red. masses -- 1.1101 1.5943 1.5415 Frc consts -- 1.1223 1.6427 1.6137 IR Inten -- 52.4867 33.7351 47.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.00 2 6 -0.01 0.00 0.01 -0.00 -0.00 -0.03 -0.01 0.01 -0.04 3 6 0.00 -0.01 0.01 0.01 -0.02 0.02 0.00 0.05 -0.02 4 6 -0.02 -0.01 0.01 0.00 0.08 -0.01 -0.02 0.05 0.05 5 6 0.01 -0.00 0.01 0.01 0.01 -0.01 0.03 -0.02 0.01 6 6 -0.00 0.01 -0.02 0.00 -0.04 0.03 -0.04 0.04 -0.07 7 6 -0.01 0.02 -0.01 -0.05 0.03 -0.05 0.10 -0.04 0.04 8 6 -0.02 -0.02 -0.00 0.03 0.04 -0.00 0.01 0.07 -0.01 9 6 0.01 0.01 -0.01 -0.02 -0.11 0.03 -0.00 -0.06 0.01 10 6 -0.01 -0.00 0.02 -0.07 -0.04 0.02 0.01 -0.00 -0.03 11 6 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.02 0.03 12 7 -0.00 0.01 -0.01 0.04 0.03 -0.01 0.01 -0.01 0.00 13 7 0.00 0.00 -0.00 -0.06 -0.05 -0.03 -0.01 -0.01 -0.01 14 7 -0.00 -0.01 -0.00 0.02 -0.00 0.01 0.00 0.01 0.00 15 8 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 16 8 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.00 17 8 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.02 18 8 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.02 -0.01 -0.01 19 8 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.03 -0.03 -0.02 20 8 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 21 8 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 22 8 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 23 1 0.01 0.02 -0.00 0.01 0.09 -0.02 -0.12 -0.21 0.06 24 1 0.00 -0.03 -0.01 0.01 -0.05 -0.01 -0.12 -0.07 0.01 25 1 0.12 -0.03 0.04 -0.15 0.01 -0.04 0.11 0.15 -0.02 26 1 0.01 -0.12 0.17 -0.02 0.10 -0.03 -0.02 -0.12 0.16 27 1 0.13 0.07 -0.05 0.23 0.02 -0.20 -0.29 -0.28 -0.08 28 1 0.11 0.03 0.03 0.14 0.51 -0.11 -0.28 0.22 -0.21 29 1 -0.06 0.04 -0.03 0.24 0.46 -0.07 0.10 0.08 -0.01 30 1 0.02 -0.00 -0.02 -0.00 0.01 0.03 -0.02 -0.14 -0.07 31 1 0.02 -0.05 0.01 0.15 -0.30 0.09 -0.00 0.02 -0.01 32 1 -0.00 -0.01 -0.00 -0.04 -0.07 0.01 0.01 0.02 0.00 33 1 -0.00 -0.02 0.00 0.00 0.08 -0.01 0.00 0.03 -0.00 34 1 -0.02 0.01 0.00 0.03 -0.01 0.03 0.12 -0.06 0.13 35 1 -0.00 0.03 0.05 0.00 -0.06 -0.10 -0.01 0.26 0.48 36 1 0.01 -0.03 0.13 0.01 -0.06 0.21 -0.01 0.03 -0.13 37 1 0.00 0.00 -0.00 0.15 0.04 0.01 0.18 0.05 0.00 38 1 -0.03 -0.00 0.03 -0.10 -0.02 0.08 0.08 0.01 -0.05 39 1 -0.00 -0.00 0.00 0.01 -0.00 -0.03 0.04 -0.01 -0.11 40 1 -0.41 0.77 -0.30 0.03 -0.06 0.02 -0.03 0.03 -0.04 41 6 0.03 -0.05 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 17 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 17 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 44 17 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 1346.3919 1352.9789 1366.2010 Red. masses -- 1.4648 1.3928 1.6012 Frc consts -- 1.5645 1.5021 1.7609 IR Inten -- 33.6620 88.1412 184.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.00 -0.01 0.06 -0.01 0.04 -0.16 0.03 2 6 -0.02 -0.03 -0.01 0.00 -0.06 0.02 0.01 -0.01 0.03 3 6 0.00 -0.01 0.02 0.01 0.02 -0.00 0.01 0.01 -0.00 4 6 -0.03 0.03 0.00 0.03 0.02 0.02 0.03 -0.04 0.03 5 6 0.03 -0.00 0.00 0.04 0.02 -0.00 0.00 -0.00 -0.01 6 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 0.01 0.01 0.01 7 6 -0.03 -0.00 -0.03 0.02 0.00 0.00 0.01 -0.00 0.00 8 6 -0.06 0.03 0.03 -0.01 0.02 0.03 0.02 -0.01 -0.01 9 6 0.05 -0.07 0.02 -0.03 0.05 -0.04 -0.02 0.03 -0.02 10 6 0.04 0.04 -0.02 -0.01 -0.02 0.00 -0.04 -0.06 0.03 11 6 -0.01 -0.02 0.01 -0.02 -0.07 -0.06 0.00 -0.01 -0.04 12 7 -0.01 -0.03 0.01 0.01 0.01 0.00 0.00 -0.00 -0.02 13 7 0.02 0.02 0.01 -0.02 -0.03 -0.01 -0.00 0.05 -0.00 14 7 -0.01 0.04 -0.01 0.01 -0.02 0.01 -0.02 0.06 -0.02 15 8 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 16 8 0.02 -0.01 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.01 17 8 0.01 0.02 -0.01 0.01 0.03 -0.02 0.00 0.01 -0.01 18 8 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 19 8 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 20 8 -0.02 -0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.03 21 8 -0.01 0.00 -0.01 0.00 0.03 0.01 0.00 0.01 0.01 22 8 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.00 0.08 -0.02 -0.09 -0.10 0.03 -0.03 -0.05 0.02 24 1 0.09 0.05 -0.02 -0.05 -0.06 -0.01 -0.04 -0.05 -0.00 25 1 -0.06 0.09 -0.05 -0.20 0.08 -0.08 -0.08 0.03 -0.04 26 1 -0.01 -0.03 0.15 -0.02 0.02 0.07 0.02 -0.05 -0.14 27 1 0.39 0.01 -0.37 -0.03 -0.30 -0.25 -0.12 -0.02 0.09 28 1 -0.24 0.11 -0.17 -0.01 -0.22 0.07 0.17 -0.00 0.08 29 1 -0.24 -0.15 -0.10 0.13 0.01 0.07 0.01 0.66 -0.37 30 1 0.23 0.21 -0.03 0.34 0.42 -0.02 0.07 0.08 -0.03 31 1 -0.13 0.33 -0.09 0.08 -0.20 0.06 -0.11 0.31 -0.09 32 1 0.08 0.14 0.01 -0.06 -0.11 -0.00 0.15 0.26 0.01 33 1 0.00 0.00 0.00 -0.00 0.02 -0.00 0.01 -0.04 0.01 34 1 0.09 -0.05 0.09 0.10 -0.05 0.10 -0.01 0.00 -0.01 35 1 0.01 -0.10 -0.18 -0.00 0.05 0.10 -0.00 0.05 0.09 36 1 -0.02 0.05 -0.23 0.01 -0.02 0.08 -0.00 0.01 -0.03 37 1 0.08 0.02 0.00 -0.33 -0.09 -0.01 -0.17 -0.05 -0.01 38 1 -0.08 -0.00 0.05 -0.02 -0.01 0.01 -0.00 -0.01 0.00 39 1 -0.06 0.03 0.18 -0.12 0.05 0.35 -0.03 0.01 0.10 40 1 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 42 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 17 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 1374.4323 1386.1666 1395.4773 Red. masses -- 1.4321 1.2957 1.3935 Frc consts -- 1.5939 1.4668 1.5988 IR Inten -- 4.8307 22.5420 31.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 0.03 -0.00 2 6 -0.03 0.04 0.03 -0.01 0.02 0.01 0.05 -0.03 0.05 3 6 0.01 0.02 -0.01 -0.09 -0.05 -0.04 0.00 -0.00 -0.00 4 6 -0.01 -0.02 -0.05 -0.00 -0.00 0.02 -0.03 0.03 -0.00 5 6 0.00 0.05 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 6 6 -0.02 -0.10 -0.09 -0.00 0.00 -0.04 0.00 0.03 0.01 7 6 -0.00 0.03 0.04 -0.02 -0.02 0.01 0.00 0.00 0.02 8 6 -0.01 -0.04 -0.04 0.02 0.02 0.00 0.03 -0.06 -0.07 9 6 0.02 0.00 0.02 0.01 0.03 0.00 0.04 -0.03 0.06 10 6 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.02 -0.01 -0.01 11 6 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.05 -0.05 0.02 12 7 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 13 7 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 14 7 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 8 0.04 0.01 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 16 8 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.03 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.01 18 8 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 8 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 20 8 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 21 8 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 22 8 0.00 -0.00 0.00 0.00 0.00 0.06 -0.00 0.00 0.00 23 1 -0.07 -0.13 0.03 0.52 0.37 -0.14 0.01 -0.01 -0.00 24 1 -0.08 -0.07 -0.00 -0.05 0.17 0.10 -0.00 -0.00 0.00 25 1 -0.28 0.22 -0.11 0.06 0.06 0.00 0.07 -0.03 0.02 26 1 -0.09 0.51 0.58 0.00 -0.05 0.24 0.03 -0.17 -0.13 27 1 0.01 0.24 0.21 -0.09 -0.11 -0.03 -0.12 0.41 0.49 28 1 0.07 0.04 0.03 -0.20 -0.10 -0.05 -0.19 0.23 -0.14 29 1 -0.03 0.02 -0.03 0.11 0.21 -0.09 0.02 0.01 -0.03 30 1 -0.04 0.06 0.08 0.08 0.03 -0.04 0.43 0.37 -0.09 31 1 -0.01 0.03 -0.01 0.03 -0.08 0.02 0.03 -0.08 0.02 32 1 0.01 0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 -0.00 33 1 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 34 1 0.11 -0.06 0.11 0.01 -0.01 0.02 -0.01 0.00 -0.01 35 1 -0.00 0.02 0.03 0.01 -0.10 -0.19 -0.00 0.03 0.05 36 1 -0.00 0.00 -0.01 -0.01 0.02 -0.08 -0.01 0.03 -0.11 37 1 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.09 0.02 0.00 38 1 0.01 -0.01 -0.01 0.39 0.08 -0.27 0.00 0.00 -0.00 39 1 0.04 -0.03 -0.13 0.01 -0.01 -0.05 -0.03 0.01 0.09 40 1 0.02 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.01 41 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 42 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 97 98 99 A A A Frequencies -- 1401.7143 1414.9721 1417.9119 Red. masses -- 1.3490 1.4045 1.3704 Frc consts -- 1.5616 1.6568 1.6233 IR Inten -- 14.7787 21.0875 31.8579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.00 -0.01 0.01 -0.01 -0.00 -0.03 -0.00 2 6 0.01 -0.02 0.01 -0.01 -0.03 -0.02 0.00 -0.00 0.00 3 6 -0.03 0.01 -0.04 0.03 0.05 -0.01 -0.03 -0.06 0.03 4 6 0.02 0.01 0.00 0.06 -0.01 0.03 0.05 0.01 0.03 5 6 0.02 0.02 -0.00 -0.11 -0.03 -0.01 -0.06 0.00 -0.00 6 6 -0.00 -0.01 0.01 0.03 -0.04 0.01 0.00 -0.01 -0.04 7 6 0.01 0.01 -0.03 -0.02 0.02 -0.03 0.01 -0.03 0.05 8 6 0.03 0.02 -0.02 -0.01 -0.00 0.02 0.05 0.04 -0.02 9 6 -0.06 -0.08 -0.02 -0.02 0.02 -0.01 -0.06 -0.03 -0.02 10 6 -0.02 0.07 0.01 0.01 -0.01 0.01 -0.02 0.03 0.00 11 6 -0.00 -0.01 -0.02 -0.05 0.02 0.05 -0.03 -0.02 0.01 12 7 0.00 -0.02 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.01 13 7 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 14 7 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 15 8 -0.01 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 17 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 18 8 -0.01 -0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 19 8 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 20 8 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 21 8 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 22 8 0.01 -0.01 0.04 0.01 -0.01 0.01 -0.01 0.02 -0.03 23 1 0.24 0.08 -0.04 -0.04 -0.12 0.04 -0.01 0.12 -0.03 24 1 -0.34 -0.18 0.09 -0.32 -0.28 0.04 0.50 0.40 -0.08 25 1 -0.06 -0.07 0.01 0.47 -0.04 0.14 0.27 -0.01 0.08 26 1 0.00 -0.06 -0.07 -0.03 0.37 0.09 -0.02 0.17 0.19 27 1 -0.06 0.02 0.05 0.11 -0.02 -0.10 -0.28 -0.16 0.07 28 1 0.42 0.29 0.07 0.01 -0.07 0.03 0.21 0.14 0.04 29 1 -0.12 -0.34 0.20 -0.02 0.07 -0.06 0.02 -0.12 0.12 30 1 0.01 0.08 0.04 0.34 -0.03 -0.30 0.21 0.07 -0.14 31 1 -0.07 0.19 -0.05 0.00 -0.00 0.01 -0.03 0.11 -0.03 32 1 0.03 0.06 0.01 -0.01 -0.01 -0.00 0.02 0.04 0.01 33 1 -0.00 0.03 -0.01 0.00 0.01 -0.00 -0.00 0.03 -0.00 34 1 0.09 -0.05 0.08 -0.17 0.09 -0.16 -0.01 0.01 -0.01 35 1 -0.01 0.05 0.09 -0.00 -0.01 -0.01 0.00 -0.02 -0.05 36 1 0.02 -0.06 0.21 -0.00 0.01 -0.05 0.01 -0.04 0.13 37 1 -0.07 -0.02 -0.00 0.18 0.05 0.00 0.00 0.00 0.00 38 1 0.31 0.04 -0.21 0.11 -0.00 -0.07 -0.23 -0.02 0.15 39 1 -0.03 0.02 0.10 -0.02 0.01 0.05 -0.01 0.00 0.02 40 1 0.00 -0.01 -0.00 0.02 -0.03 0.02 0.00 -0.01 0.00 41 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 42 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 17 -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 -- 1434.8875 1442.7148 1447.4988 Red. masses -- 1.5462 2.1330 1.8167 Frc consts -- 1.8756 2.6158 2.2427 IR Inten -- 20.5489 80.8552 42.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 2 6 -0.01 -0.07 -0.02 0.00 0.16 0.08 0.02 0.11 0.03 3 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.03 -0.06 0.01 4 6 0.01 0.01 -0.03 0.01 0.09 0.04 0.02 -0.04 -0.04 5 6 -0.01 -0.15 0.03 -0.08 -0.08 -0.01 0.03 0.05 0.00 6 6 0.01 0.03 -0.01 0.03 0.01 0.01 -0.01 -0.04 0.04 7 6 0.06 0.03 -0.03 0.02 0.01 -0.03 0.12 0.08 -0.05 8 6 -0.03 -0.03 0.00 -0.03 0.01 0.00 -0.07 -0.02 0.02 9 6 0.01 0.01 0.01 0.02 -0.04 0.01 -0.02 0.02 -0.02 10 6 -0.04 0.01 -0.02 0.00 0.01 -0.01 0.03 0.00 0.02 11 6 0.00 0.04 0.02 0.01 -0.14 -0.11 -0.06 -0.02 0.06 12 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 13 7 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 14 7 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 15 8 0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.00 16 8 -0.00 0.01 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 17 8 0.00 0.02 -0.00 -0.00 -0.04 -0.01 -0.01 -0.03 0.01 18 8 0.03 0.03 0.03 0.03 0.02 0.01 -0.01 -0.01 -0.00 19 8 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.03 -0.03 -0.01 20 8 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 21 8 -0.01 -0.01 -0.01 0.02 0.03 0.03 -0.01 -0.00 -0.02 22 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 23 1 0.14 0.15 -0.04 0.00 0.01 -0.00 0.14 0.22 -0.08 24 1 0.07 0.06 -0.01 -0.05 -0.05 0.00 0.13 0.14 0.02 25 1 -0.27 0.58 -0.27 0.37 0.19 0.02 -0.18 -0.13 0.00 26 1 0.00 0.10 -0.03 0.02 0.14 -0.10 -0.04 0.12 -0.30 27 1 0.06 0.08 0.02 0.11 0.01 -0.12 0.17 -0.01 -0.17 28 1 0.01 -0.04 0.03 -0.13 0.12 -0.11 0.14 -0.11 0.10 29 1 0.12 -0.09 0.16 -0.00 -0.05 0.02 -0.11 0.02 -0.08 30 1 0.01 -0.06 -0.05 -0.17 0.26 0.30 0.32 0.05 -0.19 31 1 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.00 -0.01 0.00 32 1 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 33 1 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 34 1 -0.31 0.16 -0.31 -0.19 0.10 -0.20 0.09 -0.05 0.09 35 1 -0.01 0.11 0.21 -0.00 0.04 0.09 -0.02 0.21 0.40 36 1 0.01 -0.04 0.12 -0.00 -0.00 -0.01 -0.00 0.02 -0.06 37 1 0.08 0.02 0.01 -0.43 -0.12 -0.01 0.19 0.06 -0.00 38 1 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 0.01 39 1 -0.06 0.03 0.18 0.11 -0.06 -0.35 0.11 -0.06 -0.33 40 1 -0.01 0.02 -0.00 0.01 -0.00 0.01 0.01 -0.02 0.00 41 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 42 17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 43 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 44 17 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 -- 1449.7307 1460.9831 1496.9639 Red. masses -- 1.7256 1.7804 1.0817 Frc consts -- 2.1368 2.2391 1.4282 IR Inten -- 16.0316 59.7637 7.5933 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 -0.02 0.10 -0.02 -0.00 0.00 -0.00 2 6 0.02 0.12 0.03 0.00 0.02 0.00 -0.00 -0.00 0.00 3 6 0.03 0.05 -0.01 0.00 0.01 0.00 0.06 -0.05 -0.02 4 6 0.02 -0.03 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 5 6 0.04 -0.04 0.01 0.01 -0.07 0.02 -0.00 -0.00 0.00 6 6 0.02 0.06 -0.01 0.01 0.04 -0.02 0.00 0.00 -0.01 7 6 -0.09 -0.06 0.03 -0.03 -0.02 0.02 -0.00 -0.01 0.00 8 6 0.03 0.04 0.01 0.05 0.03 -0.01 0.00 -0.00 -0.00 9 6 0.00 0.02 -0.00 -0.10 -0.05 -0.03 -0.00 -0.00 -0.00 10 6 -0.06 0.01 -0.02 0.14 0.01 0.07 0.00 -0.00 0.00 11 6 -0.07 -0.03 0.06 -0.00 -0.01 0.01 0.00 0.00 -0.00 12 7 -0.00 0.02 -0.00 0.00 -0.04 0.00 0.00 -0.00 0.00 13 7 -0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 14 7 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.00 -0.00 0.00 15 8 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 8 -0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.02 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 20 8 0.02 -0.01 -0.01 -0.03 0.01 0.03 -0.00 0.00 0.00 21 8 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 22 8 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 23 1 -0.16 -0.18 0.06 -0.02 -0.04 0.02 -0.55 0.37 -0.25 24 1 -0.13 -0.12 0.00 0.00 -0.02 -0.02 -0.29 0.30 0.57 25 1 -0.28 0.16 -0.14 -0.19 0.25 -0.14 0.00 0.01 -0.00 26 1 0.06 -0.29 0.04 0.03 -0.12 0.06 0.00 0.00 0.02 27 1 -0.06 -0.13 -0.08 -0.11 -0.10 0.01 -0.01 -0.00 0.01 28 1 0.05 -0.10 0.06 0.36 0.12 0.11 0.00 0.00 0.00 29 1 0.17 -0.12 0.22 -0.46 0.12 -0.43 -0.00 0.00 -0.00 30 1 0.34 0.06 -0.20 0.01 0.01 0.01 -0.01 -0.00 0.00 31 1 -0.01 0.04 -0.02 0.01 -0.07 0.02 -0.00 0.00 -0.00 32 1 0.04 0.06 0.01 -0.08 -0.13 -0.02 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 34 1 -0.05 0.02 -0.05 -0.12 0.06 -0.12 -0.00 0.00 -0.00 35 1 0.01 -0.15 -0.29 0.00 -0.05 -0.09 -0.00 0.01 0.02 36 1 0.02 -0.05 0.17 -0.03 0.10 -0.33 -0.00 0.00 -0.00 37 1 0.19 0.06 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.01 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.01 39 1 0.12 -0.06 -0.36 0.01 -0.01 -0.04 -0.01 0.00 0.01 40 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 42 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 43 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 1568.8327 1635.2723 1714.5165 Red. masses -- 2.0519 1.2483 5.6718 Frc consts -- 2.9756 1.9668 9.8232 IR Inten -- 261.6360 110.8924 832.3988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.18 -0.06 -0.05 0.03 -0.05 0.46 0.17 0.18 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.02 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.02 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.10 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.03 -0.01 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 12 7 0.09 -0.17 0.05 0.01 -0.01 0.01 -0.07 -0.03 -0.01 13 7 0.02 -0.02 0.01 0.04 0.02 0.02 -0.27 -0.13 -0.12 14 7 0.00 -0.03 0.01 -0.01 -0.10 -0.01 -0.06 -0.09 -0.04 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 0.01 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 -0.01 0.00 0.00 -0.00 -0.00 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.02 -0.02 0.01 26 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.00 27 1 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 28 1 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 29 1 0.19 0.30 0.02 0.01 0.05 -0.02 -0.06 -0.14 0.05 30 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 31 1 -0.23 0.79 -0.14 0.02 -0.02 0.02 -0.17 0.29 -0.20 32 1 -0.12 -0.20 -0.05 0.28 0.42 0.40 0.28 0.43 0.27 33 1 0.04 -0.10 0.00 -0.30 0.68 -0.12 -0.26 0.09 0.04 34 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.06 0.04 -0.04 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 0.01 -0.05 0.16 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 37 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 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 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 40 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 109 110 111 A A A Frequencies -- 3074.9045 3081.7447 3084.1138 Red. masses -- 1.0843 1.0845 1.0600 Frc consts -- 6.0405 6.0683 5.9403 IR Inten -- 16.2234 29.1447 35.4130 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 -0.04 0.05 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.02 -0.03 -0.07 0.00 -0.00 -0.01 0.00 -0.00 -0.00 6 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 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 0.00 0.01 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 -0.04 0.04 -0.06 -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 0.01 -0.00 0.00 0.01 0.06 -0.19 -0.52 24 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.48 -0.42 0.53 25 1 -0.23 0.28 0.91 -0.01 0.02 0.05 -0.00 0.00 0.01 26 1 0.09 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 28 1 0.06 -0.05 -0.14 -0.00 0.00 0.00 0.00 -0.00 -0.01 29 1 -0.03 0.02 0.04 -0.01 0.01 0.01 -0.01 0.01 0.01 30 1 -0.03 0.03 -0.04 0.56 -0.46 0.68 0.01 -0.01 0.01 31 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 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 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 40 1 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 44 17 -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 -- 3087.6345 3102.8676 3113.9124 Red. masses -- 1.0836 1.0857 1.0874 Frc consts -- 6.0868 6.1588 6.2122 IR Inten -- 5.8786 26.9442 26.5549 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -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 0.02 -0.02 -0.05 0.02 -0.02 -0.05 -0.00 0.00 0.00 10 6 -0.03 0.02 0.04 0.03 -0.03 -0.05 -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 -0.00 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.04 0.04 0.14 -0.02 0.02 0.06 0.02 -0.03 -0.08 26 1 0.02 0.00 -0.00 0.02 0.00 -0.00 0.98 0.13 -0.00 27 1 -0.03 0.03 -0.03 -0.01 0.01 -0.01 0.04 -0.04 0.05 28 1 -0.29 0.23 0.65 -0.26 0.19 0.56 0.00 -0.00 -0.01 29 1 0.32 -0.29 -0.47 -0.39 0.34 0.56 0.00 -0.00 -0.01 30 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 31 1 -0.00 0.00 -0.00 0.00 -0.00 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 0.00 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 0.01 0.01 -0.00 -0.01 -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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 42 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 43 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 3124.9827 3138.4611 3146.8860 Red. masses -- 1.0883 1.0914 1.1075 Frc consts -- 6.2616 6.3341 6.4616 IR Inten -- 26.6093 213.1461 19.3403 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 -0.02 -0.00 -0.09 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 0.01 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 -0.04 0.05 -0.05 -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 -0.00 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 -0.02 -0.05 0.00 -0.00 -0.01 -0.09 0.30 0.77 24 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.32 -0.29 0.34 25 1 -0.00 0.00 0.01 -0.01 0.01 0.04 -0.00 0.00 0.00 26 1 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 27 1 0.52 -0.57 0.62 0.01 -0.01 0.01 0.03 -0.03 0.03 28 1 -0.02 0.02 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 29 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 40 1 -0.02 -0.01 0.01 0.86 0.30 -0.41 0.00 0.00 -0.00 41 6 0.00 0.00 -0.00 -0.08 -0.03 0.04 -0.00 -0.00 0.00 42 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 44 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 118 119 120 A A A Frequencies -- 3608.1388 3659.5287 3714.5339 Red. masses -- 1.0480 1.0772 1.0995 Frc consts -- 8.0384 8.4995 8.9381 IR Inten -- 49.9399 49.3458 45.8308 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 -0.07 -0.02 -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 -0.05 -0.03 0.00 -0.00 -0.00 -0.06 0.02 -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 -0.02 -0.01 -0.00 0.94 0.32 0.03 0.01 0.00 0.00 32 1 -0.48 0.42 -0.20 -0.02 0.02 -0.01 0.54 -0.47 0.20 33 1 0.42 0.24 0.56 0.01 0.01 0.01 0.36 0.22 0.52 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 44 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3804.3672 3815.7549 3866.1110 Red. masses -- 1.0652 1.0654 1.0652 Frc consts -- 9.0835 9.1399 9.3806 IR Inten -- 140.4059 129.0001 90.0677 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 -0.01 -0.06 0.00 18 8 -0.03 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 8 -0.00 -0.00 0.00 -0.05 -0.03 0.02 -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 -0.00 -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 0.41 0.91 -0.03 -0.01 -0.02 0.00 -0.00 -0.00 0.00 35 1 0.02 0.01 -0.01 0.87 0.41 -0.27 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 -0.01 -0.02 38 1 0.00 -0.00 0.00 0.02 -0.00 0.02 -0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.10 0.99 -0.04 40 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 43 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 44 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3892.1690 3909.8157 3925.0546 Red. masses -- 1.0660 1.0668 1.0670 Frc consts -- 9.5148 9.6082 9.6849 IR Inten -- 95.1018 70.7526 92.7441 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 0.00 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 -0.06 0.02 0.00 21 8 0.01 -0.03 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 8 0.00 -0.00 0.00 -0.04 0.01 -0.05 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 0.01 -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 0.01 -0.01 -0.00 30 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 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 -0.02 -0.01 0.01 -0.00 -0.00 0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.95 -0.29 -0.08 37 1 -0.22 0.47 0.85 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 -0.00 0.00 -0.00 0.64 -0.14 0.75 -0.00 0.00 -0.00 39 1 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 42 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 17 -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 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 17 and mass 34.96885 Atom 43 has atomic number 17 and mass 34.96885 Atom 44 has atomic number 17 and mass 34.96885 Molecular mass: 437.01595 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7192.52992******************** X 0.99987 0.01576 0.00267 Y -0.01574 0.99985 -0.00766 Z -0.00279 0.00762 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01204 0.00554 0.00489 Rotational constants (GHZ): 0.25092 0.11551 0.10184 Zero-point vibrational energy 886011.5 (Joules/Mol) 211.76184 (Kcal/Mol) Warning -- explicit consideration of 45 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.91 26.29 43.89 60.35 63.66 (Kelvin) 81.74 107.22 122.90 154.21 184.59 202.86 218.74 241.04 274.29 306.18 315.27 327.40 370.67 377.95 380.78 398.45 417.99 441.01 447.03 451.18 472.40 478.64 502.46 506.39 530.96 536.23 562.10 585.48 605.59 628.60 670.12 699.44 711.77 724.13 738.01 766.28 769.17 807.51 860.31 892.83 901.34 915.34 966.70 969.57 989.64 1056.33 1074.79 1093.07 1109.50 1133.24 1209.17 1220.68 1283.35 1332.36 1347.33 1380.33 1404.07 1443.14 1477.72 1493.16 1524.90 1538.59 1574.07 1582.58 1590.04 1602.03 1617.35 1638.86 1649.00 1664.51 1689.67 1714.28 1726.91 1768.08 1776.34 1802.72 1809.30 1834.66 1846.82 1857.69 1863.64 1875.99 1884.65 1902.65 1917.77 1937.16 1946.63 1965.66 1977.50 1994.38 2007.78 2016.75 2035.83 2040.06 2064.48 2075.74 2082.63 2085.84 2102.03 2153.80 2257.20 2352.79 2466.81 4424.10 4433.94 4437.35 4442.42 4464.33 4480.23 4496.15 4515.55 4527.67 5191.31 5265.25 5344.39 5473.64 5490.02 5562.47 5599.96 5625.35 5647.28 Zero-point correction= 0.337464 (Hartree/Particle) Thermal correction to Energy= 0.363575 Thermal correction to Enthalpy= 0.364519 Thermal correction to Gibbs Free Energy= 0.279530 Sum of electronic and zero-point Energies= -2614.615335 Sum of electronic and thermal Energies= -2614.589224 Sum of electronic and thermal Enthalpies= -2614.588279 Sum of electronic and thermal Free Energies= -2614.673269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 228.147 98.798 178.875 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.114 Rotational 0.889 2.981 35.942 Vibrational 226.369 92.836 98.819 Vibration 1 0.593 1.986 7.087 Vibration 2 0.593 1.986 6.814 Vibration 3 0.594 1.984 5.796 Vibration 4 0.595 1.980 5.165 Vibration 5 0.595 1.980 5.059 Vibration 6 0.596 1.975 4.565 Vibration 7 0.599 1.966 4.030 Vibration 8 0.601 1.959 3.762 Vibration 9 0.606 1.943 3.319 Vibration 10 0.611 1.925 2.971 Vibration 11 0.615 1.912 2.790 Vibration 12 0.619 1.900 2.647 Vibration 13 0.624 1.882 2.463 Vibration 14 0.634 1.853 2.222 Vibration 15 0.644 1.821 2.019 Vibration 16 0.647 1.812 1.966 Vibration 17 0.651 1.799 1.898 Vibration 18 0.667 1.750 1.678 Vibration 19 0.670 1.741 1.644 Vibration 20 0.671 1.738 1.631 Vibration 21 0.678 1.716 1.553 Vibration 22 0.686 1.691 1.471 Vibration 23 0.697 1.661 1.381 Vibration 24 0.700 1.653 1.359 Vibration 25 0.701 1.648 1.343 Vibration 26 0.712 1.619 1.268 Vibration 27 0.715 1.610 1.247 Vibration 28 0.726 1.577 1.170 Vibration 29 0.729 1.571 1.157 Vibration 30 0.741 1.536 1.084 Vibration 31 0.744 1.528 1.069 Vibration 32 0.758 1.490 0.998 Vibration 33 0.772 1.455 0.938 Vibration 34 0.783 1.425 0.889 Vibration 35 0.797 1.390 0.836 Vibration 36 0.823 1.326 0.750 Vibration 37 0.842 1.281 0.694 Vibration 38 0.850 1.262 0.672 Vibration 39 0.859 1.243 0.650 Vibration 40 0.868 1.221 0.627 Vibration 41 0.888 1.178 0.581 Vibration 42 0.890 1.173 0.577 Vibration 43 0.917 1.115 0.521 Vibration 44 0.956 1.036 0.453 Vibration 45 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.266120-128 -128.574922 -296.054698 Total V=0 0.444215D+27 26.647593 61.358350 Vib (Bot) 0.463923-144 -144.333554 -332.340291 Vib (Bot) 1 0.130132D+02 1.114384 2.565964 Vib (Bot) 2 0.113369D+02 1.054495 2.428065 Vib (Bot) 3 0.678761D+01 0.831717 1.915099 Vib (Bot) 4 0.493216D+01 0.693037 1.595776 Vib (Bot) 5 0.467493D+01 0.669776 1.542215 Vib (Bot) 6 0.363622D+01 0.560651 1.290946 Vib (Bot) 7 0.276592D+01 0.441840 1.017373 Vib (Bot) 8 0.240896D+01 0.381830 0.879197 Vib (Bot) 9 0.191198D+01 0.281484 0.648141 Vib (Bot) 10 0.158971D+01 0.201317 0.463550 Vib (Bot) 11 0.144176D+01 0.158892 0.365863 Vib (Bot) 12 0.133297D+01 0.124819 0.287407 Vib (Bot) 13 0.120390D+01 0.080591 0.185569 Vib (Bot) 14 0.104958D+01 0.021017 0.048393 Vib (Bot) 15 0.932253D+00 -0.030466 -0.070151 Vib (Bot) 16 0.903030D+00 -0.044298 -0.101999 Vib (Bot) 17 0.866466D+00 -0.062249 -0.143333 Vib (Bot) 18 0.754802D+00 -0.122167 -0.281300 Vib (Bot) 19 0.738414D+00 -0.131700 -0.303251 Vib (Bot) 20 0.732215D+00 -0.135361 -0.311681 Vib (Bot) 21 0.695361D+00 -0.157790 -0.363325 Vib (Bot) 22 0.658064D+00 -0.181732 -0.418454 Vib (Bot) 23 0.618151D+00 -0.208905 -0.481022 Vib (Bot) 24 0.608348D+00 -0.215848 -0.497009 Vib (Bot) 25 0.601737D+00 -0.220594 -0.507936 Vib (Bot) 26 0.569647D+00 -0.244394 -0.562738 Vib (Bot) 27 0.560734D+00 -0.251243 -0.578509 Vib (Bot) 28 0.528572D+00 -0.276896 -0.637576 Vib (Bot) 29 0.523536D+00 -0.281054 -0.647150 Vib (Bot) 30 0.493666D+00 -0.306567 -0.705896 Vib (Bot) 31 0.487587D+00 -0.311948 -0.718286 Vib (Bot) 32 0.459309D+00 -0.337895 -0.778031 Vib (Bot) 33 0.435772D+00 -0.360741 -0.830636 Vib (Bot) 34 0.416884D+00 -0.379985 -0.874948 Vib (Bot) 35 0.396652D+00 -0.401591 -0.924697 Vib (Bot) 36 0.363440D+00 -0.439568 -1.012142 Vib (Bot) 37 0.342217D+00 -0.465699 -1.072312 Vib (Bot) 38 0.333785D+00 -0.476533 -1.097257 Vib (Bot) 39 0.325600D+00 -0.487316 -1.122086 Vib (Bot) 40 0.316711D+00 -0.499337 -1.149767 Vib (Bot) 41 0.299561D+00 -0.523515 -1.205437 Vib (Bot) 42 0.297874D+00 -0.525968 -1.211085 Vib (Bot) 43 0.276586D+00 -0.558169 -1.285232 Vib (Bot) 44 0.250250D+00 -0.601626 -1.385295 Vib (Bot) 45 0.235529D+00 -0.627955 -1.445920 Vib (V=0) 0.774391D+11 10.888961 25.072758 Vib (V=0) 1 0.135228D+02 1.131067 2.604377 Vib (V=0) 2 0.118479D+02 1.073643 2.472155 Vib (V=0) 3 0.730600D+01 0.863680 1.988696 Vib (V=0) 4 0.545744D+01 0.736989 1.696979 Vib (V=0) 5 0.520160D+01 0.716137 1.648966 Vib (V=0) 6 0.417044D+01 0.620182 1.428022 Vib (V=0) 7 0.331075D+01 0.519926 1.197175 Vib (V=0) 8 0.296031D+01 0.471337 1.085293 Vib (V=0) 9 0.247628D+01 0.393799 0.906757 Vib (V=0) 10 0.216648D+01 0.335756 0.773106 Vib (V=0) 11 0.202600D+01 0.306639 0.706061 Vib (V=0) 12 0.192366D+01 0.284128 0.654228 Vib (V=0) 13 0.180360D+01 0.256141 0.589787 Vib (V=0) 14 0.166259D+01 0.220786 0.508379 Vib (V=0) 15 0.155787D+01 0.192532 0.443321 Vib (V=0) 16 0.153221D+01 0.185319 0.426713 Vib (V=0) 17 0.150038D+01 0.176202 0.405719 Vib (V=0) 18 0.140539D+01 0.147796 0.340313 Vib (V=0) 19 0.139177D+01 0.143568 0.330577 Vib (V=0) 20 0.138664D+01 0.141965 0.326887 Vib (V=0) 21 0.135646D+01 0.132407 0.304879 Vib (V=0) 22 0.132647D+01 0.122696 0.282519 Vib (V=0) 23 0.129505D+01 0.112288 0.258553 Vib (V=0) 24 0.128746D+01 0.109732 0.252668 Vib (V=0) 25 0.128236D+01 0.108010 0.248702 Vib (V=0) 26 0.125796D+01 0.099666 0.229489 Vib (V=0) 27 0.125128D+01 0.097355 0.224167 Vib (V=0) 28 0.122759D+01 0.089054 0.205054 Vib (V=0) 29 0.122394D+01 0.087760 0.202075 Vib (V=0) 30 0.120264D+01 0.080137 0.184521 Vib (V=0) 31 0.119838D+01 0.078596 0.180975 Vib (V=0) 32 0.117894D+01 0.071493 0.164619 Vib (V=0) 33 0.116325D+01 0.065672 0.151216 Vib (V=0) 34 0.115099D+01 0.061073 0.140625 Vib (V=0) 35 0.113823D+01 0.056229 0.129471 Vib (V=0) 36 0.111813D+01 0.048493 0.111660 Vib (V=0) 37 0.110590D+01 0.043715 0.100657 Vib (V=0) 38 0.110118D+01 0.041857 0.096379 Vib (V=0) 39 0.109667D+01 0.040076 0.092278 Vib (V=0) 40 0.109187D+01 0.038169 0.087888 Vib (V=0) 41 0.108287D+01 0.034576 0.079614 Vib (V=0) 42 0.108200D+01 0.034229 0.078815 Vib (V=0) 43 0.107140D+01 0.029952 0.068968 Vib (V=0) 44 0.105913D+01 0.024949 0.057447 Vib (V=0) 45 0.105270D+01 0.022303 0.051356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359087D+09 8.555200 19.699076 Rotational 0.159747D+08 7.203433 16.586517 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003710 -0.000003727 -0.000005322 2 6 0.000008794 0.000002547 -0.000012928 3 6 -0.000003632 -0.000008536 0.000006027 4 6 0.000008090 -0.000007917 0.000010698 5 6 -0.000000741 0.000026039 -0.000003937 6 6 -0.000005252 0.000003250 -0.000011724 7 6 -0.000001758 -0.000016581 -0.000007112 8 6 0.000001736 0.000000666 -0.000000431 9 6 -0.000010663 0.000008752 -0.000003527 10 6 0.000008935 -0.000003550 0.000002297 11 6 -0.000003539 -0.000004117 0.000001044 12 7 -0.000009066 0.000003010 -0.000006116 13 7 -0.000003127 0.000007430 -0.000000696 14 7 -0.000002050 0.000007724 0.000005480 15 8 -0.000002677 -0.000002662 0.000013877 16 8 -0.000001885 -0.000005222 0.000003512 17 8 0.000000261 -0.000000477 0.000002597 18 8 0.000014067 -0.000024019 0.000013986 19 8 0.000002449 0.000003350 0.000011371 20 8 -0.000005264 0.000004722 -0.000000973 21 8 0.000003303 -0.000000545 0.000000363 22 8 -0.000002051 0.000002867 -0.000011140 23 1 -0.000002526 0.000000203 -0.000001650 24 1 -0.000001082 0.000000063 0.000002651 25 1 -0.000001017 -0.000003408 -0.000000133 26 1 0.000006417 0.000005674 -0.000005215 27 1 -0.000002409 -0.000000286 -0.000000056 28 1 -0.000000243 0.000000007 0.000001067 29 1 -0.000003254 0.000000406 -0.000000632 30 1 0.000001024 0.000001190 -0.000000577 31 1 -0.000001068 0.000001017 0.000001667 32 1 0.000000034 0.000001500 -0.000003615 33 1 0.000000086 0.000002172 -0.000003586 34 1 0.000000731 0.000003253 -0.000010970 35 1 0.000001924 0.000000701 -0.000003722 36 1 -0.000001343 0.000000007 -0.000002777 37 1 -0.000000771 0.000000479 0.000000324 38 1 0.000003196 -0.000005868 0.000006227 39 1 0.000000343 -0.000002174 0.000000393 40 1 0.000004876 -0.000014929 -0.000002698 41 6 -0.000018026 0.000013925 0.000003763 42 17 -0.000003868 0.000005523 0.000006379 43 17 0.000006499 -0.000000276 -0.000002147 44 17 0.000010836 -0.000002182 0.000007960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026039 RMS 0.000006519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023529 RMS 0.000003432 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 --- 0.00147 0.00153 0.00205 0.00240 0.00282 Eigenvalues --- 0.00287 0.00311 0.00329 0.00379 0.00543 Eigenvalues --- 0.00652 0.00805 0.00904 0.00989 0.01097 Eigenvalues --- 0.01408 0.01627 0.01699 0.01764 0.02002 Eigenvalues --- 0.02091 0.02417 0.02754 0.02938 0.03396 Eigenvalues --- 0.03677 0.04139 0.04219 0.04366 0.04484 Eigenvalues --- 0.04787 0.04810 0.04912 0.05147 0.05413 Eigenvalues --- 0.05545 0.05628 0.05763 0.05832 0.06137 Eigenvalues --- 0.06295 0.06411 0.06502 0.06619 0.06714 Eigenvalues --- 0.07132 0.07595 0.07634 0.07973 0.08127 Eigenvalues --- 0.08576 0.09136 0.09722 0.09901 0.10207 Eigenvalues --- 0.10521 0.10784 0.11298 0.12146 0.12322 Eigenvalues --- 0.12714 0.13099 0.13742 0.14044 0.14068 Eigenvalues --- 0.15135 0.15483 0.16407 0.16696 0.16884 Eigenvalues --- 0.16934 0.17450 0.17659 0.18846 0.19162 Eigenvalues --- 0.19946 0.20292 0.20619 0.21557 0.21761 Eigenvalues --- 0.21832 0.22592 0.22846 0.23928 0.24142 Eigenvalues --- 0.24424 0.25142 0.25668 0.25989 0.26783 Eigenvalues --- 0.27346 0.27637 0.28237 0.29144 0.30214 Eigenvalues --- 0.31006 0.31347 0.32639 0.33255 0.33339 Eigenvalues --- 0.33817 0.34018 0.34058 0.34482 0.34675 Eigenvalues --- 0.34761 0.35653 0.35706 0.38234 0.39238 Eigenvalues --- 0.39417 0.39741 0.39908 0.41346 0.45069 Eigenvalues --- 0.46463 0.47695 0.47807 0.48432 0.52251 Eigenvalues --- 0.52801 0.54022 0.54604 0.54962 0.55378 Eigenvalues --- 0.64579 Angle between quadratic step and forces= 69.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046499 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58725 0.00000 0.00000 -0.00000 -0.00000 2.58725 R2 2.42619 -0.00000 0.00000 0.00000 0.00000 2.42619 R3 2.60236 -0.00000 0.00000 -0.00003 -0.00003 2.60234 R4 2.89099 -0.00000 0.00000 -0.00001 -0.00001 2.89098 R5 2.65759 0.00001 0.00000 0.00005 0.00005 2.65763 R6 2.65752 -0.00000 0.00000 -0.00003 -0.00003 2.65749 R7 2.58135 -0.00000 0.00000 -0.00001 -0.00001 2.58134 R8 2.89223 0.00000 0.00000 0.00000 0.00000 2.89223 R9 2.68011 -0.00001 0.00000 -0.00003 -0.00003 2.68008 R10 2.05662 -0.00000 0.00000 0.00001 0.00001 2.05662 R11 2.06047 0.00000 0.00000 -0.00000 -0.00000 2.06047 R12 2.91121 -0.00000 0.00000 -0.00001 -0.00001 2.91120 R13 2.90199 0.00001 0.00000 0.00004 0.00004 2.90203 R14 2.90841 0.00000 0.00000 0.00003 0.00003 2.90844 R15 2.72219 -0.00001 0.00000 -0.00003 -0.00003 2.72217 R16 2.88074 0.00000 0.00000 0.00002 0.00002 2.88077 R17 2.66721 0.00002 0.00000 0.00008 0.00008 2.66729 R18 2.06401 -0.00000 0.00000 -0.00001 -0.00001 2.06400 R19 2.91837 -0.00001 0.00000 -0.00004 -0.00004 2.91833 R20 2.69443 -0.00000 0.00000 -0.00003 -0.00003 2.69439 R21 2.05898 -0.00001 0.00000 -0.00002 -0.00002 2.05896 R22 2.90315 -0.00000 0.00000 -0.00001 -0.00001 2.90314 R23 2.66140 0.00001 0.00000 0.00004 0.00004 2.66144 R24 2.88302 -0.00000 0.00000 -0.00002 -0.00002 2.88301 R25 2.69987 0.00000 0.00000 0.00000 0.00000 2.69987 R26 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R27 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86563 R28 2.06250 0.00000 0.00000 -0.00000 -0.00000 2.06250 R29 2.73617 -0.00001 0.00000 -0.00003 -0.00003 2.73614 R30 2.66382 0.00000 0.00000 0.00002 0.00002 2.66384 R31 2.06035 -0.00000 0.00000 0.00000 0.00000 2.06035 R32 2.65459 0.00000 0.00000 0.00001 0.00001 2.65460 R33 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 R34 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89948 R35 1.90092 -0.00000 0.00000 -0.00001 -0.00001 1.90091 R36 1.90193 -0.00000 0.00000 -0.00001 -0.00001 1.90192 R37 1.81575 0.00000 0.00000 0.00000 0.00000 1.81575 R38 1.82131 -0.00000 0.00000 0.00000 0.00000 1.82131 R39 3.96872 0.00001 0.00000 0.00126 0.00126 3.96999 R40 1.81942 -0.00000 0.00000 -0.00001 -0.00001 1.81941 R41 1.80734 0.00000 0.00000 0.00000 0.00000 1.80735 R42 1.81128 -0.00000 0.00000 0.00000 0.00000 1.81128 R43 1.80890 0.00000 0.00000 0.00002 0.00002 1.80892 R44 2.05250 0.00002 0.00000 0.00002 0.00002 2.05253 R45 3.34600 0.00001 0.00000 -0.00003 -0.00003 3.34597 R46 3.34606 -0.00000 0.00000 -0.00002 -0.00002 3.34604 R47 3.33604 0.00001 0.00000 0.00006 0.00006 3.33610 A1 2.20359 0.00000 0.00000 -0.00001 -0.00001 2.20358 A2 1.98985 0.00000 0.00000 0.00001 0.00001 1.98987 A3 2.08964 -0.00000 0.00000 -0.00000 -0.00000 2.08964 A4 1.90315 -0.00000 0.00000 -0.00004 -0.00004 1.90311 A5 1.94592 0.00000 0.00000 0.00003 0.00003 1.94594 A6 1.90537 -0.00000 0.00000 0.00001 0.00001 1.90538 A7 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A8 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89711 A9 1.88291 0.00000 0.00000 0.00001 0.00001 1.88292 A10 1.92268 0.00000 0.00000 0.00008 0.00008 1.92276 A11 1.94199 0.00000 0.00000 0.00003 0.00003 1.94202 A12 1.89157 -0.00000 0.00000 -0.00004 -0.00004 1.89153 A13 1.94726 -0.00000 0.00000 0.00002 0.00002 1.94728 A14 1.85850 -0.00000 0.00000 -0.00008 -0.00008 1.85842 A15 1.89895 0.00000 0.00000 -0.00001 -0.00001 1.89895 A16 1.85179 -0.00000 0.00000 -0.00000 -0.00000 1.85178 A17 1.86432 0.00000 0.00000 -0.00000 -0.00000 1.86432 A18 1.89163 0.00000 0.00000 0.00002 0.00002 1.89164 A19 1.93788 -0.00000 0.00000 -0.00001 -0.00001 1.93787 A20 1.97959 0.00000 0.00000 -0.00000 -0.00000 1.97959 A21 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 A22 1.90722 -0.00000 0.00000 -0.00002 -0.00002 1.90720 A23 1.94659 -0.00000 0.00000 -0.00004 -0.00004 1.94656 A24 1.88394 0.00000 0.00000 0.00004 0.00004 1.88399 A25 1.91888 0.00000 0.00000 0.00004 0.00004 1.91891 A26 1.88905 0.00000 0.00000 0.00001 0.00001 1.88906 A27 1.91695 -0.00000 0.00000 -0.00003 -0.00003 1.91692 A28 1.92291 0.00000 0.00000 -0.00000 -0.00000 1.92291 A29 1.94159 -0.00000 0.00000 0.00001 0.00001 1.94160 A30 1.92219 -0.00000 0.00000 -0.00003 -0.00003 1.92216 A31 1.88536 0.00000 0.00000 0.00004 0.00004 1.88539 A32 1.93955 -0.00000 0.00000 -0.00002 -0.00002 1.93953 A33 1.85100 -0.00000 0.00000 0.00001 0.00001 1.85101 A34 1.94833 -0.00000 0.00000 0.00005 0.00005 1.94838 A35 1.94781 -0.00000 0.00000 -0.00000 -0.00000 1.94781 A36 1.89280 0.00000 0.00000 0.00000 0.00000 1.89281 A37 1.83613 0.00000 0.00000 0.00000 0.00000 1.83613 A38 1.94344 -0.00000 0.00000 -0.00003 -0.00003 1.94340 A39 1.89490 -0.00000 0.00000 -0.00002 -0.00002 1.89487 A40 1.91591 -0.00000 0.00000 -0.00002 -0.00002 1.91589 A41 1.88516 -0.00000 0.00000 0.00000 0.00000 1.88516 A42 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A43 1.93894 0.00000 0.00000 0.00001 0.00001 1.93894 A44 1.93603 -0.00000 0.00000 0.00001 0.00001 1.93604 A45 1.85489 0.00000 0.00000 0.00001 0.00001 1.85489 A46 1.90817 0.00000 0.00000 0.00001 0.00001 1.90818 A47 1.95533 -0.00000 0.00000 -0.00001 -0.00001 1.95533 A48 1.87996 -0.00000 0.00000 -0.00002 -0.00002 1.87994 A49 1.99334 -0.00000 0.00000 -0.00001 -0.00001 1.99333 A50 1.87554 0.00000 0.00000 0.00002 0.00002 1.87557 A51 1.84548 0.00000 0.00000 0.00001 0.00001 1.84549 A52 1.88096 -0.00000 0.00000 0.00002 0.00002 1.88098 A53 1.88498 -0.00000 0.00000 -0.00002 -0.00002 1.88496 A54 1.93785 -0.00000 0.00000 -0.00001 -0.00001 1.93784 A55 1.92265 0.00000 0.00000 0.00002 0.00002 1.92267 A56 1.92329 0.00000 0.00000 0.00002 0.00002 1.92331 A57 1.91356 -0.00000 0.00000 -0.00002 -0.00002 1.91354 A58 1.87444 -0.00000 0.00000 0.00001 0.00001 1.87445 A59 1.95176 -0.00000 0.00000 0.00000 0.00000 1.95176 A60 1.87487 0.00000 0.00000 -0.00001 -0.00001 1.87486 A61 1.92991 0.00000 0.00000 -0.00000 -0.00000 1.92991 A62 1.89746 0.00000 0.00000 0.00002 0.00002 1.89747 A63 1.93310 -0.00000 0.00000 -0.00001 -0.00001 1.93309 A64 2.15036 0.00000 0.00000 0.00002 0.00002 2.15038 A65 2.02824 -0.00000 0.00000 -0.00001 -0.00001 2.02823 A66 2.02581 0.00000 0.00000 0.00003 0.00003 2.02584 A67 2.03812 -0.00000 0.00000 0.00000 0.00000 2.03812 A68 1.97287 -0.00000 0.00000 0.00004 0.00004 1.97291 A69 2.02713 0.00000 0.00000 0.00007 0.00007 2.02720 A70 1.97897 0.00000 0.00000 0.00008 0.00008 1.97905 A71 1.96169 -0.00000 0.00000 -0.00001 -0.00001 1.96168 A72 1.97278 0.00000 0.00000 0.00001 0.00001 1.97279 A73 1.89512 0.00000 0.00000 0.00001 0.00001 1.89513 A74 1.84250 -0.00001 0.00000 -0.00009 -0.00009 1.84241 A75 1.89344 0.00000 0.00000 -0.00080 -0.00080 1.89265 A76 2.08862 0.00000 0.00000 0.00045 0.00045 2.08906 A77 1.85492 -0.00000 0.00000 0.00001 0.00001 1.85493 A78 1.90608 -0.00000 0.00000 -0.00001 -0.00001 1.90606 A79 1.88116 -0.00000 0.00000 -0.00001 -0.00001 1.88115 A80 1.91076 0.00000 0.00000 0.00001 0.00001 1.91076 A81 1.87819 0.00002 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0.00000 -0.00060 -0.00060 0.94123 D86 -3.08767 0.00000 0.00000 0.00007 0.00007 -3.08759 D87 1.08003 0.00000 0.00000 0.00004 0.00004 1.08007 D88 -0.96938 0.00000 0.00000 0.00009 0.00009 -0.96929 D89 1.07140 -0.00000 0.00000 0.00004 0.00004 1.07144 D90 -1.04409 -0.00000 0.00000 0.00001 0.00001 -1.04408 D91 -3.09349 0.00000 0.00000 0.00005 0.00005 -3.09344 D92 -0.95222 -0.00000 0.00000 0.00002 0.00002 -0.95220 D93 -3.06772 -0.00000 0.00000 -0.00001 -0.00001 -3.06772 D94 1.16606 0.00000 0.00000 0.00004 0.00004 1.16610 D95 -1.04161 -0.00000 0.00000 -0.00005 -0.00005 -1.04166 D96 1.07092 0.00000 0.00000 -0.00002 -0.00002 1.07090 D97 -3.13159 -0.00000 0.00000 -0.00002 -0.00002 -3.13162 D98 3.08230 -0.00000 0.00000 -0.00008 -0.00008 3.08222 D99 -1.08437 -0.00000 0.00000 -0.00009 -0.00009 -1.08446 D100 0.93948 -0.00000 0.00000 -0.00008 -0.00008 0.93940 D101 -1.08505 -0.00000 0.00000 -0.00002 -0.00002 -1.08508 D102 1.03146 -0.00000 0.00000 -0.00003 -0.00003 1.03143 D103 3.05531 0.00000 0.00000 -0.00002 -0.00002 3.05529 D104 0.99702 -0.00000 0.00000 -0.00007 -0.00007 0.99694 D105 3.11353 -0.00000 0.00000 -0.00008 -0.00008 3.11345 D106 -1.14581 -0.00000 0.00000 -0.00007 -0.00007 -1.14588 D107 0.66809 -0.00000 0.00000 -0.00039 -0.00039 0.66770 D108 -1.48226 -0.00000 0.00000 -0.00043 -0.00043 -1.48269 D109 2.78748 -0.00000 0.00000 -0.00040 -0.00040 2.78708 D110 1.13468 -0.00000 0.00000 -0.00000 -0.00000 1.13467 D111 -2.94219 -0.00000 0.00000 -0.00001 -0.00001 -2.94220 D112 -0.90104 0.00000 0.00000 0.00001 0.00001 -0.90104 D113 -0.94919 0.00000 0.00000 0.00000 0.00000 -0.94919 D114 1.25713 -0.00000 0.00000 -0.00001 -0.00001 1.25712 D115 -2.98491 0.00000 0.00000 0.00001 0.00001 -2.98490 D116 -3.00828 -0.00000 0.00000 -0.00001 -0.00001 -3.00830 D117 -0.80196 -0.00000 0.00000 -0.00002 -0.00002 -0.80199 D118 1.23918 -0.00000 0.00000 -0.00000 -0.00000 1.23918 D119 -1.05553 0.00000 0.00000 0.00000 0.00000 -1.05553 D120 1.04662 -0.00000 0.00000 -0.00002 -0.00002 1.04660 D121 -3.12892 -0.00000 0.00000 0.00000 0.00000 -3.12892 D122 -0.78547 0.00000 0.00000 0.00006 0.00006 -0.78541 D123 -2.86228 -0.00000 0.00000 0.00004 0.00004 -2.86223 D124 1.32242 0.00000 0.00000 0.00009 0.00009 1.32251 D125 -2.96702 0.00000 0.00000 0.00007 0.00007 -2.96695 D126 1.23936 -0.00000 0.00000 0.00005 0.00005 1.23942 D127 -0.85913 0.00000 0.00000 0.00009 0.00009 -0.85903 D128 1.25777 0.00000 0.00000 0.00004 0.00004 1.25781 D129 -0.81904 -0.00000 0.00000 0.00002 0.00002 -0.81901 D130 -2.91753 -0.00000 0.00000 0.00006 0.00006 -2.91746 D131 0.40672 -0.00000 0.00000 -0.00006 -0.00006 0.40665 D132 3.11572 -0.00000 0.00000 0.00006 0.00006 3.11578 D133 2.45931 -0.00000 0.00000 -0.00006 -0.00006 2.45925 D134 -1.11487 -0.00000 0.00000 0.00006 0.00006 -1.11482 D135 -1.71028 0.00000 0.00000 -0.00006 -0.00006 -1.71034 D136 0.99872 0.00000 0.00000 0.00006 0.00006 0.99878 D137 -2.62093 0.00000 0.00000 -0.00010 -0.00010 -2.62104 D138 1.61214 0.00000 0.00000 -0.00012 -0.00012 1.61202 D139 -0.50726 -0.00000 0.00000 -0.00014 -0.00014 -0.50741 D140 -0.93288 0.00000 0.00000 0.00022 0.00022 -0.93266 D141 -3.02081 0.00000 0.00000 0.00021 0.00021 -3.02060 D142 1.15775 0.00000 0.00000 0.00021 0.00021 1.15796 D143 -0.46605 -0.00000 0.00000 0.00038 0.00038 -0.46567 D144 1.52893 0.00000 0.00000 0.00054 0.00054 1.52947 D145 -2.56237 -0.00000 0.00000 0.00019 0.00019 -2.56218 D146 1.60565 -0.00000 0.00000 -0.00002 -0.00002 1.60563 D147 -2.68256 0.00000 0.00000 0.00014 0.00014 -2.68242 D148 -0.49067 -0.00000 0.00000 -0.00021 -0.00021 -0.49088 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002716 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-3.364305D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3691 -DE/DX = 0.0 ! ! R2 R(1,13) 1.2839 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3771 -DE/DX = 0.0 ! ! R4 R(2,11) 1.5298 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4064 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4063 -DE/DX = 0.0 ! ! R7 R(2,17) 1.366 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,22) 1.4182 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0883 -DE/DX = 0.0 ! ! R11 R(3,24) 1.0904 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5405 -DE/DX = 0.0 ! ! R13 R(4,9) 1.5357 -DE/DX = 0.0 ! ! R14 R(4,11) 1.5391 -DE/DX = 0.0 ! ! R15 R(4,13) 1.4405 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5244 -DE/DX = 0.0 ! ! R17 R(5,18) 1.4115 -DE/DX = 0.0 ! ! R18 R(5,25) 1.0922 -DE/DX = 0.0 ! ! R19 R(6,7) 1.5443 -DE/DX = 0.0 ! ! R20 R(6,15) 1.4258 -DE/DX = 0.0 ! ! R21 R(6,26) 1.0896 -DE/DX = 0.0 ! ! R22 R(7,8) 1.5363 -DE/DX = 0.0 ! ! R23 R(7,19) 1.4084 -DE/DX = 0.0 ! ! R24 R(8,9) 1.5256 -DE/DX = 0.0 ! ! R25 R(8,16) 1.4287 -DE/DX = 0.0 ! ! R26 R(8,27) 1.0886 -DE/DX = 0.0 ! ! R27 R(9,10) 1.5164 -DE/DX = 0.0 ! ! R28 R(9,28) 1.0914 -DE/DX = 0.0 ! ! R29 R(10,12) 1.4479 -DE/DX = 0.0 ! ! R30 R(10,20) 1.4096 -DE/DX = 0.0 ! ! R31 R(10,29) 1.0903 -DE/DX = 0.0 ! ! R32 R(11,21) 1.4048 -DE/DX = 0.0 ! ! R33 R(11,30) 1.0921 -DE/DX = 0.0 ! ! R34 R(12,31) 1.0052 -DE/DX = 0.0 ! ! R35 R(14,32) 1.0059 -DE/DX = 0.0 ! ! R36 R(14,33) 1.0065 -DE/DX = 0.0 ! ! R37 R(17,39) 0.9609 -DE/DX = 0.0 ! ! R38 R(18,34) 0.9638 -DE/DX = 0.0 ! ! R39 R(18,40) 2.1008 -DE/DX = 0.0 ! ! R40 R(19,35) 0.9628 -DE/DX = 0.0 ! ! R41 R(20,36) 0.9564 -DE/DX = 0.0 ! ! R42 R(21,37) 0.9585 -DE/DX = 0.0 ! ! R43 R(22,38) 0.9572 -DE/DX = 0.0 ! ! R44 R(40,41) 1.0861 -DE/DX = 0.0 ! ! R45 R(41,42) 1.7706 -DE/DX = 0.0 ! ! R46 R(41,43) 1.7706 -DE/DX = 0.0 ! ! R47 R(41,44) 1.7654 -DE/DX = 0.0 ! ! A1 A(12,1,13) 126.2558 -DE/DX = 0.0 ! ! A2 A(12,1,14) 114.011 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.7278 -DE/DX = 0.0 ! ! A4 A(11,2,15) 109.0401 -DE/DX = 0.0 ! ! A5 A(11,2,16) 111.4942 -DE/DX = 0.0 ! ! A6 A(11,2,17) 109.1703 -DE/DX = 0.0 ! ! A7 A(15,2,16) 110.5005 -DE/DX = 0.0 ! ! A8 A(15,2,17) 108.6967 -DE/DX = 0.0 ! ! A9 A(16,2,17) 107.8833 -DE/DX = 0.0 ! ! A10 A(7,3,22) 110.166 -DE/DX = 0.0 ! ! A11 A(7,3,23) 111.2697 -DE/DX = 0.0 ! ! A12 A(7,3,24) 108.3765 -DE/DX = 0.0 ! ! A13 A(22,3,23) 111.5707 -DE/DX = 0.0 ! ! A14 A(22,3,24) 106.4793 -DE/DX = 0.0 ! ! A15 A(23,3,24) 108.8016 -DE/DX = 0.0 ! ! A16 A(5,4,9) 106.0994 -DE/DX = 0.0 ! ! A17 A(5,4,11) 106.8174 -DE/DX = 0.0 ! ! A18 A(5,4,13) 108.3832 -DE/DX = 0.0 ! ! A19 A(9,4,11) 111.0319 -DE/DX = 0.0 ! ! A20 A(9,4,13) 113.4224 -DE/DX = 0.0 ! ! A21 A(11,4,13) 110.7286 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.2744 -DE/DX = 0.0 ! ! A23 A(4,5,18) 111.5296 -DE/DX = 0.0 ! ! A24 A(4,5,25) 107.9446 -DE/DX = 0.0 ! ! A25 A(6,5,18) 109.9456 -DE/DX = 0.0 ! ! A26 A(6,5,25) 108.2351 -DE/DX = 0.0 ! ! A27 A(18,5,25) 109.8313 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.1746 -DE/DX = 0.0 ! ! A29 A(5,6,15) 111.2458 -DE/DX = 0.0 ! ! A30 A(5,6,26) 110.1316 -DE/DX = 0.0 ! ! A31 A(7,6,15) 108.0251 -DE/DX = 0.0 ! ! A32 A(7,6,26) 111.1269 -DE/DX = 0.0 ! ! A33 A(15,6,26) 106.055 -DE/DX = 0.0 ! ! A34 A(3,7,6) 111.6338 -DE/DX = 0.0 ! ! A35 A(3,7,8) 111.6014 -DE/DX = 0.0 ! ! A36 A(3,7,19) 108.4498 -DE/DX = 0.0 ! ! A37 A(6,7,8) 105.2024 -DE/DX = 0.0 ! ! A38 A(6,7,19) 111.3489 -DE/DX = 0.0 ! ! A39 A(8,7,19) 108.5682 -DE/DX = 0.0 ! ! A40 A(7,8,9) 109.7724 -DE/DX = 0.0 ! ! A41 A(7,8,16) 108.012 -DE/DX = 0.0 ! ! A42 A(7,8,27) 110.6748 -DE/DX = 0.0 ! ! A43 A(9,8,16) 111.0932 -DE/DX = 0.0 ! ! A44 A(9,8,27) 110.9269 -DE/DX = 0.0 ! ! A45 A(16,8,27) 106.2775 -DE/DX = 0.0 ! ! A46 A(4,9,8) 109.3305 -DE/DX = 0.0 ! ! A47 A(4,9,10) 112.0321 -DE/DX = 0.0 ! ! A48 A(4,9,28) 107.7128 -DE/DX = 0.0 ! ! A49 A(8,9,10) 114.2094 -DE/DX = 0.0 ! ! A50 A(8,9,28) 107.462 -DE/DX = 0.0 ! ! A51 A(10,9,28) 105.7389 -DE/DX = 0.0 ! ! A52 A(9,10,12) 107.7721 -DE/DX = 0.0 ! ! A53 A(9,10,20) 108.0001 -DE/DX = 0.0 ! ! A54 A(9,10,29) 111.0299 -DE/DX = 0.0 ! ! A55 A(12,10,20) 110.161 -DE/DX = 0.0 ! ! A56 A(12,10,29) 110.1975 -DE/DX = 0.0 ! ! A57 A(20,10,29) 109.6379 -DE/DX = 0.0 ! ! A58 A(2,11,4) 107.3979 -DE/DX = 0.0 ! ! A59 A(2,11,21) 111.8275 -DE/DX = 0.0 ! ! A60 A(2,11,30) 107.4217 -DE/DX = 0.0 ! ! A61 A(4,11,21) 110.5755 -DE/DX = 0.0 ! ! A62 A(4,11,30) 108.7171 -DE/DX = 0.0 ! ! A63 A(21,11,30) 110.758 -DE/DX = 0.0 ! ! A64 A(1,12,10) 123.2079 -DE/DX = 0.0 ! ! A65 A(1,12,31) 116.2091 -DE/DX = 0.0 ! ! A66 A(10,12,31) 116.0722 -DE/DX = 0.0 ! ! A67 A(1,13,4) 116.776 -DE/DX = 0.0 ! ! A68 A(1,14,32) 113.0396 -DE/DX = 0.0 ! ! A69 A(1,14,33) 116.1499 -DE/DX = 0.0 ! ! A70 A(32,14,33) 113.3912 -DE/DX = 0.0 ! ! A71 A(2,15,6) 112.3958 -DE/DX = 0.0 ! ! A72 A(2,16,8) 113.0325 -DE/DX = 0.0 ! ! A73 A(2,17,39) 108.583 -DE/DX = 0.0 ! ! A74 A(5,18,34) 105.5623 -DE/DX = 0.0 ! ! A75 A(5,18,40) 108.4407 -DE/DX = 0.0 ! ! A76 A(34,18,40) 119.6945 -DE/DX = 0.0 ! ! A77 A(7,19,35) 106.2795 -DE/DX = 0.0 ! ! A78 A(10,20,36) 109.2093 -DE/DX = 0.0 ! ! A79 A(11,21,37) 107.7817 -DE/DX = 0.0 ! ! A80 A(3,22,38) 109.4787 -DE/DX = 0.0 ! ! A81 A(40,41,42) 107.6224 -DE/DX = 0.0 ! ! A82 A(40,41,43) 107.9853 -DE/DX = 0.0 ! ! A83 A(40,41,44) 108.6825 -DE/DX = 0.0 ! ! A84 A(42,41,43) 110.5773 -DE/DX = 0.0 ! ! A85 A(42,41,44) 110.9334 -DE/DX = 0.0 ! ! A86 A(43,41,44) 110.9154 -DE/DX = 0.0 ! ! A87 L(18,40,41,3,-1) 163.4473 -DE/DX = 0.0 ! ! A88 L(18,40,41,3,-2) 185.3659 -DE/DX = 0.0 ! ! D1 D(13,1,12,10) -3.4652 -DE/DX = 0.0 ! ! D2 D(13,1,12,31) -158.6554 -DE/DX = 0.0 ! ! D3 D(14,1,12,10) 175.6775 -DE/DX = 0.0 ! ! D4 D(14,1,12,31) 20.4873 -DE/DX = 0.0 ! ! D5 D(12,1,13,4) 6.92 -DE/DX = 0.0 ! ! D6 D(14,1,13,4) -172.1782 -DE/DX = 0.0 ! ! D7 D(12,1,14,32) 169.7231 -DE/DX = 0.0 ! ! D8 D(12,1,14,33) 36.1389 -DE/DX = 0.0 ! ! D9 D(13,1,14,32) -11.0729 -DE/DX = 0.0 ! ! D10 D(13,1,14,33) -144.6572 -DE/DX = 0.0 ! ! D11 D(15,2,11,4) -64.0876 -DE/DX = 0.0 ! ! D12 D(15,2,11,21) 174.4301 -DE/DX = 0.0 ! ! D13 D(15,2,11,30) 52.7057 -DE/DX = 0.0 ! ! D14 D(16,2,11,4) 58.1938 -DE/DX = 0.0 ! ! D15 D(16,2,11,21) -63.2885 -DE/DX = 0.0 ! ! D16 D(16,2,11,30) 174.9871 -DE/DX = 0.0 ! ! D17 D(17,2,11,4) 177.2923 -DE/DX = 0.0 ! ! D18 D(17,2,11,21) 55.81 -DE/DX = 0.0 ! ! D19 D(17,2,11,30) -65.9143 -DE/DX = 0.0 ! ! D20 D(11,2,15,6) 63.5361 -DE/DX = 0.0 ! ! D21 D(16,2,15,6) -59.3422 -DE/DX = 0.0 ! ! D22 D(17,2,15,6) -177.548 -DE/DX = 0.0 ! ! D23 D(11,2,16,8) -62.4588 -DE/DX = 0.0 ! ! D24 D(15,2,16,8) 58.9779 -DE/DX = 0.0 ! ! D25 D(17,2,16,8) 177.6798 -DE/DX = 0.0 ! ! D26 D(11,2,17,39) -170.6297 -DE/DX = 0.0 ! ! D27 D(15,2,17,39) 70.5361 -DE/DX = 0.0 ! ! D28 D(16,2,17,39) -49.3114 -DE/DX = 0.0 ! ! D29 D(22,3,7,6) 74.1681 -DE/DX = 0.0 ! ! D30 D(22,3,7,8) -168.4156 -DE/DX = 0.0 ! ! D31 D(22,3,7,19) -48.8682 -DE/DX = 0.0 ! ! D32 D(23,3,7,6) -50.1127 -DE/DX = 0.0 ! ! D33 D(23,3,7,8) 67.3035 -DE/DX = 0.0 ! ! D34 D(23,3,7,19) -173.1491 -DE/DX = 0.0 ! ! D35 D(24,3,7,6) -169.7002 -DE/DX = 0.0 ! ! D36 D(24,3,7,8) -52.284 -DE/DX = 0.0 ! ! D37 D(24,3,7,19) 67.2635 -DE/DX = 0.0 ! ! D38 D(7,3,22,38) -86.2426 -DE/DX = 0.0 ! ! D39 D(23,3,22,38) 37.8644 -DE/DX = 0.0 ! ! D40 D(24,3,22,38) 156.4427 -DE/DX = 0.0 ! ! D41 D(9,4,5,6) 61.5384 -DE/DX = 0.0 ! ! D42 D(9,4,5,18) -176.6959 -DE/DX = 0.0 ! ! D43 D(9,4,5,25) -55.9583 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -56.9815 -DE/DX = 0.0 ! ! D45 D(11,4,5,18) 64.7842 -DE/DX = 0.0 ! ! D46 D(11,4,5,25) -174.4782 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) -176.3278 -DE/DX = 0.0 ! ! D48 D(13,4,5,18) -54.562 -DE/DX = 0.0 ! ! D49 D(13,4,5,25) 66.1756 -DE/DX = 0.0 ! ! D50 D(5,4,9,8) -62.1254 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 170.2298 -DE/DX = 0.0 ! ! D52 D(5,4,9,28) 54.3532 -DE/DX = 0.0 ! ! D53 D(11,4,9,8) 53.571 -DE/DX = 0.0 ! ! D54 D(11,4,9,10) -74.0737 -DE/DX = 0.0 ! ! D55 D(11,4,9,28) 170.0497 -DE/DX = 0.0 ! ! D56 D(13,4,9,8) 179.0092 -DE/DX = 0.0 ! ! D57 D(13,4,9,10) 51.3644 -DE/DX = 0.0 ! ! D58 D(13,4,9,28) -64.5122 -DE/DX = 0.0 ! ! D59 D(5,4,11,2) 60.7243 -DE/DX = 0.0 ! ! D60 D(5,4,11,21) -177.0123 -DE/DX = 0.0 ! ! D61 D(5,4,11,30) -55.2164 -DE/DX = 0.0 ! ! D62 D(9,4,11,2) -54.5269 -DE/DX = 0.0 ! ! D63 D(9,4,11,21) 67.7365 -DE/DX = 0.0 ! ! D64 D(9,4,11,30) -170.4676 -DE/DX = 0.0 ! ! D65 D(13,4,11,2) 178.5413 -DE/DX = 0.0 ! ! D66 D(13,4,11,21) -59.1954 -DE/DX = 0.0 ! ! D67 D(13,4,11,30) 62.6006 -DE/DX = 0.0 ! ! D68 D(5,4,13,1) -148.3264 -DE/DX = 0.0 ! ! D69 D(9,4,13,1) -30.7827 -DE/DX = 0.0 ! ! D70 D(11,4,13,1) 94.8176 -DE/DX = 0.0 ! ! D71 D(4,5,6,7) -63.868 -DE/DX = 0.0 ! ! D72 D(4,5,6,15) 55.9042 -DE/DX = 0.0 ! ! D73 D(4,5,6,26) 173.1982 -DE/DX = 0.0 ! ! D74 D(18,5,6,7) 173.4154 -DE/DX = 0.0 ! ! D75 D(18,5,6,15) -66.8124 -DE/DX = 0.0 ! ! D76 D(18,5,6,26) 50.4816 -DE/DX = 0.0 ! ! D77 D(25,5,6,7) 53.4456 -DE/DX = 0.0 ! ! D78 D(25,5,6,15) 173.2178 -DE/DX = 0.0 ! ! D79 D(25,5,6,26) -69.4882 -DE/DX = 0.0 ! ! D80 D(4,5,18,34) 44.1416 -DE/DX = 0.0 ! ! D81 D(4,5,18,40) 173.5559 -DE/DX = 0.0 ! ! D82 D(6,5,18,34) 165.5181 -DE/DX = 0.0 ! ! D83 D(6,5,18,40) -65.0676 -DE/DX = 0.0 ! ! D84 D(25,5,18,34) -75.486 -DE/DX = 0.0 ! ! D85 D(25,5,18,40) 53.9283 -DE/DX = 0.0 ! ! D86 D(5,6,7,3) -176.9061 -DE/DX = 0.0 ! ! D87 D(5,6,7,8) 61.8835 -DE/DX = 0.0 ! ! D88 D(5,6,7,19) -55.5362 -DE/DX = 0.0 ! ! D89 D(15,6,7,3) 61.3891 -DE/DX = 0.0 ! ! D90 D(15,6,7,8) -59.8213 -DE/DX = 0.0 ! ! D91 D(15,6,7,19) -177.241 -DE/DX = 0.0 ! ! D92 D(26,6,7,3) -54.5573 -DE/DX = 0.0 ! ! D93 D(26,6,7,8) -175.7677 -DE/DX = 0.0 ! ! D94 D(26,6,7,19) 66.8126 -DE/DX = 0.0 ! ! D95 D(5,6,15,2) -59.6827 -DE/DX = 0.0 ! ! D96 D(7,6,15,2) 61.358 -DE/DX = 0.0 ! ! D97 D(26,6,15,2) -179.4283 -DE/DX = 0.0 ! ! D98 D(3,7,8,9) 176.5981 -DE/DX = 0.0 ! ! D99 D(3,7,8,16) -62.135 -DE/DX = 0.0 ! ! D100 D(3,7,8,27) 53.8236 -DE/DX = 0.0 ! ! D101 D(6,7,8,9) -62.1703 -DE/DX = 0.0 ! ! D102 D(6,7,8,16) 59.0966 -DE/DX = 0.0 ! ! D103 D(6,7,8,27) 175.0552 -DE/DX = 0.0 ! ! D104 D(19,7,8,9) 57.1207 -DE/DX = 0.0 ! ! D105 D(19,7,8,16) 178.3876 -DE/DX = 0.0 ! ! D106 D(19,7,8,27) -65.6538 -DE/DX = 0.0 ! ! D107 D(3,7,19,35) 38.2565 -DE/DX = 0.0 ! ! D108 D(6,7,19,35) -84.9518 -DE/DX = 0.0 ! ! D109 D(8,7,19,35) 159.6878 -DE/DX = 0.0 ! ! D110 D(7,8,9,4) 65.012 -DE/DX = 0.0 ! ! D111 D(7,8,9,10) -168.5757 -DE/DX = 0.0 ! ! D112 D(7,8,9,28) -51.6257 -DE/DX = 0.0 ! ! D113 D(16,8,9,4) -54.3843 -DE/DX = 0.0 ! ! D114 D(16,8,9,10) 72.0279 -DE/DX = 0.0 ! ! D115 D(16,8,9,28) -171.022 -DE/DX = 0.0 ! ! D116 D(27,8,9,4) -172.3627 -DE/DX = 0.0 ! ! D117 D(27,8,9,10) -45.9504 -DE/DX = 0.0 ! ! D118 D(27,8,9,28) 70.9996 -DE/DX = 0.0 ! ! D119 D(7,8,16,2) -60.4773 -DE/DX = 0.0 ! ! D120 D(9,8,16,2) 59.966 -DE/DX = 0.0 ! ! D121 D(27,8,16,2) -179.2739 -DE/DX = 0.0 ! ! D122 D(4,9,10,12) -45.0007 -DE/DX = 0.0 ! ! D123 D(4,9,10,20) -163.9938 -DE/DX = 0.0 ! ! D124 D(4,9,10,29) 75.774 -DE/DX = 0.0 ! ! D125 D(8,9,10,12) -169.9936 -DE/DX = 0.0 ! ! D126 D(8,9,10,20) 71.0133 -DE/DX = 0.0 ! ! D127 D(8,9,10,29) -49.219 -DE/DX = 0.0 ! ! D128 D(28,9,10,12) 72.0672 -DE/DX = 0.0 ! ! D129 D(28,9,10,20) -46.926 -DE/DX = 0.0 ! ! D130 D(28,9,10,29) -167.1582 -DE/DX = 0.0 ! ! D131 D(9,10,12,1) 23.2996 -DE/DX = 0.0 ! ! D132 D(9,10,12,31) 178.5209 -DE/DX = 0.0 ! ! D133 D(20,10,12,1) 140.9044 -DE/DX = 0.0 ! ! D134 D(20,10,12,31) -63.8743 -DE/DX = 0.0 ! ! D135 D(29,10,12,1) -97.9954 -DE/DX = 0.0 ! ! D136 D(29,10,12,31) 57.2259 -DE/DX = 0.0 ! ! D137 D(9,10,20,36) -150.1744 -DE/DX = 0.0 ! ! D138 D(12,10,20,36) 92.362 -DE/DX = 0.0 ! ! D139 D(29,10,20,36) -29.0722 -DE/DX = 0.0 ! ! D140 D(2,11,21,37) -53.4375 -DE/DX = 0.0 ! ! D141 D(4,11,21,37) -173.0675 -DE/DX = 0.0 ! ! D142 D(30,11,21,37) 66.3461 -DE/DX = 0.0 ! ! D143 D(5,18,41,42) -26.681 -DE/DX = 0.0 ! ! D144 D(5,18,41,43) 87.6319 -DE/DX = 0.0 ! ! D145 D(5,18,41,44) -146.802 -DE/DX = 0.0 ! ! D146 D(34,18,41,42) 91.9958 -DE/DX = 0.0 ! ! D147 D(34,18,41,43) -153.6913 -DE/DX = 0.0 ! ! D148 D(34,18,41,44) -28.1253 -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 0.219443D+01 0.557768D+01 0.186051D+02 x 0.142863D+01 0.363121D+01 0.121124D+02 y 0.788063D+00 0.200306D+01 0.668148D+01 z -0.146748D+01 -0.372996D+01 -0.124418D+02 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 0.268915D+03 0.398491D+02 0.443381D+02 aniso 0.402929D+02 0.597079D+01 0.664340D+01 xx 0.282378D+03 0.418442D+02 0.465579D+02 yx 0.105507D+02 0.156345D+01 0.173958D+01 yy 0.262289D+03 0.388672D+02 0.432455D+02 zx 0.654038D+01 0.969184D+00 0.107836D+01 zy -0.158470D+02 -0.234828D+01 -0.261281D+01 zz 0.262079D+03 0.388361D+02 0.432110D+02 ---------------------------------------------------------------------- Dipole orientation: 6 5.11553936 0.06223458 2.81152197 6 -2.24011514 2.99129249 -0.27240920 6 -5.42080844 -2.05251460 -3.04841344 6 1.82463281 0.69817521 -0.01919239 6 1.56672689 0.17968936 -2.87222507 6 -1.22083527 0.21972360 -3.59788510 6 -2.64222314 -1.94530651 -2.25282712 6 -2.36317125 -1.39256285 0.58352712 6 0.42309773 -1.46078391 1.32100677 6 0.89089845 -1.45441699 4.14817929 6 0.53567819 3.25489360 0.49132285 7 3.56978740 -1.06930125 4.55053193 7 4.47381320 0.81484980 0.59609047 7 7.56089226 0.40537137 3.63298649 8 -2.38105694 2.54582188 -2.88859919 8 -3.43798854 1.03578538 1.07053696 8 -3.47847947 5.19273675 0.26002443 8 2.90919070 1.97410984 -4.31854816 8 -1.52632876 -4.30542923 -2.77017640 8 0.14944981 -3.82505123 5.11061383 8 0.79664302 3.93819321 3.04315964 8 -5.63429402 -3.05098813 -5.52640446 1 -6.31155902 -0.20488538 -2.89839790 1 -6.40324344 -3.36655365 -1.80195773 1 2.30372777 -1.71210319 -3.24384330 1 -1.42298927 0.08271335 -5.64233353 1 -3.45089234 -2.73821181 1.69619864 1 1.20306280 -3.24027003 0.62890519 1 -0.18890735 0.03684652 5.07294006 1 1.38208092 4.68037202 -0.73786285 1 4.13782780 -0.98111050 6.36094984 1 8.74269112 0.94606606 2.24572071 1 8.27369439 -0.96743836 4.73962920 1 4.51845276 2.16644558 -3.48760784 1 -2.23919200 -4.87234729 -4.34520185 1 -0.41253668 -3.62487912 6.81666103 1 -0.20021587 5.42443835 3.32258484 1 -5.44953484 -1.71576823 -6.73270717 1 -5.26028645 4.92249254 0.03847621 1 2.78504677 0.86718460 -8.12775835 6 2.29160307 -0.09247747 -9.87370311 17 1.88746291 -3.33769387 -9.16592472 17 -0.56600616 1.22869672 -11.00714576 17 4.76203338 0.34946990 -12.07162159 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.219443D+01 0.557768D+01 0.186051D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.219443D+01 0.557768D+01 0.186051D+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 0.268915D+03 0.398491D+02 0.443381D+02 aniso 0.402929D+02 0.597079D+01 0.664340D+01 xx 0.280419D+03 0.415538D+02 0.462348D+02 yx 0.224544D+01 0.332740D+00 0.370223D+00 yy 0.248768D+03 0.368635D+02 0.410162D+02 zx 0.603206D+01 0.893860D+00 0.994553D+00 zy -0.139015D+02 -0.205999D+01 -0.229205D+01 zz 0.277560D+03 0.411301D+02 0.457634D+02 ---------------------------------------------------------------------- 1\1\GINC-CX1-108-5-1\Freq\RwB97XD\def2TZVPP\C12H18Cl3N3O8\RZEPA\17-Nov -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2T ZVPP Freq\\TETXHB\\0,1\C,2.9926856696,0.1246426424,0.7555823769\C,-0.7 56411934,-1.3462745769,-1.2437962559\C,-3.3423678997,0.8247855334,-0.3 986906838\C,0.7654680831,-0.4798303159,0.5027115184\C,-0.3576779048,-0 .7497274923,1.5220147626\C,-1.7051618016,-0.7005088879,0.8108649881\C, 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Elapsed time: 0 days 8 hours 22 minutes 18.7 seconds. File lengths (MBytes): RWF= 4120 Int= 0 D2E= 0 Chk= 105 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 17 17:56:24 2019.