Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_acetone.com Output=isavuconazole_2113413_B3LYP_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-38252.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 38254. 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 27-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=acetone) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=19,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=19,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18271 5.32061 7.73137 F -0.32145 7.43413 1.37052 F 2.90968 10.19584 4.81127 O 2.67834 5.92771 5.02149 H 1.72133 5.75741 5.01003 N 5.21819 6.06486 1.62407 N 4.96745 8.13937 2.52021 N 4.75823 7.17758 3.46474 N 1.86734 7.70444 8.76489 N -0.07253 9.18319 15.99205 C 5.23766 7.41798 1.44442 C 4.90971 5.95287 2.90272 C 4.39672 7.53885 4.81795 C 2.88394 7.33325 5.12588 C 1.9923 8.12014 4.08966 C 1.19483 7.42095 3.17321 C 0.44637 8.12651 2.23665 C 0.41329 9.52804 2.22717 C 1.23689 10.17444 3.11729 C 2.02856 9.51669 4.01397 C 2.52966 7.84055 6.47331 C 2.18808 7.11252 7.60481 C 1.74549 5.47747 9.37765 C 1.6292 6.81768 9.75509 C 1.26651 7.30358 11.10114 C 1.08232 6.42474 12.18177 C 0.73818 6.90346 13.43915 C 0.57113 8.28358 13.64284 C 0.75583 9.17064 12.56876 C 1.09968 8.68266 11.31502 C 0.21598 8.78109 14.93916 H 5.46395 7.88342 0.49469 H 4.78301 5.03512 3.45869 H 1.19299 6.33905 3.12279 H -0.29667 10.04068 1.58081 H 2.52401 8.91636 6.60601 H 1.58808 4.59902 9.98771 H 1.21258 5.35518 12.05028 H 0.59902 6.21736 14.26806 H 0.62774 10.23671 12.72537 H 1.24363 9.36209 10.48285 H 4.66046 8.58585 4.95421 H 4.96461 6.92234 5.52129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7964 estimate D2E/DX2 ! ! R2 R(1,23) 1.7106 estimate D2E/DX2 ! ! R3 R(2,17) 1.3487 estimate D2E/DX2 ! ! R4 R(3,20) 1.3687 estimate D2E/DX2 ! ! R5 R(4,5) 0.9721 estimate D2E/DX2 ! ! R6 R(4,14) 1.4243 estimate D2E/DX2 ! ! R7 R(6,11) 1.3651 estimate D2E/DX2 ! ! R8 R(6,12) 1.3201 estimate D2E/DX2 ! ! R9 R(7,8) 1.3642 estimate D2E/DX2 ! ! R10 R(7,11) 1.3232 estimate D2E/DX2 ! ! R11 R(8,12) 1.356 estimate D2E/DX2 ! ! R12 R(8,13) 1.4465 estimate D2E/DX2 ! ! R13 R(9,22) 1.3413 estimate D2E/DX2 ! ! R14 R(9,24) 1.3504 estimate D2E/DX2 ! ! R15 R(10,31) 1.1634 estimate D2E/DX2 ! ! R16 R(11,32) 1.0816 estimate D2E/DX2 ! ! R17 R(12,33) 1.0805 estimate D2E/DX2 ! ! R18 R(13,14) 1.5574 estimate D2E/DX2 ! ! R19 R(13,42) 1.0883 estimate D2E/DX2 ! ! R20 R(13,43) 1.0942 estimate D2E/DX2 ! ! R21 R(14,15) 1.5773 estimate D2E/DX2 ! ! R22 R(14,21) 1.4827 estimate D2E/DX2 ! ! R23 R(15,16) 1.4017 estimate D2E/DX2 ! ! R24 R(15,20) 1.3991 estimate D2E/DX2 ! ! R25 R(16,17) 1.3911 estimate D2E/DX2 ! ! R26 R(16,34) 1.0831 estimate D2E/DX2 ! ! R27 R(17,18) 1.402 estimate D2E/DX2 ! ! R28 R(18,19) 1.3742 estimate D2E/DX2 ! ! R29 R(18,35) 1.0884 estimate D2E/DX2 ! ! R30 R(19,20) 1.3651 estimate D2E/DX2 ! ! R31 R(21,22) 1.3882 estimate D2E/DX2 ! ! R32 R(21,36) 1.084 estimate D2E/DX2 ! ! R33 R(23,24) 1.3972 estimate D2E/DX2 ! ! R34 R(23,37) 1.081 estimate D2E/DX2 ! ! R35 R(24,25) 1.4763 estimate D2E/DX2 ! ! R36 R(25,26) 1.405 estimate D2E/DX2 ! ! R37 R(25,30) 1.4055 estimate D2E/DX2 ! ! R38 R(26,27) 1.3887 estimate D2E/DX2 ! ! R39 R(26,38) 1.0855 estimate D2E/DX2 ! ! R40 R(27,28) 1.405 estimate D2E/DX2 ! ! R41 R(27,39) 1.085 estimate D2E/DX2 ! ! R42 R(28,29) 1.4052 estimate D2E/DX2 ! ! R43 R(28,31) 1.4332 estimate D2E/DX2 ! ! R44 R(29,30) 1.3886 estimate D2E/DX2 ! ! R45 R(29,40) 1.0851 estimate D2E/DX2 ! ! R46 R(30,41) 1.0839 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.6875 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.4122 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.4088 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1143 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.4315 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6617 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.8833 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.7425 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4996 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0303 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4688 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5448 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7169 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7379 estimate D2E/DX2 ! ! A15 A(8,13,14) 113.2499 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.2684 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.3241 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.7335 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.6167 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6218 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.8323 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2566 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.6997 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.6915 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.506 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.9328 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1518 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.2562 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.5088 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.558 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9838 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.3195 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.5727 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6977 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.6202 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8539 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3579 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6452 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.1206 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.7169 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.1249 estimate D2E/DX2 ! ! A42 A(15,20,19) 120.0983 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.3229 estimate D2E/DX2 ! ! A44 A(14,21,36) 116.8757 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.7993 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.2447 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.5429 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.1666 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.668 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.3863 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.9442 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6528 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7208 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6237 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8437 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.3959 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7603 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8801 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4933 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.6257 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9549 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.3658 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6792 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.5799 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1031 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.317 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.0546 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6276 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.3178 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.77 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.8461 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.3839 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9086 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9866 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.228 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.343 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.1862 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.403 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -167.7118 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.028 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3882 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1804 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7552 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.2994 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.4805 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.1992 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.603 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0108 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5712 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.332 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.4583 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 178.5425 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -1.2477 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 102.9886 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -18.2357 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -137.0299 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -75.0496 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 163.7261 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 44.932 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.5962 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -177.069 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.7605 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.8132 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 64.6695 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -55.3915 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -174.3027 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -175.5053 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 64.4337 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -54.4775 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -56.2816 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -176.3426 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 64.7462 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.4728 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 179.8937 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.666 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.9675 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.691 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.6755 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.5626 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.8701 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -109.3695 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 71.1978 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 129.5027 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.9301 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.9419 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.2959 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.2168 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.4292 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.4353 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.3456 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -173.2521 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 3.967 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.53 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.3457 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.6648 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1509 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.8411 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 5.3457 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.0167 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.7965 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.2152 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.401 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.8982 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.2528 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 3.7081 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.948 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.8493 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.4947 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.5758 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.9629 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.9749 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.4122 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -176.3871 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 3.5873 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 4.2544 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -175.7713 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.8486 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.5141 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.1769 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.4604 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.8574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1115 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.1674 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.8636 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.061 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9358 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.5829 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.2918 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0668 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9996 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.8088 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1248 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.076 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9546 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9905 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0211 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0425 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.989 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.9267 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0418 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182707 5.320613 7.731371 2 9 0 -0.321450 7.434127 1.370515 3 9 0 2.909675 10.195835 4.811267 4 8 0 2.678337 5.927714 5.021489 5 1 0 1.721328 5.757411 5.010029 6 7 0 5.218187 6.064862 1.624069 7 7 0 4.967447 8.139375 2.520211 8 7 0 4.758226 7.177579 3.464735 9 7 0 1.867341 7.704435 8.764889 10 7 0 -0.072527 9.183188 15.992047 11 6 0 5.237662 7.417978 1.444424 12 6 0 4.909713 5.952874 2.902724 13 6 0 4.396724 7.538848 4.817949 14 6 0 2.883940 7.333250 5.125879 15 6 0 1.992296 8.120138 4.089663 16 6 0 1.194830 7.420954 3.173208 17 6 0 0.446368 8.126508 2.236646 18 6 0 0.413290 9.528041 2.227168 19 6 0 1.236889 10.174443 3.117290 20 6 0 2.028559 9.516687 4.013971 21 6 0 2.529661 7.840550 6.473314 22 6 0 2.188079 7.112518 7.604814 23 6 0 1.745489 5.477474 9.377646 24 6 0 1.629197 6.817684 9.755088 25 6 0 1.266507 7.303576 11.101140 26 6 0 1.082319 6.424739 12.181773 27 6 0 0.738179 6.903458 13.439154 28 6 0 0.571128 8.283579 13.642838 29 6 0 0.755829 9.170643 12.568760 30 6 0 1.099680 8.682662 11.315015 31 6 0 0.215982 8.781089 14.939157 32 1 0 5.463951 7.883420 0.494689 33 1 0 4.783012 5.035117 3.458690 34 1 0 1.192990 6.339046 3.122791 35 1 0 -0.296669 10.040679 1.580807 36 1 0 2.524014 8.916360 6.606010 37 1 0 1.588079 4.599019 9.987709 38 1 0 1.212581 5.355183 12.050281 39 1 0 0.599016 6.217363 14.268059 40 1 0 0.627740 10.236706 12.725369 41 1 0 1.243626 9.362086 10.482851 42 1 0 4.660460 8.585848 4.954208 43 1 0 4.964608 6.922340 5.521290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155294 0.000000 3 F 5.729160 5.468635 0.000000 4 O 2.820936 4.959598 4.279552 0.000000 5 H 2.794524 4.497820 4.599052 0.972111 0.000000 6 N 6.860553 5.711983 5.705471 4.244068 4.877220 7 N 6.546479 5.458169 3.703025 4.048192 4.733945 8 N 5.318440 5.500426 3.786840 2.882982 3.691553 9 N 2.617293 7.716258 4.787970 4.222262 4.232162 10 N 9.393846 14.727877 11.615887 11.769389 11.642963 11 C 7.297766 5.559627 4.946882 4.643967 5.275948 12 C 5.581411 5.648614 5.064129 3.077148 3.826845 13 C 4.279073 5.844393 3.044822 2.364326 3.219962 14 C 3.366159 4.938366 2.879937 1.424325 1.961723 15 C 4.597351 3.635629 2.381347 2.479047 2.550093 16 C 5.115094 2.355627 3.650191 2.801196 2.533473 17 C 6.409362 1.348747 4.120518 4.191865 3.863910 18 C 7.150492 2.378691 3.654512 5.089305 4.865483 19 C 6.763430 3.604022 2.380804 4.872212 4.829836 20 C 5.608018 4.104566 1.368681 3.783917 3.901112 21 C 2.837810 5.859400 2.907607 2.406001 2.670969 22 C 1.796377 6.728124 4.222730 2.884039 2.964301 23 C 1.710551 8.497934 6.668589 4.477614 4.376646 24 C 2.577407 8.630532 6.123144 4.929473 4.862947 25 C 4.015832 9.860209 7.115312 6.391277 6.300724 26 C 4.715509 10.948641 8.478488 7.352821 7.231015 27 C 6.096790 12.126684 9.486600 8.693295 8.563303 28 C 6.806012 12.334025 9.333926 9.182488 9.068069 29 C 6.345002 11.383177 8.115958 8.436464 8.349656 30 C 5.031782 10.122822 6.918418 7.049139 6.978280 31 C 8.233777 13.645922 10.575048 10.609669 10.487911 32 H 8.348899 5.868543 5.523082 5.663599 6.238224 33 H 5.009880 6.014254 5.654367 2.769247 3.507459 34 H 4.822422 2.561875 4.546733 2.445507 2.044287 35 H 8.139764 2.615139 4.554183 6.132327 5.846218 36 H 3.783163 6.140365 2.237609 3.386226 3.629107 37 H 2.442405 9.270392 7.737346 5.255229 5.112429 38 H 4.426660 10.987842 8.872168 7.202788 7.070061 39 H 6.785317 12.987471 10.516573 9.481905 9.337144 40 H 7.178155 11.734058 8.236620 9.062126 8.988130 41 H 4.978556 9.444636 5.969734 6.609068 6.570667 42 H 4.951127 6.244097 2.382801 3.316476 4.079420 43 H 3.897302 6.740420 3.929714 2.542856 3.483865 6 7 8 9 10 6 N 0.000000 7 N 2.273663 0.000000 8 N 2.199490 1.364167 0.000000 9 N 8.056530 6.985401 6.060233 0.000000 10 N 15.625441 14.421555 13.575426 7.627687 0.000000 11 C 1.365128 1.323158 2.090289 8.064138 15.586770 12 C 1.320097 2.220459 1.355989 6.832933 14.373170 13 C 3.612244 2.442531 1.446509 4.690792 12.146544 14 C 4.395474 3.432251 2.509299 3.796531 11.412124 15 C 4.550790 3.363789 2.988197 4.695334 12.126843 16 C 4.519537 3.895532 3.583575 5.639107 13.001319 17 C 5.234108 4.529981 4.582662 6.694421 13.805683 18 C 5.953518 4.770180 5.092614 6.941297 13.777766 19 C 5.913468 4.291278 4.636995 6.196272 12.979080 20 C 5.272614 3.572866 3.636505 5.087383 12.165529 21 C 5.822063 4.653936 3.802312 2.389249 9.958933 22 C 6.785901 5.884939 4.873412 1.341273 8.929932 23 C 8.516021 8.030638 6.850508 2.312936 7.796653 24 C 8.919701 8.076771 7.034834 1.350383 6.884122 25 C 10.342391 9.382316 8.397777 2.445354 5.408043 26 C 11.344604 10.553671 9.490301 3.732155 4.843645 27 C 12.663726 11.774443 10.757553 4.874969 3.517339 28 C 13.075499 11.960821 11.061139 5.080351 2.596608 29 C 12.220670 10.944157 10.142719 4.225477 3.522105 30 C 10.850318 9.623064 8.790741 2.837142 4.847600 31 C 14.480729 13.312342 12.444500 6.481339 1.163400 32 H 2.154774 2.101135 3.133278 9.020191 16.507880 33 H 2.148392 3.248258 2.142614 6.616808 14.066549 34 H 4.303900 4.225022 3.678447 5.843997 13.240409 35 H 6.798723 5.675240 6.107249 7.858245 14.438468 36 H 6.341084 4.823673 4.228791 2.561394 9.742223 37 H 9.234547 8.928481 7.697272 3.349162 7.734617 38 H 11.191712 10.614753 9.465956 4.091637 5.642929 39 H 13.462187 12.680270 11.616060 5.839941 3.495600 40 H 12.716735 11.286147 10.591436 4.861523 3.503064 41 H 10.254113 8.874993 8.147296 2.467432 5.667054 42 H 4.213817 2.493576 2.052148 4.806214 12.024636 43 H 3.998488 3.238465 2.082585 4.552545 11.837268 11 12 13 14 15 11 C 0.000000 12 C 2.093017 0.000000 13 C 3.478859 2.539007 0.000000 14 C 4.370389 3.309322 1.557436 0.000000 15 C 4.245317 3.823242 2.578677 1.577329 0.000000 16 C 4.396953 4.003595 3.601555 2.583352 1.401678 17 C 4.907762 5.008971 4.755395 3.862471 2.413215 18 C 5.323497 5.784117 5.151386 4.395878 2.818570 19 C 5.138362 5.599761 4.452321 3.849621 2.395061 20 C 4.615787 4.715579 3.188484 2.595267 1.399069 21 C 5.727266 4.687972 2.513400 1.482716 2.459415 22 C 6.880673 5.555332 3.581408 2.584195 3.661955 23 C 8.882389 7.222391 5.662963 4.776766 5.916701 24 C 9.080116 7.646213 5.705666 4.823874 5.824540 25 C 10.441998 9.072561 7.023681 6.190373 7.096080 26 C 11.556127 10.048500 8.151836 7.338724 8.317733 27 C 12.821218 11.371968 9.386898 8.596485 9.511367 28 C 13.089198 11.815479 9.647200 8.876419 9.659689 29 C 12.120623 11.001865 8.717450 7.956214 8.632931 30 C 10.777332 9.629888 7.375003 6.581026 7.301980 31 C 14.463166 13.225189 11.020917 10.272033 11.013794 32 H 1.081591 3.135733 4.466350 5.329828 5.003225 33 H 3.153094 1.080476 2.874973 3.415759 4.207562 34 H 4.510031 3.743206 3.817983 2.803590 2.178536 35 H 6.125845 6.750113 6.226250 5.478502 3.901563 36 H 6.020881 5.309250 2.932873 2.196946 2.692340 37 H 9.708435 7.941233 6.577043 5.726488 6.881033 38 H 11.529987 9.884524 8.198401 7.392803 8.463118 39 H 13.689563 12.158244 10.270029 9.489233 10.448039 40 H 12.508250 11.539968 9.165750 8.442319 8.995404 41 H 10.071000 9.084121 6.734786 5.958519 6.555593 42 H 3.743750 3.347128 1.088270 2.180481 2.843136 43 H 4.115951 2.792806 1.094195 2.157400 3.509831 16 17 18 19 20 16 C 0.000000 17 C 1.391097 0.000000 18 C 2.438363 1.401955 0.000000 19 C 2.754378 2.365268 1.374215 0.000000 20 C 2.407090 2.755868 2.408711 1.365072 0.000000 21 C 3.584485 4.729824 5.035515 4.287332 3.018096 22 C 4.552011 5.734018 6.156598 5.515253 4.324307 23 C 6.524982 7.726511 8.325334 7.842974 6.720445 24 C 6.623727 7.722634 8.092839 7.448631 6.356456 25 C 7.929125 8.940308 9.188232 8.484375 7.463682 26 C 9.064179 10.109698 10.448552 9.810659 8.784560 27 C 10.289119 11.272852 11.519662 10.839231 9.865502 28 C 10.523606 11.407956 11.484386 10.714745 9.816300 29 C 9.567159 10.389349 10.353434 9.516791 8.655865 30 C 8.239538 9.118822 9.152855 8.333483 7.407001 31 C 11.884682 12.721452 12.735444 11.947394 11.098929 32 H 5.061001 5.316921 5.587078 5.476758 5.182164 33 H 4.318422 5.464117 6.387291 6.253336 5.289595 34 H 1.083084 2.130192 3.402905 3.835652 3.404377 35 H 3.409292 2.155523 1.088403 2.174965 3.406103 36 H 3.973298 4.902226 4.899343 3.925638 2.706388 37 H 7.386162 8.592186 9.268300 8.855018 7.750034 38 H 9.114283 10.226180 10.702577 10.150083 9.086595 39 H 11.175838 12.182899 12.489121 11.849262 10.866253 40 H 9.974659 10.700427 10.524278 9.627571 8.852637 41 H 7.563151 8.376286 8.298994 7.410227 6.518162 42 H 4.066882 5.035346 5.134484 4.197468 2.945744 43 H 4.469153 5.714315 6.193175 5.500116 4.197979 21 22 23 24 25 21 C 0.000000 22 C 1.388165 0.000000 23 C 3.825467 2.451976 0.000000 24 C 3.553467 2.241195 1.397193 0.000000 25 C 4.827077 3.620786 2.556268 1.476310 0.000000 26 C 6.056882 4.758603 3.033189 2.518389 1.405008 27 C 7.253308 6.015433 4.420854 3.791255 2.430131 28 C 7.445415 6.359532 5.238818 4.287535 2.811439 29 C 6.486146 5.561293 4.980174 3.770403 2.429123 30 C 5.118209 4.173195 3.800487 2.488354 1.405508 31 C 8.826563 7.775981 6.647080 5.720726 4.244646 32 H 6.660019 7.866353 9.925848 10.079490 11.421539 33 H 4.694252 5.314096 6.667553 7.264208 8.713137 34 H 3.907327 4.655856 6.338042 6.663838 8.036776 35 H 6.063442 7.144002 9.261962 8.995306 10.028559 36 H 1.083978 2.089093 4.484864 3.888680 4.938481 37 H 4.872892 3.515091 1.081036 2.231205 2.942408 38 H 6.246144 4.878729 2.727989 2.753251 2.167951 39 H 8.192690 6.908347 5.077202 4.667822 3.413910 40 H 6.960392 6.198007 5.925108 4.638448 3.413121 41 H 4.477203 3.773015 4.069835 2.674376 2.149481 42 H 2.720929 3.912682 6.142137 5.946714 7.137781 43 H 2.770997 3.476543 5.227030 5.390822 6.704925 26 27 28 29 30 26 C 0.000000 27 C 1.388744 0.000000 28 C 2.418949 1.405036 0.000000 29 C 2.792193 2.428585 1.405219 0.000000 30 C 2.418633 2.794319 2.420205 1.388609 0.000000 31 C 3.729087 2.459308 1.433209 2.462107 3.731624 32 H 12.566399 13.814935 14.034731 13.023308 11.694661 33 H 9.576970 10.929823 11.489532 10.784904 9.412405 34 H 9.060063 10.341797 10.716310 9.870936 8.521372 35 H 11.285261 12.309893 12.220191 11.072481 9.927175 36 H 6.275013 7.343898 7.330152 6.224590 4.925248 37 H 2.898787 4.236182 5.288680 5.315469 4.321622 38 H 1.085453 2.133350 3.394584 3.877522 3.409616 39 H 2.151552 1.084978 2.158918 3.410875 3.879282 40 H 3.877271 3.410605 2.158624 1.085091 2.151018 41 H 3.397111 3.878151 3.406017 2.150724 1.083898 42 H 8.349322 9.497844 9.607616 8.577268 7.290294 43 H 7.725400 8.975279 9.333551 8.510906 7.183568 31 32 33 34 35 31 C 0.000000 32 H 15.394468 0.000000 33 H 12.910894 4.166751 0.000000 34 H 12.105562 5.247201 3.834230 0.000000 35 H 13.427393 6.246452 7.374636 4.277720 0.000000 36 H 8.647927 6.859915 5.483862 4.532878 5.871372 37 H 6.624892 10.766945 7.281886 7.093017 10.190188 38 H 4.590822 12.569719 9.309450 8.981562 11.568993 39 H 2.677644 14.702009 11.651008 11.161748 13.281053 40 H 2.681273 13.361004 11.410265 10.378861 11.184553 41 H 4.610019 10.943536 8.977124 7.956872 9.059767 42 H 10.931181 4.585446 3.854774 4.519464 6.170048 43 H 10.709837 5.141958 2.801590 4.507564 7.275471 36 37 38 39 40 36 H 0.000000 37 H 5.563389 0.000000 38 H 6.636409 2.228674 0.000000 39 H 8.348485 4.681739 2.457307 0.000000 40 H 6.541080 6.340390 4.962565 4.305326 0.000000 41 H 4.107062 4.801106 4.302682 4.963124 2.484585 42 H 2.720678 7.118319 8.525217 10.433258 8.909495 43 H 3.333052 6.061985 7.691646 9.801089 9.038374 41 42 43 41 H 0.000000 42 H 6.545471 0.000000 43 H 6.664470 1.783633 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3111362 0.0576752 0.0545441 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.7581134270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 945 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2881 1386. EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01021 SCF Done: E(RB3LYP) = -1754.74984961 A.U. after 21 cycles NFock= 21 Conv=0.55D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95088 -24.70965 -24.70959 -19.19075 -14.43025 Alpha occ. eigenvalues -- -14.36814 -14.36549 -14.34857 -14.33331 -10.30043 Alpha occ. eigenvalues -- -10.28705 -10.27731 -10.27043 -10.26601 -10.26134 Alpha occ. eigenvalues -- -10.25921 -10.25272 -10.25007 -10.24621 -10.24455 Alpha occ. eigenvalues -- -10.23923 -10.23286 -10.22821 -10.22294 -10.22210 Alpha occ. eigenvalues -- -10.21845 -10.21371 -10.20517 -10.19999 -10.17806 Alpha occ. eigenvalues -- -8.01069 -5.97435 -5.97072 -5.96845 -1.22162 Alpha occ. eigenvalues -- -1.21599 -1.08438 -1.06723 -0.99551 -0.91968 Alpha occ. eigenvalues -- -0.91350 -0.88661 -0.87163 -0.85177 -0.83477 Alpha occ. eigenvalues -- -0.83163 -0.80686 -0.77453 -0.77320 -0.75036 Alpha occ. eigenvalues -- -0.74302 -0.72065 -0.67246 -0.66112 -0.63514 Alpha occ. eigenvalues -- -0.63402 -0.61919 -0.61208 -0.60346 -0.59513 Alpha occ. eigenvalues -- -0.57761 -0.56830 -0.55118 -0.54489 -0.53710 Alpha occ. eigenvalues -- -0.52737 -0.51675 -0.50479 -0.49952 -0.49281 Alpha occ. eigenvalues -- -0.47886 -0.47240 -0.46628 -0.46114 -0.45893 Alpha occ. eigenvalues -- -0.44897 -0.44640 -0.44409 -0.43671 -0.43481 Alpha occ. eigenvalues -- -0.42997 -0.42744 -0.41915 -0.41673 -0.41030 Alpha occ. eigenvalues -- -0.40911 -0.38928 -0.38741 -0.37739 -0.37463 Alpha occ. eigenvalues -- -0.37241 -0.36579 -0.36281 -0.35035 -0.34268 Alpha occ. eigenvalues -- -0.33725 -0.32313 -0.31942 -0.31372 -0.30611 Alpha occ. eigenvalues -- -0.29653 -0.28783 -0.27846 -0.27272 -0.26136 Alpha occ. eigenvalues -- -0.25650 -0.23792 -0.18760 Alpha virt. eigenvalues -- -0.15560 -0.07565 -0.02789 -0.01971 -0.00479 Alpha virt. eigenvalues -- -0.00016 0.00261 0.00805 0.02386 0.03205 Alpha virt. eigenvalues -- 0.04554 0.05790 0.07860 0.09502 0.09682 Alpha virt. eigenvalues -- 0.10130 0.11305 0.12019 0.12925 0.13177 Alpha virt. eigenvalues -- 0.14134 0.14518 0.14701 0.15517 0.16085 Alpha virt. eigenvalues -- 0.16730 0.16772 0.16884 0.18016 0.18102 Alpha virt. eigenvalues -- 0.19307 0.19762 0.19942 0.20929 0.21649 Alpha virt. eigenvalues -- 0.22644 0.23193 0.24169 0.24677 0.25603 Alpha virt. eigenvalues -- 0.26629 0.28093 0.28630 0.29292 0.29860 Alpha virt. eigenvalues -- 0.31423 0.31774 0.33260 0.33803 0.34616 Alpha virt. eigenvalues -- 0.35583 0.36479 0.37900 0.39097 0.39643 Alpha virt. eigenvalues -- 0.40391 0.41720 0.43431 0.44107 0.45905 Alpha virt. eigenvalues -- 0.46513 0.47350 0.48344 0.48522 0.48971 Alpha virt. eigenvalues -- 0.49428 0.50404 0.51176 0.52268 0.52583 Alpha virt. eigenvalues -- 0.53095 0.53136 0.53341 0.53906 0.54317 Alpha virt. eigenvalues -- 0.54703 0.55110 0.55896 0.56495 0.56775 Alpha virt. eigenvalues -- 0.57364 0.57567 0.58099 0.58563 0.58872 Alpha virt. eigenvalues -- 0.59239 0.59956 0.60349 0.61114 0.61199 Alpha virt. eigenvalues -- 0.62737 0.62957 0.63679 0.64140 0.64598 Alpha virt. eigenvalues -- 0.64888 0.65172 0.65276 0.65936 0.66604 Alpha virt. eigenvalues -- 0.68830 0.69129 0.69224 0.70260 0.71010 Alpha virt. eigenvalues -- 0.71087 0.71868 0.72713 0.73812 0.74846 Alpha virt. eigenvalues -- 0.75002 0.75866 0.76249 0.76553 0.77221 Alpha virt. eigenvalues -- 0.77788 0.77918 0.78515 0.78757 0.79249 Alpha virt. eigenvalues -- 0.80815 0.81063 0.81471 0.81822 0.82202 Alpha virt. eigenvalues -- 0.82585 0.83177 0.84462 0.84749 0.85257 Alpha virt. eigenvalues -- 0.85611 0.86351 0.86598 0.87452 0.87713 Alpha virt. eigenvalues -- 0.88481 0.88994 0.89454 0.90092 0.91207 Alpha virt. eigenvalues -- 0.91594 0.92784 0.93133 0.93870 0.94889 Alpha virt. eigenvalues -- 0.95750 0.96510 0.97636 0.98212 0.99567 Alpha virt. eigenvalues -- 1.00151 1.01551 1.03039 1.04285 1.04889 Alpha virt. eigenvalues -- 1.06765 1.08228 1.09898 1.10533 1.11329 Alpha virt. eigenvalues -- 1.12053 1.13917 1.15183 1.15238 1.17293 Alpha virt. eigenvalues -- 1.18091 1.19126 1.20912 1.21211 1.21812 Alpha virt. eigenvalues -- 1.22389 1.23688 1.24478 1.24600 1.26651 Alpha virt. eigenvalues -- 1.26841 1.28248 1.29482 1.30122 1.30591 Alpha virt. eigenvalues -- 1.31161 1.32487 1.33871 1.34442 1.34888 Alpha virt. eigenvalues -- 1.35856 1.36451 1.37052 1.37399 1.37438 Alpha virt. eigenvalues -- 1.39050 1.39473 1.39989 1.41353 1.41691 Alpha virt. eigenvalues -- 1.43187 1.43390 1.44751 1.45371 1.46488 Alpha virt. eigenvalues -- 1.46726 1.47791 1.48447 1.48903 1.49859 Alpha virt. eigenvalues -- 1.50530 1.51802 1.52156 1.53743 1.54057 Alpha virt. eigenvalues -- 1.56102 1.57623 1.60629 1.61506 1.63551 Alpha virt. eigenvalues -- 1.65321 1.65668 1.67798 1.69337 1.70907 Alpha virt. eigenvalues -- 1.71796 1.73786 1.74122 1.75864 1.75949 Alpha virt. eigenvalues -- 1.76324 1.77590 1.78486 1.79053 1.79872 Alpha virt. eigenvalues -- 1.80583 1.81043 1.82058 1.82529 1.83315 Alpha virt. eigenvalues -- 1.84322 1.85436 1.86472 1.87141 1.87524 Alpha virt. eigenvalues -- 1.87809 1.90158 1.90489 1.91098 1.91344 Alpha virt. eigenvalues -- 1.91925 1.92743 1.93096 1.93675 1.94534 Alpha virt. eigenvalues -- 1.95315 1.95689 1.96092 1.96738 1.98366 Alpha virt. eigenvalues -- 1.99247 2.00506 2.01442 2.01504 2.02193 Alpha virt. eigenvalues -- 2.03649 2.04193 2.05116 2.05525 2.05595 Alpha virt. eigenvalues -- 2.07510 2.07822 2.08805 2.09586 2.10222 Alpha virt. eigenvalues -- 2.11111 2.12244 2.13663 2.14674 2.15730 Alpha virt. eigenvalues -- 2.17994 2.18960 2.20687 2.21512 2.23213 Alpha virt. eigenvalues -- 2.23522 2.25073 2.25375 2.26840 2.26951 Alpha virt. eigenvalues -- 2.27790 2.28758 2.29375 2.30097 2.30236 Alpha virt. eigenvalues -- 2.31174 2.31591 2.33182 2.34682 2.35379 Alpha virt. eigenvalues -- 2.36655 2.37651 2.38302 2.39035 2.39333 Alpha virt. eigenvalues -- 2.40106 2.42436 2.42571 2.43892 2.44295 Alpha virt. eigenvalues -- 2.46455 2.46552 2.47082 2.48208 2.48574 Alpha virt. eigenvalues -- 2.48890 2.50007 2.51171 2.52037 2.52652 Alpha virt. eigenvalues -- 2.54021 2.54670 2.56186 2.57969 2.58597 Alpha virt. eigenvalues -- 2.58605 2.59898 2.60397 2.61529 2.62160 Alpha virt. eigenvalues -- 2.62759 2.62859 2.63423 2.65070 2.65291 Alpha virt. eigenvalues -- 2.66581 2.67610 2.68610 2.69230 2.69946 Alpha virt. eigenvalues -- 2.71086 2.73448 2.74927 2.76630 2.77220 Alpha virt. eigenvalues -- 2.79316 2.80168 2.81393 2.82302 2.82361 Alpha virt. eigenvalues -- 2.83898 2.85955 2.87741 2.89322 2.92264 Alpha virt. eigenvalues -- 2.93752 2.94536 2.96419 2.97292 3.02822 Alpha virt. eigenvalues -- 3.04274 3.05126 3.05694 3.07448 3.11117 Alpha virt. eigenvalues -- 3.13068 3.15345 3.16522 3.18099 3.20232 Alpha virt. eigenvalues -- 3.24031 3.24810 3.29296 3.31507 3.34496 Alpha virt. eigenvalues -- 3.37545 3.39605 3.40665 3.42134 3.43556 Alpha virt. eigenvalues -- 3.46754 3.49235 3.50191 3.55118 3.66188 Alpha virt. eigenvalues -- 3.76925 3.81580 3.92463 4.01549 4.01913 Alpha virt. eigenvalues -- 4.03462 4.05847 4.09315 4.10544 4.12913 Alpha virt. eigenvalues -- 4.13280 4.15047 4.16523 4.19478 4.20223 Alpha virt. eigenvalues -- 4.26607 4.29726 4.31871 4.35750 4.39495 Alpha virt. eigenvalues -- 4.40656 4.41144 4.44707 4.51203 4.60638 Alpha virt. eigenvalues -- 4.62340 4.68508 4.75769 4.88408 5.18520 Alpha virt. eigenvalues -- 5.50189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.282753 -0.000000 -0.000002 0.024462 -0.000145 0.000000 2 F -0.000000 9.101629 0.000000 0.000000 0.000000 0.000000 3 F -0.000002 0.000000 9.133787 0.000009 0.000001 0.000000 4 O 0.024462 0.000000 0.000009 8.205143 0.282224 -0.000029 5 H -0.000145 0.000000 0.000001 0.282224 0.394330 0.000002 6 N 0.000000 0.000000 0.000000 -0.000029 0.000002 6.754967 7 N 0.000000 0.000000 -0.000097 0.000074 0.000002 -0.065354 8 N -0.000029 -0.000000 -0.000258 -0.002327 -0.000137 -0.074256 9 N -0.076703 -0.000000 -0.000006 0.000203 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000003 0.000006 0.000000 0.448136 12 C -0.000002 -0.000000 -0.000007 0.004131 -0.000301 0.504530 13 C -0.000140 0.000000 -0.003473 -0.062311 0.008068 0.005704 14 C -0.002892 -0.000017 -0.001539 0.191116 -0.024390 -0.000024 15 C 0.000807 0.004141 -0.060958 -0.034383 -0.004773 -0.000083 16 C -0.000051 -0.040949 0.002001 -0.003127 0.003910 -0.000190 17 C -0.000009 0.277284 0.000098 0.000873 -0.000075 -0.000010 18 C 0.000001 -0.043917 0.001725 -0.000004 -0.000032 0.000000 19 C -0.000002 0.004349 -0.038790 -0.000094 0.000013 0.000001 20 C -0.000055 0.000032 0.248689 0.002447 0.000377 0.000008 21 C -0.069267 0.000000 -0.003060 -0.050848 -0.003341 -0.000000 22 C 0.259253 0.000000 0.000731 -0.009076 0.001236 0.000000 23 C 0.298693 0.000000 0.000000 0.000528 -0.000156 0.000000 24 C -0.062738 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002959 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000152 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000130 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042533 33 H 0.000039 -0.000000 0.000000 0.004654 -0.000164 -0.032007 34 H -0.000073 -0.000885 -0.000015 0.008860 0.000759 0.000005 35 H -0.000000 -0.000109 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004847 -0.000000 0.018704 0.002895 -0.000031 -0.000000 37 H -0.027375 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000011 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000110 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.013096 0.002981 -0.000215 -0.000185 43 H 0.001105 -0.000000 0.000127 -0.001466 -0.000275 0.000106 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.076703 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000097 -0.000258 -0.000006 0.000000 0.000003 -0.000007 4 O 0.000074 -0.002327 0.000203 0.000000 0.000006 0.004131 5 H 0.000002 -0.000137 -0.000000 0.000000 0.000000 -0.000301 6 N -0.065354 -0.074256 -0.000000 0.000000 0.448136 0.504530 7 N 6.797531 0.279783 -0.000000 0.000000 0.465304 -0.098721 8 N 0.279783 6.690018 0.000000 0.000000 -0.109512 0.382634 9 N -0.000000 0.000000 6.951808 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.728650 0.000000 0.000000 11 C 0.465304 -0.109512 0.000000 0.000000 4.686456 -0.114124 12 C -0.098721 0.382634 -0.000000 0.000000 -0.114124 4.673322 13 C -0.048949 0.245073 -0.000024 0.000000 0.008354 -0.040777 14 C -0.001256 -0.042105 0.002727 -0.000000 -0.000047 -0.001323 15 C 0.001160 -0.004259 -0.000061 -0.000000 0.000330 0.000168 16 C -0.000578 0.003778 0.000000 0.000000 0.000153 0.001643 17 C 0.000020 -0.000115 -0.000000 0.000000 0.000064 0.000021 18 C -0.000034 0.000028 0.000000 0.000000 -0.000003 0.000002 19 C -0.000051 -0.000211 -0.000001 0.000000 -0.000007 -0.000011 20 C 0.003195 -0.001835 -0.000019 0.000000 0.000065 -0.000036 21 C -0.000086 0.004376 -0.043636 0.000000 0.000000 0.000243 22 C -0.000001 0.000008 0.371188 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109534 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.442050 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.059508 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005331 -0.000097 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000116 -0.000164 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000005 -0.101544 0.000000 0.000000 29 C -0.000000 0.000000 0.000650 -0.000065 0.000000 -0.000000 30 C -0.000000 0.000000 -0.012222 -0.000096 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.897311 0.000000 0.000000 32 H -0.048891 0.005589 -0.000000 0.000000 0.398416 0.005932 33 H 0.003660 -0.042171 -0.000000 0.000000 0.005189 0.386325 34 H -0.000040 0.000128 0.000000 0.000000 -0.000006 0.000643 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000018 0.000441 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004353 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000006 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000564 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000540 -0.000000 0.000000 41 H -0.000000 0.000000 0.017581 -0.000000 0.000000 -0.000000 42 H 0.004635 -0.028155 0.000004 0.000000 -0.000021 0.004190 43 H 0.002626 -0.035802 -0.000028 0.000000 -0.000222 -0.001000 13 14 15 16 17 18 1 S -0.000140 -0.002892 0.000807 -0.000051 -0.000009 0.000001 2 F 0.000000 -0.000017 0.004141 -0.040949 0.277284 -0.043917 3 F -0.003473 -0.001539 -0.060958 0.002001 0.000098 0.001725 4 O -0.062311 0.191116 -0.034383 -0.003127 0.000873 -0.000004 5 H 0.008068 -0.024390 -0.004773 0.003910 -0.000075 -0.000032 6 N 0.005704 -0.000024 -0.000083 -0.000190 -0.000010 0.000000 7 N -0.048949 -0.001256 0.001160 -0.000578 0.000020 -0.000034 8 N 0.245073 -0.042105 -0.004259 0.003778 -0.000115 0.000028 9 N -0.000024 0.002727 -0.000061 0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008354 -0.000047 0.000330 0.000153 0.000064 -0.000003 12 C -0.040777 -0.001323 0.000168 0.001643 0.000021 0.000002 13 C 4.973781 0.343259 -0.068963 -0.006904 -0.000032 -0.000051 14 C 0.343259 4.971139 0.229110 -0.045193 0.004908 -0.000503 15 C -0.068963 0.229110 5.241535 0.421248 -0.013660 -0.018063 16 C -0.006904 -0.045193 0.421248 5.226878 0.462063 -0.079273 17 C -0.000032 0.004908 -0.013660 0.462063 4.541344 0.488453 18 C -0.000051 -0.000503 -0.018063 -0.079273 0.488453 5.060900 19 C 0.000812 0.009020 -0.063495 -0.069495 -0.010933 0.458483 20 C 0.000756 -0.046154 0.464162 -0.035294 -0.029050 -0.051529 21 C -0.068669 0.356940 -0.061287 0.001446 0.000088 -0.000145 22 C -0.001726 -0.024372 0.001597 0.000123 -0.000004 -0.000002 23 C -0.000002 0.000051 0.000005 -0.000001 0.000000 -0.000000 24 C 0.000004 -0.000143 0.000002 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000146 0.000002 0.000003 0.000004 0.000001 0.000000 33 H 0.001555 -0.000197 0.000099 0.000043 0.000000 0.000000 34 H -0.000651 -0.010461 -0.045574 0.352898 -0.020572 0.006691 35 H 0.000000 0.000011 0.000508 0.005743 -0.043201 0.358900 36 H -0.001095 -0.026992 -0.009214 -0.000236 0.000009 -0.000015 37 H -0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.364262 -0.027892 -0.006960 0.000049 0.000011 -0.000009 43 H 0.378583 -0.038041 0.005571 0.000008 -0.000000 0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000055 -0.069267 0.259253 0.298693 -0.062738 2 F 0.004349 0.000032 0.000000 0.000000 0.000000 0.000000 3 F -0.038790 0.248689 -0.003060 0.000731 0.000000 -0.000000 4 O -0.000094 0.002447 -0.050848 -0.009076 0.000528 0.000022 5 H 0.000013 0.000377 -0.003341 0.001236 -0.000156 -0.000004 6 N 0.000001 0.000008 -0.000000 0.000000 0.000000 0.000000 7 N -0.000051 0.003195 -0.000086 -0.000001 -0.000000 -0.000000 8 N -0.000211 -0.001835 0.004376 0.000008 -0.000000 -0.000000 9 N -0.000001 -0.000019 -0.043636 0.371188 -0.109534 0.442050 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000007 0.000065 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000011 -0.000036 0.000243 -0.000003 -0.000000 -0.000000 13 C 0.000812 0.000756 -0.068669 -0.001726 -0.000002 0.000004 14 C 0.009020 -0.046154 0.356940 -0.024372 0.000051 -0.000143 15 C -0.063495 0.464162 -0.061287 0.001597 0.000005 0.000002 16 C -0.069495 -0.035294 0.001446 0.000123 -0.000001 0.000000 17 C -0.010933 -0.029050 0.000088 -0.000004 0.000000 0.000000 18 C 0.458483 -0.051529 -0.000145 -0.000002 -0.000000 -0.000000 19 C 5.383242 0.543809 0.001333 -0.000015 0.000000 0.000000 20 C 0.543809 4.602072 -0.003123 0.000255 0.000000 0.000000 21 C 0.001333 -0.003123 5.210493 0.447398 0.004630 0.003873 22 C -0.000015 0.000255 0.447398 4.985371 -0.053084 -0.055117 23 C 0.000000 0.000000 0.004630 -0.053084 5.425643 0.450938 24 C 0.000000 0.000000 0.003873 -0.055117 0.450938 4.715294 25 C 0.000000 0.000000 -0.000300 0.010657 -0.066689 0.314733 26 C -0.000000 0.000000 0.000003 -0.000080 -0.018762 -0.044367 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000071 0.006426 28 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000655 29 C -0.000000 -0.000000 -0.000000 -0.000016 -0.000229 0.006713 30 C -0.000000 -0.000000 -0.000012 -0.000062 0.011946 -0.038938 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000004 0.000033 0.000000 0.000000 0.000000 34 H -0.000054 0.004109 0.000567 -0.000005 -0.000000 -0.000000 35 H -0.033811 0.003062 0.000002 -0.000000 0.000000 0.000000 36 H 0.000153 0.000624 0.342940 -0.027876 0.000036 0.000449 37 H 0.000000 0.000000 -0.000086 0.002143 0.355441 -0.005918 38 H -0.000000 0.000000 0.000000 -0.000002 0.004959 -0.012135 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000179 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000175 41 H -0.000000 -0.000000 -0.000045 -0.000335 0.000578 -0.013023 42 H 0.000088 0.001733 -0.000673 0.000065 0.000000 -0.000000 43 H -0.000001 0.000021 -0.002523 0.001247 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.002959 0.000152 -0.000001 -0.000000 0.000013 0.000130 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 N -0.059508 0.005331 -0.000116 -0.000005 0.000650 -0.012222 10 N 0.000013 -0.000097 -0.000164 -0.101544 -0.000065 -0.000096 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000300 0.000003 -0.000000 0.000000 -0.000000 -0.000012 22 C 0.010657 -0.000080 0.000002 0.000000 -0.000016 -0.000062 23 C -0.066689 -0.018762 0.000071 -0.000001 -0.000229 0.011946 24 C 0.314733 -0.044367 0.006426 0.000655 0.006713 -0.038938 25 C 4.840936 0.526678 -0.022640 -0.023437 -0.024576 0.480327 26 C 0.526678 4.961573 0.498866 -0.034007 -0.048730 -0.067476 27 C -0.022640 0.498866 4.851311 0.528188 -0.028231 -0.047809 28 C -0.023437 -0.034007 0.528188 4.896138 0.522209 -0.031029 29 C -0.024576 -0.048730 -0.028231 0.522209 4.878574 0.477196 30 C 0.480327 -0.067476 -0.047809 -0.031029 0.477196 4.989036 31 C 0.001121 0.005175 -0.041524 0.218526 -0.041597 0.004720 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000009 37 H -0.005996 0.002616 0.000096 0.000000 0.000003 -0.000221 38 H -0.035495 0.367120 -0.032951 0.003609 0.000553 0.005008 39 H 0.002944 -0.029600 0.374233 -0.040950 0.004339 0.000623 40 H 0.003162 0.000559 0.004430 -0.041900 0.374918 -0.030024 41 H -0.040834 0.005042 0.000479 0.003778 -0.036218 0.371801 42 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000039 -0.000073 -0.000000 0.004847 2 F 0.000000 -0.000000 -0.000000 -0.000885 -0.000109 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 -0.000009 0.018704 4 O 0.000000 0.000000 0.004654 0.008860 -0.000000 0.002895 5 H 0.000000 0.000000 -0.000164 0.000759 -0.000000 -0.000031 6 N 0.000000 -0.042533 -0.032007 0.000005 0.000000 -0.000000 7 N 0.000000 -0.048891 0.003660 -0.000040 -0.000000 -0.000006 8 N 0.000000 0.005589 -0.042171 0.000128 -0.000000 0.000018 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000441 10 N 0.897311 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398416 0.005189 -0.000006 0.000000 -0.000000 12 C 0.000000 0.005932 0.386325 0.000643 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001555 -0.000651 0.000000 -0.001095 14 C 0.000000 0.000002 -0.000197 -0.010461 0.000011 -0.026992 15 C -0.000000 0.000003 0.000099 -0.045574 0.000508 -0.009214 16 C 0.000000 0.000004 0.000043 0.352898 0.005743 -0.000236 17 C 0.000000 0.000001 0.000000 -0.020572 -0.043201 0.000009 18 C -0.000000 0.000000 0.000000 0.006691 0.358900 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000054 -0.033811 0.000153 20 C 0.000000 -0.000000 -0.000004 0.004109 0.003062 0.000624 21 C -0.000000 -0.000000 0.000033 0.000567 0.000002 0.342940 22 C 0.000000 -0.000000 0.000000 -0.000005 -0.000000 -0.027876 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000036 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000449 25 C 0.001121 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005175 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041524 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.218526 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041597 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004720 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.709520 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.550047 -0.000142 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000142 0.513802 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.582035 -0.000150 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000150 0.594642 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.519921 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000218 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006448 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006629 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000093 42 H 0.000000 -0.000021 -0.000098 -0.000001 -0.000000 0.000672 43 H -0.000000 0.000006 0.001235 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.027375 0.000011 -0.000000 -0.000000 0.000110 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.013096 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002981 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000215 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004635 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028155 9 N 0.004353 -0.000006 0.000001 -0.000003 0.017581 0.000004 10 N 0.000000 -0.000001 0.000564 0.000540 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000021 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004190 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364262 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.027892 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006960 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000049 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000088 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001733 21 C -0.000086 0.000000 0.000000 -0.000000 -0.000045 -0.000673 22 C 0.002143 -0.000002 -0.000000 0.000000 -0.000335 0.000065 23 C 0.355441 0.004959 0.000006 0.000001 0.000578 0.000000 24 C -0.005918 -0.012135 -0.000179 -0.000175 -0.013023 -0.000000 25 C -0.005996 -0.035495 0.002944 0.003162 -0.040834 -0.000000 26 C 0.002616 0.367120 -0.029600 0.000559 0.005042 0.000000 27 C 0.000096 -0.032951 0.374233 0.004430 0.000479 -0.000000 28 C 0.000000 0.003609 -0.040950 -0.041900 0.003778 0.000000 29 C 0.000003 0.000553 0.004339 0.374918 -0.036218 0.000000 30 C -0.000221 0.005008 0.000623 -0.030024 0.371801 0.000000 31 C 0.000000 -0.000218 -0.006448 -0.006629 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000098 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000093 0.000672 37 H 0.479095 0.002275 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002275 0.576110 -0.004999 0.000015 -0.000143 0.000000 39 H -0.000002 -0.004999 0.561776 -0.000146 0.000015 0.000000 40 H 0.000000 0.000015 -0.000146 0.563676 -0.004929 0.000000 41 H -0.000010 -0.000143 0.000015 -0.004929 0.562370 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.529607 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020198 43 1 S 0.001105 2 F -0.000000 3 F 0.000127 4 O -0.001466 5 H -0.000275 6 N 0.000106 7 N 0.002626 8 N -0.035802 9 N -0.000028 10 N 0.000000 11 C -0.000222 12 C -0.001000 13 C 0.378583 14 C -0.038041 15 C 0.005571 16 C 0.000008 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000021 21 C -0.002523 22 C 0.001247 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001235 34 H -0.000009 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020198 43 H 0.543451 Mulliken charges: 1 1 S 0.364171 2 F -0.301558 3 F -0.310759 4 O -0.566963 5 H 0.343117 6 N -0.498788 7 N -0.293926 8 N -0.270262 9 N -0.494465 10 N -0.525111 11 C 0.211464 12 C 0.292526 13 C -0.026299 14 C 0.185258 15 C 0.021286 16 C -0.200696 17 C 0.342422 18 C -0.181602 19 C -0.184333 20 C 0.291682 21 C -0.067262 22 C 0.090502 23 C -0.305065 24 C 0.291578 25 C 0.095953 26 C -0.129998 27 C -0.090666 28 C 0.099768 29 C -0.085504 30 C -0.112890 31 C 0.260238 32 H 0.131732 33 H 0.158083 34 H 0.121764 35 H 0.114411 36 H 0.173642 37 H 0.193588 38 H 0.126287 39 H 0.137823 40 H 0.136505 41 H 0.133883 42 H 0.163058 43 H 0.165409 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.364171 2 F -0.301558 3 F -0.310759 4 O -0.223846 6 N -0.498788 7 N -0.293926 8 N -0.270262 9 N -0.494465 10 N -0.525111 11 C 0.343196 12 C 0.450609 13 C 0.302168 14 C 0.185258 15 C 0.021286 16 C -0.078932 17 C 0.342422 18 C -0.067191 19 C -0.184333 20 C 0.291682 21 C 0.106379 22 C 0.090502 23 C -0.111477 24 C 0.291578 25 C 0.095953 26 C -0.003711 27 C 0.047156 28 C 0.099768 29 C 0.051001 30 C 0.020993 31 C 0.260238 Electronic spatial extent (au): = 102099.5418 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1600 Y= -9.1172 Z= 6.0134 Tot= 10.9229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.9141 YY= -313.0518 ZZ= -187.2920 XY= -9.3327 XZ= 37.1958 YZ= -38.6341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1719 YY= -84.9659 ZZ= 40.7940 XY= -9.3327 XZ= 37.1958 YZ= -38.6341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.5118 YYY= -5627.8579 ZZZ= -5250.5810 XYY= -536.5234 XXY= -1402.3027 XXZ= -1155.7010 XZZ= 57.5205 YZZ= -2358.6534 YYZ= -2062.1585 XYZ= 191.3187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7897.6003 YYYY= -80782.6689 ZZZZ= -112230.1435 XXXY= -8378.5470 XXXZ= -5456.0717 YYYX= -10286.3881 YYYZ= -38215.2903 ZZZX= -1016.1962 ZZZY= -52630.7273 XXYY= -12427.1271 XXZZ= -12475.2104 YYZZ= -36258.7439 XXYZ= -9028.3066 YYXZ= -969.3930 ZZXY= -15.5660 N-N= 2.786758113427D+03 E-N=-9.679345453771D+03 KE= 1.741325284502D+03 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001443205 0.001762865 0.004751645 2 9 -0.001939245 -0.002897637 -0.003091178 3 9 0.003112572 0.002810681 0.002860667 4 8 -0.002479325 0.001983017 -0.000092533 5 1 0.002677769 -0.000805297 -0.000149429 6 7 0.000422325 0.001467875 -0.002414875 7 7 -0.000041636 -0.001897714 -0.000215340 8 7 -0.000291612 -0.002217339 -0.001859339 9 7 -0.000547067 0.000150395 0.002456231 10 7 -0.000287993 0.000449215 0.001049705 11 6 0.000930585 0.001430452 -0.003253829 12 6 -0.001525110 0.000670571 0.005639829 13 6 0.000749645 0.000642367 0.004146687 14 6 -0.001946910 -0.004581699 -0.001608746 15 6 0.002639664 0.000679669 0.002656791 16 6 0.000524406 -0.001373249 -0.001600116 17 6 0.001113140 0.003587060 0.003385380 18 6 -0.000852999 -0.006441777 0.000261192 19 6 0.003004931 0.013849275 0.002436192 20 6 -0.006918067 -0.008958605 -0.007025173 21 6 0.000145788 0.000042950 0.002045323 22 6 0.000512823 -0.003142614 -0.002026729 23 6 0.001940355 -0.003626997 -0.006004066 24 6 -0.000019353 0.005729827 -0.000770054 25 6 -0.000301053 0.000301477 0.000741271 26 6 0.000313051 -0.001992023 -0.000405064 27 6 -0.000285591 -0.000806179 0.001520900 28 6 0.000343074 -0.000722314 -0.001152151 29 6 -0.000194205 0.002262682 0.000026654 30 6 0.000013495 0.000411401 -0.000144879 31 6 0.000455015 -0.000592694 -0.001723992 32 1 0.000050227 0.000040264 -0.000000677 33 1 0.000121236 0.000653155 0.000241132 34 1 -0.000363744 0.000288510 0.000913278 35 1 0.000160608 0.000006440 -0.000529532 36 1 0.000314992 0.000046774 -0.000016803 37 1 0.000250701 0.000008099 -0.000451166 38 1 -0.000248664 0.000807405 0.000455842 39 1 0.000197521 -0.000081906 -0.000810603 40 1 0.000174720 -0.000406355 -0.000530712 41 1 -0.000263812 0.000242053 0.000839893 42 1 0.000106442 -0.000615302 0.000324640 43 1 -0.000325493 0.000835221 -0.000876263 ------------------------------------------------------------------- Cartesian Forces: Max 0.013849275 RMS 0.002516691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008432771 RMS 0.001326683 Search for a local minimum. Step number 1 out of a maximum of 236 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 0.00230 0.00995 0.01077 0.01079 Eigenvalues --- 0.01329 0.01370 0.01399 0.01485 0.01608 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02096 0.02123 0.02129 0.02130 0.02143 Eigenvalues --- 0.02153 0.02163 0.02166 0.02166 0.02222 Eigenvalues --- 0.02245 0.02253 0.02272 0.02386 0.02420 Eigenvalues --- 0.02449 0.02485 0.04218 0.05486 0.05696 Eigenvalues --- 0.06848 0.07529 0.09511 0.12886 0.15955 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.17689 0.22000 0.22000 0.22077 Eigenvalues --- 0.22965 0.23134 0.23326 0.23484 0.23648 Eigenvalues --- 0.23969 0.24000 0.24943 0.24955 0.24982 Eigenvalues --- 0.24982 0.24988 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25452 0.26253 0.27029 Eigenvalues --- 0.33859 0.34260 0.34332 0.34996 0.34998 Eigenvalues --- 0.35013 0.35343 0.35386 0.35400 0.35518 Eigenvalues --- 0.35527 0.35624 0.35803 0.35869 0.35937 Eigenvalues --- 0.38706 0.40532 0.41152 0.41816 0.41862 Eigenvalues --- 0.42115 0.43504 0.44067 0.44758 0.44783 Eigenvalues --- 0.45528 0.45795 0.46082 0.46310 0.47550 Eigenvalues --- 0.47640 0.49157 0.49960 0.51076 0.51231 Eigenvalues --- 0.52478 0.52948 0.52998 0.55029 0.55289 Eigenvalues --- 0.57563 0.61161 1.25595 RFO step: Lambda=-1.48558150D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03538016 RMS(Int)= 0.00057605 Iteration 2 RMS(Cart)= 0.00089801 RMS(Int)= 0.00001962 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00185 0.00000 -0.00701 -0.00701 3.38765 R2 3.23247 -0.00546 0.00000 -0.01582 -0.01583 3.21664 R3 2.54876 0.00458 0.00000 0.00825 0.00825 2.55702 R4 2.58643 0.00507 0.00000 0.00986 0.00986 2.59629 R5 1.83702 -0.00249 0.00000 -0.00469 -0.00469 1.83233 R6 2.69158 -0.00117 0.00000 -0.00279 -0.00279 2.68879 R7 2.57972 0.00004 0.00000 0.00046 0.00046 2.58018 R8 2.49462 0.00432 0.00000 0.00710 0.00710 2.50172 R9 2.57790 0.00112 0.00000 0.00178 0.00178 2.57968 R10 2.50041 0.00044 0.00000 0.00080 0.00080 2.50121 R11 2.56245 -0.00312 0.00000 -0.00606 -0.00606 2.55639 R12 2.73351 0.00162 0.00000 0.00418 0.00418 2.73768 R13 2.53464 0.00124 0.00000 0.00224 0.00225 2.53689 R14 2.55185 -0.00290 0.00000 -0.00519 -0.00519 2.54667 R15 2.19851 0.00118 0.00000 0.00094 0.00094 2.19944 R16 2.04391 0.00003 0.00000 0.00008 0.00008 2.04399 R17 2.04180 -0.00044 0.00000 -0.00123 -0.00123 2.04058 R18 2.94313 -0.00002 0.00000 -0.00007 -0.00007 2.94306 R19 2.05653 -0.00053 0.00000 -0.00150 -0.00150 2.05504 R20 2.06773 -0.00120 0.00000 -0.00349 -0.00349 2.06424 R21 2.98072 0.00032 0.00000 0.00126 0.00126 2.98198 R22 2.80193 -0.00010 0.00000 -0.00029 -0.00029 2.80164 R23 2.64879 -0.00077 0.00000 -0.00196 -0.00199 2.64680 R24 2.64386 0.00086 0.00000 0.00198 0.00197 2.64583 R25 2.62879 -0.00048 0.00000 -0.00137 -0.00139 2.62740 R26 2.04673 -0.00033 0.00000 -0.00092 -0.00092 2.04581 R27 2.64931 0.00047 0.00000 0.00094 0.00095 2.65026 R28 2.59689 0.00523 0.00000 0.01063 0.01066 2.60755 R29 2.05678 0.00021 0.00000 0.00060 0.00060 2.05739 R30 2.57961 0.00193 0.00000 0.00401 0.00404 2.58365 R31 2.62325 -0.00232 0.00000 -0.00486 -0.00486 2.61839 R32 2.04842 0.00004 0.00000 0.00012 0.00012 2.04854 R33 2.64031 0.00390 0.00000 0.00842 0.00841 2.64873 R34 2.04286 -0.00030 0.00000 -0.00083 -0.00083 2.04203 R35 2.78982 -0.00014 0.00000 -0.00040 -0.00040 2.78942 R36 2.65508 0.00044 0.00000 0.00098 0.00098 2.65606 R37 2.65602 0.00081 0.00000 0.00179 0.00179 2.65781 R38 2.62435 -0.00054 0.00000 -0.00112 -0.00112 2.62323 R39 2.05121 -0.00088 0.00000 -0.00248 -0.00248 2.04873 R40 2.65513 0.00054 0.00000 0.00122 0.00122 2.65636 R41 2.05031 -0.00059 0.00000 -0.00167 -0.00167 2.04864 R42 2.65548 0.00052 0.00000 0.00116 0.00116 2.65664 R43 2.70837 -0.00070 0.00000 -0.00172 -0.00172 2.70665 R44 2.62409 -0.00098 0.00000 -0.00208 -0.00208 2.62201 R45 2.05053 -0.00050 0.00000 -0.00140 -0.00140 2.04913 R46 2.04827 -0.00053 0.00000 -0.00148 -0.00148 2.04679 A1 1.54789 -0.00017 0.00000 -0.00116 -0.00119 1.54670 A2 1.89215 0.00234 0.00000 0.01446 0.01446 1.90661 A3 1.78737 0.00098 0.00000 0.00582 0.00582 1.79319 A4 1.78223 0.00209 0.00000 0.00778 0.00778 1.79002 A5 1.90994 -0.00016 0.00000 -0.00161 -0.00161 1.90833 A6 2.10594 0.00146 0.00000 0.00630 0.00630 2.11225 A7 2.26689 -0.00130 0.00000 -0.00466 -0.00466 2.26223 A8 1.96773 -0.00153 0.00000 -0.00575 -0.00575 1.96198 A9 2.01585 -0.00241 0.00000 -0.00977 -0.00977 2.00608 A10 2.14728 0.00124 0.00000 0.00507 0.00507 2.15235 A11 2.12003 0.00118 0.00000 0.00471 0.00471 2.12474 A12 1.92937 -0.00050 0.00000 -0.00222 -0.00223 1.92714 A13 2.21163 0.00078 0.00000 0.00439 0.00439 2.21602 A14 2.14218 -0.00028 0.00000 -0.00216 -0.00216 2.14002 A15 1.97658 -0.00175 0.00000 -0.00784 -0.00784 1.96874 A16 1.87219 0.00071 0.00000 0.00414 0.00415 1.87633 A17 1.90807 0.00028 0.00000 -0.00058 -0.00058 1.90749 A18 1.91521 0.00046 0.00000 0.00273 0.00274 1.91795 A19 1.87827 0.00074 0.00000 0.00354 0.00353 1.88179 A20 1.91326 -0.00044 0.00000 -0.00202 -0.00203 1.91124 A21 1.82967 -0.00004 0.00000 0.00020 0.00023 1.82990 A22 1.94179 0.00022 0.00000 0.00747 0.00746 1.94925 A23 1.94953 0.00082 0.00000 0.00868 0.00866 1.95819 A24 1.93193 0.00017 0.00000 -0.00261 -0.00265 1.92928 A25 1.94615 -0.00126 0.00000 -0.01277 -0.01279 1.93336 A26 1.86633 0.00008 0.00000 -0.00099 -0.00108 1.86525 A27 2.09704 -0.00067 0.00000 -0.00234 -0.00233 2.09471 A28 2.11632 0.00149 0.00000 0.00622 0.00622 2.12254 A29 2.06837 -0.00081 0.00000 -0.00390 -0.00392 2.06445 A30 2.08668 -0.00096 0.00000 -0.00581 -0.00589 2.08079 A31 2.12902 0.00003 0.00000 0.00054 0.00051 2.12953 A32 2.06507 0.00096 0.00000 0.00642 0.00639 2.07146 A33 2.06948 -0.00134 0.00000 -0.00438 -0.00444 2.06504 A34 2.08912 0.00024 0.00000 0.00188 0.00183 2.09095 A35 2.12267 0.00113 0.00000 0.00365 0.00359 2.12626 A36 2.03949 0.00325 0.00000 0.01493 0.01492 2.05440 A37 2.08319 -0.00174 0.00000 -0.00761 -0.00770 2.07549 A38 2.15802 -0.00147 0.00000 -0.00596 -0.00605 2.15197 A39 2.14886 -0.00843 0.00000 -0.03241 -0.03231 2.11655 A40 2.07200 -0.00248 0.00000 -0.01006 -0.01008 2.06192 A41 2.11403 -0.00335 0.00000 -0.01352 -0.01354 2.10049 A42 2.09611 0.00583 0.00000 0.02373 0.02376 2.11987 A43 2.23966 0.00022 0.00000 0.00103 0.00101 2.24067 A44 2.03987 -0.00022 0.00000 -0.00115 -0.00117 2.03870 A45 2.00363 -0.00000 0.00000 0.00021 0.00020 2.00382 A46 1.95904 0.00134 0.00000 0.00532 0.00530 1.96434 A47 2.19114 0.00012 0.00000 0.00036 0.00035 2.19149 A48 2.13221 -0.00147 0.00000 -0.00600 -0.00600 2.12621 A49 1.94897 0.00082 0.00000 0.00341 0.00338 1.95236 A50 2.10114 -0.00082 0.00000 -0.00427 -0.00427 2.09687 A51 2.23305 0.00000 0.00000 0.00082 0.00082 2.23387 A52 2.00107 -0.00046 0.00000 -0.00176 -0.00178 1.99929 A53 2.08952 0.00118 0.00000 0.00466 0.00466 2.09418 A54 2.19255 -0.00071 0.00000 -0.00285 -0.00285 2.18969 A55 2.12657 -0.00131 0.00000 -0.00529 -0.00529 2.12128 A56 2.08385 0.00038 0.00000 0.00144 0.00144 2.08529 A57 2.07276 0.00093 0.00000 0.00386 0.00386 2.07661 A58 2.10976 -0.00061 0.00000 -0.00248 -0.00248 2.10727 A59 2.10300 0.00069 0.00000 0.00364 0.00364 2.10665 A60 2.07041 -0.00008 0.00000 -0.00115 -0.00115 2.06926 A61 2.09361 -0.00065 0.00000 -0.00262 -0.00262 2.09099 A62 2.10078 -0.00028 0.00000 -0.00245 -0.00245 2.09833 A63 2.08880 0.00093 0.00000 0.00507 0.00507 2.09386 A64 2.08706 0.00147 0.00000 0.00609 0.00609 2.09315 A65 2.09619 -0.00054 0.00000 -0.00225 -0.00225 2.09395 A66 2.09993 -0.00093 0.00000 -0.00384 -0.00384 2.09609 A67 2.09535 -0.00103 0.00000 -0.00446 -0.00446 2.09089 A68 2.08790 0.00101 0.00000 0.00528 0.00528 2.09318 A69 2.09994 0.00002 0.00000 -0.00082 -0.00082 2.09912 A70 2.10783 -0.00011 0.00000 -0.00038 -0.00038 2.10745 A71 2.07426 0.00082 0.00000 0.00491 0.00491 2.07916 A72 2.10110 -0.00071 0.00000 -0.00453 -0.00453 2.09657 A73 3.14000 0.00010 0.00000 0.00567 0.00567 3.14567 A74 3.14136 0.00001 0.00000 0.00035 0.00035 3.14171 D1 -0.00398 -0.00012 0.00000 -0.00902 -0.00902 -0.01300 D2 3.09522 -0.00031 0.00000 -0.01759 -0.01763 3.07759 D3 -0.00325 0.00017 0.00000 0.01125 0.01123 0.00798 D4 3.13117 0.00009 0.00000 0.00507 0.00506 3.13624 D5 -2.92712 -0.00042 0.00000 -0.00054 -0.00054 -2.92767 D6 -0.83825 -0.00012 0.00000 0.00039 0.00037 -0.83788 D7 1.24596 0.00069 0.00000 0.01001 0.01003 1.25599 D8 0.00315 -0.00008 0.00000 -0.00305 -0.00304 0.00011 D9 3.13732 -0.00005 0.00000 -0.00178 -0.00178 3.13554 D10 -0.00523 0.00004 0.00000 0.00167 0.00167 -0.00355 D11 3.13253 0.00014 0.00000 0.00552 0.00553 3.13805 D12 -0.00348 -0.00005 0.00000 -0.00178 -0.00179 -0.00526 D13 -3.11721 -0.00004 0.00000 -0.00293 -0.00294 -3.12015 D14 0.00019 0.00008 0.00000 0.00303 0.00302 0.00321 D15 -3.13411 0.00005 0.00000 0.00178 0.00178 -3.13232 D16 0.00579 -0.00000 0.00000 0.00001 0.00001 0.00580 D17 -3.13214 -0.00010 0.00000 -0.00368 -0.00367 -3.13580 D18 3.11616 0.00005 0.00000 0.00153 0.00153 3.11768 D19 -0.02178 -0.00005 0.00000 -0.00215 -0.00215 -0.02392 D20 1.79749 -0.00003 0.00000 -0.00118 -0.00119 1.79630 D21 -0.31827 -0.00000 0.00000 -0.00258 -0.00257 -0.32085 D22 -2.39162 -0.00004 0.00000 -0.00222 -0.00221 -2.39383 D23 -1.30986 -0.00005 0.00000 -0.00270 -0.00271 -1.31257 D24 2.85756 -0.00003 0.00000 -0.00410 -0.00410 2.85346 D25 0.78421 -0.00006 0.00000 -0.00374 -0.00374 0.78048 D26 0.01041 0.00004 0.00000 0.00416 0.00413 0.01454 D27 -3.09044 0.00018 0.00000 0.01224 0.01221 -3.07822 D28 -0.01327 0.00011 0.00000 0.00475 0.00473 -0.00854 D29 3.13833 0.00006 0.00000 0.00055 0.00053 3.13886 D30 1.12870 -0.00007 0.00000 0.00132 0.00131 1.13001 D31 -0.96676 -0.00041 0.00000 -0.00632 -0.00631 -0.97307 D32 -3.04216 0.00020 0.00000 0.00493 0.00492 -3.03723 D33 -3.06315 -0.00000 0.00000 0.00334 0.00333 -3.05982 D34 1.12458 -0.00034 0.00000 -0.00431 -0.00430 1.12029 D35 -0.95081 0.00027 0.00000 0.00694 0.00693 -0.94388 D36 -0.98230 0.00016 0.00000 0.00453 0.00453 -0.97777 D37 -3.07776 -0.00017 0.00000 -0.00311 -0.00309 -3.08085 D38 1.13003 0.00043 0.00000 0.00814 0.00813 1.13817 D39 -0.06061 0.00056 0.00000 0.06402 0.06402 0.00341 D40 3.13974 0.00057 0.00000 0.06467 0.06467 -3.07878 D41 1.96639 0.00075 0.00000 0.06722 0.06722 2.03362 D42 -1.11644 0.00076 0.00000 0.06787 0.06787 -1.04857 D43 -2.19372 -0.00064 0.00000 0.04945 0.04945 -2.14427 D44 1.00663 -0.00063 0.00000 0.05011 0.05010 1.05673 D45 0.13199 -0.00026 0.00000 0.00359 0.00357 0.13557 D46 -2.99970 -0.00045 0.00000 -0.00828 -0.00829 -3.00799 D47 -1.90886 0.00008 0.00000 0.00602 0.00604 -1.90282 D48 1.24264 -0.00011 0.00000 -0.00585 -0.00583 1.23681 D49 2.26025 0.00057 0.00000 0.01744 0.01743 2.27768 D50 -0.87144 0.00038 0.00000 0.00557 0.00556 -0.86588 D51 -3.10567 -0.00011 0.00000 -0.00570 -0.00571 -3.11138 D52 -0.04007 0.00031 0.00000 0.01247 0.01246 -0.02761 D53 -0.02124 -0.00005 0.00000 -0.00600 -0.00600 -0.02723 D54 3.04436 0.00038 0.00000 0.01217 0.01217 3.05653 D55 0.05996 -0.00003 0.00000 -0.00207 -0.00208 0.05787 D56 -3.13017 0.00008 0.00000 0.00096 0.00095 -3.12923 D57 -3.02382 -0.00001 0.00000 -0.00147 -0.00149 -3.02531 D58 0.06924 0.00009 0.00000 0.00156 0.00154 0.07078 D59 -3.13339 -0.00028 0.00000 -0.01273 -0.01267 3.13712 D60 -0.05839 0.00023 0.00000 0.00738 0.00740 -0.05100 D61 0.08142 -0.00065 0.00000 -0.03001 -0.03000 0.05142 D62 -3.12677 -0.00014 0.00000 -0.00990 -0.00993 -3.13670 D63 -3.12137 0.00049 0.00000 0.01829 0.01833 -3.10303 D64 0.09330 -0.00003 0.00000 -0.00129 -0.00126 0.09204 D65 0.08756 0.00002 0.00000 -0.00181 -0.00179 0.08576 D66 -2.98096 -0.00050 0.00000 -0.02139 -0.02139 -3.00235 D67 -0.03866 -0.00009 0.00000 -0.00338 -0.00338 -0.04204 D68 3.02642 0.00045 0.00000 0.01710 0.01713 3.04354 D69 3.05255 0.00022 0.00000 0.00685 0.00682 3.05937 D70 -0.03932 0.00008 0.00000 0.00361 0.00360 -0.03572 D71 0.06472 0.00006 0.00000 0.00241 0.00240 0.06712 D72 -3.12323 -0.00008 0.00000 -0.00669 -0.00669 -3.12992 D73 -3.08660 0.00025 0.00000 0.01407 0.01406 -3.07254 D74 0.00863 0.00011 0.00000 0.00496 0.00497 0.01361 D75 0.01005 -0.00018 0.00000 -0.01173 -0.01173 -0.00168 D76 3.14095 -0.00011 0.00000 -0.00719 -0.00721 3.13374 D77 -3.12370 -0.00009 0.00000 -0.00494 -0.00494 -3.12864 D78 0.00719 -0.00002 0.00000 -0.00040 -0.00041 0.00678 D79 -3.07853 0.00000 0.00000 0.00012 0.00012 -3.07841 D80 0.06261 0.00001 0.00000 0.00026 0.00026 0.06287 D81 0.07425 -0.00006 0.00000 -0.00459 -0.00459 0.06966 D82 -3.06779 -0.00006 0.00000 -0.00445 -0.00445 -3.07224 D83 -3.13895 -0.00001 0.00000 -0.00044 -0.00044 -3.13939 D84 0.00897 -0.00003 0.00000 -0.00153 -0.00153 0.00744 D85 0.00309 -0.00001 0.00000 -0.00058 -0.00058 0.00251 D86 -3.13218 -0.00004 0.00000 -0.00167 -0.00167 -3.13384 D87 3.13910 0.00002 0.00000 0.00072 0.00072 3.13982 D88 -0.00195 0.00002 0.00000 0.00087 0.00088 -0.00107 D89 -0.00292 0.00002 0.00000 0.00085 0.00085 -0.00207 D90 3.13921 0.00002 0.00000 0.00101 0.00101 3.14022 D91 -0.00106 -0.00000 0.00000 -0.00003 -0.00003 -0.00110 D92 -3.14047 -0.00001 0.00000 -0.00034 -0.00034 -3.14081 D93 3.13431 0.00003 0.00000 0.00105 0.00105 3.13537 D94 -0.00509 0.00002 0.00000 0.00075 0.00075 -0.00435 D95 -0.00117 0.00001 0.00000 0.00038 0.00038 -0.00078 D96 3.14158 -0.00000 0.00000 -0.00012 -0.00012 3.14146 D97 3.13826 0.00001 0.00000 0.00068 0.00068 3.13893 D98 -0.00218 0.00000 0.00000 0.00017 0.00018 -0.00200 D99 0.00133 -0.00000 0.00000 -0.00011 -0.00011 0.00122 D100 -3.14080 -0.00001 0.00000 -0.00025 -0.00025 -3.14105 D101 -3.14143 0.00001 0.00000 0.00040 0.00040 -3.14103 D102 -0.00037 0.00001 0.00000 0.00026 0.00026 -0.00011 D103 0.00074 -0.00001 0.00000 -0.00052 -0.00052 0.00023 D104 -3.14140 -0.00002 0.00000 -0.00067 -0.00067 3.14111 D105 -3.14031 -0.00001 0.00000 -0.00038 -0.00038 -3.14069 D106 0.00073 -0.00001 0.00000 -0.00053 -0.00053 0.00020 Item Value Threshold Converged? Maximum Force 0.008433 0.000002 NO RMS Force 0.001327 0.000001 NO Maximum Displacement 0.183244 0.000006 NO RMS Displacement 0.035627 0.000004 NO Predicted change in Energy=-7.665993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179189 5.318595 7.734608 2 9 0 -0.391307 7.448552 1.414475 3 9 0 2.997561 10.169769 4.727861 4 8 0 2.672568 5.915454 5.008908 5 1 0 1.722242 5.724892 4.981620 6 7 0 5.238811 6.076556 1.647010 7 7 0 4.968750 8.143965 2.537544 8 7 0 4.756258 7.183370 3.483919 9 7 0 1.846279 7.708472 8.754022 10 7 0 -0.064098 9.170187 15.990069 11 6 0 5.255573 7.429117 1.461163 12 6 0 4.919127 5.961563 2.926530 13 6 0 4.381694 7.538722 4.837512 14 6 0 2.865983 7.320605 5.121297 15 6 0 1.987557 8.115292 4.078745 16 6 0 1.148576 7.422343 3.196882 17 6 0 0.409264 8.136762 2.260864 18 6 0 0.433134 9.538202 2.213105 19 6 0 1.299329 10.194492 3.063398 20 6 0 2.072250 9.507601 3.957841 21 6 0 2.504108 7.830011 6.465750 22 6 0 2.166625 7.105998 7.597903 23 6 0 1.765603 5.482478 9.377619 24 6 0 1.627210 6.826809 9.749415 25 6 0 1.266367 7.309887 11.096745 26 6 0 1.104160 6.424523 12.176246 27 6 0 0.762015 6.896800 13.435954 28 6 0 0.576106 8.275324 13.638570 29 6 0 0.738040 9.169984 12.566314 30 6 0 1.079631 8.687306 11.311119 31 6 0 0.222881 8.766562 14.936797 32 1 0 5.489423 7.895852 0.513851 33 1 0 4.795609 5.045814 3.485253 34 1 0 1.096022 6.341090 3.185011 35 1 0 -0.260512 10.054287 1.551418 36 1 0 2.500171 8.906182 6.596077 37 1 0 1.629986 4.604762 9.993181 38 1 0 1.248347 5.358178 12.044044 39 1 0 0.639730 6.206545 14.262909 40 1 0 0.595131 10.233441 12.722701 41 1 0 1.205292 9.371828 10.481193 42 1 0 4.638692 8.585191 4.984014 43 1 0 4.945624 6.922638 5.541539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.147605 0.000000 3 F 5.765773 5.465160 0.000000 4 O 2.833568 4.965649 4.275956 0.000000 5 H 2.820075 4.490280 4.631173 0.969627 0.000000 6 N 6.855264 5.799541 5.591890 4.232484 4.858966 7 N 6.540171 5.520424 3.575885 4.043062 4.729189 8 N 5.309145 5.554308 3.682252 2.876624 3.684496 9 N 2.619455 7.677454 4.857304 4.233621 4.263918 10 N 9.381883 14.680567 11.713678 11.775760 11.672490 11 C 7.298942 5.647106 4.825049 4.642153 5.270903 12 C 5.571201 5.718230 4.964494 3.063569 3.807818 13 C 4.262998 5.874253 2.974938 2.363364 3.222333 14 C 3.362904 4.936278 2.879208 1.422846 1.968236 15 C 4.606905 3.633437 2.379566 2.484700 2.568966 16 C 5.106748 2.355610 3.648423 2.806546 2.528976 17 C 6.405979 1.353115 4.113207 4.196248 3.865687 18 C 7.165249 2.384145 3.646802 5.094691 4.885469 19 C 6.809459 3.621792 2.378034 4.897036 4.882187 20 C 5.641204 4.096035 1.373899 3.790600 3.934402 21 C 2.832452 5.834750 2.956047 2.411700 2.691744 22 C 1.792668 6.700384 4.279519 2.894179 2.991634 23 C 1.702174 8.481119 6.716298 4.482822 4.402892 24 C 2.576594 8.598383 6.186214 4.939205 4.894397 25 C 4.012786 9.824126 7.192957 6.401844 6.333624 26 C 4.701799 10.913330 8.549285 7.354577 7.254941 27 C 6.083129 12.089274 9.567699 8.696457 8.589015 28 C 6.794769 12.290157 9.426192 9.188864 9.097315 29 C 6.344721 11.340294 8.218659 8.452737 8.388379 30 C 5.034746 10.081753 7.015371 7.066716 7.017935 31 C 8.221140 13.600279 10.671936 10.615685 10.516911 32 H 8.351002 5.966086 5.397958 5.662348 6.234234 33 H 4.997708 6.079915 5.570634 2.754106 3.485088 34 H 4.787231 2.563867 4.544780 2.448114 1.999914 35 H 8.161541 2.612606 4.551722 6.138984 5.868667 36 H 3.777574 6.110183 2.309606 3.390174 3.651336 37 H 2.431529 9.261045 7.782233 5.258124 5.136044 38 H 4.408999 10.956544 8.929596 7.199452 7.087799 39 H 6.765878 12.949436 10.591678 9.479120 9.356611 40 H 7.179556 11.687799 8.348245 9.080934 9.028939 41 H 4.992084 9.404972 6.078632 6.636666 6.619116 42 H 4.928039 6.271717 2.295606 3.315684 4.084971 43 H 3.877586 6.766984 3.873097 2.542617 3.484006 6 7 8 9 10 6 N 0.000000 7 N 2.267193 0.000000 8 N 2.198210 1.365108 0.000000 9 N 8.042515 6.970227 6.042987 0.000000 10 N 15.601755 14.399761 13.549430 7.625387 0.000000 11 C 1.365372 1.323583 2.097915 8.055254 15.569821 12 C 1.323855 2.217352 1.352783 6.815699 14.345168 13 C 3.612739 2.449655 1.448720 4.668639 12.116363 14 C 4.387328 3.431520 2.504592 3.793010 11.407740 15 C 4.543175 3.356134 2.981275 4.695070 12.132672 16 C 4.576382 3.943247 3.626964 5.608071 12.968853 17 C 5.286378 4.567879 4.615320 6.664049 13.776179 18 C 5.949621 4.756150 5.084250 6.937470 13.790845 19 C 5.872229 4.236252 4.603700 6.233992 13.038672 20 C 5.209522 3.502350 3.581976 5.127503 12.225070 21 C 5.811494 4.647991 3.792313 2.384051 9.955120 22 C 6.775781 5.876777 4.861795 1.342463 8.925550 23 C 8.495789 8.008139 6.824423 2.313100 7.789191 24 C 8.902556 8.056790 7.012454 1.347637 6.877333 25 C 10.324675 9.362864 8.375587 2.446123 5.401433 26 C 11.317298 10.525973 9.458870 3.729730 4.842390 27 C 12.636998 11.748505 10.727493 4.873903 3.517706 28 C 13.052698 11.939236 11.035532 5.078728 2.596187 29 C 12.208908 10.932879 10.128307 4.230577 3.516464 30 C 10.840194 9.612288 8.777498 2.843345 4.840853 31 C 14.457322 13.291064 12.418793 6.479328 1.163895 32 H 2.157937 2.104280 3.141093 9.011550 16.491781 33 H 2.153600 3.244483 2.137918 6.599108 14.035585 34 H 4.426978 4.320601 3.767773 5.783295 13.165074 35 H 6.787786 5.653932 6.094645 7.862501 14.467026 36 H 6.324571 4.811085 4.212308 2.553196 9.741266 37 H 9.211317 8.902798 7.667678 3.348927 7.725005 38 H 11.159668 10.581850 9.429343 4.087254 5.641368 39 H 13.428677 12.648249 11.579578 5.836042 3.501661 40 H 12.708832 11.279711 10.581730 4.867367 3.498683 41 H 10.255286 8.875405 8.146199 2.482084 5.656830 42 H 4.217699 2.507754 2.056504 4.772752 11.982976 43 H 3.996144 3.242863 2.082700 4.532497 11.803414 11 12 13 14 15 11 C 0.000000 12 C 2.101003 0.000000 13 C 3.489328 2.535373 0.000000 14 C 4.372471 3.298394 1.557399 0.000000 15 C 4.242935 3.815790 2.576830 1.577997 0.000000 16 C 4.458721 4.052657 3.627432 2.581319 1.400625 17 C 4.962559 5.051086 4.772522 3.857934 2.407522 18 C 5.316913 5.781475 5.145538 4.392502 2.814518 19 C 5.085894 5.571298 4.438645 3.866339 2.414054 20 C 4.548300 4.662906 3.159721 2.601268 1.400113 21 C 5.725134 4.674344 2.502266 1.482565 2.458862 22 C 6.877906 5.541456 3.565605 2.582389 3.665408 23 C 8.867896 7.196582 5.628911 4.765063 5.921068 24 C 9.067685 7.624771 5.676336 4.816416 5.826365 25 C 10.429401 9.050582 6.995399 6.185859 7.100782 26 C 11.535010 10.016265 8.114227 7.326615 8.319172 27 C 12.801212 11.340381 9.351328 8.587188 9.515463 28 C 13.072977 11.788262 9.616845 8.871244 9.664785 29 C 12.114582 10.986396 8.698943 7.960943 8.643639 30 C 10.772333 9.616275 7.357340 6.585804 7.311550 31 C 14.446781 13.197321 10.990854 10.267464 11.019779 32 H 1.081632 3.144476 4.477572 5.333096 5.001968 33 H 3.160481 1.079826 2.866099 3.402172 4.202272 34 H 4.632205 3.850583 3.867910 2.800253 2.177473 35 H 6.109570 6.743143 6.219048 5.476497 3.898832 36 H 6.011764 5.290341 2.915926 2.196098 2.687981 37 H 9.691088 7.911821 6.539184 5.713032 6.887106 38 H 11.504087 9.847221 8.155166 7.375113 8.461329 39 H 13.663287 12.119685 10.228152 9.474513 10.448787 40 H 12.506246 11.528697 9.152911 8.451197 9.007962 41 H 10.076698 9.082699 6.730597 5.974437 6.571314 42 H 3.758660 3.345939 1.087478 2.181862 2.840569 43 H 4.123355 2.786151 1.092351 2.158678 3.508897 16 17 18 19 20 16 C 0.000000 17 C 1.390362 0.000000 18 C 2.440601 1.402457 0.000000 19 C 2.779452 2.381287 1.379858 0.000000 20 C 2.404274 2.743074 2.394106 1.367207 0.000000 21 C 3.562184 4.707816 5.029099 4.314888 3.048018 22 C 4.528298 5.712685 6.157650 5.554524 4.361955 23 C 6.507327 7.715768 8.339942 7.892394 6.757932 24 C 6.596926 7.699205 8.097743 7.493438 6.397424 25 C 7.901541 8.915780 9.196669 8.535613 7.512878 26 C 9.034744 10.086101 10.459898 9.863811 8.830898 27 C 10.259835 11.249203 11.534189 10.897403 9.918045 28 C 10.492099 11.379773 11.495937 10.772211 9.872866 29 C 9.539866 10.362333 10.364241 9.574450 8.717793 30 C 8.212534 9.091733 9.160559 8.387180 7.465178 31 C 11.852824 12.692938 12.748803 12.007304 11.158261 32 H 5.125019 5.377556 5.581293 5.416717 5.112325 33 H 4.362556 5.503918 6.389921 6.237854 5.248578 34 H 1.082595 2.133101 3.406691 3.860677 3.402511 35 H 3.408843 2.151468 1.088723 2.176888 3.395809 36 H 3.947545 4.874215 4.886976 3.947352 2.739546 37 H 7.372936 8.588009 9.289826 8.909338 7.788373 38 H 9.085318 10.204665 10.713754 10.200222 9.125963 39 H 11.144238 12.158451 12.503616 11.906631 10.915288 40 H 9.947351 10.671487 10.533813 9.685017 8.918043 41 H 7.540882 8.350620 8.305733 7.463867 6.582110 42 H 4.089861 5.050217 5.125708 4.174920 2.913845 43 H 4.490512 5.728481 6.187262 5.490144 4.176890 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 3.812517 2.442136 0.000000 24 C 3.543702 2.235602 1.401646 0.000000 25 C 4.821685 3.618553 2.558135 1.476099 0.000000 26 C 6.045248 4.749154 3.026098 2.514941 1.405527 27 C 7.244965 6.008288 4.413340 3.787351 2.428356 28 C 7.440756 6.355056 5.231692 4.281185 2.805246 29 C 6.490871 5.566507 4.982104 3.770413 2.428729 30 C 5.122665 4.179720 3.805247 2.490022 1.406453 31 C 8.822685 7.771421 6.638499 5.713468 4.237543 32 H 6.658944 7.864391 9.912497 10.067531 11.409434 33 H 4.678258 5.298095 6.640150 7.242267 8.690016 34 H 3.868183 4.604877 6.287603 6.603748 7.972648 35 H 6.061450 7.151460 9.287411 9.010397 10.048699 36 H 1.084041 2.087000 4.471948 3.876776 4.932184 37 H 4.858919 3.504500 1.080598 2.235380 2.944108 38 H 6.229307 4.864800 2.718975 2.750589 2.169532 39 H 8.179685 6.896574 5.065365 4.661703 3.410958 40 H 6.969226 6.205969 5.927161 4.637969 3.411959 41 H 4.493096 3.790977 4.081528 2.681536 2.152727 42 H 2.705972 3.889928 6.097970 5.905080 7.096791 43 H 2.763783 3.461950 5.186724 5.359783 6.674369 26 27 28 29 30 26 C 0.000000 27 C 1.388154 0.000000 28 C 2.417167 1.405683 0.000000 29 C 2.797097 2.433971 1.405835 0.000000 30 C 2.422650 2.796733 2.416670 1.387507 0.000000 31 C 3.725915 2.457480 1.432298 2.459132 3.726372 32 H 12.546187 13.795914 14.019377 13.017716 11.689896 33 H 9.542589 10.895526 11.459660 10.767466 9.397507 34 H 8.991626 10.271426 10.643706 9.805083 8.458051 35 H 11.310371 12.339265 12.245974 11.095361 9.945671 36 H 6.264644 7.337760 7.327804 6.230444 4.929246 37 H 2.890294 4.226050 5.279446 5.315810 4.325161 38 H 1.084139 2.131029 3.391778 3.881113 3.413024 39 H 2.148807 1.084094 2.161873 3.416148 3.880818 40 H 3.881441 3.416103 2.161805 1.084353 2.148916 41 H 3.401476 3.879803 3.401062 2.146344 1.083115 42 H 8.299976 9.450639 9.565666 8.546832 7.260138 43 H 7.682728 8.934486 9.299697 8.491278 7.165753 31 32 33 34 35 31 C 0.000000 32 H 15.379076 0.000000 33 H 12.879895 4.175323 0.000000 34 H 12.031200 5.371625 3.931263 0.000000 35 H 13.455864 6.228735 7.374881 4.277457 0.000000 36 H 8.647147 6.851997 5.463397 4.492962 5.864137 37 H 6.613613 10.751010 7.250436 7.046356 10.224219 38 H 4.586576 12.544794 9.270035 8.914695 11.594192 39 H 2.679846 14.676849 11.609329 11.088108 13.311557 40 H 2.681889 13.359433 11.396752 10.313526 11.205435 41 H 4.602596 10.948981 8.974852 7.901367 9.074977 42 H 10.889912 4.602313 3.846829 4.563213 6.159801 43 H 10.675919 5.149806 2.788061 4.550919 7.268572 36 37 38 39 40 36 H 0.000000 37 H 5.549752 0.000000 38 H 6.620856 2.217955 0.000000 39 H 8.338441 4.666573 2.452245 0.000000 40 H 6.551818 6.340602 4.965426 4.311627 0.000000 41 H 4.121610 4.810763 4.307405 4.963895 2.477707 42 H 2.697230 7.070210 8.470660 10.380152 8.885629 43 H 3.320654 6.015241 7.641987 9.752734 9.025370 41 42 43 41 H 0.000000 42 H 6.528860 0.000000 43 H 6.662493 1.780204 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3092415 0.0577226 0.0546253 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.2956753069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.039385 0.015215 -0.008741 Rot= 0.999999 -0.000184 -0.000072 0.001374 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 Symmetry not 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2931 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2525 1732. Error on total polarization charges = 0.01019 SCF Done: E(RB3LYP) = -1754.75064010 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000123468 0.001648503 0.002297599 2 9 -0.001365302 -0.000968214 -0.001117141 3 9 0.001517204 0.001648973 0.002823366 4 8 -0.000111191 0.002066239 0.000797629 5 1 0.000498706 -0.000050710 0.000234037 6 7 0.000548844 -0.001007701 -0.001189442 7 7 0.000125072 0.001499365 0.001018822 8 7 0.000508482 0.000039398 -0.002792961 9 7 -0.000561675 -0.001042388 0.002414622 10 7 -0.000018738 -0.000130981 0.000096768 11 6 -0.000772526 -0.001523419 0.002056222 12 6 -0.000109044 0.000841779 0.000435452 13 6 0.000771798 0.000308044 0.001392987 14 6 -0.000978764 -0.002070116 -0.002375152 15 6 0.002305640 0.000336695 0.002305923 16 6 -0.000410903 -0.000248130 -0.000424682 17 6 0.001222546 0.002726853 0.000798466 18 6 -0.000574411 -0.005229305 -0.000149875 19 6 0.001606040 0.007378444 0.000839795 20 6 -0.004544949 -0.005950824 -0.003151836 21 6 -0.000176592 0.000110373 0.000481459 22 6 0.000322010 -0.001197063 -0.002659105 23 6 0.000140025 -0.002351973 -0.003041331 24 6 0.000267179 0.003765701 0.000179607 25 6 -0.000072253 -0.000089465 0.000253518 26 6 0.000137214 -0.000239415 -0.000538421 27 6 -0.000163625 0.000449130 0.000542415 28 6 0.000124135 -0.000688685 -0.000280429 29 6 -0.000147013 0.000328808 0.000398034 30 6 0.000203804 -0.000602498 -0.000480261 31 6 -0.000026128 0.000413272 0.000045307 32 1 -0.000096931 -0.000041126 0.000196244 33 1 0.000044478 -0.000019262 -0.000203660 34 1 -0.000399140 0.000137160 -0.000193404 35 1 -0.000108083 -0.000033993 -0.000222390 36 1 0.000294186 0.000463127 -0.000369298 37 1 0.000018276 -0.000015886 0.000082137 38 1 -0.000040760 0.000102492 0.000063395 39 1 0.000005308 0.000048255 -0.000042274 40 1 0.000017695 -0.000107805 -0.000013185 41 1 -0.000012417 0.000086538 -0.000005602 42 1 0.000056566 -0.000597589 -0.000181536 43 1 0.000078705 -0.000192605 -0.000321820 ------------------------------------------------------------------- Cartesian Forces: Max 0.007378444 RMS 0.001492488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004274335 RMS 0.000755453 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.90D-04 DEPred=-7.67D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3717D-01 Trust test= 1.03D+00 RLast= 1.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00373 0.00998 0.01077 0.01079 Eigenvalues --- 0.01313 0.01371 0.01440 0.01497 0.01605 Eigenvalues --- 0.01649 0.01655 0.01732 0.01759 0.01861 Eigenvalues --- 0.01951 0.01996 0.02021 0.02021 0.02085 Eigenvalues --- 0.02093 0.02119 0.02129 0.02129 0.02137 Eigenvalues --- 0.02146 0.02162 0.02166 0.02177 0.02201 Eigenvalues --- 0.02244 0.02251 0.02369 0.02398 0.02422 Eigenvalues --- 0.02458 0.02504 0.04234 0.05467 0.05587 Eigenvalues --- 0.06737 0.07503 0.09425 0.12333 0.12902 Eigenvalues --- 0.15983 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16507 0.17203 0.18367 0.22002 0.22009 Eigenvalues --- 0.22123 0.22969 0.23477 0.23535 0.23660 Eigenvalues --- 0.23828 0.24075 0.24561 0.24961 0.24974 Eigenvalues --- 0.24980 0.24987 0.24989 0.24999 0.24999 Eigenvalues --- 0.25000 0.25425 0.26198 0.26829 0.28258 Eigenvalues --- 0.33029 0.34263 0.34356 0.34995 0.34997 Eigenvalues --- 0.35016 0.35343 0.35384 0.35400 0.35519 Eigenvalues --- 0.35560 0.35622 0.35810 0.35875 0.35935 Eigenvalues --- 0.38612 0.40546 0.41132 0.41564 0.41888 Eigenvalues --- 0.42219 0.42866 0.43777 0.44778 0.44831 Eigenvalues --- 0.45731 0.45950 0.46076 0.46317 0.47206 Eigenvalues --- 0.47685 0.48191 0.50163 0.50541 0.51089 Eigenvalues --- 0.52438 0.52936 0.52985 0.54577 0.55250 Eigenvalues --- 0.58283 0.61740 1.25599 RFO step: Lambda=-2.17338622D-03 EMin= 2.29999961D-03 Quartic linear search produced a step of 0.06256. Iteration 1 RMS(Cart)= 0.10261743 RMS(Int)= 0.00585702 Iteration 2 RMS(Cart)= 0.01034045 RMS(Int)= 0.00009557 Iteration 3 RMS(Cart)= 0.00009310 RMS(Int)= 0.00008343 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38765 -0.00123 -0.00044 -0.01565 -0.01609 3.37156 R2 3.21664 -0.00211 -0.00099 -0.03062 -0.03162 3.18503 R3 2.55702 0.00200 0.00052 0.01643 0.01694 2.57396 R4 2.59629 0.00340 0.00062 0.02224 0.02285 2.61915 R5 1.83233 -0.00049 -0.00029 -0.00805 -0.00835 1.82398 R6 2.68879 -0.00212 -0.00017 -0.00992 -0.01009 2.67870 R7 2.58018 -0.00015 0.00003 0.00040 0.00043 2.58061 R8 2.50172 -0.00043 0.00044 0.00985 0.01029 2.51202 R9 2.57968 -0.00131 0.00011 -0.00024 -0.00013 2.57955 R10 2.50121 0.00024 0.00005 0.00164 0.00169 2.50290 R11 2.55639 -0.00015 -0.00038 -0.00938 -0.00976 2.54663 R12 2.73768 0.00056 0.00026 0.00787 0.00813 2.74581 R13 2.53689 0.00175 0.00014 0.00692 0.00707 2.54396 R14 2.54667 -0.00140 -0.00032 -0.01059 -0.01091 2.53576 R15 2.19944 0.00005 0.00006 0.00144 0.00150 2.20094 R16 2.04399 -0.00021 0.00000 -0.00055 -0.00055 2.04344 R17 2.04058 -0.00009 -0.00008 -0.00213 -0.00221 2.03837 R18 2.94306 0.00096 -0.00000 0.00390 0.00390 2.94695 R19 2.05504 -0.00059 -0.00009 -0.00412 -0.00422 2.05082 R20 2.06424 -0.00006 -0.00022 -0.00538 -0.00560 2.05864 R21 2.98198 -0.00068 0.00008 -0.00114 -0.00106 2.98092 R22 2.80164 -0.00024 -0.00002 -0.00122 -0.00124 2.80040 R23 2.64680 0.00053 -0.00012 -0.00184 -0.00206 2.64474 R24 2.64583 -0.00075 0.00012 0.00113 0.00135 2.64718 R25 2.62740 -0.00019 -0.00009 -0.00274 -0.00301 2.62439 R26 2.04581 -0.00012 -0.00006 -0.00174 -0.00180 2.04401 R27 2.65026 -0.00157 0.00006 -0.00255 -0.00258 2.64768 R28 2.60755 0.00302 0.00067 0.02290 0.02366 2.63122 R29 2.05739 0.00019 0.00004 0.00151 0.00154 2.05893 R30 2.58365 0.00161 0.00025 0.00973 0.01016 2.59380 R31 2.61839 -0.00077 -0.00030 -0.00910 -0.00940 2.60899 R32 2.04854 0.00041 0.00001 0.00150 0.00150 2.05004 R33 2.64873 0.00212 0.00053 0.01770 0.01822 2.66695 R34 2.04203 0.00006 -0.00005 -0.00105 -0.00110 2.04093 R35 2.78942 -0.00011 -0.00002 -0.00094 -0.00097 2.78846 R36 2.65606 -0.00003 0.00006 0.00139 0.00145 2.65751 R37 2.65781 -0.00038 0.00011 0.00169 0.00180 2.65961 R38 2.62323 0.00047 -0.00007 -0.00053 -0.00060 2.62263 R39 2.04873 -0.00011 -0.00016 -0.00406 -0.00422 2.04451 R40 2.65636 -0.00036 0.00008 0.00092 0.00100 2.65735 R41 2.04864 -0.00006 -0.00010 -0.00269 -0.00279 2.04585 R42 2.65664 -0.00003 0.00007 0.00166 0.00174 2.65838 R43 2.70665 0.00024 -0.00011 -0.00191 -0.00202 2.70463 R44 2.62201 0.00036 -0.00013 -0.00226 -0.00239 2.61962 R45 2.04913 -0.00011 -0.00009 -0.00243 -0.00252 2.04661 R46 2.04679 0.00006 -0.00009 -0.00202 -0.00211 2.04468 A1 1.54670 0.00069 -0.00007 0.00102 0.00092 1.54763 A2 1.90661 0.00024 0.00090 0.02307 0.02398 1.93059 A3 1.79319 -0.00154 0.00036 0.00158 0.00194 1.79514 A4 1.79002 -0.00166 0.00049 0.00361 0.00410 1.79412 A5 1.90833 0.00102 -0.00010 0.00190 0.00179 1.91012 A6 2.11225 -0.00019 0.00039 0.00871 0.00910 2.12134 A7 2.26223 -0.00082 -0.00029 -0.01044 -0.01074 2.25149 A8 1.96198 0.00022 -0.00036 -0.00708 -0.00741 1.95456 A9 2.00608 0.00182 -0.00061 -0.00538 -0.00599 2.00008 A10 2.15235 -0.00085 0.00032 0.00336 0.00367 2.15603 A11 2.12474 -0.00097 0.00029 0.00200 0.00229 2.12703 A12 1.92714 0.00036 -0.00014 -0.00169 -0.00183 1.92531 A13 2.21602 -0.00037 0.00027 0.00435 0.00462 2.22064 A14 2.14002 0.00001 -0.00014 -0.00267 -0.00281 2.13722 A15 1.96874 0.00001 -0.00049 -0.01189 -0.01239 1.95636 A16 1.87633 -0.00004 0.00026 0.00692 0.00722 1.88356 A17 1.90749 -0.00030 -0.00004 -0.00601 -0.00605 1.90144 A18 1.91795 0.00022 0.00017 0.00798 0.00816 1.92611 A19 1.88179 0.00008 0.00022 0.00486 0.00500 1.88679 A20 1.91124 0.00003 -0.00013 -0.00189 -0.00204 1.90920 A21 1.82990 -0.00088 0.00001 -0.00275 -0.00277 1.82713 A22 1.94925 0.00051 0.00047 0.01755 0.01800 1.96725 A23 1.95819 0.00046 0.00054 0.01208 0.01260 1.97079 A24 1.92928 0.00145 -0.00017 0.00798 0.00757 1.93684 A25 1.93336 -0.00003 -0.00080 -0.02157 -0.02237 1.91099 A26 1.86525 -0.00142 -0.00007 -0.01301 -0.01317 1.85209 A27 2.09471 0.00101 -0.00015 0.00172 0.00144 2.09615 A28 2.12254 -0.00021 0.00039 0.00893 0.00917 2.13172 A29 2.06445 -0.00079 -0.00024 -0.00913 -0.00949 2.05497 A30 2.08079 -0.00031 -0.00037 -0.01136 -0.01205 2.06874 A31 2.12953 0.00058 0.00003 0.00482 0.00490 2.13443 A32 2.07146 -0.00027 0.00040 0.00756 0.00802 2.07948 A33 2.06504 -0.00026 -0.00028 -0.00772 -0.00795 2.05709 A34 2.09095 -0.00038 0.00011 0.00107 0.00123 2.09218 A35 2.12626 0.00064 0.00022 0.00746 0.00738 2.13364 A36 2.05440 0.00176 0.00093 0.03119 0.03213 2.08654 A37 2.07549 -0.00102 -0.00048 -0.01742 -0.01798 2.05751 A38 2.15197 -0.00074 -0.00038 -0.01298 -0.01344 2.13853 A39 2.11655 -0.00427 -0.00202 -0.06626 -0.06781 2.04874 A40 2.06192 -0.00168 -0.00063 -0.02235 -0.02340 2.03852 A41 2.10049 -0.00130 -0.00085 -0.02574 -0.02701 2.07348 A42 2.11987 0.00301 0.00149 0.04980 0.05131 2.17119 A43 2.24067 -0.00035 0.00006 -0.00032 -0.00029 2.24038 A44 2.03870 -0.00032 -0.00007 -0.00435 -0.00445 2.03425 A45 2.00382 0.00067 0.00001 0.00466 0.00465 2.00847 A46 1.96434 -0.00044 0.00033 0.00610 0.00641 1.97075 A47 2.19149 -0.00023 0.00002 -0.00067 -0.00068 2.19081 A48 2.12621 0.00067 -0.00038 -0.00600 -0.00640 2.11981 A49 1.95236 0.00010 0.00021 0.00525 0.00544 1.95780 A50 2.09687 0.00000 -0.00027 -0.00598 -0.00625 2.09062 A51 2.23387 -0.00010 0.00005 0.00083 0.00088 2.23475 A52 1.99929 -0.00057 -0.00011 -0.00519 -0.00529 1.99400 A53 2.09418 0.00069 0.00029 0.01002 0.01030 2.10449 A54 2.18969 -0.00013 -0.00018 -0.00483 -0.00502 2.18468 A55 2.12128 0.00015 -0.00033 -0.00718 -0.00751 2.11377 A56 2.08529 -0.00021 0.00009 0.00118 0.00127 2.08656 A57 2.07661 0.00006 0.00024 0.00600 0.00624 2.08285 A58 2.10727 -0.00005 -0.00016 -0.00390 -0.00406 2.10321 A59 2.10665 0.00008 0.00023 0.00589 0.00612 2.11276 A60 2.06926 -0.00003 -0.00007 -0.00198 -0.00205 2.06721 A61 2.09099 -0.00004 -0.00016 -0.00404 -0.00420 2.08679 A62 2.09833 0.00003 -0.00015 -0.00347 -0.00362 2.09471 A63 2.09386 0.00001 0.00032 0.00750 0.00782 2.10168 A64 2.09315 0.00006 0.00038 0.00934 0.00972 2.10287 A65 2.09395 0.00008 -0.00014 -0.00297 -0.00311 2.09083 A66 2.09609 -0.00015 -0.00024 -0.00637 -0.00661 2.08948 A67 2.09089 -0.00003 -0.00028 -0.00680 -0.00708 2.08381 A68 2.09318 0.00001 0.00033 0.00790 0.00823 2.10141 A69 2.09912 0.00002 -0.00005 -0.00110 -0.00115 2.09797 A70 2.10745 -0.00000 -0.00002 -0.00060 -0.00062 2.10683 A71 2.07916 0.00007 0.00031 0.00775 0.00805 2.08722 A72 2.09657 -0.00007 -0.00028 -0.00715 -0.00743 2.08913 A73 3.14567 -0.00035 0.00035 -0.01363 -0.01327 3.13240 A74 3.14171 -0.00002 0.00002 -0.00071 -0.00069 3.14102 D1 -0.01300 0.00026 -0.00056 0.00603 0.00549 -0.00751 D2 3.07759 0.00023 -0.00110 -0.00670 -0.00784 3.06975 D3 0.00798 -0.00028 0.00070 -0.00489 -0.00419 0.00380 D4 3.13624 -0.00003 0.00032 0.00292 0.00321 3.13945 D5 -2.92767 -0.00074 -0.00003 -0.01816 -0.01819 -2.94586 D6 -0.83788 0.00074 0.00002 -0.00091 -0.00100 -0.83888 D7 1.25599 -0.00040 0.00063 0.00307 0.00381 1.25981 D8 0.00011 0.00014 -0.00019 0.00237 0.00219 0.00230 D9 3.13554 0.00003 -0.00011 -0.00153 -0.00164 3.13390 D10 -0.00355 -0.00006 0.00010 0.00021 0.00031 -0.00324 D11 3.13805 -0.00004 0.00035 0.00599 0.00635 -3.13878 D12 -0.00526 0.00012 -0.00011 0.00371 0.00361 -0.00165 D13 -3.12015 0.00007 -0.00018 -0.00183 -0.00206 -3.12220 D14 0.00321 -0.00017 0.00019 -0.00383 -0.00364 -0.00043 D15 -3.13232 -0.00005 0.00011 0.00000 0.00011 -3.13221 D16 0.00580 -0.00003 0.00000 -0.00257 -0.00256 0.00324 D17 -3.13580 -0.00005 -0.00023 -0.00805 -0.00826 3.13912 D18 3.11768 0.00004 0.00010 0.00401 0.00407 3.12175 D19 -0.02392 0.00002 -0.00013 -0.00148 -0.00163 -0.02555 D20 1.79630 0.00018 -0.00007 0.00568 0.00558 1.80188 D21 -0.32085 -0.00008 -0.00016 -0.00161 -0.00177 -0.32261 D22 -2.39383 0.00007 -0.00014 0.00001 -0.00010 -2.39393 D23 -1.31257 0.00009 -0.00017 -0.00141 -0.00161 -1.31418 D24 2.85346 -0.00017 -0.00026 -0.00869 -0.00895 2.84451 D25 0.78048 -0.00002 -0.00023 -0.00708 -0.00728 0.77319 D26 0.01454 -0.00015 0.00026 -0.00557 -0.00532 0.00922 D27 -3.07822 -0.00010 0.00076 0.00645 0.00722 -3.07100 D28 -0.00854 -0.00008 0.00030 0.00187 0.00216 -0.00638 D29 3.13886 0.00002 0.00003 0.00348 0.00351 -3.14081 D30 1.13001 0.00012 0.00008 -0.00366 -0.00362 1.12639 D31 -0.97307 -0.00074 -0.00039 -0.02716 -0.02757 -1.00064 D32 -3.03723 0.00012 0.00031 -0.00249 -0.00213 -3.03937 D33 -3.05982 0.00023 0.00021 0.00281 0.00296 -3.05686 D34 1.12029 -0.00063 -0.00027 -0.02069 -0.02098 1.09930 D35 -0.94388 0.00023 0.00043 0.00398 0.00445 -0.93943 D36 -0.97777 0.00044 0.00028 0.00798 0.00823 -0.96954 D37 -3.08085 -0.00042 -0.00019 -0.01552 -0.01571 -3.09656 D38 1.13817 0.00044 0.00051 0.00915 0.00972 1.14789 D39 0.00341 -0.00070 0.00400 -0.15474 -0.15077 -0.14736 D40 -3.07878 -0.00112 0.00405 -0.18506 -0.18116 3.02325 D41 2.03362 -0.00057 0.00421 -0.14234 -0.13801 1.89561 D42 -1.04857 -0.00098 0.00425 -0.17266 -0.16839 -1.21697 D43 -2.14427 -0.00064 0.00309 -0.17191 -0.16875 -2.31302 D44 1.05673 -0.00106 0.00313 -0.20223 -0.19913 0.85759 D45 0.13557 -0.00042 0.00022 -0.01288 -0.01271 0.12286 D46 -3.00799 -0.00038 -0.00052 -0.02540 -0.02594 -3.03393 D47 -1.90282 0.00041 0.00038 -0.00308 -0.00256 -1.90537 D48 1.23681 0.00045 -0.00036 -0.01560 -0.01579 1.22102 D49 2.27768 -0.00046 0.00109 0.00768 0.00863 2.28631 D50 -0.86588 -0.00042 0.00035 -0.00484 -0.00461 -0.87049 D51 -3.11138 0.00001 -0.00036 -0.01352 -0.01394 -3.12532 D52 -0.02761 -0.00006 0.00078 0.00750 0.00823 -0.01938 D53 -0.02723 0.00043 -0.00038 0.01640 0.01575 -0.01149 D54 3.05653 0.00036 0.00076 0.03742 0.03791 3.09445 D55 0.05787 -0.00072 -0.00013 -0.03104 -0.03129 0.02659 D56 -3.12923 0.00014 0.00006 0.01101 0.01092 -3.11831 D57 -3.02531 -0.00119 -0.00009 -0.06120 -0.06133 -3.08664 D58 0.07078 -0.00032 0.00010 -0.01914 -0.01912 0.05165 D59 3.13712 0.00003 -0.00079 -0.01854 -0.01939 3.11773 D60 -0.05100 -0.00009 0.00046 0.00181 0.00208 -0.04892 D61 0.05142 0.00006 -0.00188 -0.03880 -0.04077 0.01065 D62 -3.13670 -0.00006 -0.00062 -0.01845 -0.01930 3.12719 D63 -3.10303 -0.00028 0.00115 0.00731 0.00834 -3.09469 D64 0.09204 -0.00012 -0.00008 -0.00832 -0.00843 0.08360 D65 0.08576 -0.00017 -0.00011 -0.01311 -0.01332 0.07244 D66 -3.00235 -0.00001 -0.00134 -0.02873 -0.03009 -3.03245 D67 -0.04204 0.00024 -0.00021 0.00967 0.00946 -0.03258 D68 3.04354 0.00007 0.00107 0.02598 0.02699 3.07054 D69 3.05937 0.00086 0.00043 0.04957 0.04985 3.10922 D70 -0.03572 -0.00001 0.00023 0.00645 0.00671 -0.02901 D71 0.06712 0.00005 0.00015 0.00578 0.00589 0.07301 D72 -3.12992 -0.00001 -0.00042 -0.00772 -0.00813 -3.13805 D73 -3.07254 0.00001 0.00088 0.01809 0.01897 -3.05357 D74 0.01361 -0.00005 0.00031 0.00460 0.00494 0.01855 D75 -0.00168 0.00028 -0.00073 0.00296 0.00222 0.00054 D76 3.13374 0.00018 -0.00045 0.00130 0.00086 3.13459 D77 -3.12864 0.00000 -0.00031 -0.00554 -0.00587 -3.13450 D78 0.00678 -0.00010 -0.00003 -0.00720 -0.00723 -0.00045 D79 -3.07841 -0.00008 0.00001 -0.00551 -0.00551 -3.08392 D80 0.06287 -0.00007 0.00002 -0.00496 -0.00495 0.05792 D81 0.06966 0.00003 -0.00029 -0.00372 -0.00400 0.06566 D82 -3.07224 0.00004 -0.00028 -0.00317 -0.00344 -3.07568 D83 -3.13939 0.00000 -0.00003 -0.00050 -0.00053 -3.13992 D84 0.00744 -0.00000 -0.00010 -0.00216 -0.00225 0.00519 D85 0.00251 -0.00001 -0.00004 -0.00105 -0.00109 0.00142 D86 -3.13384 -0.00001 -0.00010 -0.00270 -0.00281 -3.13666 D87 3.13982 -0.00001 0.00004 0.00062 0.00066 3.14048 D88 -0.00107 -0.00000 0.00005 0.00112 0.00118 0.00010 D89 -0.00207 -0.00000 0.00005 0.00115 0.00121 -0.00087 D90 3.14022 0.00001 0.00006 0.00166 0.00172 -3.14124 D91 -0.00110 0.00001 -0.00000 0.00022 0.00022 -0.00088 D92 -3.14081 0.00000 -0.00002 -0.00037 -0.00039 -3.14120 D93 3.13537 0.00001 0.00007 0.00186 0.00192 3.13729 D94 -0.00435 0.00001 0.00005 0.00127 0.00131 -0.00303 D95 -0.00078 0.00000 0.00002 0.00053 0.00056 -0.00023 D96 3.14146 0.00000 -0.00001 -0.00015 -0.00016 3.14130 D97 3.13893 0.00000 0.00004 0.00112 0.00116 3.14009 D98 -0.00200 0.00000 0.00001 0.00043 0.00044 -0.00157 D99 0.00122 -0.00001 -0.00001 -0.00044 -0.00044 0.00078 D100 -3.14105 -0.00000 -0.00002 -0.00038 -0.00039 -3.14144 D101 -3.14103 -0.00001 0.00002 0.00026 0.00028 -3.14075 D102 -0.00011 -0.00000 0.00002 0.00032 0.00033 0.00022 D103 0.00023 0.00001 -0.00003 -0.00042 -0.00045 -0.00022 D104 3.14111 -0.00000 -0.00004 -0.00092 -0.00096 3.14015 D105 -3.14069 0.00000 -0.00002 -0.00048 -0.00050 -3.14120 D106 0.00020 -0.00001 -0.00003 -0.00098 -0.00102 -0.00082 Item Value Threshold Converged? Maximum Force 0.004274 0.000002 NO RMS Force 0.000755 0.000001 NO Maximum Displacement 0.688908 0.000006 NO RMS Displacement 0.107333 0.000004 NO Predicted change in Energy=-1.319975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.156935 5.329108 7.734553 2 9 0 -0.134437 7.510924 1.171857 3 9 0 2.633007 10.153802 5.067870 4 8 0 2.658889 5.892957 4.995947 5 1 0 1.719829 5.671529 4.968211 6 7 0 5.241846 6.018403 1.681469 7 7 0 4.967226 8.097000 2.535147 8 7 0 4.743023 7.153111 3.495427 9 7 0 1.839885 7.729454 8.736405 10 7 0 -0.006011 9.155060 15.998206 11 6 0 5.261516 7.367334 1.469678 12 6 0 4.909463 5.925426 2.965183 13 6 0 4.359015 7.520757 4.847703 14 6 0 2.838049 7.294668 5.107434 15 6 0 1.962470 8.104672 4.075179 16 6 0 1.262973 7.431098 3.067359 17 6 0 0.517921 8.177992 2.164183 18 6 0 0.398776 9.570411 2.264374 19 6 0 1.112888 10.251823 3.246434 20 6 0 1.879545 9.502749 4.103817 21 6 0 2.482293 7.817114 6.447785 22 6 0 2.144940 7.106730 7.582531 23 6 0 1.759211 5.504874 9.362938 24 6 0 1.627057 6.859604 9.735740 25 6 0 1.277939 7.339238 11.086824 26 6 0 1.119988 6.441983 12.158106 27 6 0 0.789535 6.906685 13.423392 28 6 0 0.613242 8.286157 13.631733 29 6 0 0.769683 9.194208 12.568751 30 6 0 1.099215 8.717374 11.309502 31 6 0 0.272055 8.770781 14.934481 32 1 0 5.505039 7.819047 0.517862 33 1 0 4.784916 5.023421 3.543438 34 1 0 1.309818 6.356825 2.950344 35 1 0 -0.285378 10.073746 1.581964 36 1 0 2.498070 8.895159 6.567953 37 1 0 1.631840 4.628861 9.981655 38 1 0 1.255281 5.377599 12.019167 39 1 0 0.670229 6.208970 14.242548 40 1 0 0.633726 10.256375 12.730774 41 1 0 1.219433 9.411294 10.488077 42 1 0 4.616214 8.564643 4.995733 43 1 0 4.917842 6.907035 5.553266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.285581 0.000000 3 F 5.533128 5.460996 0.000000 4 O 2.840748 5.004413 4.261530 0.000000 5 H 2.821518 4.608035 4.575433 0.965211 0.000000 6 N 6.828736 5.602834 5.947712 4.203947 4.829865 7 N 6.526314 5.313099 4.011695 4.030107 4.727398 8 N 5.290087 5.414483 3.991101 2.860622 3.674762 9 N 2.620284 7.821004 4.468182 4.246706 4.295201 10 N 9.359712 14.917785 11.288673 11.781032 11.695055 11 C 7.282956 5.406074 5.255516 4.624070 5.259186 12 C 5.538853 5.583077 5.242396 3.031525 3.774964 13 C 4.241036 5.805434 3.156027 2.358419 3.224821 14 C 3.350984 4.936721 2.866750 1.417505 1.975949 15 C 4.597020 3.630266 2.373603 2.494894 2.603184 16 C 5.196175 2.356280 3.645841 2.834415 2.630216 17 C 6.467730 1.362081 4.099855 4.221849 3.948356 18 C 7.141612 2.391526 3.632041 5.108156 4.925159 19 C 6.742875 3.656805 2.374447 4.944757 4.930718 20 C 5.538815 4.076749 1.385992 3.799193 3.930767 21 C 2.819894 5.897156 2.717902 2.416898 2.715515 22 C 1.784151 6.815840 3.980751 2.903068 3.012505 23 C 1.685443 8.643145 6.389339 4.475561 4.398062 24 C 2.574478 8.767393 5.801093 4.946182 4.914210 25 C 4.006367 10.016530 6.781282 6.410736 6.357197 26 C 4.677774 11.109180 8.144831 7.346167 7.255894 27 C 6.059820 12.301176 9.151879 8.691603 8.595414 28 C 6.775239 12.506340 8.994848 9.191783 9.116876 29 C 6.342944 11.555954 7.788197 8.474357 8.430911 30 C 5.037795 10.283446 6.585879 7.090197 7.062174 31 C 8.199808 13.826146 10.238986 10.618536 10.536980 32 H 8.336080 5.685626 5.865342 5.644789 6.224569 33 H 4.956327 6.001009 5.768485 2.717695 3.441625 34 H 4.966132 2.565314 4.544423 2.493924 2.170144 35 H 8.144375 2.599813 4.546969 6.148413 5.904832 36 H 3.767499 6.161498 1.962814 3.392680 3.681931 37 H 2.411542 9.436025 7.461406 5.245003 5.121476 38 H 4.378728 11.142107 8.545805 7.180623 7.072354 39 H 6.733383 13.159998 10.177863 9.463311 9.349001 40 H 7.180554 11.905299 7.920084 9.108691 9.080628 41 H 5.012489 9.603975 5.650500 6.679387 6.686191 42 H 4.900804 6.188783 2.542389 3.311952 4.093887 43 H 3.856226 6.714682 3.999697 2.538076 3.477938 6 7 8 9 10 6 N 0.000000 7 N 2.263791 0.000000 8 N 2.197005 1.365039 0.000000 9 N 8.017054 6.954923 6.018989 0.000000 10 N 15.567517 14.391196 13.523335 7.627152 0.000000 11 C 1.365598 1.324478 2.101996 8.040150 15.557022 12 C 1.329302 2.214498 1.347617 6.781138 14.298676 13 C 3.614069 2.459652 1.453023 4.638057 12.085451 14 C 4.375423 3.434209 2.499506 3.788773 11.408710 15 C 4.564721 3.376436 2.995506 4.677911 12.129996 16 C 4.443853 3.801075 3.517281 5.706131 13.106837 17 C 5.216541 4.465478 4.546875 6.718845 13.878377 18 C 6.034224 4.807805 5.121651 6.881359 13.746073 19 C 6.117128 4.472708 4.779319 6.085282 12.847666 20 C 5.414195 3.737731 3.753724 4.960547 12.047934 21 C 5.793813 4.643486 3.777329 2.378687 9.959533 22 C 6.752615 5.867028 4.843201 1.346205 8.924452 23 C 8.449700 7.976792 6.785831 2.312533 7.776030 24 C 8.868236 8.033456 6.981181 1.341866 6.866914 25 C 10.291641 9.344315 8.346901 2.447963 5.391420 26 C 11.266280 10.494839 9.416692 3.726107 4.834773 27 C 12.589078 11.722791 10.689025 4.873195 3.509665 28 C 13.014434 11.921710 11.003798 5.077284 2.595893 29 C 12.190935 10.931443 10.113294 4.240014 3.516304 30 C 10.823348 9.609145 8.762649 2.854016 4.837049 31 C 14.419318 13.275620 12.387831 6.477546 1.164690 32 H 2.159993 2.106168 3.144843 8.999213 16.486288 33 H 2.160024 3.239873 2.130643 6.554596 13.969420 34 H 4.145530 4.071515 3.566242 5.970225 13.409259 35 H 6.856086 5.692622 6.121787 7.822946 14.448185 36 H 6.299346 4.795551 4.185087 2.548384 9.760515 37 H 9.157295 8.865848 7.623807 3.347776 7.705058 38 H 11.098259 10.541362 9.379282 4.080381 5.629637 39 H 13.368497 12.613170 11.531680 5.830744 3.495580 40 H 12.699697 11.286847 10.573939 4.878026 3.506889 41 H 10.259038 8.889455 8.149369 2.506372 5.650566 42 H 4.226002 2.529106 2.063836 4.732671 11.948556 43 H 3.985657 3.244610 2.079859 4.503617 11.764129 11 12 13 14 15 11 C 0.000000 12 C 2.107030 0.000000 13 C 3.499871 2.528232 0.000000 14 C 4.371698 3.279454 1.559460 0.000000 15 C 4.268022 3.829618 2.584798 1.577434 0.000000 16 C 4.306390 3.946439 3.572554 2.580966 1.399535 17 C 4.862221 5.000130 4.731516 3.850452 2.396664 18 C 5.397345 5.841519 5.153461 4.383155 2.805805 19 C 5.356142 5.762881 4.534328 3.896700 2.453337 20 C 4.789198 4.824327 3.260281 2.607988 1.400827 21 C 5.719085 4.647382 2.483984 1.481909 2.445847 22 C 6.866435 5.509807 3.542997 2.577174 3.651124 23 C 8.833937 7.143684 5.586601 4.740946 5.895818 24 C 9.044051 7.582039 5.638584 4.803852 5.805571 25 C 10.409571 9.008212 6.960791 6.179728 7.086441 26 C 11.500044 9.956746 8.068274 7.306899 8.295060 27 C 12.771142 11.283209 9.309173 8.573336 9.497370 28 C 13.052443 11.739074 9.579971 8.865466 9.653035 29 C 12.112120 10.956790 8.677461 7.972305 8.645843 30 C 10.768913 9.588568 7.335737 6.596460 7.311364 31 C 14.427934 13.147840 10.954857 10.263240 11.010252 32 H 1.081343 3.151173 4.488861 5.334040 5.028507 33 H 3.165684 1.078658 2.849419 3.375639 4.212251 34 H 4.339288 3.625434 3.775224 2.805009 2.178572 35 H 6.172950 6.790305 6.225207 5.468822 3.891811 36 H 5.996940 5.254910 2.882942 2.193233 2.669393 37 H 9.650260 7.852055 6.492920 5.685023 6.861271 38 H 11.458651 9.778947 8.102851 7.345228 8.428761 39 H 13.622332 12.051160 10.177968 9.451375 10.423002 40 H 12.513004 11.506773 9.138063 8.470305 9.017467 41 H 10.091963 9.075325 6.726434 6.004277 6.586701 42 H 3.779288 3.342842 1.085247 2.187964 2.846288 43 H 4.123794 2.767996 1.089386 2.162075 3.514727 16 17 18 19 20 16 C 0.000000 17 C 1.388769 0.000000 18 C 2.443006 1.401093 0.000000 19 C 2.830386 2.413717 1.392380 0.000000 20 C 2.397112 2.714991 2.362372 1.372581 0.000000 21 C 3.614282 4.726335 4.991595 4.248733 2.949383 22 C 4.611926 5.757889 6.115685 5.455133 4.232351 23 C 6.602341 7.778717 8.292707 7.769355 6.607257 24 C 6.702721 7.765102 8.042292 7.340478 6.226438 25 C 8.020006 8.994146 9.142576 8.365531 7.335196 26 C 9.145517 10.161432 10.401593 9.691895 8.649670 27 C 10.380104 11.334010 11.479190 10.717507 9.735612 28 C 10.618817 11.468456 11.441685 10.581489 9.688385 29 C 9.676174 10.457108 10.317911 9.388393 8.542957 30 C 8.343515 9.179635 9.112224 8.207788 7.290242 31 C 11.983541 12.786413 12.695947 11.811474 10.973745 32 H 4.964430 5.264082 5.673756 5.714412 5.370115 33 H 4.292743 5.482783 6.445878 6.395951 5.368388 34 H 1.081642 2.135837 3.409939 3.911197 3.398813 35 H 3.404024 2.139662 1.089540 2.181129 3.372339 36 H 3.990376 4.881445 4.835679 3.846005 2.612223 37 H 7.469677 8.657368 9.246393 8.789210 7.639707 38 H 9.184323 10.271642 10.652195 10.036891 8.947589 39 H 11.257433 12.238756 12.443858 11.724126 10.728714 40 H 10.087603 10.769676 10.491486 9.496437 8.748966 41 H 7.680503 8.443954 8.266080 7.291037 6.418948 42 H 4.030853 4.996316 5.124321 4.263791 3.027361 43 H 4.451118 5.697414 6.191311 5.566575 4.250869 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.790438 2.425815 0.000000 24 C 3.529717 2.228359 1.411290 0.000000 25 C 4.816588 3.617433 2.562869 1.475588 0.000000 26 C 6.029479 4.735853 3.016578 2.509857 1.406293 27 C 7.235565 5.999400 4.403706 3.781856 2.425941 28 C 7.437907 6.350590 5.222202 4.271023 2.795539 29 C 6.503510 5.577750 4.986741 3.769804 2.428034 30 C 5.134166 4.192616 3.813773 2.491316 1.407405 31 C 8.821487 7.767106 6.627207 5.702240 4.226770 32 H 6.655899 7.855394 9.880385 10.046321 11.393049 33 H 4.641339 5.255847 6.576722 7.189454 8.635078 34 H 3.967271 4.766229 6.484531 6.811389 8.195637 35 H 6.035612 7.121548 9.251946 8.970629 10.013185 36 H 1.084837 2.086276 4.455546 3.864844 4.932526 37 H 4.834921 3.486961 1.080015 2.244262 2.948353 38 H 6.204602 4.844082 2.706603 2.747471 2.172051 39 H 8.162599 6.880158 5.048983 4.652973 3.406671 40 H 6.988787 6.221610 5.931762 4.636269 3.409878 41 H 4.523293 3.822273 4.100904 2.691336 2.157623 42 H 2.687169 3.863189 6.049557 5.857464 7.053162 43 H 2.749602 3.441915 5.143599 5.322087 6.637466 26 27 28 29 30 26 C 0.000000 27 C 1.387839 0.000000 28 C 2.414405 1.406211 0.000000 29 C 2.804655 2.442041 1.406755 0.000000 30 C 2.428573 2.800540 2.411405 1.386243 0.000000 31 C 3.721633 2.454798 1.431231 2.454303 3.718537 32 H 12.514802 13.770298 14.004338 13.020699 11.690927 33 H 9.468713 10.822349 11.393947 10.722586 9.356358 34 H 9.210112 10.500370 10.876562 10.042721 8.688617 35 H 11.270295 12.304679 12.214742 11.072318 9.918762 36 H 6.258354 7.339630 7.336242 6.251906 4.946786 37 H 2.878601 4.212305 5.266539 5.317779 4.331606 38 H 1.081906 2.127644 3.387077 3.886432 3.417906 39 H 2.145105 1.082616 2.165883 3.423906 3.883153 40 H 3.887671 3.424094 2.166542 1.083021 2.145977 41 H 3.408181 3.882519 3.393519 2.139768 1.081996 42 H 8.247962 9.403071 9.522701 8.517204 7.228851 43 H 7.633078 8.887171 9.257062 8.464952 7.140973 31 32 33 34 35 31 C 0.000000 32 H 15.366484 0.000000 33 H 12.812669 4.181891 0.000000 34 H 12.268809 5.065071 3.769089 0.000000 35 H 13.427515 6.304357 7.420313 4.269967 0.000000 36 H 8.658487 6.841307 5.419198 4.576262 5.830672 37 H 6.598106 10.711785 7.179708 7.247681 10.192022 38 H 4.580335 12.502046 9.188132 9.121700 11.548275 39 H 2.683317 14.640176 11.524198 11.311269 13.271777 40 H 2.682185 13.372565 11.358844 10.550848 11.188122 41 H 4.591110 10.968448 8.955116 8.133595 9.056608 42 H 10.848637 4.625717 3.831172 4.471055 6.160911 43 H 10.633159 5.150909 2.757732 4.482831 7.271369 36 37 38 39 40 36 H 0.000000 37 H 5.532180 0.000000 38 H 6.605565 2.203149 0.000000 39 H 8.334028 4.645068 2.444767 0.000000 40 H 6.580961 6.342145 4.969423 4.320680 0.000000 41 H 4.155560 4.826822 4.314652 4.965134 2.467165 42 H 2.658505 7.018282 8.413190 10.325870 8.863015 43 H 3.292039 5.966449 7.586924 9.697068 9.004907 41 42 43 41 H 0.000000 42 H 6.513124 0.000000 43 H 6.655967 1.774679 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3143466 0.0581304 0.0545862 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2789.8007118941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.10D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.018967 0.008207 -0.004755 Rot= 0.999999 -0.000514 0.000185 -0.001012 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 Symmetry not 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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 953 295. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2003 741. Error on total polarization charges = 0.01015 SCF Done: E(RB3LYP) = -1754.74858160 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000544906 -0.000481000 -0.002570247 2 9 -0.000088730 0.002015256 0.002529754 3 9 0.004657302 0.004910074 -0.003480751 4 8 0.003943635 0.000923524 0.000180925 5 1 -0.004710451 0.001029570 -0.001003778 6 7 -0.000354929 -0.002415974 0.001754118 7 7 -0.000754376 0.004189795 0.001494131 8 7 0.001309776 0.003700598 -0.000671120 9 7 -0.000564635 -0.002304205 0.001900331 10 7 0.000451574 -0.000240976 -0.001813797 11 6 -0.001407231 -0.003632684 0.006247171 12 6 0.002181622 -0.000466609 -0.006401475 13 6 -0.001066466 -0.000754119 -0.004864100 14 6 -0.001764488 0.004255667 -0.000439745 15 6 0.000260771 0.000656989 0.001556290 16 6 -0.000068194 -0.000558965 0.000379324 17 6 0.000084030 0.001453115 -0.002860470 18 6 0.000514524 -0.001312842 -0.001673272 19 6 -0.001639024 -0.003964557 -0.001239846 20 6 -0.000872851 -0.001809918 0.001201067 21 6 -0.000266934 -0.002699214 0.005111485 22 6 0.001916062 0.001864931 -0.003562691 23 6 -0.001174882 0.000072983 0.003530703 24 6 -0.000232159 -0.000115904 0.000825320 25 6 0.000227420 -0.000757408 -0.000639374 26 6 -0.000237990 0.002700338 -0.000323816 27 6 0.000107745 0.001983325 -0.001289581 28 6 -0.000270094 0.000699428 0.000897755 29 6 0.000169041 -0.003020024 0.000480366 30 6 0.000336014 -0.001494227 -0.000624485 31 6 -0.000810778 0.000176339 0.003416948 32 1 -0.000140161 -0.000027342 0.000115131 33 1 -0.000097533 -0.001061988 -0.000574194 34 1 0.000720535 -0.000828829 0.000139573 35 1 -0.000216064 0.000091882 -0.000118668 36 1 -0.001105098 -0.003137783 0.000560768 37 1 -0.000310925 -0.000001233 0.001012854 38 1 0.000309792 -0.001121139 -0.000576936 39 1 -0.000270672 0.000148496 0.001187050 40 1 -0.000233404 0.000473076 0.000784908 41 1 0.000344590 -0.000191046 -0.001312508 42 1 -0.000205188 0.002115237 -0.000470934 43 1 0.000783921 -0.001062640 0.001205816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006401475 RMS 0.001973002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012186084 RMS 0.002316388 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.06D-03 DEPred=-1.32D-03 R=-1.56D+00 Trust test=-1.56D+00 RLast= 4.56D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00827 0.01014 0.01077 0.01079 Eigenvalues --- 0.01358 0.01392 0.01459 0.01497 0.01601 Eigenvalues --- 0.01649 0.01666 0.01734 0.01758 0.01869 Eigenvalues --- 0.01961 0.02020 0.02021 0.02053 0.02085 Eigenvalues --- 0.02092 0.02128 0.02129 0.02134 0.02140 Eigenvalues --- 0.02160 0.02162 0.02165 0.02170 0.02237 Eigenvalues --- 0.02246 0.02261 0.02387 0.02399 0.02451 Eigenvalues --- 0.02489 0.03309 0.04332 0.05466 0.06615 Eigenvalues --- 0.06898 0.07321 0.09306 0.11510 0.12814 Eigenvalues --- 0.15993 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16081 Eigenvalues --- 0.16329 0.17014 0.19488 0.22001 0.22041 Eigenvalues --- 0.22138 0.22973 0.23483 0.23538 0.23662 Eigenvalues --- 0.23815 0.24073 0.24624 0.24967 0.24992 Eigenvalues --- 0.24993 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25423 0.26195 0.26689 0.27563 0.31024 Eigenvalues --- 0.33230 0.34351 0.34673 0.34994 0.34997 Eigenvalues --- 0.35121 0.35353 0.35386 0.35406 0.35541 Eigenvalues --- 0.35621 0.35807 0.35871 0.35932 0.36261 Eigenvalues --- 0.38627 0.40559 0.41101 0.41220 0.41928 Eigenvalues --- 0.42499 0.42961 0.43808 0.44777 0.44896 Eigenvalues --- 0.45722 0.45890 0.46075 0.46269 0.47105 Eigenvalues --- 0.47700 0.48050 0.50124 0.50500 0.51064 Eigenvalues --- 0.52460 0.52968 0.53263 0.54511 0.55340 Eigenvalues --- 0.58407 0.61952 1.25637 RFO step: Lambda=-6.07332967D-04 EMin= 2.29968740D-03 Quartic linear search produced a step of -0.71759. Iteration 1 RMS(Cart)= 0.08476239 RMS(Int)= 0.00359170 Iteration 2 RMS(Cart)= 0.00577764 RMS(Int)= 0.00004947 Iteration 3 RMS(Cart)= 0.00002384 RMS(Int)= 0.00004776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37156 0.00152 0.01155 -0.00631 0.00524 3.37680 R2 3.18503 0.00436 0.02269 -0.00973 0.01296 3.19798 R3 2.57396 -0.00279 -0.01216 0.00589 -0.00627 2.56769 R4 2.61915 0.00242 -0.01640 0.01259 -0.00381 2.61534 R5 1.82398 0.00437 0.00599 -0.00059 0.00540 1.82938 R6 2.67870 -0.00177 0.00724 -0.00788 -0.00064 2.67805 R7 2.58061 -0.00042 -0.00031 -0.00046 -0.00076 2.57984 R8 2.51202 -0.00577 -0.00739 -0.00051 -0.00790 2.50412 R9 2.57955 -0.00288 0.00009 -0.00352 -0.00342 2.57613 R10 2.50290 -0.00015 -0.00121 0.00064 -0.00057 2.50233 R11 2.54663 0.00413 0.00700 -0.00052 0.00648 2.55311 R12 2.74581 -0.00171 -0.00584 0.00205 -0.00379 2.74203 R13 2.54396 0.00195 -0.00508 0.00532 0.00025 2.54421 R14 2.53576 0.00084 0.00783 -0.00442 0.00340 2.53916 R15 2.20094 -0.00184 -0.00108 0.00001 -0.00107 2.19987 R16 2.04344 -0.00014 0.00039 -0.00072 -0.00033 2.04311 R17 2.03837 0.00059 0.00158 -0.00033 0.00126 2.03962 R18 2.94695 0.00070 -0.00280 0.00458 0.00178 2.94874 R19 2.05082 0.00192 0.00302 -0.00090 0.00213 2.05295 R20 2.05864 0.00178 0.00402 -0.00015 0.00387 2.06251 R21 2.98092 0.00080 0.00076 -0.00153 -0.00076 2.98015 R22 2.80040 0.00396 0.00089 0.00236 0.00325 2.80366 R23 2.64474 0.00173 0.00148 0.00139 0.00294 2.64767 R24 2.64718 0.00200 -0.00097 0.00053 -0.00047 2.64671 R25 2.62439 0.00077 0.00216 -0.00095 0.00129 2.62569 R26 2.04401 0.00084 0.00129 -0.00007 0.00122 2.04523 R27 2.64768 -0.00435 0.00185 -0.00639 -0.00452 2.64316 R28 2.63122 -0.00151 -0.01698 0.01020 -0.00685 2.62437 R29 2.05893 0.00025 -0.00111 0.00104 -0.00007 2.05886 R30 2.59380 0.00116 -0.00729 0.00603 -0.00134 2.59246 R31 2.60899 0.00184 0.00675 -0.00267 0.00408 2.61306 R32 2.05004 -0.00307 -0.00108 -0.00111 -0.00219 2.04786 R33 2.66695 -0.00102 -0.01308 0.00776 -0.00532 2.66163 R34 2.04093 0.00062 0.00079 0.00032 0.00111 2.04205 R35 2.78846 -0.00007 0.00069 -0.00055 0.00014 2.78860 R36 2.65751 -0.00078 -0.00104 -0.00016 -0.00120 2.65631 R37 2.65961 -0.00180 -0.00129 -0.00134 -0.00263 2.65698 R38 2.62263 0.00157 0.00043 0.00157 0.00200 2.62463 R39 2.04451 0.00122 0.00303 -0.00040 0.00263 2.04713 R40 2.65735 -0.00144 -0.00072 -0.00129 -0.00200 2.65535 R41 2.04585 0.00083 0.00201 -0.00022 0.00179 2.04764 R42 2.65838 -0.00080 -0.00125 -0.00010 -0.00134 2.65704 R43 2.70463 0.00152 0.00145 0.00099 0.00244 2.70707 R44 2.61962 0.00204 0.00171 0.00118 0.00290 2.62252 R45 2.04661 0.00061 0.00181 -0.00042 0.00138 2.04799 R46 2.04468 0.00091 0.00152 0.00029 0.00181 2.04649 A1 1.54763 0.00163 -0.00066 0.00412 0.00342 1.55105 A2 1.93059 -0.00367 -0.01721 0.00120 -0.01601 1.91458 A3 1.79514 -0.00258 -0.00140 -0.00807 -0.00946 1.78567 A4 1.79412 -0.00438 -0.00294 -0.00942 -0.01236 1.78176 A5 1.91012 0.00139 -0.00129 0.00536 0.00407 1.91420 A6 2.12134 -0.00267 -0.00653 -0.00121 -0.00773 2.11361 A7 2.25149 0.00128 0.00771 -0.00404 0.00368 2.25517 A8 1.95456 0.00301 0.00532 0.00247 0.00776 1.96232 A9 2.00008 0.00488 0.00430 0.01059 0.01490 2.01498 A10 2.15603 -0.00240 -0.00264 -0.00477 -0.00740 2.14862 A11 2.12703 -0.00248 -0.00165 -0.00586 -0.00750 2.11953 A12 1.92531 0.00069 0.00131 0.00153 0.00284 1.92815 A13 2.22064 -0.00138 -0.00332 -0.00254 -0.00585 2.21479 A14 2.13722 0.00070 0.00201 0.00101 0.00303 2.14024 A15 1.95636 0.00325 0.00889 0.00068 0.00957 1.96593 A16 1.88356 -0.00131 -0.00518 -0.00061 -0.00581 1.87775 A17 1.90144 -0.00066 0.00434 -0.00454 -0.00020 1.90124 A18 1.92611 -0.00138 -0.00585 0.00177 -0.00408 1.92202 A19 1.88679 -0.00067 -0.00359 0.00152 -0.00203 1.88477 A20 1.90920 0.00076 0.00146 0.00112 0.00259 1.91178 A21 1.82713 0.00437 0.00199 -0.00173 0.00035 1.82748 A22 1.96725 -0.00397 -0.01292 -0.00292 -0.01577 1.95148 A23 1.97079 -0.00534 -0.00905 -0.00973 -0.01869 1.95210 A24 1.93684 -0.00409 -0.00543 0.00749 0.00198 1.93883 A25 1.91099 -0.00005 0.01605 -0.00213 0.01379 1.92478 A26 1.85209 0.00867 0.00945 0.00897 0.01829 1.87038 A27 2.09615 -0.01029 -0.00103 -0.00813 -0.00915 2.08701 A28 2.13172 0.01219 -0.00658 0.01528 0.00872 2.14044 A29 2.05497 -0.00193 0.00681 -0.00699 -0.00004 2.05493 A30 2.06874 0.00235 0.00865 -0.00219 0.00670 2.07543 A31 2.13443 -0.00177 -0.00352 0.00192 -0.00165 2.13279 A32 2.07948 -0.00056 -0.00576 0.00062 -0.00519 2.07429 A33 2.05709 0.00121 0.00570 -0.00115 0.00445 2.06155 A34 2.09218 -0.00111 -0.00088 -0.00169 -0.00266 2.08951 A35 2.13364 -0.00011 -0.00530 0.00268 -0.00250 2.13114 A36 2.08654 -0.00152 -0.02306 0.01247 -0.01059 2.07595 A37 2.05751 0.00075 0.01290 -0.00754 0.00539 2.06289 A38 2.13853 0.00077 0.00964 -0.00487 0.00480 2.14333 A39 2.04874 0.00459 0.04866 -0.02549 0.02300 2.07175 A40 2.03852 0.00679 0.01679 -0.00450 0.01222 2.05074 A41 2.07348 -0.00339 0.01938 -0.01568 0.00364 2.07711 A42 2.17119 -0.00341 -0.03682 0.02013 -0.01687 2.15431 A43 2.24038 -0.00297 0.00020 -0.00514 -0.00493 2.23545 A44 2.03425 0.00268 0.00319 0.00096 0.00415 2.03840 A45 2.00847 0.00030 -0.00333 0.00419 0.00086 2.00933 A46 1.97075 -0.00327 -0.00460 -0.00314 -0.00775 1.96300 A47 2.19081 0.00102 0.00049 0.00016 0.00066 2.19147 A48 2.11981 0.00228 0.00459 0.00300 0.00761 2.12741 A49 1.95780 -0.00121 -0.00391 0.00006 -0.00389 1.95391 A50 2.09062 0.00148 0.00448 0.00085 0.00534 2.09596 A51 2.23475 -0.00027 -0.00063 -0.00082 -0.00145 2.23330 A52 1.99400 -0.00016 0.00380 -0.00339 0.00037 1.99437 A53 2.10449 -0.00060 -0.00739 0.00423 -0.00315 2.10134 A54 2.18468 0.00076 0.00360 -0.00089 0.00272 2.18740 A55 2.11377 0.00221 0.00539 0.00101 0.00640 2.12017 A56 2.08656 -0.00099 -0.00091 -0.00142 -0.00233 2.08423 A57 2.08285 -0.00122 -0.00448 0.00041 -0.00407 2.07879 A58 2.10321 0.00082 0.00291 -0.00027 0.00264 2.10585 A59 2.11276 -0.00087 -0.00439 0.00070 -0.00369 2.10908 A60 2.06721 0.00005 0.00147 -0.00043 0.00104 2.06825 A61 2.08679 0.00089 0.00301 -0.00020 0.00282 2.08960 A62 2.09471 0.00048 0.00260 0.00023 0.00283 2.09754 A63 2.10168 -0.00137 -0.00561 -0.00003 -0.00564 2.09604 A64 2.10287 -0.00208 -0.00698 0.00036 -0.00662 2.09625 A65 2.09083 0.00063 0.00223 0.00020 0.00243 2.09326 A66 2.08948 0.00144 0.00474 -0.00055 0.00419 2.09367 A67 2.08381 0.00151 0.00508 -0.00016 0.00492 2.08873 A68 2.10141 -0.00149 -0.00590 0.00003 -0.00587 2.09554 A69 2.09797 -0.00001 0.00083 0.00013 0.00095 2.09892 A70 2.10683 0.00008 0.00045 -0.00014 0.00031 2.10714 A71 2.08722 -0.00109 -0.00578 0.00065 -0.00513 2.08209 A72 2.08913 0.00100 0.00533 -0.00051 0.00482 2.09395 A73 3.13240 0.00086 0.00952 -0.00669 0.00284 3.13523 A74 3.14102 0.00002 0.00049 -0.00074 -0.00024 3.14078 D1 -0.00751 0.00004 -0.00394 0.01732 0.01336 0.00585 D2 3.06975 0.00052 0.00563 0.01784 0.02343 3.09318 D3 0.00380 -0.00008 0.00301 -0.01886 -0.01590 -0.01210 D4 3.13945 -0.00003 -0.00230 -0.00259 -0.00489 3.13456 D5 -2.94586 0.00198 0.01305 -0.00291 0.01016 -2.93570 D6 -0.83888 -0.00238 0.00072 0.00348 0.00416 -0.83472 D7 1.25981 0.00215 -0.00274 0.00596 0.00325 1.26306 D8 0.00230 -0.00001 -0.00157 0.00539 0.00383 0.00613 D9 3.13390 0.00011 0.00118 0.00127 0.00245 3.13635 D10 -0.00324 0.00000 -0.00022 -0.00142 -0.00162 -0.00486 D11 -3.13878 -0.00016 -0.00456 -0.00074 -0.00528 3.13913 D12 -0.00165 -0.00002 -0.00259 0.00559 0.00297 0.00132 D13 -3.12220 -0.00004 0.00148 0.00045 0.00195 -3.12026 D14 -0.00043 0.00003 0.00261 -0.00688 -0.00427 -0.00470 D15 -3.13221 -0.00009 -0.00008 -0.00284 -0.00291 -3.13513 D16 0.00324 0.00002 0.00184 -0.00265 -0.00082 0.00241 D17 3.13912 0.00017 0.00593 -0.00331 0.00262 -3.14145 D18 3.12175 -0.00002 -0.00292 0.00304 0.00013 3.12188 D19 -0.02555 0.00012 0.00117 0.00238 0.00357 -0.02199 D20 1.80188 -0.00054 -0.00400 0.00163 -0.00236 1.79952 D21 -0.32261 0.00002 0.00127 -0.00059 0.00068 -0.32194 D22 -2.39393 0.00022 0.00007 0.00095 0.00099 -2.39294 D23 -1.31418 -0.00054 0.00115 -0.00474 -0.00356 -1.31775 D24 2.84451 0.00001 0.00642 -0.00696 -0.00052 2.84399 D25 0.77319 0.00022 0.00523 -0.00542 -0.00021 0.77298 D26 0.00922 0.00003 0.00382 -0.01061 -0.00681 0.00241 D27 -3.07100 -0.00038 -0.00518 -0.01099 -0.01620 -3.08720 D28 -0.00638 -0.00011 -0.00155 -0.00401 -0.00557 -0.01195 D29 -3.14081 -0.00008 -0.00252 0.00286 0.00031 -3.14050 D30 1.12639 0.00027 0.00260 -0.00425 -0.00163 1.12476 D31 -1.00064 0.00460 0.01978 -0.00377 0.01602 -0.98462 D32 -3.03937 -0.00357 0.00153 -0.01787 -0.01637 -3.05574 D33 -3.05686 -0.00017 -0.00213 -0.00336 -0.00546 -3.06232 D34 1.09930 0.00416 0.01506 -0.00289 0.01219 1.11149 D35 -0.93943 -0.00401 -0.00319 -0.01698 -0.02020 -0.95963 D36 -0.96954 -0.00047 -0.00591 -0.00004 -0.00593 -0.97547 D37 -3.09656 0.00386 0.01127 0.00044 0.01172 -3.08485 D38 1.14789 -0.00430 -0.00698 -0.01365 -0.02067 1.12722 D39 -0.14736 0.00189 0.10819 -0.00532 0.10285 -0.04451 D40 3.02325 0.00339 0.13000 -0.01194 0.11812 3.14137 D41 1.89561 0.00212 0.09903 -0.00440 0.09453 1.99013 D42 -1.21697 0.00363 0.12084 -0.01101 0.10979 -1.10717 D43 -2.31302 0.00503 0.12109 0.00245 0.12355 -2.18946 D44 0.85759 0.00653 0.14290 -0.00417 0.13882 0.99642 D45 0.12286 0.00158 0.00912 -0.01114 -0.00200 0.12086 D46 -3.03393 0.00179 0.01861 -0.00982 0.00881 -3.02513 D47 -1.90537 -0.00060 0.00183 -0.00175 0.00010 -1.90527 D48 1.22102 -0.00039 0.01133 -0.00043 0.01091 1.23193 D49 2.28631 -0.00069 -0.00619 -0.01466 -0.02088 2.26543 D50 -0.87049 -0.00048 0.00331 -0.01334 -0.01008 -0.88056 D51 -3.12532 0.00015 0.01000 -0.00102 0.00896 -3.11636 D52 -0.01938 0.00065 -0.00591 0.01053 0.00461 -0.01478 D53 -0.01149 -0.00105 -0.01130 0.00568 -0.00541 -0.01690 D54 3.09445 -0.00055 -0.02721 0.01723 -0.00977 3.08468 D55 0.02659 0.00387 0.02245 0.01254 0.03506 0.06165 D56 -3.11831 -0.00099 -0.00784 -0.00293 -0.01075 -3.12905 D57 -3.08664 0.00548 0.04401 0.00610 0.05021 -3.03642 D58 0.05165 0.00062 0.01372 -0.00937 0.00440 0.05606 D59 3.11773 0.00125 0.01392 0.00984 0.02382 3.14155 D60 -0.04892 0.00044 -0.00149 0.00252 0.00112 -0.04780 D61 0.01065 0.00080 0.02926 -0.00138 0.02796 0.03861 D62 3.12719 -0.00002 0.01385 -0.00870 0.00526 3.13245 D63 -3.09469 -0.00043 -0.00599 -0.01389 -0.01979 -3.11448 D64 0.08360 -0.00061 0.00605 -0.01549 -0.00939 0.07422 D65 0.07244 0.00037 0.00956 -0.00644 0.00317 0.07561 D66 -3.03245 0.00020 0.02160 -0.00803 0.01357 -3.01888 D67 -0.03258 -0.00072 -0.00679 0.00276 -0.00401 -0.03658 D68 3.07054 -0.00054 -0.01937 0.00440 -0.01492 3.05561 D69 3.10922 -0.00477 -0.03577 -0.01070 -0.04630 3.06292 D70 -0.02901 0.00016 -0.00482 0.00503 0.00015 -0.02886 D71 0.07301 -0.00019 -0.00423 0.00071 -0.00352 0.06949 D72 -3.13805 0.00013 0.00584 0.00105 0.00689 -3.13116 D73 -3.05357 -0.00041 -0.01361 -0.00057 -0.01420 -3.06776 D74 0.01855 -0.00009 -0.00355 -0.00023 -0.00378 0.01477 D75 0.00054 0.00012 -0.00160 0.01762 0.01601 0.01656 D76 3.13459 0.00008 -0.00062 0.01040 0.00976 -3.13883 D77 -3.13450 0.00006 0.00421 -0.00032 0.00390 -3.13060 D78 -0.00045 0.00001 0.00519 -0.00754 -0.00235 -0.00280 D79 -3.08392 -0.00000 0.00395 -0.00680 -0.00285 -3.08677 D80 0.05792 -0.00002 0.00355 -0.00662 -0.00307 0.05485 D81 0.06566 0.00004 0.00287 0.00087 0.00374 0.06940 D82 -3.07568 0.00002 0.00247 0.00105 0.00352 -3.07216 D83 -3.13992 -0.00000 0.00038 -0.00016 0.00022 -3.13969 D84 0.00519 0.00003 0.00162 -0.00047 0.00115 0.00634 D85 0.00142 0.00002 0.00078 -0.00033 0.00045 0.00187 D86 -3.13666 0.00005 0.00202 -0.00065 0.00137 -3.13528 D87 3.14048 -0.00001 -0.00047 -0.00017 -0.00064 3.13984 D88 0.00010 -0.00001 -0.00084 0.00030 -0.00054 -0.00044 D89 -0.00087 -0.00003 -0.00087 0.00000 -0.00086 -0.00173 D90 -3.14124 -0.00002 -0.00124 0.00048 -0.00076 3.14118 D91 -0.00088 0.00001 -0.00016 0.00034 0.00018 -0.00070 D92 -3.14120 0.00001 0.00028 0.00007 0.00036 -3.14085 D93 3.13729 -0.00003 -0.00138 0.00065 -0.00073 3.13656 D94 -0.00303 -0.00002 -0.00094 0.00038 -0.00056 -0.00359 D95 -0.00023 -0.00002 -0.00040 -0.00002 -0.00041 -0.00064 D96 3.14130 -0.00000 0.00012 -0.00005 0.00007 3.14137 D97 3.14009 -0.00002 -0.00083 0.00025 -0.00058 3.13951 D98 -0.00157 -0.00001 -0.00031 0.00022 -0.00010 -0.00166 D99 0.00078 0.00000 0.00032 -0.00031 0.00000 0.00078 D100 -3.14144 0.00001 0.00028 -0.00004 0.00023 -3.14120 D101 -3.14075 -0.00001 -0.00020 -0.00028 -0.00048 -3.14123 D102 0.00022 -0.00001 -0.00024 -0.00001 -0.00025 -0.00003 D103 -0.00022 0.00002 0.00032 0.00032 0.00064 0.00041 D104 3.14015 0.00001 0.00069 -0.00016 0.00053 3.14068 D105 -3.14120 0.00002 0.00036 0.00005 0.00041 -3.14078 D106 -0.00082 0.00001 0.00073 -0.00043 0.00030 -0.00052 Item Value Threshold Converged? Maximum Force 0.012186 0.000002 NO RMS Force 0.002316 0.000001 NO Maximum Displacement 0.540629 0.000006 NO RMS Displacement 0.086274 0.000004 NO Predicted change in Energy=-8.715315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172646 5.352428 7.719585 2 9 0 -0.337754 7.419232 1.364395 3 9 0 2.876630 10.219126 4.781782 4 8 0 2.670199 5.944840 5.019604 5 1 0 1.723002 5.746205 4.996868 6 7 0 5.251743 6.023169 1.681647 7 7 0 4.981504 8.117067 2.526294 8 7 0 4.760637 7.176395 3.487930 9 7 0 1.862099 7.734799 8.755294 10 7 0 -0.042324 9.118442 16.012155 11 6 0 5.266985 7.371723 1.469692 12 6 0 4.924910 5.942262 2.963282 13 6 0 4.382738 7.557164 4.836138 14 6 0 2.862315 7.345598 5.116170 15 6 0 1.978515 8.131541 4.072995 16 6 0 1.180351 7.419976 3.167644 17 6 0 0.430486 8.125473 2.234608 18 6 0 0.403429 9.523632 2.206520 19 6 0 1.219441 10.229330 3.081027 20 6 0 1.991725 9.528433 3.972291 21 6 0 2.511036 7.859509 6.462891 22 6 0 2.172240 7.134696 7.590688 23 6 0 1.741434 5.503678 9.349018 24 6 0 1.628842 6.851843 9.740900 25 6 0 1.271887 7.320220 11.093966 26 6 0 1.086913 6.419734 12.157349 27 6 0 0.748903 6.879155 13.423728 28 6 0 0.590810 8.257644 13.645583 29 6 0 0.774950 9.167627 12.589655 30 6 0 1.112394 8.697353 11.328348 31 6 0 0.241967 8.736403 14.949890 32 1 0 5.504594 7.816550 0.513349 33 1 0 4.799618 5.041451 3.544471 34 1 0 1.156065 6.338159 3.146803 35 1 0 -0.293867 10.011431 1.526192 36 1 0 2.521115 8.935288 6.593129 37 1 0 1.592536 4.620919 9.954220 38 1 0 1.208418 5.353452 12.009663 39 1 0 0.608841 6.178200 14.238070 40 1 0 0.653203 10.230704 12.761595 41 1 0 1.254550 9.393868 10.511372 42 1 0 4.644971 8.603198 4.967495 43 1 0 4.944300 6.948083 5.546698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.138783 0.000000 3 F 5.728092 5.463534 0.000000 4 O 2.808631 4.958040 4.285872 0.000000 5 H 2.787549 4.498954 4.624300 0.968068 0.000000 6 N 6.810831 5.769932 5.732194 4.220481 4.849681 7 N 6.519446 5.489215 3.733145 4.034512 4.726791 8 N 5.285022 5.528287 3.805489 2.869265 3.680973 9 N 2.616262 7.717793 4.794785 4.220469 4.254366 10 N 9.373135 14.748947 11.655603 11.758643 11.654394 11 C 7.260417 5.605929 4.979101 4.623978 5.257670 12 C 5.526778 5.695043 5.078776 3.051588 3.798174 13 C 4.249663 5.861319 3.058980 2.359245 3.221739 14 C 3.350543 4.931701 2.892954 1.417165 1.967315 15 C 4.588984 3.634418 2.380547 2.481160 2.570730 16 C 5.097015 2.357191 3.649390 2.797397 2.538117 17 C 6.388261 1.358764 4.105496 4.186607 3.868022 18 C 7.136032 2.384749 3.637638 5.085218 4.878142 19 C 6.797719 3.642572 2.374647 4.921344 4.901268 20 C 5.613729 4.083665 1.383976 3.794645 3.927749 21 C 2.824756 5.856971 2.920202 2.402991 2.690033 22 C 1.786923 6.719208 4.230819 2.876489 2.976177 23 C 1.692298 8.470334 6.662115 4.449837 4.358942 24 C 2.574817 8.622949 6.122780 4.919117 4.872078 25 C 4.008743 9.862317 7.128993 6.383167 6.313132 26 C 4.691664 10.932361 8.487488 7.326644 7.220162 27 C 6.074141 12.120232 9.506097 8.671426 8.558296 28 C 6.786747 12.344745 9.361589 9.169538 9.076864 29 C 6.342466 11.414966 8.153870 8.442985 8.381847 30 C 5.033471 10.149723 6.948803 7.057148 7.012116 31 C 8.213167 13.661503 10.608032 10.597155 10.497495 32 H 8.312858 5.917361 5.558605 5.642998 6.220025 33 H 4.942597 6.066231 5.660136 2.743457 3.474436 34 H 4.787007 2.564603 4.549221 2.440223 2.023504 35 H 8.133148 2.597614 4.549072 6.125910 5.857089 36 H 3.771898 6.149083 2.248469 3.382452 3.654488 37 H 2.421824 9.238055 7.729356 5.221548 5.085139 38 H 4.397102 10.953530 8.871301 7.165714 7.042610 39 H 6.754112 12.967949 10.530591 9.449008 9.318143 40 H 7.178311 11.780600 8.283790 9.076085 9.030293 41 H 4.997020 9.492197 6.011689 6.637723 6.628322 42 H 4.924824 6.261921 2.402654 3.311994 4.086707 43 H 3.866474 6.753793 3.944627 2.540838 3.481894 6 7 8 9 10 6 N 0.000000 7 N 2.273954 0.000000 8 N 2.198584 1.363228 0.000000 9 N 8.028440 6.976909 6.038084 0.000000 10 N 15.587537 14.426019 13.553456 7.629110 0.000000 11 C 1.365194 1.324178 2.089935 8.050160 15.579571 12 C 1.325124 2.218995 1.351046 6.792747 14.319029 13 C 3.613741 2.450998 1.451019 4.663149 12.121143 14 C 4.387953 3.434178 2.506675 3.794092 11.415007 15 C 4.569222 3.377933 2.999134 4.700520 12.149128 16 C 4.553623 3.917400 3.602827 5.637883 13.013884 17 C 5.288664 4.560363 4.606710 6.687413 13.821372 18 C 6.002906 4.799943 5.112416 6.943636 13.818771 19 C 5.992455 4.350000 4.693192 6.231613 13.039946 20 C 5.306755 3.608551 3.665183 5.109897 12.217355 21 C 5.808951 4.654712 3.791799 2.385746 9.964587 22 C 6.755412 5.874104 4.851202 1.346335 8.930881 23 C 8.448711 7.992335 6.801906 2.311919 7.787535 24 C 8.874890 8.055536 7.000936 1.343666 6.874511 25 C 10.301133 9.370231 8.369220 2.447369 5.399012 26 C 11.280221 10.526442 9.446036 3.728845 4.839186 27 C 12.604949 11.755909 10.719256 4.874998 3.512890 28 C 13.032764 11.955607 11.033334 5.079809 2.596631 29 C 12.203029 10.957646 10.133711 4.235234 3.519071 30 C 10.832558 9.632388 8.780384 2.847661 4.842389 31 C 14.439728 13.311368 12.418878 6.480822 1.164123 32 H 2.155243 2.101400 3.132316 9.011333 16.512910 33 H 2.153671 3.244870 2.136048 6.560170 13.982467 34 H 4.361248 4.264215 3.716444 5.822737 13.216784 35 H 6.832583 5.693712 6.118321 7.879794 14.515640 36 H 6.329251 4.823084 4.213244 2.559381 9.763340 37 H 9.153773 8.881567 7.640696 3.347587 7.720042 38 H 11.111476 10.573931 9.410702 4.085221 5.635551 39 H 13.388216 12.650892 11.567165 5.835622 3.495199 40 H 12.712795 11.312074 10.592482 4.872516 3.505285 41 H 10.261735 8.904037 8.157118 2.491071 5.658299 42 H 4.221554 2.511780 2.058703 4.779740 12.009193 43 H 3.986051 3.238942 2.079515 4.518183 11.794180 11 12 13 14 15 11 C 0.000000 12 C 2.095516 0.000000 13 C 3.485576 2.531689 0.000000 14 C 4.368057 3.295236 1.560405 0.000000 15 C 4.262457 3.834794 2.587002 1.577030 0.000000 16 C 4.425601 4.030772 3.613581 2.575129 1.401089 17 C 4.954287 5.049478 4.765630 3.850376 2.403351 18 C 5.369154 5.817448 5.159146 4.388168 2.811146 19 C 5.210080 5.667744 4.497480 3.893167 2.441498 20 C 4.652068 4.741551 3.216998 2.613647 1.400580 21 C 5.724092 4.663678 2.498200 1.483630 2.463571 22 C 6.862960 5.514705 3.557011 2.577581 3.661338 23 C 8.831924 7.148741 5.617773 4.750373 5.899007 24 C 9.050925 7.591278 5.669048 4.811796 5.821086 25 C 10.420659 9.019499 6.992421 6.185803 7.102930 26 C 11.515437 9.974420 8.109028 7.320347 8.311559 27 C 12.788850 11.302112 9.349394 8.584847 9.514023 28 C 13.073018 11.758272 9.616429 8.873694 9.673472 29 C 12.126716 10.967780 8.702112 7.970562 8.663461 30 C 10.780122 9.596882 7.358259 6.593984 7.328742 31 C 14.450913 13.168749 10.992023 10.271446 11.031242 32 H 1.081167 3.138657 4.473517 5.328170 5.020312 33 H 3.154886 1.079323 2.858497 3.395950 4.217418 34 H 4.558577 3.794023 3.840735 2.793677 2.179558 35 H 6.155837 6.771927 6.232960 5.473215 3.896654 36 H 6.019481 5.283202 2.907212 2.196574 2.700278 37 H 9.646539 7.856455 6.526985 5.695871 6.860194 38 H 11.473290 9.797756 8.148136 7.363713 8.444023 39 H 13.643837 12.074972 10.224488 9.468369 10.441278 40 H 12.528681 11.517167 9.158063 8.465018 9.036300 41 H 10.096568 9.075174 6.735527 5.990703 6.600780 42 H 3.760061 3.343025 1.086373 2.186669 2.851768 43 H 4.111639 2.772379 1.091434 2.162876 3.516853 16 17 18 19 20 16 C 0.000000 17 C 1.389454 0.000000 18 C 2.439823 1.398702 0.000000 19 C 2.810960 2.401059 1.388757 0.000000 20 C 2.398202 2.724941 2.375006 1.371871 0.000000 21 C 3.580861 4.719937 5.032694 4.326808 3.042709 22 C 4.541866 5.718648 6.150201 5.551723 4.342275 23 C 6.495875 7.694623 8.304551 7.867145 6.720899 24 C 6.612988 7.707309 8.087458 7.478565 6.369667 25 C 7.927478 8.935582 9.197605 8.524838 7.490836 26 C 9.045662 10.089659 10.446067 9.844298 8.802151 27 C 10.279392 11.262820 11.529890 10.881937 9.894086 28 C 10.527889 11.412866 11.510430 10.765340 9.856471 29 C 9.591294 10.413056 10.395877 9.578037 8.710320 30 C 8.260351 9.137185 9.186573 8.389083 7.454897 31 C 11.892639 12.731346 12.768683 12.002258 11.144354 32 H 5.089364 5.367004 5.639401 5.547704 5.218724 33 H 4.347237 5.506020 6.419232 6.320327 5.310396 34 H 1.082290 2.133789 3.405558 3.892242 3.399648 35 H 3.403428 2.140882 1.089502 2.180617 3.382398 36 H 3.978412 4.901351 4.906433 3.962797 2.738771 37 H 7.352702 8.557142 9.245401 8.878866 7.747678 38 H 9.080341 10.190239 10.683633 10.173241 9.090840 39 H 11.154504 12.161693 12.489688 11.885457 10.886810 40 H 10.011092 10.737739 10.581679 9.697114 8.918334 41 H 7.604741 8.413841 8.349360 7.477249 6.581877 42 H 4.079592 5.045669 5.144012 4.235248 2.980974 43 H 4.477710 5.721075 6.197560 5.542625 4.225478 21 22 23 24 25 21 C 0.000000 22 C 1.382774 0.000000 23 C 3.804202 2.436706 0.000000 24 C 3.541045 2.235777 1.408473 0.000000 25 C 4.824229 3.621880 2.562253 1.475663 0.000000 26 C 6.043834 4.747999 3.025604 2.513887 1.405657 27 C 7.247031 6.009621 4.413651 3.786590 2.428135 28 C 7.445592 6.357962 5.231513 4.277889 2.802388 29 C 6.500954 5.574486 4.986014 3.769269 2.428362 30 C 5.131360 4.187514 3.809593 2.488497 1.406011 31 C 8.828746 7.774913 6.638424 5.710391 4.234909 32 H 6.660352 7.852276 9.878249 10.054840 11.406648 33 H 4.657922 5.258960 6.577151 7.192154 8.639014 34 H 3.891901 4.627656 6.285419 6.630951 8.008450 35 H 6.072005 7.150902 9.255208 9.008952 10.061635 36 H 1.083680 2.087814 4.469761 3.878834 4.942322 37 H 4.849896 3.498774 1.080604 2.241394 2.947552 38 H 6.224453 4.860980 2.717665 2.751221 2.170415 39 H 8.179153 6.895418 5.063652 4.660336 3.410165 40 H 6.981961 6.215385 5.930826 4.636073 3.410964 41 H 4.508127 3.804787 4.089217 2.682464 2.154004 42 H 2.709790 3.892562 6.102073 5.911825 7.110371 43 H 2.755156 3.449209 5.177094 5.347229 6.663130 26 27 28 29 30 26 C 0.000000 27 C 1.388897 0.000000 28 C 2.416376 1.405150 0.000000 29 C 2.799129 2.435870 1.406044 0.000000 30 C 2.423930 2.797961 2.415568 1.387775 0.000000 31 C 3.725476 2.456730 1.432522 2.457790 3.724880 32 H 12.531949 13.790330 14.028379 13.039636 11.706043 33 H 9.479742 10.834444 11.405719 10.725607 9.356815 34 H 9.011181 10.299206 10.687765 9.865019 8.515010 35 H 11.306119 12.347060 12.277542 11.146954 9.989326 36 H 6.272598 7.350204 7.343186 6.249912 4.946050 37 H 2.888800 4.224788 5.277820 5.318507 4.328519 38 H 1.083297 2.130376 3.389986 3.882295 3.413954 39 H 2.148556 1.083562 2.162280 3.417826 3.881517 40 H 3.882873 3.417669 2.162936 1.083752 2.148538 41 H 3.403353 3.880887 3.399240 2.144869 1.082955 42 H 8.313921 9.468873 9.584615 8.566969 7.276567 43 H 7.671981 8.924893 9.287614 8.480160 7.153387 31 32 33 34 35 31 C 0.000000 32 H 15.393346 0.000000 33 H 12.826084 4.169636 0.000000 34 H 12.078908 5.294377 3.887811 0.000000 35 H 13.494757 6.282157 7.397144 4.268677 0.000000 36 H 8.664267 6.864142 5.444985 4.526103 5.895427 37 H 6.611956 10.707302 7.179632 7.034227 10.180756 38 H 4.585119 12.517556 9.200736 8.917549 11.569649 39 H 2.680613 14.663579 11.541571 11.105910 13.307906 40 H 2.681545 13.393419 11.361183 10.385037 11.277379 41 H 4.599785 10.977763 8.946997 7.973953 9.138514 42 H 10.911113 4.604040 3.838614 4.540682 6.182055 43 H 10.664429 5.138362 2.768590 4.525730 7.279214 36 37 38 39 40 36 H 0.000000 37 H 5.547339 0.000000 38 H 6.625070 2.215625 0.000000 39 H 8.348859 4.663062 2.450612 0.000000 40 H 6.573976 6.342979 4.966010 4.313321 0.000000 41 H 4.143321 4.817229 4.309520 4.964447 2.474958 42 H 2.695132 7.074131 8.483093 10.397813 8.906794 43 H 3.303911 6.006353 7.633452 9.743145 9.013538 41 42 43 41 H 0.000000 42 H 6.546349 0.000000 43 H 6.651625 1.778898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3094759 0.0577683 0.0545817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.5449184574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.05D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.034801 -0.008781 0.003291 Rot= 0.999999 0.000027 -0.000210 -0.001573 Ang= 0.18 deg. B after Tr= 0.011618 -0.015581 0.007795 Rot= 1.000000 0.000541 -0.000360 -0.000384 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2325 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1977 1862. Error on total polarization charges = 0.01017 SCF Done: E(RB3LYP) = -1754.75096593 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000813467 -0.000812908 -0.000712333 2 9 0.000458938 0.000804992 0.000647325 3 9 0.000612174 -0.001529730 0.001350272 4 8 0.001196167 -0.001133980 -0.000357787 5 1 -0.001227498 0.000146705 -0.000436127 6 7 -0.000675436 0.001174923 0.001004834 7 7 -0.000695615 -0.001234672 -0.000652866 8 7 -0.000279322 0.000668016 0.002341500 9 7 -0.000429741 -0.000462849 0.000814440 10 7 0.000173726 0.000047165 -0.000636628 11 6 0.001069786 0.000534869 -0.001581863 12 6 0.000305161 -0.000553243 -0.000495782 13 6 -0.000220947 -0.000212752 -0.001099772 14 6 -0.000103546 0.001467094 -0.001074773 15 6 0.000412730 0.000231474 0.001058353 16 6 -0.000597414 -0.000146358 0.000345375 17 6 -0.000351163 -0.000146532 -0.000537672 18 6 -0.000240355 0.000307600 -0.000334377 19 6 -0.000631904 -0.002101877 -0.000345184 20 6 0.001197326 -0.000031046 -0.000129048 21 6 0.000008301 0.000770025 0.000442749 22 6 0.001004540 0.000864674 -0.000307670 23 6 0.000900547 0.000052466 0.001202076 24 6 -0.000663525 0.000337330 -0.000644616 25 6 0.000065791 -0.000377148 -0.000230336 26 6 -0.000090996 0.000776769 0.000101077 27 6 0.000111407 0.000322055 -0.000609288 28 6 -0.000073366 0.000521750 0.000210316 29 6 0.000132531 -0.000908366 -0.000140958 30 6 -0.000010002 0.000035766 0.000102177 31 6 -0.000277927 -0.000261647 0.001031409 32 1 0.000095138 0.000087557 -0.000285916 33 1 -0.000114604 -0.000261724 0.000041101 34 1 0.000248783 -0.000053966 -0.000491165 35 1 0.000018120 0.000088569 -0.000015373 36 1 -0.000207294 0.000607473 -0.000335404 37 1 -0.000086484 0.000027362 0.000303381 38 1 0.000099791 -0.000359784 -0.000150994 39 1 -0.000064918 -0.000013677 0.000308137 40 1 -0.000068342 0.000186494 0.000206110 41 1 0.000090239 -0.000072928 -0.000309993 42 1 -0.000256586 0.000845526 -0.000139246 43 1 -0.000020743 -0.000231465 0.000544543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341500 RMS 0.000655517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004549978 RMS 0.000706161 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.26D-04 DEPred=-8.72D-04 R= 3.74D-01 Trust test= 3.74D-01 RLast= 1.81D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00850 0.01017 0.01073 0.01079 Eigenvalues --- 0.01349 0.01405 0.01487 0.01508 0.01606 Eigenvalues --- 0.01649 0.01681 0.01733 0.01758 0.01879 Eigenvalues --- 0.01968 0.02020 0.02021 0.02060 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02134 0.02162 Eigenvalues --- 0.02163 0.02166 0.02172 0.02174 0.02238 Eigenvalues --- 0.02246 0.02259 0.02398 0.02403 0.02450 Eigenvalues --- 0.02490 0.03236 0.04322 0.05461 0.06661 Eigenvalues --- 0.07224 0.07383 0.09479 0.11490 0.12874 Eigenvalues --- 0.15989 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16142 Eigenvalues --- 0.16251 0.17118 0.19413 0.22002 0.22142 Eigenvalues --- 0.22148 0.22981 0.23480 0.23584 0.23677 Eigenvalues --- 0.23844 0.24082 0.24692 0.24974 0.24976 Eigenvalues --- 0.24994 0.24998 0.24999 0.25000 0.25183 Eigenvalues --- 0.25757 0.26390 0.26593 0.27420 0.33122 Eigenvalues --- 0.34340 0.34532 0.34987 0.34994 0.35071 Eigenvalues --- 0.35239 0.35365 0.35392 0.35434 0.35551 Eigenvalues --- 0.35629 0.35810 0.35878 0.35945 0.38483 Eigenvalues --- 0.38871 0.40569 0.41125 0.41176 0.41900 Eigenvalues --- 0.42655 0.43598 0.44446 0.44782 0.44999 Eigenvalues --- 0.45647 0.46076 0.46148 0.46707 0.47691 Eigenvalues --- 0.47880 0.49544 0.50317 0.51048 0.51237 Eigenvalues --- 0.52473 0.53176 0.53380 0.54491 0.55692 Eigenvalues --- 0.58421 0.62086 1.25664 RFO step: Lambda=-2.13361013D-04 EMin= 2.30370669D-03 Quartic linear search produced a step of -0.31255. Iteration 1 RMS(Cart)= 0.02948450 RMS(Int)= 0.00017268 Iteration 2 RMS(Cart)= 0.00031245 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37680 0.00094 0.00339 -0.00135 0.00204 3.37884 R2 3.19798 0.00111 0.00583 -0.00362 0.00221 3.20019 R3 2.56769 -0.00109 -0.00334 0.00213 -0.00121 2.56648 R4 2.61534 0.00042 -0.00595 0.00698 0.00103 2.61636 R5 1.82938 0.00118 0.00092 0.00072 0.00164 1.83103 R6 2.67805 0.00103 0.00336 -0.00255 0.00080 2.67886 R7 2.57984 -0.00033 0.00011 -0.00061 -0.00051 2.57934 R8 2.50412 0.00016 -0.00075 0.00020 -0.00055 2.50357 R9 2.57613 0.00088 0.00111 -0.00063 0.00048 2.57661 R10 2.50233 0.00006 -0.00035 0.00040 0.00005 2.50239 R11 2.55311 0.00039 0.00103 -0.00010 0.00092 2.55403 R12 2.74203 -0.00053 -0.00136 0.00042 -0.00094 2.74109 R13 2.54421 0.00037 -0.00229 0.00305 0.00076 2.54497 R14 2.53916 -0.00063 0.00235 -0.00310 -0.00075 2.53841 R15 2.19987 -0.00061 -0.00013 -0.00023 -0.00036 2.19951 R16 2.04311 0.00031 0.00027 0.00014 0.00042 2.04353 R17 2.03962 0.00025 0.00030 0.00019 0.00048 2.04011 R18 2.94874 -0.00060 -0.00178 0.00100 -0.00077 2.94796 R19 2.05295 0.00074 0.00065 0.00060 0.00125 2.05420 R20 2.06251 0.00047 0.00054 0.00055 0.00110 2.06361 R21 2.98015 -0.00294 0.00057 -0.00765 -0.00707 2.97308 R22 2.80366 0.00108 -0.00063 0.00274 0.00211 2.80576 R23 2.64767 0.00045 -0.00027 0.00119 0.00093 2.64860 R24 2.64671 -0.00303 -0.00028 -0.00387 -0.00415 2.64256 R25 2.62569 0.00044 0.00054 0.00015 0.00070 2.62639 R26 2.04523 0.00006 0.00018 -0.00001 0.00017 2.04540 R27 2.64316 -0.00027 0.00222 -0.00324 -0.00102 2.64215 R28 2.62437 -0.00037 -0.00526 0.00505 -0.00023 2.62415 R29 2.05886 0.00004 -0.00046 0.00058 0.00012 2.05898 R30 2.59246 -0.00018 -0.00275 0.00277 -0.00000 2.59246 R31 2.61306 0.00049 0.00166 -0.00094 0.00072 2.61378 R32 2.04786 0.00056 0.00021 0.00060 0.00081 2.04867 R33 2.66163 -0.00020 -0.00403 0.00390 -0.00013 2.66150 R34 2.04205 0.00016 -0.00000 0.00037 0.00037 2.04241 R35 2.78860 -0.00016 0.00026 -0.00055 -0.00030 2.78830 R36 2.65631 -0.00028 -0.00008 -0.00039 -0.00047 2.65584 R37 2.65698 -0.00017 0.00026 -0.00078 -0.00052 2.65645 R38 2.62463 0.00009 -0.00044 0.00082 0.00038 2.62501 R39 2.04713 0.00039 0.00050 0.00031 0.00081 2.04795 R40 2.65535 -0.00019 0.00031 -0.00082 -0.00051 2.65484 R41 2.04764 0.00025 0.00031 0.00022 0.00053 2.04817 R42 2.65704 -0.00019 -0.00012 -0.00023 -0.00035 2.65668 R43 2.70707 0.00031 -0.00013 0.00085 0.00071 2.70779 R44 2.62252 0.00023 -0.00016 0.00076 0.00060 2.62312 R45 2.04799 0.00022 0.00035 0.00009 0.00044 2.04844 R46 2.04649 0.00020 0.00009 0.00040 0.00049 2.04698 A1 1.55105 0.00001 -0.00136 0.00222 0.00082 1.55186 A2 1.91458 -0.00067 -0.00249 -0.00114 -0.00363 1.91095 A3 1.78567 0.00132 0.00235 -0.00076 0.00159 1.78726 A4 1.78176 0.00133 0.00258 -0.00093 0.00164 1.78340 A5 1.91420 -0.00095 -0.00183 0.00055 -0.00129 1.91291 A6 2.11361 0.00018 -0.00043 0.00001 -0.00041 2.11320 A7 2.25517 0.00078 0.00221 -0.00058 0.00163 2.25680 A8 1.96232 0.00061 -0.00011 0.00216 0.00202 1.96434 A9 2.01498 -0.00143 -0.00278 0.00108 -0.00171 2.01327 A10 2.14862 0.00067 0.00117 -0.00040 0.00076 2.14938 A11 2.11953 0.00076 0.00163 -0.00062 0.00100 2.12053 A12 1.92815 -0.00026 -0.00032 0.00009 -0.00023 1.92793 A13 2.21479 0.00004 0.00038 -0.00108 -0.00069 2.21409 A14 2.14024 0.00022 -0.00007 0.00099 0.00092 2.14117 A15 1.96593 0.00022 0.00088 0.00028 0.00116 1.96709 A16 1.87775 -0.00013 -0.00044 -0.00195 -0.00239 1.87535 A17 1.90124 0.00029 0.00195 0.00101 0.00296 1.90420 A18 1.92202 -0.00041 -0.00127 -0.00224 -0.00351 1.91851 A19 1.88477 -0.00016 -0.00093 0.00126 0.00033 1.88510 A20 1.91178 0.00020 -0.00017 0.00173 0.00156 1.91335 A21 1.82748 0.00034 0.00076 0.00333 0.00411 1.83159 A22 1.95148 0.00026 -0.00070 0.00230 0.00162 1.95310 A23 1.95210 0.00093 0.00190 0.00451 0.00642 1.95852 A24 1.93883 -0.00064 -0.00299 -0.00214 -0.00514 1.93369 A25 1.92478 -0.00019 0.00268 -0.00444 -0.00178 1.92300 A26 1.87038 -0.00068 -0.00160 -0.00354 -0.00518 1.86520 A27 2.08701 0.00355 0.00241 0.00533 0.00773 2.09473 A28 2.14044 -0.00455 -0.00559 -0.00401 -0.00961 2.13083 A29 2.05493 0.00100 0.00298 -0.00134 0.00166 2.05659 A30 2.07543 -0.00073 0.00167 -0.00310 -0.00138 2.07406 A31 2.13279 0.00058 -0.00102 0.00274 0.00171 2.13450 A32 2.07429 0.00014 -0.00089 0.00030 -0.00061 2.07368 A33 2.06155 0.00037 0.00109 -0.00021 0.00087 2.06241 A34 2.08951 -0.00033 0.00045 -0.00182 -0.00139 2.08813 A35 2.13114 -0.00004 -0.00153 0.00190 0.00041 2.13155 A36 2.07595 -0.00055 -0.00673 0.00564 -0.00109 2.07486 A37 2.06289 0.00036 0.00394 -0.00321 0.00073 2.06362 A38 2.14333 0.00019 0.00270 -0.00242 0.00029 2.14362 A39 2.07175 0.00075 0.01400 -0.01251 0.00145 2.07320 A40 2.05074 -0.00245 0.00350 -0.00860 -0.00511 2.04563 A41 2.07711 0.00290 0.00731 -0.00072 0.00659 2.08370 A42 2.15431 -0.00043 -0.01076 0.00961 -0.00119 2.15313 A43 2.23545 0.00188 0.00163 0.00274 0.00437 2.23982 A44 2.03840 -0.00128 0.00009 -0.00366 -0.00357 2.03484 A45 2.00933 -0.00060 -0.00172 0.00093 -0.00079 2.00853 A46 1.96300 -0.00063 0.00042 -0.00261 -0.00222 1.96078 A47 2.19147 0.00129 0.00001 0.00309 0.00311 2.19458 A48 2.12741 -0.00065 -0.00038 -0.00022 -0.00059 2.12682 A49 1.95391 -0.00023 -0.00049 -0.00034 -0.00087 1.95305 A50 2.09596 0.00040 0.00028 0.00148 0.00176 2.09772 A51 2.23330 -0.00016 0.00018 -0.00110 -0.00092 2.23238 A52 1.99437 0.00024 0.00154 -0.00124 0.00027 1.99465 A53 2.10134 -0.00035 -0.00224 0.00154 -0.00069 2.10065 A54 2.18740 0.00011 0.00072 -0.00025 0.00048 2.18787 A55 2.12017 0.00042 0.00035 0.00122 0.00157 2.12174 A56 2.08423 -0.00018 0.00033 -0.00103 -0.00070 2.08353 A57 2.07879 -0.00023 -0.00068 -0.00019 -0.00086 2.07792 A58 2.10585 0.00016 0.00044 0.00010 0.00054 2.10640 A59 2.10908 -0.00019 -0.00076 -0.00008 -0.00084 2.10824 A60 2.06825 0.00003 0.00032 -0.00002 0.00029 2.06854 A61 2.08960 0.00025 0.00043 0.00036 0.00079 2.09039 A62 2.09754 0.00008 0.00025 0.00044 0.00068 2.09823 A63 2.09604 -0.00032 -0.00068 -0.00079 -0.00147 2.09457 A64 2.09625 -0.00048 -0.00097 -0.00071 -0.00168 2.09457 A65 2.09326 0.00007 0.00021 0.00021 0.00042 2.09369 A66 2.09367 0.00041 0.00076 0.00050 0.00126 2.09493 A67 2.08873 0.00034 0.00068 0.00059 0.00126 2.08999 A68 2.09554 -0.00035 -0.00074 -0.00084 -0.00158 2.09396 A69 2.09892 0.00001 0.00006 0.00026 0.00032 2.09924 A70 2.10714 -0.00002 0.00010 -0.00015 -0.00005 2.10710 A71 2.08209 -0.00026 -0.00091 -0.00041 -0.00132 2.08076 A72 2.09395 0.00028 0.00082 0.00056 0.00137 2.09533 A73 3.13523 0.00057 0.00326 0.01596 0.01923 3.15446 A74 3.14078 0.00004 0.00029 0.00101 0.00130 3.14208 D1 0.00585 -0.00052 -0.00589 -0.01207 -0.01795 -0.01211 D2 3.09318 -0.00034 -0.00487 -0.00672 -0.01159 3.08159 D3 -0.01210 0.00057 0.00628 0.01268 0.01897 0.00687 D4 3.13456 0.00012 0.00052 0.00416 0.00468 3.13924 D5 -2.93570 0.00055 0.00251 0.01010 0.01261 -2.92309 D6 -0.83472 0.00012 -0.00099 0.01082 0.00983 -0.82489 D7 1.26306 0.00008 -0.00221 0.01102 0.00880 1.27186 D8 0.00613 -0.00029 -0.00188 -0.00466 -0.00654 -0.00041 D9 3.13635 0.00001 -0.00025 0.00116 0.00091 3.13726 D10 -0.00486 0.00010 0.00041 0.00126 0.00167 -0.00319 D11 3.13913 0.00004 -0.00033 0.00042 0.00009 3.13921 D12 0.00132 -0.00026 -0.00206 -0.00472 -0.00677 -0.00546 D13 -3.12026 -0.00018 0.00003 -0.00380 -0.00375 -3.12401 D14 -0.00470 0.00035 0.00247 0.00588 0.00836 0.00366 D15 -3.13513 0.00006 0.00088 0.00017 0.00105 -3.13408 D16 0.00241 0.00010 0.00106 0.00223 0.00330 0.00571 D17 -3.14145 0.00016 0.00177 0.00303 0.00480 -3.13665 D18 3.12188 0.00000 -0.00131 0.00123 -0.00008 3.12180 D19 -0.02199 0.00006 -0.00061 0.00203 0.00142 -0.02056 D20 1.79952 -0.00032 -0.00100 -0.00680 -0.00781 1.79171 D21 -0.32194 0.00014 0.00034 -0.00284 -0.00250 -0.32444 D22 -2.39294 -0.00019 -0.00028 -0.00435 -0.00463 -2.39757 D23 -1.31775 -0.00020 0.00162 -0.00570 -0.00409 -1.32183 D24 2.84399 0.00026 0.00296 -0.00174 0.00122 2.84520 D25 0.77298 -0.00006 0.00234 -0.00325 -0.00091 0.77207 D26 0.00241 0.00033 0.00379 0.00799 0.01177 0.01417 D27 -3.08720 0.00008 0.00281 0.00274 0.00555 -3.08165 D28 -0.01195 0.00010 0.00107 0.00182 0.00288 -0.00907 D29 -3.14050 -0.00007 -0.00120 -0.00219 -0.00339 3.13929 D30 1.12476 -0.00009 0.00164 0.00529 0.00693 1.13169 D31 -0.98462 -0.00026 0.00361 0.00166 0.00528 -0.97934 D32 -3.05574 0.00111 0.00578 0.01026 0.01604 -3.03970 D33 -3.06232 -0.00039 0.00078 0.00144 0.00223 -3.06009 D34 1.11149 -0.00056 0.00275 -0.00219 0.00057 1.11206 D35 -0.95963 0.00081 0.00492 0.00642 0.01133 -0.94829 D36 -0.97547 -0.00048 -0.00072 0.00301 0.00229 -0.97319 D37 -3.08485 -0.00065 0.00125 -0.00063 0.00063 -3.08422 D38 1.12722 0.00072 0.00342 0.00798 0.01139 1.13861 D39 -0.04451 0.00016 0.01498 0.00316 0.01813 -0.02638 D40 3.14137 0.00027 0.01970 0.00401 0.02372 -3.11810 D41 1.99013 0.00034 0.01359 0.00740 0.02098 2.01112 D42 -1.10717 0.00044 0.01832 0.00826 0.02657 -1.08060 D43 -2.18946 -0.00070 0.01413 -0.00150 0.01262 -2.17684 D44 0.99642 -0.00060 0.01885 -0.00065 0.01821 1.01463 D45 0.12086 0.00028 0.00460 0.00441 0.00900 0.12987 D46 -3.02513 0.00033 0.00536 0.00704 0.01239 -3.01274 D47 -1.90527 -0.00059 0.00077 0.00033 0.00111 -1.90416 D48 1.23193 -0.00054 0.00153 0.00296 0.00450 1.23642 D49 2.26543 0.00073 0.00383 0.00770 0.01153 2.27695 D50 -0.88056 0.00078 0.00459 0.01033 0.01491 -0.86565 D51 -3.11636 0.00015 0.00155 0.00254 0.00412 -3.11224 D52 -0.01478 -0.00010 -0.00401 0.00069 -0.00332 -0.01809 D53 -0.01690 -0.00009 -0.00323 0.00165 -0.00153 -0.01843 D54 3.08468 -0.00034 -0.00880 -0.00020 -0.00897 3.07572 D55 0.06165 -0.00036 -0.00118 -0.00873 -0.00989 0.05176 D56 -3.12905 0.00008 -0.00005 -0.00199 -0.00202 -3.13107 D57 -3.03642 -0.00033 0.00347 -0.00805 -0.00457 -3.04099 D58 0.05606 0.00011 0.00460 -0.00131 0.00330 0.05936 D59 3.14155 -0.00000 -0.00138 0.00379 0.00242 -3.13922 D60 -0.04780 0.00000 -0.00100 0.00076 -0.00021 -0.04802 D61 0.03861 0.00023 0.00400 0.00552 0.00954 0.04815 D62 3.13245 0.00024 0.00439 0.00249 0.00690 3.13935 D63 -3.11448 0.00001 0.00358 -0.00599 -0.00239 -3.11687 D64 0.07422 0.00001 0.00557 -0.00635 -0.00077 0.07344 D65 0.07561 -0.00001 0.00317 -0.00296 0.00022 0.07583 D66 -3.01888 -0.00001 0.00517 -0.00332 0.00184 -3.01704 D67 -0.03658 0.00003 -0.00171 0.00314 0.00143 -0.03515 D68 3.05561 0.00003 -0.00377 0.00351 -0.00026 3.05536 D69 3.06292 0.00022 -0.00111 0.00554 0.00446 3.06738 D70 -0.02886 -0.00008 -0.00214 -0.00110 -0.00325 -0.03212 D71 0.06949 -0.00007 -0.00074 -0.00098 -0.00172 0.06777 D72 -3.13116 0.00015 0.00039 0.00479 0.00518 -3.12598 D73 -3.06776 -0.00011 -0.00149 -0.00356 -0.00505 -3.07282 D74 0.01477 0.00010 -0.00036 0.00221 0.00185 0.01662 D75 0.01656 -0.00052 -0.00570 -0.01131 -0.01700 -0.00045 D76 -3.13883 -0.00034 -0.00332 -0.00705 -0.01038 3.13398 D77 -3.13060 -0.00003 0.00061 -0.00196 -0.00134 -3.13195 D78 -0.00280 0.00015 0.00300 0.00230 0.00528 0.00248 D79 -3.08677 0.00010 0.00261 0.00130 0.00391 -3.08286 D80 0.05485 0.00009 0.00251 0.00092 0.00343 0.05828 D81 0.06940 -0.00009 0.00008 -0.00318 -0.00310 0.06630 D82 -3.07216 -0.00010 -0.00002 -0.00356 -0.00358 -3.07574 D83 -3.13969 0.00000 0.00010 -0.00002 0.00008 -3.13961 D84 0.00634 0.00001 0.00035 0.00003 0.00038 0.00671 D85 0.00187 0.00002 0.00020 0.00036 0.00056 0.00243 D86 -3.13528 0.00002 0.00045 0.00041 0.00086 -3.13443 D87 3.13984 0.00000 -0.00000 -0.00004 -0.00005 3.13979 D88 -0.00044 0.00000 -0.00020 0.00019 -0.00001 -0.00045 D89 -0.00173 -0.00001 -0.00011 -0.00041 -0.00052 -0.00224 D90 3.14118 -0.00001 -0.00030 -0.00018 -0.00048 3.14071 D91 -0.00070 -0.00001 -0.00013 -0.00003 -0.00016 -0.00086 D92 -3.14085 -0.00000 0.00001 -0.00003 -0.00001 -3.14086 D93 3.13656 -0.00001 -0.00037 -0.00008 -0.00045 3.13611 D94 -0.00359 -0.00001 -0.00024 -0.00007 -0.00031 -0.00390 D95 -0.00064 -0.00001 -0.00004 -0.00025 -0.00030 -0.00094 D96 3.14137 -0.00000 0.00003 -0.00016 -0.00013 3.14124 D97 3.13951 -0.00001 -0.00018 -0.00026 -0.00044 3.13907 D98 -0.00166 -0.00001 -0.00011 -0.00016 -0.00027 -0.00193 D99 0.00078 0.00001 0.00014 0.00021 0.00034 0.00113 D100 -3.14120 0.00000 0.00005 0.00011 0.00016 -3.14105 D101 -3.14123 0.00001 0.00006 0.00011 0.00017 -3.14106 D102 -0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00004 D103 0.00041 -0.00000 -0.00006 0.00013 0.00007 0.00048 D104 3.14068 -0.00000 0.00014 -0.00011 0.00003 3.14071 D105 -3.14078 0.00001 0.00003 0.00022 0.00025 -3.14053 D106 -0.00052 0.00001 0.00022 -0.00001 0.00021 -0.00031 Item Value Threshold Converged? Maximum Force 0.004550 0.000002 NO RMS Force 0.000706 0.000001 NO Maximum Displacement 0.108866 0.000006 NO RMS Displacement 0.029482 0.000004 NO Predicted change in Energy=-1.854852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174474 5.326202 7.734855 2 9 0 -0.363819 7.457214 1.377572 3 9 0 2.924893 10.168522 4.796128 4 8 0 2.666339 5.916780 5.005630 5 1 0 1.717879 5.721878 4.969922 6 7 0 5.256048 6.060854 1.657927 7 7 0 4.965860 8.137364 2.534419 8 7 0 4.756812 7.180504 3.482998 9 7 0 1.849815 7.713529 8.753090 10 7 0 -0.053445 9.173376 15.991458 11 6 0 5.263002 7.412331 1.466920 12 6 0 4.930707 5.956051 2.937908 13 6 0 4.376823 7.538251 4.836380 14 6 0 2.857657 7.317242 5.113643 15 6 0 1.979539 8.111223 4.077433 16 6 0 1.163226 7.417924 3.173334 17 6 0 0.424772 8.142536 2.245304 18 6 0 0.426793 9.540500 2.221641 19 6 0 1.261228 10.224872 3.095523 20 6 0 2.023699 9.505546 3.980526 21 6 0 2.503043 7.829984 6.461166 22 6 0 2.168462 7.108546 7.592846 23 6 0 1.763424 5.487239 9.369770 24 6 0 1.628815 6.837466 9.747095 25 6 0 1.269758 7.315274 11.096131 26 6 0 1.101279 6.425699 12.171050 27 6 0 0.760810 6.895321 13.433241 28 6 0 0.583458 8.273491 13.640328 29 6 0 0.751643 9.172354 12.572531 30 6 0 1.091692 8.692362 11.315241 31 6 0 0.231808 8.762300 14.940562 32 1 0 5.496447 7.874159 0.517385 33 1 0 4.811833 5.044069 3.503284 34 1 0 1.120674 6.336773 3.144263 35 1 0 -0.263693 10.045647 1.546946 36 1 0 2.503988 8.906849 6.586279 37 1 0 1.628220 4.609148 9.985239 38 1 0 1.238141 5.359253 12.035319 39 1 0 0.633442 6.202562 14.257001 40 1 0 0.615159 10.235664 12.733074 41 1 0 1.221709 9.380438 10.488802 42 1 0 4.631147 8.585258 4.980389 43 1 0 4.941439 6.923441 5.540447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.169323 0.000000 3 F 5.713782 5.463821 0.000000 4 O 2.835381 4.971680 4.264745 0.000000 5 H 2.830175 4.499982 4.610827 0.968937 0.000000 6 N 6.853093 5.797528 5.670584 4.234911 4.858278 7 N 6.537508 5.496033 3.661486 4.040504 4.723942 8 N 5.308973 5.543487 3.742792 2.878451 3.684243 9 N 2.615633 7.704812 4.779155 4.235383 4.277433 10 N 9.377412 14.717581 11.627391 11.776717 11.684377 11 C 7.292322 5.627710 4.913957 4.637004 5.262752 12 C 5.568145 5.720152 5.022069 3.066656 3.808698 13 C 4.259655 5.868867 3.004671 2.362957 3.222891 14 C 3.361805 4.935152 2.869692 1.417591 1.965944 15 C 4.601204 3.634323 2.375436 2.479682 2.563976 16 C 5.119121 2.357577 3.647290 2.805368 2.532181 17 C 6.413140 1.358124 4.106327 4.194999 3.867203 18 C 7.156132 2.382771 3.641826 5.088959 4.878711 19 C 6.808406 3.640338 2.379709 4.917571 4.898863 20 C 5.620021 4.083047 1.384520 3.787223 3.922827 21 C 2.828280 5.848143 2.901563 2.409481 2.698963 22 C 1.788003 6.720390 4.213938 2.891691 3.000934 23 C 1.693470 8.501834 6.646926 4.477218 4.406335 24 C 2.575028 8.625751 6.106376 4.940203 4.906510 25 C 4.009126 9.855917 7.111296 6.403157 6.345877 26 C 4.694727 10.941193 8.468988 7.351983 7.261666 27 C 6.077185 12.121042 9.486665 8.695586 8.597716 28 C 6.789142 12.326346 9.343090 9.189695 9.108983 29 C 6.341959 11.380380 8.135589 8.457116 8.404704 30 C 5.032158 10.119356 6.930981 7.070683 7.034128 31 C 8.216017 13.638648 10.589604 10.617288 10.529303 32 H 8.343828 5.937717 5.494054 5.655545 6.223743 33 H 4.994142 6.093382 5.611774 2.760763 3.490416 34 H 4.817187 2.565210 4.546005 2.455639 2.016874 35 H 8.155246 2.595900 4.554049 6.131486 5.859895 36 H 3.774764 6.120162 2.230161 3.386048 3.657132 37 H 2.424208 9.282867 7.714588 5.252057 5.138055 38 H 4.401341 10.979767 8.853253 7.194937 7.090943 39 H 6.758784 12.978765 10.511313 9.476402 9.362525 40 H 7.177497 11.731393 8.266468 9.086995 9.047473 41 H 4.992876 9.446014 5.994034 6.644475 6.639975 42 H 4.923797 6.261186 2.334947 3.313892 4.084872 43 H 3.875913 6.764629 3.892431 2.544696 3.487204 6 7 8 9 10 6 N 0.000000 7 N 2.272518 0.000000 8 N 2.198576 1.363483 0.000000 9 N 8.042083 6.968590 6.042236 0.000000 10 N 15.598995 14.399953 13.548863 7.625453 0.000000 11 C 1.364925 1.324205 2.091541 8.051636 15.566891 12 C 1.324833 2.218595 1.351534 6.811531 14.338344 13 C 3.613627 2.450495 1.450523 4.664451 12.113492 14 C 4.390076 3.430673 2.506888 3.797151 11.412563 15 C 4.559993 3.361502 2.988785 4.694332 12.132814 16 C 4.570480 3.922478 3.614709 5.629606 12.994853 17 C 5.293359 4.550285 4.606947 6.675782 13.793044 18 C 5.978914 4.761276 5.090154 6.929836 13.783079 19 C 5.946791 4.289153 4.651605 6.217825 13.005351 20 C 5.263882 3.552388 3.622604 5.100874 12.193742 21 C 5.812053 4.645352 3.790881 2.386039 9.958253 22 C 6.771566 5.871251 4.857528 1.346739 8.929562 23 C 8.485280 8.000049 6.817741 2.311737 7.793291 24 C 8.899134 8.052845 7.010061 1.343270 6.875940 25 C 10.322004 9.361620 8.374813 2.446409 5.400707 26 C 11.310216 10.522806 9.455945 3.728440 4.845476 27 C 12.631767 11.747742 10.726449 4.874343 3.520940 28 C 13.050165 11.940067 11.035527 5.079598 2.596777 29 C 12.210638 10.935928 10.130570 4.233472 3.512440 30 C 10.841144 9.613534 8.778545 2.845608 4.838359 31 C 14.455767 13.293389 12.419884 6.480948 1.163931 32 H 2.155621 2.102195 3.134179 9.008360 16.490488 33 H 2.153259 3.245134 2.137239 6.592422 14.024143 34 H 4.403028 4.289463 3.748083 5.821172 13.208909 35 H 6.808702 5.653748 6.096131 7.863472 14.472353 36 H 6.321565 4.803176 4.205453 2.558715 9.750328 37 H 9.198517 8.893979 7.660228 3.347309 7.728832 38 H 11.150161 10.577377 9.425508 4.085315 5.645066 39 H 13.421074 12.646432 11.577464 5.835720 3.507975 40 H 12.713213 11.284682 10.585424 4.870915 3.491784 41 H 10.260598 8.878970 8.149721 2.487126 5.652267 42 H 4.219226 2.509066 2.057014 4.767493 11.980606 43 H 3.989611 3.241976 2.081649 4.528074 11.799776 11 12 13 14 15 11 C 0.000000 12 C 2.096420 0.000000 13 C 3.486321 2.532654 0.000000 14 C 4.369590 3.299121 1.559995 0.000000 15 C 4.252571 3.827881 2.579005 1.573286 0.000000 16 C 4.440726 4.048013 3.620415 2.577991 1.401580 17 C 4.954549 5.056072 4.764193 3.850638 2.403118 18 C 5.337380 5.800564 5.142819 4.383566 2.810305 19 C 5.155282 5.631407 4.467152 3.882745 2.438777 20 C 4.603570 4.704961 3.184325 2.601560 1.398384 21 C 5.721390 4.671030 2.497216 1.484747 2.456691 22 C 6.869893 5.534138 3.558034 2.581664 3.660489 23 C 8.854833 7.184727 5.620332 4.760343 5.911076 24 C 9.060855 7.618688 5.670782 4.817584 5.821557 25 C 10.424832 9.044702 6.991999 6.189635 7.099256 26 C 11.527003 10.006797 8.109522 7.327121 8.313782 27 C 12.795698 11.332356 9.348526 8.590139 9.512879 28 C 13.070256 11.781803 9.614556 8.876415 9.665626 29 C 12.115471 10.983403 8.698290 7.969425 8.648723 30 C 10.771617 9.612759 7.355250 6.593133 7.315180 31 C 14.445566 13.191603 10.989720 10.273832 11.022070 32 H 1.081387 3.139766 4.474384 5.329067 5.009869 33 H 3.155788 1.079580 2.861349 3.402848 4.214139 34 H 4.596650 3.834564 3.861258 2.803014 2.181084 35 H 6.122509 6.755838 6.216252 5.468853 3.895825 36 H 6.004464 5.282687 2.905636 2.195584 2.683724 37 H 9.676323 7.898445 6.530330 5.707691 6.876781 38 H 11.493724 9.836366 8.150097 7.373341 8.452867 39 H 13.655861 12.109877 10.224728 9.475792 10.444068 40 H 12.509992 11.527546 9.153356 8.461779 9.016368 41 H 10.079675 9.082900 6.730399 5.985435 6.579579 42 H 3.757588 3.342782 1.087034 2.184236 2.840962 43 H 4.115342 2.776539 1.092014 2.163189 3.510568 16 17 18 19 20 16 C 0.000000 17 C 1.389826 0.000000 18 C 2.439955 1.398165 0.000000 19 C 2.809737 2.399719 1.388638 0.000000 20 C 2.397945 2.724951 2.375922 1.371869 0.000000 21 C 3.574177 4.710667 5.020980 4.313368 3.031641 22 C 4.542940 5.718898 6.147980 5.546213 4.337674 23 C 6.517945 7.720143 8.325338 7.878042 6.727442 24 C 6.615742 7.709072 8.086019 7.473490 6.366153 25 C 7.924178 8.929474 9.187970 8.513259 7.483151 26 C 9.052472 10.095822 10.447376 9.839944 8.798920 27 C 10.281087 11.262256 11.524258 10.872201 9.887466 28 C 10.517894 11.396881 11.489833 10.745240 9.843984 29 C 9.570388 10.383592 10.362527 9.548882 8.692047 30 C 8.241357 9.111029 9.157237 8.363080 7.438276 31 C 11.880343 12.711842 12.744197 11.979307 11.130394 32 H 5.102844 5.364664 5.602015 5.487233 5.168631 33 H 4.365362 5.516278 6.410076 6.293948 5.282634 34 H 1.082378 2.133820 3.405373 3.890944 3.399398 35 H 3.403846 2.140915 1.089568 2.180732 3.383221 36 H 3.957617 4.873538 4.875070 3.932813 2.716443 37 H 7.382919 8.593004 9.275511 8.896023 7.758072 38 H 9.098270 10.210418 10.698102 10.178151 9.093324 39 H 11.162681 12.169137 12.491373 11.880727 10.883402 40 H 9.981416 10.696296 10.536079 9.659188 8.895176 41 H 7.574362 8.373933 8.306832 7.441452 6.558696 42 H 4.081004 5.036892 5.118570 4.194927 2.940313 43 H 4.485826 5.722276 6.184294 5.515529 4.196883 21 22 23 24 25 21 C 0.000000 22 C 1.383155 0.000000 23 C 3.807292 2.439293 0.000000 24 C 3.542132 2.237296 1.408406 0.000000 25 C 4.823777 3.622625 2.562370 1.475507 0.000000 26 C 6.044811 4.750275 3.027592 2.514638 1.405411 27 C 7.246986 6.011420 4.415850 3.787407 2.428471 28 C 7.444587 6.359353 5.233850 4.279276 2.803948 29 C 6.497549 5.573504 4.986127 3.768849 2.428363 30 C 5.128124 4.186183 3.809055 2.487614 1.405735 31 C 8.827677 7.776533 6.641205 5.712155 4.236848 32 H 6.655144 7.856449 9.899372 10.060858 11.405574 33 H 4.673424 5.289044 6.626073 7.234158 8.680782 34 H 3.891332 4.635017 6.315993 6.641257 8.013232 35 H 6.059170 7.148066 9.278193 9.006467 10.049545 36 H 1.084109 2.087977 4.471017 3.878019 4.939150 37 H 4.853678 3.501770 1.080799 2.241007 2.947150 38 H 6.227012 4.864267 2.719826 2.752037 2.170044 39 H 8.180401 6.898409 5.066910 4.661879 3.410883 40 H 6.977696 6.213981 5.931093 4.635873 3.411270 41 H 4.501952 3.800578 4.086892 2.680032 2.153152 42 H 2.700364 3.882064 6.090010 5.898327 7.093243 43 H 2.759587 3.454853 5.179399 5.355069 6.670862 26 27 28 29 30 26 C 0.000000 27 C 1.389097 0.000000 28 C 2.416868 1.404881 0.000000 29 C 2.797776 2.434294 1.405856 0.000000 30 C 2.422863 2.797278 2.416564 1.388094 0.000000 31 C 3.726377 2.457127 1.432900 2.458850 3.726560 32 H 12.538878 13.791437 14.018151 13.020177 11.690381 33 H 9.529285 10.883105 11.448492 10.760070 9.390216 34 H 9.027246 10.310410 10.686761 9.852357 8.503794 35 H 11.306581 12.339294 12.251861 11.106623 9.954298 36 H 6.270037 7.346142 7.338200 6.243110 4.940007 37 H 2.890553 4.227021 5.280020 5.318394 4.327748 38 H 1.083726 2.131088 3.390789 3.881369 3.413148 39 H 2.149384 1.083844 2.161372 3.416296 3.881114 40 H 3.881754 3.416041 2.161998 1.083988 2.149212 41 H 3.402197 3.880458 3.400708 2.146203 1.083215 42 H 8.296341 9.449133 9.564284 8.546101 7.257380 43 H 7.678508 8.931666 9.296381 8.488946 7.162254 31 32 33 34 35 31 C 0.000000 32 H 15.379638 0.000000 33 H 12.869079 4.170575 0.000000 34 H 12.075841 5.330238 3.927422 0.000000 35 H 13.464080 6.241359 7.389452 4.268915 0.000000 36 H 8.658969 6.844906 5.454546 4.512906 5.861040 37 H 6.614671 10.736095 7.234658 7.073984 10.214678 38 H 4.586271 12.534781 9.255605 8.945402 11.585498 39 H 2.679706 14.670382 11.594976 11.124223 13.308630 40 H 2.681560 13.365131 11.390950 10.363503 11.222208 41 H 4.602192 10.953146 8.971652 7.950871 9.088768 42 H 10.889930 4.601392 3.841159 4.555267 6.154731 43 H 10.673528 5.142281 2.774683 4.547981 7.265647 36 37 38 39 40 36 H 0.000000 37 H 5.548886 0.000000 38 H 6.624187 2.217577 0.000000 39 H 8.345782 4.666530 2.452081 0.000000 40 H 6.566317 6.343073 4.965315 4.311449 0.000000 41 H 4.134998 4.814980 4.308354 4.964300 2.477110 42 H 2.684606 7.062262 8.467091 10.378555 8.885726 43 H 3.311924 6.007458 7.638355 9.749709 9.023381 41 42 43 41 H 0.000000 42 H 6.526805 0.000000 43 H 6.660288 1.780893 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3092569 0.0577925 0.0546105 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1371371626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.027459 0.008775 -0.001331 Rot= 0.999999 -0.000094 0.000126 0.001115 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 Symmetry not 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2045 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1953 13. EnCoef did 4 forward-backward iterations EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75113088 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000573836 -0.000476764 -0.000678734 2 9 0.000407929 0.000385238 0.000358268 3 9 -0.000069627 -0.000065735 0.000422992 4 8 0.000285354 -0.000576577 0.000449521 5 1 -0.000270442 0.000037296 0.000030875 6 7 0.000044292 0.000562477 0.000681960 7 7 0.000506135 -0.000700346 -0.000226945 8 7 -0.000555339 -0.000041988 0.001284975 9 7 0.000142904 0.000023707 0.000325332 10 7 0.000025450 -0.000522899 0.000005456 11 6 -0.000231327 0.000425339 -0.001125389 12 6 0.000126801 -0.000298982 -0.000240948 13 6 0.000233758 0.000016590 -0.000463960 14 6 0.000407546 0.000960109 -0.000877923 15 6 -0.000085905 -0.000744221 0.000216013 16 6 -0.000101007 0.000116628 0.000219438 17 6 -0.000364710 -0.000491227 -0.000101869 18 6 0.000022806 0.000712796 0.000007638 19 6 0.000007227 -0.001171027 -0.000044574 20 6 -0.000076668 0.000718190 -0.000321937 21 6 -0.000441935 0.000119517 0.000544449 22 6 -0.000445658 0.000382760 -0.000013051 23 6 -0.000494136 0.000168280 0.000271510 24 6 0.000384394 0.000009909 -0.000528790 25 6 0.000060289 -0.000260244 -0.000007535 26 6 -0.000079881 0.000192022 0.000164986 27 6 0.000113160 -0.000062544 -0.000458540 28 6 -0.000059378 -0.000377605 0.000357798 29 6 0.000050879 -0.000186025 -0.000178845 30 6 -0.000106629 0.000311362 0.000262886 31 6 0.000000017 0.001027979 -0.000203484 32 1 0.000052863 0.000040282 -0.000101671 33 1 -0.000038560 -0.000079020 0.000061394 34 1 0.000062103 -0.000077536 -0.000242390 35 1 0.000068896 0.000047368 0.000028421 36 1 0.000052569 0.000093896 -0.000030588 37 1 -0.000051189 0.000047959 0.000063606 38 1 0.000016561 -0.000119458 -0.000048461 39 1 -0.000010565 -0.000038437 0.000060141 40 1 -0.000017512 0.000087269 0.000047362 41 1 0.000023001 -0.000038065 -0.000029942 42 1 -0.000085817 -0.000024013 0.000008266 43 1 -0.000082484 -0.000134262 0.000052290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284975 RMS 0.000367861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074522 RMS 0.000240768 Search for a local minimum. Step number 5 out of a maximum of 236 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 3 2 4 5 DE= -1.65D-04 DEPred=-1.85D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 4.2426D-01 2.5733D-01 Trust test= 8.89D-01 RLast= 8.58D-02 DXMaxT set to 2.57D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00796 0.01015 0.01068 0.01079 Eigenvalues --- 0.01336 0.01376 0.01467 0.01494 0.01607 Eigenvalues --- 0.01649 0.01732 0.01758 0.01822 0.01958 Eigenvalues --- 0.02019 0.02021 0.02030 0.02084 0.02085 Eigenvalues --- 0.02093 0.02123 0.02129 0.02129 0.02161 Eigenvalues --- 0.02162 0.02165 0.02166 0.02232 0.02242 Eigenvalues --- 0.02253 0.02316 0.02403 0.02438 0.02450 Eigenvalues --- 0.02559 0.03515 0.04444 0.05458 0.06671 Eigenvalues --- 0.07266 0.08009 0.09460 0.12152 0.12926 Eigenvalues --- 0.15979 0.15992 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16068 Eigenvalues --- 0.16181 0.17015 0.19386 0.22001 0.22076 Eigenvalues --- 0.22864 0.22971 0.23480 0.23555 0.23699 Eigenvalues --- 0.23805 0.23964 0.24647 0.24961 0.24975 Eigenvalues --- 0.24987 0.24997 0.24999 0.24999 0.25318 Eigenvalues --- 0.26072 0.26381 0.27251 0.27841 0.33200 Eigenvalues --- 0.33967 0.34354 0.34757 0.34990 0.35000 Eigenvalues --- 0.35128 0.35346 0.35385 0.35402 0.35540 Eigenvalues --- 0.35622 0.35805 0.35875 0.35935 0.36859 Eigenvalues --- 0.38675 0.40556 0.41130 0.41381 0.41893 Eigenvalues --- 0.42602 0.43516 0.43990 0.44776 0.44953 Eigenvalues --- 0.45539 0.45780 0.46085 0.46146 0.47669 Eigenvalues --- 0.48011 0.48623 0.50196 0.50394 0.51360 Eigenvalues --- 0.52464 0.52858 0.53215 0.54615 0.55191 Eigenvalues --- 0.58312 0.61877 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.92972344D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84393 0.15607 Iteration 1 RMS(Cart)= 0.00918387 RMS(Int)= 0.00011945 Iteration 2 RMS(Cart)= 0.00012378 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37884 0.00028 -0.00032 0.00151 0.00119 3.38003 R2 3.20019 0.00037 -0.00035 0.00137 0.00103 3.20122 R3 2.56648 -0.00066 0.00019 -0.00113 -0.00095 2.56554 R4 2.61636 0.00017 -0.00016 0.00123 0.00107 2.61743 R5 1.83103 0.00025 -0.00026 0.00104 0.00079 1.83181 R6 2.67886 0.00049 -0.00013 0.00097 0.00084 2.67970 R7 2.57934 -0.00008 0.00008 -0.00036 -0.00028 2.57906 R8 2.50357 0.00010 0.00009 -0.00005 0.00004 2.50361 R9 2.57661 0.00051 -0.00008 0.00089 0.00082 2.57743 R10 2.50239 -0.00001 -0.00001 0.00004 0.00003 2.50241 R11 2.55403 0.00012 -0.00014 0.00049 0.00034 2.55437 R12 2.74109 -0.00032 0.00015 -0.00091 -0.00077 2.74033 R13 2.54497 -0.00019 -0.00012 0.00024 0.00013 2.54509 R14 2.53841 -0.00046 0.00012 -0.00113 -0.00102 2.53740 R15 2.19951 -0.00019 0.00006 -0.00025 -0.00020 2.19931 R16 2.04353 0.00012 -0.00007 0.00041 0.00034 2.04387 R17 2.04011 0.00010 -0.00008 0.00040 0.00032 2.04043 R18 2.94796 -0.00004 0.00012 -0.00039 -0.00027 2.94769 R19 2.05420 -0.00004 -0.00019 0.00053 0.00033 2.05453 R20 2.06361 0.00007 -0.00017 0.00058 0.00041 2.06401 R21 2.97308 -0.00058 0.00110 -0.00442 -0.00331 2.96977 R22 2.80576 0.00013 -0.00033 0.00147 0.00114 2.80690 R23 2.64860 0.00001 -0.00014 0.00044 0.00029 2.64889 R24 2.64256 0.00001 0.00065 -0.00149 -0.00084 2.64172 R25 2.62639 0.00007 -0.00011 0.00043 0.00032 2.62671 R26 2.04540 0.00008 -0.00003 0.00026 0.00023 2.04563 R27 2.64215 0.00020 0.00016 -0.00030 -0.00014 2.64201 R28 2.62415 -0.00057 0.00004 -0.00056 -0.00053 2.62362 R29 2.05898 -0.00004 -0.00002 0.00002 -0.00000 2.05898 R30 2.59246 -0.00059 0.00000 -0.00062 -0.00062 2.59184 R31 2.61378 -0.00060 -0.00011 -0.00072 -0.00084 2.61295 R32 2.04867 0.00009 -0.00013 0.00028 0.00015 2.04882 R33 2.66150 -0.00008 0.00002 0.00012 0.00014 2.66164 R34 2.04241 0.00000 -0.00006 0.00017 0.00011 2.04252 R35 2.78830 -0.00002 0.00005 -0.00020 -0.00015 2.78815 R36 2.65584 -0.00012 0.00007 -0.00038 -0.00031 2.65553 R37 2.65645 0.00021 0.00008 0.00010 0.00019 2.65664 R38 2.62501 -0.00020 -0.00006 -0.00012 -0.00018 2.62484 R39 2.04795 0.00013 -0.00013 0.00057 0.00045 2.04839 R40 2.65484 0.00014 0.00008 -0.00002 0.00006 2.65490 R41 2.04817 0.00007 -0.00008 0.00035 0.00027 2.04844 R42 2.65668 -0.00004 0.00006 -0.00021 -0.00015 2.65653 R43 2.70779 -0.00001 -0.00011 0.00029 0.00018 2.70797 R44 2.62312 -0.00019 -0.00009 -0.00001 -0.00010 2.62301 R45 2.04844 0.00010 -0.00007 0.00036 0.00029 2.04873 R46 2.04698 0.00000 -0.00008 0.00021 0.00013 2.04711 A1 1.55186 -0.00046 -0.00013 -0.00065 -0.00078 1.55109 A2 1.91095 -0.00017 0.00057 -0.00224 -0.00167 1.90928 A3 1.78726 0.00071 -0.00025 0.00264 0.00239 1.78966 A4 1.78340 0.00074 -0.00026 0.00294 0.00268 1.78608 A5 1.91291 -0.00051 0.00020 -0.00179 -0.00159 1.91132 A6 2.11320 0.00022 0.00006 0.00041 0.00048 2.11367 A7 2.25680 0.00028 -0.00026 0.00138 0.00112 2.25792 A8 1.96434 -0.00030 -0.00032 -0.00011 -0.00042 1.96392 A9 2.01327 -0.00081 0.00027 -0.00328 -0.00301 2.01026 A10 2.14938 0.00039 -0.00012 0.00154 0.00142 2.15080 A11 2.12053 0.00042 -0.00016 0.00172 0.00156 2.12209 A12 1.92793 -0.00013 0.00004 -0.00050 -0.00047 1.92746 A13 2.21409 0.00008 0.00011 -0.00003 0.00008 2.21418 A14 2.14117 0.00005 -0.00014 0.00053 0.00039 2.14155 A15 1.96709 -0.00007 -0.00018 0.00017 -0.00001 1.96707 A16 1.87535 0.00010 0.00037 -0.00012 0.00025 1.87561 A17 1.90420 0.00002 -0.00046 0.00098 0.00052 1.90472 A18 1.91851 -0.00001 0.00055 -0.00155 -0.00100 1.91751 A19 1.88510 -0.00009 -0.00005 -0.00067 -0.00072 1.88438 A20 1.91335 0.00005 -0.00024 0.00126 0.00102 1.91437 A21 1.83159 -0.00021 -0.00064 0.00139 0.00075 1.83234 A22 1.95310 0.00030 -0.00025 0.00128 0.00102 1.95412 A23 1.95852 -0.00019 -0.00100 -0.00041 -0.00141 1.95711 A24 1.93369 0.00019 0.00080 -0.00080 0.00000 1.93369 A25 1.92300 0.00032 0.00028 0.00049 0.00077 1.92378 A26 1.86520 -0.00038 0.00081 -0.00189 -0.00108 1.86412 A27 2.09473 0.00079 -0.00121 0.00415 0.00295 2.09768 A28 2.13083 -0.00082 0.00150 -0.00475 -0.00325 2.12758 A29 2.05659 0.00003 -0.00026 0.00048 0.00022 2.05681 A30 2.07406 -0.00017 0.00021 -0.00092 -0.00071 2.07335 A31 2.13450 0.00023 -0.00027 0.00121 0.00094 2.13544 A32 2.07368 -0.00006 0.00009 -0.00052 -0.00042 2.07326 A33 2.06241 0.00004 -0.00014 0.00036 0.00023 2.06264 A34 2.08813 -0.00011 0.00022 -0.00098 -0.00076 2.08737 A35 2.13155 0.00008 -0.00006 0.00070 0.00064 2.13219 A36 2.07486 -0.00028 0.00017 -0.00091 -0.00074 2.07411 A37 2.06362 0.00021 -0.00011 0.00085 0.00074 2.06436 A38 2.14362 0.00007 -0.00004 0.00008 0.00004 2.14365 A39 2.07320 0.00048 -0.00023 0.00092 0.00069 2.07389 A40 2.04563 -0.00020 0.00080 -0.00235 -0.00155 2.04408 A41 2.08370 0.00033 -0.00103 0.00274 0.00171 2.08541 A42 2.15313 -0.00013 0.00019 -0.00023 -0.00004 2.15308 A43 2.23982 -0.00085 -0.00068 -0.00130 -0.00198 2.23784 A44 2.03484 0.00037 0.00056 0.00002 0.00058 2.03541 A45 2.00853 0.00048 0.00012 0.00128 0.00140 2.00994 A46 1.96078 0.00043 0.00035 0.00022 0.00056 1.96134 A47 2.19458 -0.00066 -0.00048 -0.00053 -0.00101 2.19356 A48 2.12682 0.00022 0.00009 0.00032 0.00041 2.12723 A49 1.95305 0.00005 0.00014 -0.00013 0.00001 1.95306 A50 2.09772 0.00006 -0.00027 0.00107 0.00080 2.09851 A51 2.23238 -0.00012 0.00014 -0.00092 -0.00078 2.23160 A52 1.99465 0.00028 -0.00004 0.00072 0.00068 1.99533 A53 2.10065 -0.00017 0.00011 -0.00061 -0.00050 2.10015 A54 2.18787 -0.00011 -0.00007 -0.00012 -0.00020 2.18767 A55 2.12174 0.00001 -0.00024 0.00066 0.00042 2.12215 A56 2.08353 0.00001 0.00011 -0.00029 -0.00018 2.08335 A57 2.07792 -0.00002 0.00014 -0.00037 -0.00024 2.07768 A58 2.10640 -0.00002 -0.00008 0.00011 0.00002 2.10642 A59 2.10824 -0.00002 0.00013 -0.00041 -0.00028 2.10796 A60 2.06854 0.00005 -0.00005 0.00030 0.00025 2.06879 A61 2.09039 0.00009 -0.00012 0.00059 0.00046 2.09086 A62 2.09823 -0.00004 -0.00011 0.00018 0.00008 2.09830 A63 2.09457 -0.00006 0.00023 -0.00077 -0.00054 2.09403 A64 2.09457 -0.00008 0.00026 -0.00090 -0.00064 2.09393 A65 2.09369 0.00024 -0.00007 0.00084 0.00077 2.09446 A66 2.09493 -0.00016 -0.00020 0.00006 -0.00013 2.09480 A67 2.08999 0.00002 -0.00020 0.00056 0.00037 2.09036 A68 2.09396 -0.00004 0.00025 -0.00082 -0.00057 2.09339 A69 2.09924 0.00003 -0.00005 0.00025 0.00020 2.09944 A70 2.10710 0.00001 0.00001 0.00002 0.00002 2.10712 A71 2.08076 -0.00006 0.00021 -0.00077 -0.00056 2.08020 A72 2.09533 0.00005 -0.00021 0.00075 0.00054 2.09587 A73 3.15446 -0.00107 -0.00300 -0.03679 -0.03979 3.11467 A74 3.14208 -0.00004 -0.00020 -0.00120 -0.00141 3.14068 D1 -0.01211 0.00024 0.00280 0.00339 0.00619 -0.00591 D2 3.08159 0.00015 0.00181 0.00358 0.00539 3.08698 D3 0.00687 -0.00024 -0.00296 -0.00310 -0.00606 0.00080 D4 3.13924 -0.00008 -0.00073 -0.00167 -0.00240 3.13684 D5 -2.92309 -0.00006 -0.00197 0.00500 0.00303 -2.92005 D6 -0.82489 0.00020 -0.00153 0.00559 0.00406 -0.82083 D7 1.27186 -0.00020 -0.00137 0.00377 0.00240 1.27425 D8 -0.00041 0.00018 0.00102 0.00263 0.00364 0.00323 D9 3.13726 -0.00004 -0.00014 -0.00101 -0.00115 3.13611 D10 -0.00319 -0.00007 -0.00026 -0.00103 -0.00130 -0.00448 D11 3.13921 -0.00009 -0.00001 -0.00230 -0.00231 3.13690 D12 -0.00546 0.00015 0.00106 0.00217 0.00323 -0.00223 D13 -3.12401 0.00012 0.00059 0.00229 0.00288 -3.12113 D14 0.00366 -0.00021 -0.00130 -0.00301 -0.00432 -0.00066 D15 -3.13408 0.00001 -0.00016 0.00056 0.00039 -3.13369 D16 0.00571 -0.00006 -0.00051 -0.00073 -0.00125 0.00446 D17 -3.13665 -0.00004 -0.00075 0.00047 -0.00028 -3.13693 D18 3.12180 -0.00002 0.00001 -0.00089 -0.00087 3.12093 D19 -0.02056 -0.00001 -0.00022 0.00032 0.00009 -0.02047 D20 1.79171 0.00007 0.00122 -0.00233 -0.00111 1.79060 D21 -0.32444 0.00006 0.00039 -0.00042 -0.00003 -0.32446 D22 -2.39757 -0.00007 0.00072 -0.00239 -0.00167 -2.39924 D23 -1.32183 0.00004 0.00064 -0.00213 -0.00150 -1.32333 D24 2.84520 0.00003 -0.00019 -0.00022 -0.00041 2.84479 D25 0.77207 -0.00010 0.00014 -0.00220 -0.00206 0.77001 D26 0.01417 -0.00017 -0.00184 -0.00272 -0.00456 0.00961 D27 -3.08165 -0.00006 -0.00087 -0.00288 -0.00375 -3.08540 D28 -0.00907 -0.00001 -0.00045 0.00034 -0.00011 -0.00918 D29 3.13929 0.00005 0.00053 0.00115 0.00168 3.14097 D30 1.13169 0.00010 -0.00108 -0.00279 -0.00387 1.12782 D31 -0.97934 -0.00023 -0.00082 -0.00472 -0.00555 -0.98489 D32 -3.03970 -0.00009 -0.00250 -0.00220 -0.00470 -3.04440 D33 -3.06009 0.00017 -0.00035 -0.00390 -0.00425 -3.06434 D34 1.11206 -0.00016 -0.00009 -0.00583 -0.00592 1.10614 D35 -0.94829 -0.00001 -0.00177 -0.00331 -0.00508 -0.95337 D36 -0.97319 0.00018 -0.00036 -0.00367 -0.00402 -0.97721 D37 -3.08422 -0.00016 -0.00010 -0.00560 -0.00570 -3.08992 D38 1.13861 -0.00001 -0.00178 -0.00307 -0.00485 1.13376 D39 -0.02638 -0.00029 -0.00283 0.00175 -0.00108 -0.02746 D40 -3.11810 -0.00035 -0.00370 0.00455 0.00085 -3.11725 D41 2.01112 -0.00024 -0.00327 0.00377 0.00050 2.01161 D42 -1.08060 -0.00030 -0.00415 0.00657 0.00243 -1.07817 D43 -2.17684 0.00002 -0.00197 0.00275 0.00077 -2.17607 D44 1.01463 -0.00004 -0.00284 0.00555 0.00271 1.01733 D45 0.12987 -0.00013 -0.00141 -0.00073 -0.00214 0.12773 D46 -3.01274 -0.00013 -0.00193 0.00060 -0.00133 -3.01407 D47 -1.90416 0.00005 -0.00017 -0.00252 -0.00270 -1.90685 D48 1.23642 0.00005 -0.00070 -0.00119 -0.00189 1.23453 D49 2.27695 -0.00013 -0.00180 -0.00069 -0.00249 2.27447 D50 -0.86565 -0.00013 -0.00233 0.00065 -0.00168 -0.86733 D51 -3.11224 0.00001 -0.00064 0.00180 0.00116 -3.11108 D52 -0.01809 -0.00012 0.00052 -0.00385 -0.00333 -0.02143 D53 -0.01843 0.00004 0.00024 -0.00103 -0.00079 -0.01923 D54 3.07572 -0.00009 0.00140 -0.00669 -0.00529 3.07043 D55 0.05176 -0.00023 0.00154 -0.00665 -0.00510 0.04666 D56 -3.13107 0.00002 0.00031 -0.00198 -0.00166 -3.13273 D57 -3.04099 -0.00030 0.00071 -0.00401 -0.00329 -3.04429 D58 0.05936 -0.00006 -0.00052 0.00066 0.00015 0.05950 D59 -3.13922 -0.00008 -0.00038 -0.00069 -0.00107 -3.14029 D60 -0.04802 0.00001 0.00003 0.00131 0.00134 -0.04667 D61 0.04815 0.00003 -0.00149 0.00472 0.00323 0.05137 D62 3.13935 0.00013 -0.00108 0.00671 0.00564 -3.13820 D63 -3.11687 0.00004 0.00037 0.00086 0.00123 -3.11564 D64 0.07344 0.00005 0.00012 0.00034 0.00046 0.07390 D65 0.07583 -0.00006 -0.00003 -0.00121 -0.00124 0.07459 D66 -3.01704 -0.00005 -0.00029 -0.00172 -0.00201 -3.01905 D67 -0.03515 0.00004 -0.00022 0.00079 0.00056 -0.03459 D68 3.05536 0.00004 0.00004 0.00135 0.00139 3.05675 D69 3.06738 0.00026 -0.00070 0.00412 0.00342 3.07080 D70 -0.03212 0.00002 0.00051 -0.00053 -0.00002 -0.03214 D71 0.06777 -0.00003 0.00027 -0.00165 -0.00138 0.06640 D72 -3.12598 -0.00011 -0.00081 -0.00144 -0.00225 -3.12823 D73 -3.07282 -0.00003 0.00079 -0.00296 -0.00218 -3.07499 D74 0.01662 -0.00011 -0.00029 -0.00276 -0.00305 0.01357 D75 -0.00045 0.00020 0.00265 0.00232 0.00497 0.00453 D76 3.13398 0.00013 0.00162 0.00147 0.00309 3.13707 D77 -3.13195 0.00002 0.00021 0.00074 0.00095 -3.13099 D78 0.00248 -0.00004 -0.00082 -0.00011 -0.00094 0.00155 D79 -3.08286 -0.00005 -0.00061 -0.00143 -0.00205 -3.08490 D80 0.05828 -0.00004 -0.00053 -0.00125 -0.00178 0.05650 D81 0.06630 0.00002 0.00048 -0.00054 -0.00005 0.06625 D82 -3.07574 0.00003 0.00056 -0.00035 0.00021 -3.07554 D83 -3.13961 0.00000 -0.00001 0.00010 0.00009 -3.13952 D84 0.00671 0.00000 -0.00006 0.00024 0.00019 0.00690 D85 0.00243 -0.00001 -0.00009 -0.00008 -0.00017 0.00226 D86 -3.13443 -0.00001 -0.00013 0.00006 -0.00007 -3.13450 D87 3.13979 -0.00000 0.00001 -0.00015 -0.00014 3.13965 D88 -0.00045 -0.00001 0.00000 -0.00033 -0.00033 -0.00077 D89 -0.00224 0.00001 0.00008 0.00004 0.00012 -0.00213 D90 3.14071 0.00000 0.00007 -0.00015 -0.00007 3.14063 D91 -0.00086 0.00000 0.00002 0.00006 0.00008 -0.00077 D92 -3.14086 0.00000 0.00000 0.00010 0.00010 -3.14076 D93 3.13611 0.00000 0.00007 -0.00008 -0.00001 3.13610 D94 -0.00390 0.00000 0.00005 -0.00004 0.00001 -0.00389 D95 -0.00094 0.00000 0.00005 0.00001 0.00006 -0.00088 D96 3.14124 0.00000 0.00002 -0.00000 0.00002 3.14126 D97 3.13907 0.00000 0.00007 -0.00003 0.00003 3.13911 D98 -0.00193 0.00000 0.00004 -0.00005 -0.00000 -0.00194 D99 0.00113 -0.00001 -0.00005 -0.00005 -0.00011 0.00102 D100 -3.14105 -0.00000 -0.00002 -0.00001 -0.00003 -3.14108 D101 -3.14106 -0.00000 -0.00003 -0.00004 -0.00007 -3.14112 D102 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D103 0.00048 0.00000 -0.00001 0.00003 0.00002 0.00050 D104 3.14071 0.00001 -0.00000 0.00021 0.00021 3.14092 D105 -3.14053 -0.00000 -0.00004 -0.00001 -0.00005 -3.14058 D106 -0.00031 0.00000 -0.00003 0.00017 0.00014 -0.00017 Item Value Threshold Converged? Maximum Force 0.001075 0.000002 NO RMS Force 0.000241 0.000001 NO Maximum Displacement 0.080260 0.000006 NO RMS Displacement 0.009194 0.000004 NO Predicted change in Energy=-4.475630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179001 5.331529 7.732001 2 9 0 -0.367656 7.456714 1.382147 3 9 0 2.924606 10.165357 4.798946 4 8 0 2.672036 5.919528 5.011208 5 1 0 1.723322 5.723848 4.975177 6 7 0 5.259466 6.051818 1.663742 7 7 0 4.960994 8.130730 2.525730 8 7 0 4.757764 7.180196 3.482520 9 7 0 1.854744 7.718652 8.753629 10 7 0 -0.057489 9.130904 16.005432 11 6 0 5.256940 7.401420 1.460796 12 6 0 4.937707 5.953019 2.945128 13 6 0 4.377983 7.546164 4.833325 14 6 0 2.860132 7.321281 5.113854 15 6 0 1.978730 8.109914 4.079007 16 6 0 1.160899 7.416103 3.176434 17 6 0 0.421418 8.141179 2.249333 18 6 0 0.424876 9.539036 2.223907 19 6 0 1.261002 10.222602 3.096359 20 6 0 2.023844 9.503674 3.980861 21 6 0 2.505104 7.836421 6.461016 22 6 0 2.171771 7.114687 7.592335 23 6 0 1.760238 5.491275 9.365647 24 6 0 1.630430 6.841438 9.745149 25 6 0 1.270436 7.318000 11.094290 26 6 0 1.095797 6.427533 12.167270 27 6 0 0.754443 6.896508 13.429360 28 6 0 0.582153 8.274982 13.638888 29 6 0 0.756414 9.174601 12.572810 30 6 0 1.097364 8.695491 11.315489 31 6 0 0.229585 8.763607 14.939049 32 1 0 5.486104 7.857883 0.507425 33 1 0 4.824771 5.043748 3.516381 34 1 0 1.120559 6.334823 3.144555 35 1 0 -0.264916 10.044754 1.548933 36 1 0 2.504160 8.913553 6.584517 37 1 0 1.620621 4.613105 9.980121 38 1 0 1.228674 5.360559 12.029843 39 1 0 0.622357 6.202940 14.251884 40 1 0 0.623803 10.238281 12.735180 41 1 0 1.232300 9.384109 10.490199 42 1 0 4.627311 8.595618 4.969373 43 1 0 4.945202 6.938414 5.541749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.163973 0.000000 3 F 5.703037 5.463539 0.000000 4 O 2.826931 4.977224 4.258628 0.000000 5 H 2.821636 4.503874 4.604470 0.969354 0.000000 6 N 6.843380 5.806680 5.674705 4.232945 4.855665 7 N 6.533014 5.491502 3.667983 4.038112 4.719682 8 N 5.303365 5.545986 3.742276 2.876879 3.681958 9 N 2.616720 7.703663 4.771843 4.232084 4.274718 10 N 9.374796 14.722078 11.642521 11.774388 11.681004 11 C 7.286025 5.625417 4.921623 4.634993 5.258477 12 C 5.559754 5.731569 5.023247 3.066443 3.808659 13 C 4.259396 5.868537 2.995607 2.363862 3.223070 14 C 3.358235 4.935848 2.862183 1.418037 1.965544 15 C 4.593897 3.633904 2.374413 2.479408 2.561575 16 C 5.112256 2.357456 3.647137 2.808855 2.532888 17 C 6.406472 1.357624 4.106553 4.198687 3.868937 18 C 7.149766 2.381749 3.643042 5.091131 4.879663 19 C 6.801065 3.638844 2.381105 4.916718 4.897192 20 C 5.612657 4.081989 1.385085 3.785218 3.919958 21 C 2.827761 5.847379 2.891781 2.409209 2.698494 22 C 1.788634 6.718044 4.204327 2.888059 2.997508 23 C 1.694014 8.492771 6.637586 4.469442 4.396781 24 C 2.575562 8.620366 6.098217 4.934071 4.900027 25 C 4.009556 9.850295 7.104581 6.397194 6.339556 26 C 4.695335 10.932510 8.462155 7.345190 7.253631 27 C 6.077699 12.112319 9.480455 8.688897 8.589940 28 C 6.790078 12.320690 9.338371 9.184370 9.103321 29 C 6.342428 11.377416 8.131150 8.452392 8.400395 30 C 5.032650 10.116923 6.925651 7.066082 7.030081 31 C 8.217112 13.632838 10.585354 10.612087 10.523789 32 H 8.337499 5.932333 5.504804 5.653340 6.218797 33 H 4.985416 6.110537 5.611282 2.763289 3.494225 34 H 4.813684 2.565055 4.545832 2.462508 2.021828 35 H 8.149696 2.595443 4.555237 6.134373 5.861952 36 H 3.775360 6.118363 2.220822 3.386395 3.657034 37 H 2.425276 9.271705 7.705352 5.244264 5.127744 38 H 4.401751 10.968846 8.845798 7.187279 7.081311 39 H 6.759540 12.968508 10.505195 9.469509 9.354087 40 H 7.178208 11.730792 8.263342 9.083316 9.044706 41 H 4.992726 9.446234 5.988707 6.640445 6.637325 42 H 4.927536 6.254198 2.322139 3.314560 4.084146 43 H 3.877002 6.767377 3.879140 2.546936 3.489510 6 7 8 9 10 6 N 0.000000 7 N 2.270239 0.000000 8 N 2.198385 1.363915 0.000000 9 N 8.039712 6.971752 6.041693 0.000000 10 N 15.602399 14.418318 13.557848 7.631496 0.000000 11 C 1.364778 1.324221 2.094155 8.053632 15.581422 12 C 1.324855 2.217851 1.351715 6.808877 14.339542 13 C 3.613356 2.450840 1.450118 4.665327 12.124388 14 C 4.389944 3.430338 2.506424 3.796929 11.419883 15 C 4.564263 3.362589 2.990519 4.692606 12.142002 16 C 4.576872 3.921075 3.617565 5.628327 13.000315 17 C 5.302363 4.547995 4.609570 6.673742 13.799970 18 C 5.987298 4.759285 5.091380 6.927885 13.796002 19 C 5.952776 4.288530 4.651096 6.215063 13.022073 20 C 5.268169 3.553764 3.622322 5.098452 12.209063 21 C 5.812500 4.648063 3.791642 2.385983 9.966868 22 C 6.768439 5.872189 4.856154 1.346805 8.933920 23 C 8.478098 7.999752 6.815336 2.311862 7.787026 24 C 8.893961 8.054499 7.008245 1.342733 6.876181 25 C 10.317500 9.364879 8.373738 2.445532 5.400864 26 C 11.304928 10.526154 9.455231 3.727725 4.834230 27 C 12.626896 11.751916 10.725982 4.873299 3.505411 28 C 13.046986 11.945600 11.035674 5.078853 2.596589 29 C 12.208072 10.941297 10.130243 4.232287 3.528065 30 C 10.838280 9.618028 8.777816 2.844462 4.849622 31 C 14.452933 13.299521 12.420292 6.480161 1.163826 32 H 2.156456 2.103269 3.137025 9.011440 16.508792 33 H 2.153471 3.244905 2.137767 6.588243 14.018477 34 H 4.404935 4.284527 3.749418 5.823721 13.213933 35 H 6.817296 5.650466 6.096866 7.862020 14.486839 36 H 6.324181 4.808596 4.207807 2.560191 9.765394 37 H 9.190933 8.893803 7.658358 3.347165 7.715629 38 H 11.143661 10.579803 9.424558 4.084867 5.628057 39 H 13.415921 12.650804 11.577384 5.834977 3.479956 40 H 12.711907 11.290964 10.585520 4.869958 3.519231 41 H 10.258098 8.882955 8.148233 2.485329 5.669697 42 H 4.218736 2.509753 2.056981 4.772504 12.001186 43 H 3.990458 3.243184 2.081830 4.525027 11.803499 11 12 13 14 15 11 C 0.000000 12 C 2.098336 0.000000 13 C 3.488190 2.533119 0.000000 14 C 4.369890 3.300277 1.559853 0.000000 15 C 4.254838 3.833200 2.577445 1.571534 0.000000 16 C 4.440853 4.056894 3.621026 2.578755 1.401735 17 C 4.954927 5.066462 4.762926 3.850330 2.402896 18 C 5.338593 5.809072 5.138838 4.381861 2.810383 19 C 5.157678 5.636521 4.460487 3.878810 2.438069 20 C 4.606854 4.708555 3.178130 2.597286 1.397940 21 C 5.723987 4.671855 2.498260 1.485348 2.454757 22 C 6.869953 5.531402 3.558887 2.580579 3.656667 23 C 8.852245 7.178620 5.622909 4.757776 5.903691 24 C 9.060666 7.613649 5.672010 4.815736 5.816829 25 C 10.426091 9.039960 6.993467 6.188114 7.095280 26 C 11.527886 10.001667 8.112387 7.325458 8.308427 27 C 12.797419 11.327356 9.351145 8.588481 9.507909 28 C 13.073740 11.777898 9.616519 8.875525 9.662763 29 C 12.119231 10.979711 8.698689 7.968466 8.647097 30 C 10.774584 9.608971 7.355397 6.592122 7.313437 31 C 14.449677 13.187872 10.991680 10.273001 11.019407 32 H 1.081569 3.141916 4.476440 5.329433 5.012124 33 H 3.157660 1.079750 2.862874 3.405713 4.221122 34 H 4.591549 3.841375 3.863949 2.806662 2.181882 35 H 6.122571 6.764536 6.211820 5.467348 3.896002 36 H 6.009730 5.285079 2.906482 2.196564 2.683186 37 H 9.673490 7.892373 6.534171 5.705362 6.868701 38 H 11.493337 9.830564 8.153827 7.371363 8.446143 39 H 13.657512 12.104852 10.228305 9.474276 10.438569 40 H 12.515010 11.524685 9.153179 8.461363 9.016380 41 H 10.082604 9.079126 6.728565 5.984161 6.579066 42 H 3.759342 3.343238 1.087211 2.183513 2.836131 43 H 4.118948 2.777319 1.092228 2.162683 3.508843 16 17 18 19 20 16 C 0.000000 17 C 1.389995 0.000000 18 C 2.440468 1.398092 0.000000 19 C 2.809426 2.398891 1.388360 0.000000 20 C 2.397860 2.724399 2.375887 1.371542 0.000000 21 C 3.573798 4.708811 5.017902 4.308430 3.026964 22 C 4.540142 5.715339 6.144032 5.540978 4.332654 23 C 6.509264 7.710795 8.316971 7.870112 6.720473 24 C 6.610500 7.703135 8.080809 7.468277 6.361548 25 C 7.919220 8.923661 9.183227 8.509036 7.479683 26 C 9.045254 10.087460 10.440405 9.834189 8.794385 27 C 10.274126 11.254027 11.517541 10.866941 9.883462 28 C 10.513589 11.391475 11.485833 10.742392 9.842035 29 C 9.568061 10.380480 10.360623 9.547567 8.691159 30 C 8.239240 9.108202 9.155363 8.361396 7.436954 31 C 11.876120 12.706420 12.740262 11.976719 11.128744 32 H 5.101585 5.363352 5.602554 5.490534 5.173068 33 H 4.378080 5.530733 6.421618 6.300587 5.286954 34 H 1.082502 2.133810 3.405664 3.890614 3.399552 35 H 3.404632 2.141311 1.089566 2.180501 3.383115 36 H 3.957491 4.871160 4.871301 3.927633 2.712558 37 H 7.372807 8.581986 9.265714 8.887179 7.750572 38 H 9.089153 10.200093 10.689347 10.170922 9.087563 39 H 11.154702 12.159703 12.483620 11.874817 10.879013 40 H 9.981121 10.695410 10.536384 9.659873 8.895946 41 H 7.574253 8.373427 8.307077 7.441288 6.558378 42 H 4.076996 5.029380 5.107649 4.181781 2.929123 43 H 4.488190 5.722873 6.180992 5.508099 4.189423 21 22 23 24 25 21 C 0.000000 22 C 1.382713 0.000000 23 C 3.806760 2.439152 0.000000 24 C 3.541268 2.236587 1.408479 0.000000 25 C 4.822903 3.621799 2.562232 1.475428 0.000000 26 C 6.044208 4.749729 3.027730 2.514720 1.405246 27 C 7.246107 6.010597 4.415888 3.787320 2.428262 28 C 7.443919 6.358772 5.234262 4.279619 2.804377 29 C 6.496358 5.572397 4.986025 3.768716 2.428417 30 C 5.126952 4.185113 3.808974 2.487497 1.405833 31 C 8.826931 7.775939 6.641827 5.712591 4.237373 32 H 6.658233 7.857041 9.897020 10.061557 11.408112 33 H 4.674479 5.285887 6.618577 7.227244 8.673536 34 H 3.894955 4.636376 6.310527 6.639613 8.011702 35 H 6.056262 7.144610 9.270191 9.001751 10.045214 36 H 1.084189 2.088564 4.472146 3.879002 4.940234 37 H 4.853471 3.501885 1.080857 2.240708 2.946261 38 H 6.226637 4.863936 2.719851 2.752133 2.169926 39 H 8.179891 6.897939 5.067203 4.662033 3.410831 40 H 6.976630 6.213043 5.931215 4.635960 3.411554 41 H 4.499965 3.798750 4.086257 2.679325 2.152949 42 H 2.702802 3.886227 6.097891 5.904784 7.100388 43 H 2.757815 3.453678 5.182702 5.354035 6.669235 26 27 28 29 30 26 C 0.000000 27 C 1.389004 0.000000 28 C 2.417139 1.404911 0.000000 29 C 2.797504 2.433801 1.405776 0.000000 30 C 2.422637 2.796853 2.416704 1.388038 0.000000 31 C 3.726973 2.457783 1.432996 2.458771 3.726643 32 H 12.540840 13.794537 14.023482 13.026021 11.695164 33 H 9.521449 10.875084 11.441409 10.753343 9.383756 34 H 9.023225 10.306636 10.685744 9.853371 8.505142 35 H 11.299775 12.332684 12.248128 11.105230 9.952986 36 H 6.271436 7.347234 7.339349 6.243590 4.940518 37 H 2.889845 4.226280 5.279615 5.317531 4.326994 38 H 1.083962 2.131357 3.391294 3.881335 3.413110 39 H 2.149466 1.083987 2.161189 3.415850 3.880832 40 H 3.881637 3.415611 2.161705 1.084143 2.149415 41 H 3.401844 3.880100 3.401044 2.146539 1.083284 42 H 8.305534 9.458195 9.572179 8.551685 7.262485 43 H 7.679612 8.931888 9.294421 8.484238 7.157461 31 32 33 34 35 31 C 0.000000 32 H 15.385809 0.000000 33 H 12.861977 4.172593 0.000000 34 H 12.074888 5.322795 3.940345 0.000000 35 H 13.460352 6.240303 7.401745 4.269560 0.000000 36 H 8.659930 6.851093 5.456563 4.516363 5.857005 37 H 6.614576 10.733243 7.227169 7.066776 10.205047 38 H 4.587199 12.535089 9.247233 8.939196 11.576786 39 H 2.680202 14.673276 11.586848 11.119278 13.300817 40 H 2.680879 13.372594 11.384971 10.366477 11.223163 41 H 4.602470 10.958102 8.965419 7.954189 9.089794 42 H 10.897828 4.603342 3.842650 4.553950 6.142743 43 H 10.671346 5.146107 2.776037 4.553982 7.262043 36 37 38 39 40 36 H 0.000000 37 H 5.550190 0.000000 38 H 6.625874 2.216680 0.000000 39 H 8.347282 4.666054 2.452487 0.000000 40 H 6.566682 6.342444 4.965435 4.310959 0.000000 41 H 4.134417 4.813881 4.308071 4.964085 2.477866 42 H 2.686548 7.071647 8.477416 10.388916 8.890117 43 H 3.308659 6.013239 7.641830 9.751633 9.017154 41 42 43 41 H 0.000000 42 H 6.528962 0.000000 43 H 6.652385 1.781852 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3096843 0.0578064 0.0546174 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6522588142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.003192 0.000188 -0.001691 Rot= 1.000000 -0.000091 -0.000024 -0.000116 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 Symmetry not 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= 37701075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2528. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2043 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2869 1379. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75112547 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000866 -0.000223188 -0.000214760 2 9 0.000173251 0.000103294 0.000186117 3 9 -0.000208615 0.000275637 -0.000037488 4 8 -0.000124225 -0.000352266 0.000170729 5 1 0.000109422 -0.000008962 -0.000050666 6 7 -0.000159922 -0.000288886 0.000160095 7 7 -0.000157939 0.000282213 -0.000010718 8 7 0.000009777 -0.000014814 0.000038562 9 7 -0.000004794 0.000024296 -0.000170614 10 7 0.000000125 0.001022050 -0.000267103 11 6 0.000089700 -0.000078297 0.000457363 12 6 0.000103342 -0.000066677 -0.000473642 13 6 0.000292551 0.000010216 -0.000109399 14 6 0.000299390 0.000629926 -0.000434672 15 6 -0.000175569 -0.000750130 -0.000148015 16 6 0.000072275 0.000183997 0.000098458 17 6 -0.000149047 -0.000449081 -0.000118014 18 6 0.000116944 0.000609666 0.000059165 19 6 0.000146266 -0.000575388 0.000084335 20 6 -0.000306724 0.000751518 -0.000082971 21 6 -0.000159947 0.000059007 0.000289047 22 6 -0.000036751 0.000249902 0.000141944 23 6 -0.000000574 0.000146256 0.000206088 24 6 0.000055839 -0.000227433 -0.000192471 25 6 0.000008116 -0.000027229 0.000038110 26 6 -0.000042536 0.000041516 0.000140823 27 6 -0.000010000 -0.000237424 0.000143528 28 6 0.000004786 0.001303558 -0.000405096 29 6 0.000082495 -0.000167362 -0.000257863 30 6 -0.000047588 0.000292063 0.000085268 31 6 0.000001552 -0.002187500 0.000596076 32 1 -0.000025864 -0.000016640 0.000070884 33 1 0.000021121 0.000019938 -0.000023927 34 1 -0.000009676 -0.000041137 -0.000028412 35 1 0.000025495 -0.000004470 0.000056193 36 1 0.000056128 -0.000059470 0.000019342 37 1 -0.000002969 0.000043452 -0.000011241 38 1 -0.000020241 0.000036608 0.000045760 39 1 0.000005792 -0.000004914 -0.000022304 40 1 0.000010682 0.000004685 -0.000030483 41 1 -0.000004962 -0.000036568 0.000033349 42 1 -0.000011800 -0.000238026 0.000060472 43 1 -0.000026169 -0.000033934 -0.000091848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187500 RMS 0.000319531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317523 RMS 0.000210927 Search for a local minimum. Step number 6 out of a maximum of 236 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 3 2 4 5 6 DE= 5.42D-06 DEPred=-4.48D-05 R=-1.21D-01 Trust test=-1.21D-01 RLast= 4.92D-02 DXMaxT set to 1.29D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00831 0.01024 0.01053 0.01080 Eigenvalues --- 0.01255 0.01376 0.01491 0.01579 0.01617 Eigenvalues --- 0.01650 0.01733 0.01758 0.01908 0.01967 Eigenvalues --- 0.02020 0.02021 0.02037 0.02082 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02151 0.02161 Eigenvalues --- 0.02162 0.02166 0.02194 0.02239 0.02244 Eigenvalues --- 0.02265 0.02399 0.02404 0.02450 0.02485 Eigenvalues --- 0.03337 0.04400 0.05362 0.05807 0.07066 Eigenvalues --- 0.07279 0.07956 0.09403 0.11606 0.12912 Eigenvalues --- 0.15648 0.15989 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16029 Eigenvalues --- 0.16180 0.17102 0.19699 0.21503 0.22098 Eigenvalues --- 0.22296 0.22968 0.23364 0.23489 0.23638 Eigenvalues --- 0.23700 0.23925 0.24444 0.24889 0.24977 Eigenvalues --- 0.24985 0.24997 0.24999 0.25136 0.25664 Eigenvalues --- 0.26058 0.26344 0.27148 0.28092 0.31931 Eigenvalues --- 0.33214 0.34353 0.34794 0.34996 0.35009 Eigenvalues --- 0.35149 0.35336 0.35382 0.35398 0.35537 Eigenvalues --- 0.35615 0.35813 0.35874 0.35929 0.36397 Eigenvalues --- 0.38703 0.40547 0.41132 0.41572 0.41882 Eigenvalues --- 0.42375 0.43307 0.43534 0.44768 0.44857 Eigenvalues --- 0.45160 0.45775 0.46087 0.46144 0.47606 Eigenvalues --- 0.47889 0.48711 0.50176 0.50505 0.51999 Eigenvalues --- 0.52495 0.52714 0.53294 0.54748 0.55060 Eigenvalues --- 0.58298 0.62032 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.62517220D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52368 0.45257 0.02374 Iteration 1 RMS(Cart)= 0.00627071 RMS(Int)= 0.00006884 Iteration 2 RMS(Cart)= 0.00007067 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38003 0.00016 -0.00062 0.00118 0.00056 3.38059 R2 3.20122 0.00012 -0.00054 0.00091 0.00037 3.20159 R3 2.56554 -0.00027 0.00048 -0.00090 -0.00042 2.56511 R4 2.61743 -0.00003 -0.00053 0.00103 0.00049 2.61793 R5 1.83181 -0.00010 -0.00041 0.00062 0.00020 1.83202 R6 2.67970 0.00035 -0.00042 0.00092 0.00050 2.68020 R7 2.57906 0.00010 0.00014 -0.00019 -0.00004 2.57902 R8 2.50361 -0.00045 -0.00001 -0.00020 -0.00021 2.50341 R9 2.57743 -0.00016 -0.00040 0.00057 0.00017 2.57760 R10 2.50241 -0.00008 -0.00002 -0.00001 -0.00003 2.50238 R11 2.55437 0.00021 -0.00018 0.00041 0.00023 2.55460 R12 2.74033 -0.00020 0.00039 -0.00080 -0.00041 2.73991 R13 2.54509 -0.00018 -0.00008 0.00005 -0.00002 2.54507 R14 2.53740 0.00002 0.00050 -0.00089 -0.00038 2.53701 R15 2.19931 0.00008 0.00010 -0.00015 -0.00004 2.19927 R16 2.04387 -0.00007 -0.00017 0.00022 0.00005 2.04391 R17 2.04043 -0.00003 -0.00016 0.00024 0.00008 2.04051 R18 2.94769 0.00006 0.00015 -0.00015 0.00000 2.94770 R19 2.05453 -0.00022 -0.00019 0.00012 -0.00007 2.05446 R20 2.06401 -0.00005 -0.00022 0.00029 0.00007 2.06409 R21 2.96977 0.00018 0.00175 -0.00251 -0.00077 2.96900 R22 2.80690 0.00020 -0.00059 0.00126 0.00066 2.80757 R23 2.64889 -0.00014 -0.00016 0.00017 0.00001 2.64890 R24 2.64172 0.00075 0.00050 -0.00011 0.00039 2.64211 R25 2.62671 -0.00005 -0.00017 0.00023 0.00006 2.62677 R26 2.04563 0.00004 -0.00012 0.00025 0.00013 2.04576 R27 2.64201 0.00028 0.00009 0.00001 0.00010 2.64211 R28 2.62362 -0.00035 0.00026 -0.00058 -0.00033 2.62329 R29 2.05898 -0.00005 -0.00000 -0.00004 -0.00004 2.05894 R30 2.59184 -0.00046 0.00029 -0.00074 -0.00044 2.59140 R31 2.61295 -0.00014 0.00038 -0.00081 -0.00043 2.61252 R32 2.04882 -0.00006 -0.00009 -0.00001 -0.00010 2.04872 R33 2.66164 -0.00015 -0.00006 0.00008 0.00002 2.66166 R34 2.04252 -0.00004 -0.00006 0.00006 -0.00000 2.04252 R35 2.78815 0.00011 0.00008 -0.00003 0.00005 2.78820 R36 2.65553 0.00009 0.00016 -0.00020 -0.00004 2.65549 R37 2.65664 0.00013 -0.00008 0.00024 0.00016 2.65680 R38 2.62484 -0.00017 0.00007 -0.00025 -0.00018 2.62466 R39 2.04839 -0.00004 -0.00023 0.00033 0.00010 2.04849 R40 2.65490 0.00005 -0.00002 0.00007 0.00005 2.65495 R41 2.04844 -0.00001 -0.00014 0.00022 0.00007 2.04851 R42 2.65653 0.00011 0.00008 -0.00005 0.00003 2.65656 R43 2.70797 -0.00010 -0.00010 0.00009 -0.00002 2.70795 R44 2.62301 -0.00016 0.00004 -0.00018 -0.00015 2.62287 R45 2.04873 -0.00000 -0.00015 0.00024 0.00009 2.04883 R46 2.04711 -0.00005 -0.00007 0.00007 -0.00000 2.04711 A1 1.55109 -0.00013 0.00035 -0.00076 -0.00040 1.55068 A2 1.90928 0.00006 0.00088 -0.00130 -0.00042 1.90887 A3 1.78966 -0.00020 -0.00118 0.00168 0.00050 1.79016 A4 1.78608 -0.00032 -0.00132 0.00179 0.00048 1.78655 A5 1.91132 0.00013 0.00079 -0.00112 -0.00033 1.91099 A6 2.11367 -0.00015 -0.00022 0.00017 -0.00005 2.11363 A7 2.25792 0.00002 -0.00057 0.00095 0.00038 2.25830 A8 1.96392 -0.00007 0.00015 -0.00043 -0.00027 1.96365 A9 2.01026 0.00033 0.00148 -0.00202 -0.00055 2.00971 A10 2.15080 -0.00015 -0.00070 0.00098 0.00029 2.15109 A11 2.12209 -0.00018 -0.00077 0.00102 0.00025 2.12235 A12 1.92746 0.00006 0.00023 -0.00033 -0.00010 1.92736 A13 2.21418 -0.00004 -0.00002 -0.00001 -0.00003 2.21415 A14 2.14155 -0.00002 -0.00021 0.00033 0.00012 2.14168 A15 1.96707 -0.00019 -0.00002 -0.00027 -0.00029 1.96678 A16 1.87561 0.00012 -0.00006 0.00060 0.00053 1.87614 A17 1.90472 -0.00001 -0.00032 0.00014 -0.00017 1.90454 A18 1.91751 0.00008 0.00056 -0.00059 -0.00004 1.91748 A19 1.88438 0.00004 0.00033 -0.00069 -0.00036 1.88403 A20 1.91437 -0.00003 -0.00052 0.00086 0.00034 1.91471 A21 1.83234 -0.00031 -0.00045 -0.00012 -0.00057 1.83177 A22 1.95412 -0.00003 -0.00052 0.00022 -0.00030 1.95381 A23 1.95711 0.00002 0.00052 -0.00190 -0.00138 1.95573 A24 1.93369 0.00041 0.00012 0.00100 0.00112 1.93481 A25 1.92378 0.00011 -0.00033 0.00110 0.00077 1.92455 A26 1.86412 -0.00019 0.00064 -0.00023 0.00040 1.86452 A27 2.09768 -0.00029 -0.00159 0.00168 0.00009 2.09777 A28 2.12758 0.00047 0.00178 -0.00164 0.00014 2.12772 A29 2.05681 -0.00017 -0.00015 -0.00007 -0.00022 2.05659 A30 2.07335 0.00009 0.00037 -0.00040 -0.00003 2.07332 A31 2.13544 -0.00002 -0.00049 0.00066 0.00017 2.13561 A32 2.07326 -0.00007 0.00022 -0.00042 -0.00020 2.07306 A33 2.06264 -0.00005 -0.00013 0.00012 -0.00001 2.06263 A34 2.08737 0.00006 0.00040 -0.00058 -0.00018 2.08719 A35 2.13219 -0.00001 -0.00031 0.00055 0.00023 2.13242 A36 2.07411 -0.00010 0.00038 -0.00071 -0.00033 2.07379 A37 2.06436 0.00007 -0.00037 0.00069 0.00032 2.06468 A38 2.14365 0.00003 -0.00003 0.00004 0.00001 2.14367 A39 2.07389 0.00030 -0.00036 0.00075 0.00039 2.07428 A40 2.04408 0.00047 0.00086 -0.00060 0.00026 2.04434 A41 2.08541 -0.00036 -0.00097 0.00068 -0.00029 2.08512 A42 2.15308 -0.00010 0.00005 -0.00001 0.00004 2.15312 A43 2.23784 -0.00015 0.00084 -0.00191 -0.00108 2.23676 A44 2.03541 0.00008 -0.00019 0.00070 0.00051 2.03592 A45 2.00994 0.00006 -0.00065 0.00122 0.00057 2.01051 A46 1.96134 0.00010 -0.00022 0.00053 0.00032 1.96166 A47 2.19356 -0.00013 0.00041 -0.00092 -0.00051 2.19305 A48 2.12723 0.00002 -0.00018 0.00036 0.00018 2.12741 A49 1.95306 0.00003 0.00002 0.00003 0.00005 1.95311 A50 2.09851 0.00000 -0.00042 0.00070 0.00028 2.09879 A51 2.23160 -0.00003 0.00039 -0.00072 -0.00033 2.23127 A52 1.99533 0.00007 -0.00033 0.00063 0.00030 1.99563 A53 2.10015 0.00001 0.00025 -0.00037 -0.00012 2.10003 A54 2.18767 -0.00008 0.00008 -0.00027 -0.00019 2.18749 A55 2.12215 -0.00006 -0.00024 0.00029 0.00005 2.12220 A56 2.08335 0.00005 0.00010 -0.00011 -0.00000 2.08334 A57 2.07768 0.00001 0.00013 -0.00018 -0.00004 2.07764 A58 2.10642 0.00006 -0.00002 0.00011 0.00009 2.10651 A59 2.10796 0.00001 0.00015 -0.00018 -0.00003 2.10793 A60 2.06879 -0.00007 -0.00013 0.00007 -0.00006 2.06874 A61 2.09086 -0.00008 -0.00024 0.00026 0.00002 2.09088 A62 2.09830 0.00002 -0.00005 0.00010 0.00004 2.09835 A63 2.09403 0.00006 0.00029 -0.00036 -0.00007 2.09396 A64 2.09393 0.00006 0.00034 -0.00046 -0.00012 2.09381 A65 2.09446 -0.00050 -0.00038 -0.00003 -0.00040 2.09405 A66 2.09480 0.00044 0.00003 0.00049 0.00052 2.09532 A67 2.09036 0.00002 -0.00020 0.00035 0.00015 2.09050 A68 2.09339 0.00002 0.00031 -0.00044 -0.00013 2.09326 A69 2.09944 -0.00004 -0.00011 0.00008 -0.00002 2.09942 A70 2.10712 -0.00007 -0.00001 -0.00008 -0.00009 2.10703 A71 2.08020 0.00003 0.00030 -0.00044 -0.00014 2.08006 A72 2.09587 0.00004 -0.00029 0.00052 0.00023 2.09610 A73 3.11467 0.00232 0.01850 0.01387 0.03237 3.14704 A74 3.14068 0.00005 0.00064 -0.00023 0.00041 3.14108 D1 -0.00591 -0.00003 -0.00252 0.00408 0.00155 -0.00436 D2 3.08698 -0.00002 -0.00229 0.00361 0.00132 3.08830 D3 0.00080 0.00003 0.00244 -0.00401 -0.00158 -0.00077 D4 3.13684 0.00001 0.00103 -0.00169 -0.00066 3.13618 D5 -2.92005 -0.00008 -0.00174 0.00357 0.00183 -2.91823 D6 -0.82083 0.00021 -0.00217 0.00483 0.00266 -0.81817 D7 1.27425 -0.00004 -0.00135 0.00335 0.00200 1.27625 D8 0.00323 -0.00008 -0.00158 0.00172 0.00015 0.00338 D9 3.13611 0.00001 0.00053 -0.00077 -0.00025 3.13586 D10 -0.00448 0.00004 0.00058 -0.00049 0.00009 -0.00440 D11 3.13690 0.00004 0.00110 -0.00139 -0.00029 3.13661 D12 -0.00223 -0.00005 -0.00138 0.00172 0.00034 -0.00189 D13 -3.12113 -0.00004 -0.00128 0.00172 0.00044 -3.12069 D14 -0.00066 0.00009 0.00186 -0.00216 -0.00030 -0.00096 D15 -3.13369 -0.00000 -0.00021 0.00029 0.00008 -3.13361 D16 0.00446 0.00001 0.00052 -0.00080 -0.00028 0.00418 D17 -3.13693 0.00001 0.00002 0.00006 0.00008 -3.13685 D18 3.12093 -0.00001 0.00042 -0.00082 -0.00040 3.12053 D19 -0.02047 -0.00000 -0.00008 0.00004 -0.00004 -0.02051 D20 1.79060 0.00005 0.00071 -0.00074 -0.00003 1.79058 D21 -0.32446 -0.00001 0.00007 -0.00023 -0.00016 -0.32463 D22 -2.39924 -0.00004 0.00090 -0.00168 -0.00078 -2.40002 D23 -1.32333 0.00006 0.00081 -0.00070 0.00011 -1.32322 D24 2.84479 0.00000 0.00017 -0.00020 -0.00003 2.84476 D25 0.77001 -0.00002 0.00100 -0.00165 -0.00064 0.76937 D26 0.00961 0.00003 0.00189 -0.00298 -0.00109 0.00852 D27 -3.08540 0.00002 0.00165 -0.00250 -0.00084 -3.08624 D28 -0.00918 -0.00001 -0.00002 -0.00011 -0.00013 -0.00931 D29 3.14097 -0.00001 -0.00072 0.00117 0.00045 3.14142 D30 1.12782 -0.00002 0.00168 -0.00246 -0.00078 1.12704 D31 -0.98489 -0.00003 0.00252 -0.00319 -0.00068 -0.98557 D32 -3.04440 -0.00012 0.00186 -0.00421 -0.00235 -3.04675 D33 -3.06434 0.00005 0.00197 -0.00229 -0.00032 -3.06466 D34 1.10614 0.00005 0.00281 -0.00303 -0.00022 1.10592 D35 -0.95337 -0.00004 0.00215 -0.00404 -0.00189 -0.95526 D36 -0.97721 0.00008 0.00186 -0.00200 -0.00014 -0.97735 D37 -3.08992 0.00008 0.00270 -0.00274 -0.00004 -3.08996 D38 1.13376 -0.00001 0.00204 -0.00375 -0.00171 1.13205 D39 -0.02746 -0.00012 0.00008 -0.00690 -0.00682 -0.03428 D40 -3.11725 -0.00019 -0.00097 -0.00605 -0.00702 -3.12427 D41 2.01161 -0.00025 -0.00073 -0.00627 -0.00700 2.00461 D42 -1.07817 -0.00033 -0.00179 -0.00542 -0.00720 -1.08538 D43 -2.17607 -0.00000 -0.00067 -0.00452 -0.00518 -2.18125 D44 1.01733 -0.00007 -0.00172 -0.00367 -0.00539 1.01195 D45 0.12773 -0.00007 0.00080 -0.00235 -0.00155 0.12618 D46 -3.01407 -0.00009 0.00034 -0.00206 -0.00172 -3.01579 D47 -1.90685 0.00022 0.00126 -0.00174 -0.00048 -1.90733 D48 1.23453 0.00021 0.00079 -0.00144 -0.00065 1.23389 D49 2.27447 -0.00022 0.00091 -0.00342 -0.00251 2.27196 D50 -0.86733 -0.00024 0.00044 -0.00312 -0.00268 -0.87001 D51 -3.11108 -0.00002 -0.00065 0.00069 0.00004 -3.11104 D52 -0.02143 -0.00005 0.00167 -0.00300 -0.00133 -0.02276 D53 -0.01923 0.00007 0.00041 -0.00017 0.00024 -0.01899 D54 3.07043 0.00004 0.00273 -0.00386 -0.00113 3.06930 D55 0.04666 -0.00008 0.00267 -0.00349 -0.00083 0.04583 D56 -3.13273 -0.00001 0.00084 -0.00153 -0.00069 -3.13342 D57 -3.04429 -0.00014 0.00168 -0.00271 -0.00104 -3.04532 D58 0.05950 -0.00008 -0.00015 -0.00075 -0.00090 0.05861 D59 -3.14029 -0.00002 0.00045 -0.00091 -0.00046 -3.14074 D60 -0.04667 -0.00001 -0.00063 0.00125 0.00062 -0.04605 D61 0.05137 0.00000 -0.00176 0.00261 0.00085 0.05222 D62 -3.13820 0.00001 -0.00285 0.00477 0.00193 -3.13627 D63 -3.11564 -0.00003 -0.00053 0.00076 0.00023 -3.11541 D64 0.07390 0.00002 -0.00020 0.00036 0.00016 0.07406 D65 0.07459 -0.00003 0.00059 -0.00145 -0.00087 0.07372 D66 -3.01905 0.00001 0.00091 -0.00185 -0.00094 -3.01999 D67 -0.03459 0.00003 -0.00030 0.00053 0.00023 -0.03436 D68 3.05675 -0.00001 -0.00066 0.00096 0.00031 3.05706 D69 3.07080 0.00011 -0.00173 0.00255 0.00081 3.07162 D70 -0.03214 0.00003 0.00009 0.00057 0.00066 -0.03148 D71 0.06640 -0.00002 0.00070 -0.00158 -0.00088 0.06551 D72 -3.12823 -0.00001 0.00095 -0.00209 -0.00114 -3.12937 D73 -3.07499 -0.00001 0.00116 -0.00187 -0.00072 -3.07571 D74 0.01357 0.00000 0.00141 -0.00238 -0.00097 0.01260 D75 0.00453 -0.00002 -0.00197 0.00332 0.00135 0.00588 D76 3.13707 -0.00002 -0.00122 0.00196 0.00074 3.13781 D77 -3.13099 0.00001 -0.00042 0.00077 0.00035 -3.13064 D78 0.00155 0.00001 0.00032 -0.00058 -0.00026 0.00129 D79 -3.08490 -0.00001 0.00088 -0.00186 -0.00098 -3.08588 D80 0.05650 -0.00000 0.00077 -0.00157 -0.00080 0.05569 D81 0.06625 -0.00001 0.00010 -0.00044 -0.00034 0.06591 D82 -3.07554 -0.00001 -0.00001 -0.00015 -0.00016 -3.07570 D83 -3.13952 0.00000 -0.00005 0.00014 0.00009 -3.13943 D84 0.00690 0.00000 -0.00010 0.00016 0.00006 0.00696 D85 0.00226 -0.00000 0.00007 -0.00015 -0.00008 0.00218 D86 -3.13450 -0.00000 0.00002 -0.00013 -0.00011 -3.13461 D87 3.13965 -0.00000 0.00007 -0.00016 -0.00009 3.13956 D88 -0.00077 -0.00000 0.00016 -0.00030 -0.00015 -0.00092 D89 -0.00213 0.00000 -0.00004 0.00013 0.00008 -0.00205 D90 3.14063 0.00000 0.00005 -0.00002 0.00003 3.14066 D91 -0.00077 0.00000 -0.00004 0.00007 0.00004 -0.00074 D92 -3.14076 -0.00000 -0.00005 0.00005 0.00000 -3.14075 D93 3.13610 0.00000 0.00002 0.00005 0.00007 3.13617 D94 -0.00389 0.00000 0.00000 0.00003 0.00003 -0.00385 D95 -0.00088 -0.00000 -0.00002 0.00003 0.00001 -0.00088 D96 3.14126 -0.00000 -0.00001 -0.00006 -0.00007 3.14119 D97 3.13911 0.00000 -0.00001 0.00005 0.00004 3.13915 D98 -0.00194 -0.00000 0.00001 -0.00004 -0.00003 -0.00197 D99 0.00102 0.00000 0.00004 -0.00005 -0.00001 0.00101 D100 -3.14108 -0.00000 0.00001 -0.00004 -0.00002 -3.14110 D101 -3.14112 0.00001 0.00003 0.00004 0.00007 -3.14106 D102 -0.00004 0.00000 -0.00000 0.00005 0.00005 0.00002 D103 0.00050 -0.00000 -0.00001 -0.00003 -0.00004 0.00047 D104 3.14092 -0.00000 -0.00010 0.00012 0.00002 3.14094 D105 -3.14058 0.00000 0.00002 -0.00004 -0.00002 -3.14061 D106 -0.00017 -0.00000 -0.00007 0.00010 0.00003 -0.00014 Item Value Threshold Converged? Maximum Force 0.002318 0.000002 NO RMS Force 0.000211 0.000001 NO Maximum Displacement 0.048509 0.000006 NO RMS Displacement 0.006274 0.000004 NO Predicted change in Energy=-4.317235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177724 5.334195 7.728679 2 9 0 -0.358424 7.453150 1.376139 3 9 0 2.911221 10.171094 4.807092 4 8 0 2.673242 5.923133 5.014210 5 1 0 1.724406 5.727690 4.977220 6 7 0 5.257477 6.047514 1.666319 7 7 0 4.960604 8.128054 2.523797 8 7 0 4.757708 7.179848 3.483095 9 7 0 1.856579 7.720422 8.754715 10 7 0 -0.055366 9.156574 15.996000 11 6 0 5.255197 7.396581 1.459992 12 6 0 4.936972 5.951386 2.948110 13 6 0 4.378930 7.549224 4.833021 14 6 0 2.861128 7.325346 5.114619 15 6 0 1.978303 8.111638 4.079823 16 6 0 1.165842 7.415848 3.173924 17 6 0 0.424864 8.139417 2.246789 18 6 0 0.421954 9.537368 2.223769 19 6 0 1.252582 10.222785 3.099738 20 6 0 2.016412 9.506029 3.984784 21 6 0 2.506182 7.840696 6.462110 22 6 0 2.172329 7.117913 7.592331 23 6 0 1.757361 5.491971 9.362309 24 6 0 1.630543 6.841738 9.744264 25 6 0 1.270987 7.316381 11.094225 26 6 0 1.093368 6.424161 12.165232 27 6 0 0.752403 6.891254 13.428022 28 6 0 0.583416 8.269725 13.640429 29 6 0 0.760630 9.171091 12.576293 30 6 0 1.101167 8.693916 11.318209 31 6 0 0.231160 8.755864 14.941595 32 1 0 5.483778 7.850876 0.505420 33 1 0 4.824164 5.043239 3.521248 34 1 0 1.131653 6.334394 3.138600 35 1 0 -0.268135 10.041371 1.547849 36 1 0 2.506053 8.917695 6.586322 37 1 0 1.615513 4.613203 9.975415 38 1 0 1.223595 5.357087 12.025639 39 1 0 0.618012 6.196268 14.249025 40 1 0 0.630540 10.234790 12.740891 41 1 0 1.238403 9.383810 10.494369 42 1 0 4.628577 8.598843 4.966895 43 1 0 4.945949 6.942415 5.542471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.160781 0.000000 3 F 5.698182 5.463445 0.000000 4 O 2.821477 4.976697 4.259660 0.000000 5 H 2.816179 4.503684 4.602315 0.969462 0.000000 6 N 6.837098 5.796410 5.689752 4.231089 4.852519 7 N 6.529998 5.483126 3.686111 4.036813 4.717415 8 N 5.299787 5.539744 3.756332 2.875525 3.679959 9 N 2.617243 7.708505 4.764639 4.229488 4.272929 10 N 9.377946 14.721883 11.619878 11.768609 11.676402 11 C 7.281532 5.614532 4.939152 4.633573 5.255718 12 C 5.554118 5.724299 5.036409 3.064970 3.806299 13 C 4.258697 5.865303 3.004836 2.363551 3.222620 14 C 3.356342 4.935391 2.862755 1.418303 1.965584 15 C 4.590002 3.633704 2.374998 2.479027 2.559882 16 C 5.109107 2.357289 3.647597 2.808399 2.532537 17 C 6.402570 1.357400 4.106681 4.198301 3.867879 18 C 7.145168 2.381477 3.643023 5.090929 4.877655 19 C 6.795682 3.638270 2.380927 4.916349 4.894224 20 C 5.607760 4.081567 1.385346 3.785272 3.917402 21 C 2.827477 5.850065 2.886849 2.408604 2.698308 22 C 1.788930 6.719980 4.198265 2.885329 2.995357 23 C 1.694209 8.491271 6.631409 4.464382 4.391544 24 C 2.575786 8.622954 6.091011 4.929957 4.896389 25 C 4.009754 9.854688 7.097027 6.393281 6.336188 26 C 4.695408 10.934854 8.454958 7.340582 7.249193 27 C 6.077704 12.116004 9.473029 8.684418 8.585728 28 C 6.790282 12.327476 9.330687 9.180715 9.100274 29 C 6.342655 11.386265 8.123148 8.449403 8.398320 30 C 5.033033 10.124952 6.917586 7.063219 7.028163 31 C 8.217243 13.640611 10.577985 10.608540 10.520856 32 H 8.333016 5.920106 5.523209 5.651946 6.215931 33 H 4.979034 6.104784 5.622067 2.762175 3.492396 34 H 4.812846 2.564803 4.546537 2.462426 2.024837 35 H 8.145084 2.595481 4.554975 6.134104 5.859918 36 H 3.775480 6.123408 2.213782 3.386280 3.657364 37 H 2.425640 9.268725 7.699388 5.239109 5.122098 38 H 4.401676 10.968506 8.839127 7.182063 7.075901 39 H 6.759495 12.970905 10.498007 9.464691 9.349334 40 H 7.178571 11.741940 8.255346 9.081003 9.043511 41 H 4.993070 9.456184 5.980239 6.638313 6.636441 42 H 4.928698 6.251106 2.333843 3.314362 4.083851 43 H 3.876719 6.764285 3.886549 2.546212 3.489041 6 7 8 9 10 6 N 0.000000 7 N 2.269813 0.000000 8 N 2.198323 1.364006 0.000000 9 N 8.038040 6.973196 6.041419 0.000000 10 N 15.595907 14.412427 13.551602 7.625895 0.000000 11 C 1.364756 1.324205 2.094615 8.054095 15.575467 12 C 1.324745 2.217765 1.351837 6.806980 14.333322 13 C 3.613167 2.450694 1.449900 4.665967 12.118526 14 C 4.389318 3.429941 2.506004 3.796775 11.413316 15 C 4.564931 3.363867 2.991557 4.692812 12.133548 16 C 4.570195 3.915369 3.612863 5.631617 12.997197 17 C 5.297844 4.544205 4.606817 6.676710 13.795145 18 C 5.989334 4.761883 5.093385 6.929119 13.785760 19 C 5.960434 4.297561 4.657504 6.213324 13.006195 20 C 5.276467 3.563925 3.630084 5.095702 12.193593 21 C 5.812464 4.649416 3.792179 2.385893 9.959324 22 C 6.766203 5.872384 4.855290 1.346793 8.929749 23 C 8.472762 7.998434 6.812941 2.311928 7.792378 24 C 8.890367 8.054754 7.006834 1.342530 6.876406 25 C 10.314433 9.366126 8.372883 2.445297 5.401197 26 C 11.300833 10.526919 9.453991 3.727521 4.843599 27 C 12.623203 11.753329 10.725080 4.873041 3.518334 28 C 13.044706 11.948194 11.035578 5.078669 2.596779 29 C 12.206797 10.944422 10.130544 4.232021 3.515745 30 C 10.836851 9.620662 8.777911 2.844265 4.840800 31 C 14.451020 13.302763 12.420575 6.480094 1.163802 32 H 2.156622 2.103423 3.137516 9.012461 16.502880 33 H 2.153390 3.244936 2.137983 6.585062 14.012451 34 H 4.390027 4.272712 3.739218 5.829866 13.216900 35 H 6.818894 5.652695 6.098573 7.863849 14.476782 36 H 6.325717 4.811700 4.209522 2.560704 9.754998 37 H 9.184890 8.892155 7.655800 3.347093 7.725381 38 H 11.138420 10.579626 9.422711 4.084724 5.642305 39 H 13.411608 12.651912 11.576259 5.834770 3.502681 40 H 12.711726 11.294990 10.586452 4.869786 3.496963 41 H 10.257597 8.886041 8.148676 2.485035 5.656273 42 H 4.218838 2.510101 2.057154 4.775267 11.995481 43 H 3.990295 3.243200 2.081547 4.524159 11.797963 11 12 13 14 15 11 C 0.000000 12 C 2.098654 0.000000 13 C 3.488332 2.533256 0.000000 14 C 4.369546 3.300099 1.559853 0.000000 15 C 4.255920 3.834212 2.578105 1.571127 0.000000 16 C 4.434044 4.051796 3.618608 2.578465 1.401738 17 C 4.950047 5.063442 4.761466 3.850005 2.402905 18 C 5.341027 5.811138 5.139900 4.381738 2.810670 19 C 5.166926 5.642922 4.463883 3.878443 2.438068 20 C 4.616716 4.715914 3.182778 2.597201 1.398145 21 C 5.724989 4.671876 2.499214 1.485700 2.455068 22 C 6.869302 5.529270 3.559341 2.580025 3.655523 23 C 8.849237 7.173767 5.623110 4.756304 5.900520 24 C 9.059532 7.610053 5.672255 4.814751 5.815452 25 C 10.425872 9.036695 6.994012 6.187432 7.094686 26 C 11.526863 9.997607 8.113076 7.324496 8.306897 27 C 12.797040 11.323539 9.351934 8.587655 9.506892 28 C 13.074821 11.775136 9.617457 8.875205 9.663120 29 C 12.121145 10.977715 8.699472 7.968402 8.648420 30 C 10.776061 9.606947 7.356067 6.592039 7.314551 31 C 14.451374 13.185350 10.992873 10.272905 11.020238 32 H 1.081593 3.142259 4.476585 5.329089 5.013253 33 H 3.157972 1.079790 2.863380 3.405929 4.222086 34 H 4.577071 3.829286 3.858974 2.806728 2.182044 35 H 6.124526 6.766228 6.212758 5.467260 3.896311 36 H 6.012556 5.286297 2.907653 2.197172 2.685290 37 H 9.669897 7.887068 6.534593 5.703911 6.865033 38 H 11.491137 9.825676 8.154469 7.370058 8.443526 39 H 13.656632 12.100581 10.229180 9.473318 10.437036 40 H 12.518049 11.523518 9.154076 8.461703 9.018777 41 H 10.084824 9.077829 6.729003 5.984331 6.581206 42 H 3.759847 3.343595 1.087173 2.183459 2.836939 43 H 4.119288 2.777216 1.092268 2.162445 3.509038 16 17 18 19 20 16 C 0.000000 17 C 1.390029 0.000000 18 C 2.440700 1.398144 0.000000 19 C 2.809257 2.398553 1.388186 0.000000 20 C 2.397878 2.724202 2.375806 1.371307 0.000000 21 C 3.576196 4.710631 5.018590 4.307135 3.024955 22 C 4.541377 5.715935 6.143210 5.538010 4.329180 23 C 6.507481 7.708122 8.313080 7.864808 6.715470 24 C 6.611726 7.703880 8.079911 7.464855 6.357590 25 C 7.921623 8.925829 9.183606 8.506430 7.476254 26 C 9.046121 10.087839 10.439135 9.830466 8.790315 27 C 10.275829 11.255450 11.517222 10.863827 9.879753 28 C 10.517417 11.395488 11.487955 10.740968 9.839380 29 C 9.573380 10.386324 10.364536 9.547417 8.689257 30 C 8.244212 9.113480 9.158689 8.360840 7.434805 31 C 11.880546 12.711240 12.743243 11.976007 11.126616 32 H 5.094578 5.358006 5.605269 5.500860 5.183447 33 H 4.374154 5.528508 6.423403 6.305678 5.292904 34 H 1.082571 2.133773 3.405824 3.890465 3.399720 35 H 3.404964 2.141540 1.089545 2.180332 3.382957 36 H 3.961839 4.875305 4.874354 3.928195 2.711805 37 H 7.370027 8.578082 9.260669 8.881107 7.745200 38 H 9.088162 10.198296 10.686161 10.166000 9.082820 39 H 11.155508 12.160049 12.482314 11.871062 10.874957 40 H 9.987985 10.703227 10.542284 9.661207 8.895007 41 H 7.580703 8.380509 8.312219 7.442086 6.557052 42 H 4.074893 5.028046 5.108939 4.185787 2.934439 43 H 4.485907 5.721411 6.181755 5.510784 4.192933 21 22 23 24 25 21 C 0.000000 22 C 1.382487 0.000000 23 C 3.806362 2.438998 0.000000 24 C 3.540790 2.236207 1.408490 0.000000 25 C 4.822562 3.621473 2.562141 1.475453 0.000000 26 C 6.043857 4.749407 3.027581 2.514759 1.405226 27 C 7.245765 6.010229 4.415649 3.787302 2.428224 28 C 7.443746 6.358522 5.234155 4.279687 2.804420 29 C 6.496163 5.572100 4.985889 3.768689 2.428361 30 C 5.126768 4.184894 3.809014 2.487590 1.405919 31 C 8.826943 7.775777 6.641591 5.712653 4.237406 32 H 6.659455 7.856669 9.894195 10.060916 11.408597 33 H 4.674128 5.283013 6.612460 7.222170 8.668461 34 H 3.899230 4.640326 6.311556 6.643876 8.017211 35 H 6.057208 7.144105 9.266362 9.001325 10.046281 36 H 1.084138 2.088693 4.472385 3.879267 4.940727 37 H 4.853175 3.501815 1.080857 2.240541 2.945778 38 H 6.226250 4.863623 2.719638 2.752175 2.169933 39 H 8.179570 6.897601 5.066966 4.662051 3.410835 40 H 6.976590 6.212866 5.931179 4.636009 3.411568 41 H 4.499731 3.798464 4.086232 2.679284 2.152940 42 H 2.704629 3.888344 6.100508 5.907528 7.103682 43 H 2.757736 3.453360 5.182860 5.353234 6.668371 26 27 28 29 30 26 C 0.000000 27 C 1.388910 0.000000 28 C 2.417098 1.404940 0.000000 29 C 2.797375 2.433755 1.405792 0.000000 30 C 2.422662 2.796879 2.416755 1.387961 0.000000 31 C 3.726719 2.457513 1.432986 2.459148 3.726885 32 H 12.540432 13.794942 14.025599 13.029085 11.697624 33 H 9.515474 10.869157 11.436432 10.749200 9.379806 34 H 9.027159 10.311456 10.692730 9.861772 8.513182 35 H 11.298970 12.333015 12.251300 11.110460 9.957438 36 H 6.271971 7.347831 7.340083 6.244234 4.941107 37 H 2.889205 4.225515 5.278987 5.316929 4.326646 38 H 1.084017 2.131283 3.391288 3.881260 3.413190 39 H 2.149440 1.084026 2.161206 3.415837 3.880897 40 H 3.881557 3.415587 2.161682 1.084192 2.149374 41 H 3.401814 3.880123 3.401159 2.146607 1.083283 42 H 8.309212 9.462096 9.576108 8.555198 7.265732 43 H 7.679318 8.931425 9.293565 8.482838 7.156064 31 32 33 34 35 31 C 0.000000 32 H 15.388702 0.000000 33 H 12.857045 4.172906 0.000000 34 H 12.082429 5.307952 3.930412 0.000000 35 H 13.464556 6.242549 7.403184 4.269845 0.000000 36 H 8.660942 6.854365 5.457080 4.522079 5.860459 37 H 6.613700 10.729716 7.220570 7.066728 10.199853 38 H 4.586874 12.533299 9.240523 8.941087 11.573757 39 H 2.679709 14.673108 11.580431 11.123149 13.299998 40 H 2.681385 13.376985 11.381586 10.376329 11.230727 41 H 4.602899 10.961396 8.962291 7.963521 9.096277 42 H 10.902137 4.603866 3.843237 4.549601 6.143985 43 H 10.670584 5.146499 2.776157 4.549411 7.262727 36 37 38 39 40 36 H 0.000000 37 H 5.550465 0.000000 38 H 6.626371 2.215939 0.000000 39 H 8.347927 4.665281 2.452427 0.000000 40 H 6.567420 6.341946 4.965409 4.310950 0.000000 41 H 4.134856 4.813545 4.308074 4.964147 2.478008 42 H 2.688740 7.074542 8.481082 10.393024 8.893573 43 H 3.308239 6.013985 7.642032 9.751505 9.015527 41 42 43 41 H 0.000000 42 H 6.531648 0.000000 43 H 6.650383 1.782068 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097396 0.0578261 0.0546296 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7953981310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.003345 -0.002540 0.002623 Rot= 1.000000 0.000092 -0.000007 -0.000142 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 Symmetry not 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= 37658547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2159 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2844 1266. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116196 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000158075 -0.000115160 0.000034593 2 9 0.000058959 -0.000005310 0.000099329 3 9 -0.000119002 0.000134980 -0.000181959 4 8 -0.000230790 -0.000317960 0.000015623 5 1 0.000183648 -0.000012395 -0.000110130 6 7 -0.000113395 -0.000431589 -0.000002761 7 7 -0.000239339 0.000451393 0.000047576 8 7 0.000145371 0.000022993 -0.000291790 9 7 -0.000041814 0.000015182 -0.000288663 10 7 -0.000013323 -0.000152887 0.000168757 11 6 0.000078410 -0.000155601 0.000710215 12 6 0.000051498 -0.000004290 -0.000408637 13 6 0.000128930 0.000002299 -0.000013001 14 6 0.000118574 0.000449198 -0.000132522 15 6 -0.000140656 -0.000465737 -0.000172799 16 6 0.000095986 0.000154031 0.000028876 17 6 -0.000055297 -0.000323933 -0.000142949 18 6 0.000097881 0.000456942 0.000052956 19 6 0.000097052 -0.000339279 0.000097000 20 6 -0.000154991 0.000568780 0.000048369 21 6 0.000013690 0.000004370 0.000123072 22 6 0.000119162 0.000181141 0.000122546 23 6 0.000132773 0.000115692 0.000154295 24 6 -0.000067553 -0.000275320 -0.000007301 25 6 -0.000010572 -0.000016116 0.000064401 26 6 0.000000920 -0.000118472 0.000054179 27 6 0.000007238 -0.000119455 0.000016679 28 6 -0.000004702 -0.000203442 0.000124983 29 6 0.000008484 0.000150709 -0.000062454 30 6 -0.000025565 0.000128767 0.000098604 31 6 0.000036315 0.000321690 -0.000361794 32 1 -0.000037689 -0.000028218 0.000095432 33 1 0.000030238 0.000051595 -0.000036515 34 1 -0.000014366 -0.000000281 0.000044596 35 1 0.000003679 -0.000023004 0.000046457 36 1 0.000014419 -0.000067873 0.000011085 37 1 0.000009312 0.000030364 -0.000030112 38 1 -0.000016236 0.000073284 0.000030720 39 1 0.000012127 0.000000599 -0.000051235 40 1 0.000012139 -0.000024749 -0.000029349 41 1 -0.000016530 -0.000006755 0.000059551 42 1 0.000015100 -0.000142812 0.000055447 43 1 -0.000012011 0.000036628 -0.000081371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710215 RMS 0.000171260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534081 RMS 0.000124469 Search for a local minimum. Step number 7 out of a maximum of 236 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 3 2 4 5 6 7 DE= -3.65D-05 DEPred=-4.32D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 2.1639D-01 1.1203D-01 Trust test= 8.45D-01 RLast= 3.73D-02 DXMaxT set to 1.29D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00808 0.01013 0.01068 0.01080 Eigenvalues --- 0.01241 0.01439 0.01491 0.01592 0.01629 Eigenvalues --- 0.01653 0.01733 0.01759 0.01910 0.01963 Eigenvalues --- 0.02020 0.02021 0.02075 0.02077 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02165 0.02166 0.02219 0.02238 0.02261 Eigenvalues --- 0.02299 0.02403 0.02417 0.02450 0.02589 Eigenvalues --- 0.03345 0.04399 0.05451 0.06718 0.07258 Eigenvalues --- 0.07757 0.08199 0.09418 0.12201 0.12964 Eigenvalues --- 0.15725 0.15989 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16057 Eigenvalues --- 0.16176 0.17241 0.19206 0.21946 0.22063 Eigenvalues --- 0.22555 0.22970 0.23349 0.23512 0.23613 Eigenvalues --- 0.23700 0.24010 0.24399 0.24894 0.24978 Eigenvalues --- 0.24995 0.24999 0.25073 0.25278 0.25757 Eigenvalues --- 0.25910 0.26438 0.27289 0.31052 0.31712 Eigenvalues --- 0.33191 0.34337 0.34788 0.34996 0.35063 Eigenvalues --- 0.35239 0.35370 0.35392 0.35414 0.35539 Eigenvalues --- 0.35620 0.35836 0.35873 0.35944 0.36715 Eigenvalues --- 0.38653 0.40567 0.41131 0.41388 0.41889 Eigenvalues --- 0.42505 0.42899 0.43717 0.44782 0.44827 Eigenvalues --- 0.45755 0.45796 0.46142 0.46152 0.47481 Eigenvalues --- 0.48079 0.48917 0.50180 0.50459 0.51991 Eigenvalues --- 0.52397 0.52971 0.53449 0.54682 0.54929 Eigenvalues --- 0.58526 0.63146 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.53792397D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94480 -0.00586 0.09065 -0.02958 Iteration 1 RMS(Cart)= 0.00452363 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38059 0.00013 -0.00004 0.00066 0.00062 3.38120 R2 3.20159 0.00003 -0.00002 0.00055 0.00053 3.20212 R3 2.56511 -0.00009 0.00005 -0.00046 -0.00041 2.56470 R4 2.61793 -0.00012 -0.00006 -0.00049 -0.00056 2.61737 R5 1.83202 -0.00017 -0.00001 -0.00011 -0.00013 1.83189 R6 2.68020 0.00034 -0.00006 0.00090 0.00085 2.68105 R7 2.57902 0.00013 0.00000 0.00015 0.00015 2.57917 R8 2.50341 -0.00046 -0.00001 -0.00049 -0.00050 2.50291 R9 2.57760 -0.00028 -0.00005 -0.00013 -0.00018 2.57742 R10 2.50238 -0.00009 0.00000 -0.00012 -0.00012 2.50226 R11 2.55460 0.00017 -0.00001 0.00029 0.00028 2.55489 R12 2.73991 -0.00011 0.00004 -0.00036 -0.00032 2.73959 R13 2.54507 -0.00012 0.00002 -0.00035 -0.00034 2.54473 R14 2.53701 0.00019 0.00006 0.00028 0.00034 2.53735 R15 2.19927 0.00010 0.00000 0.00004 0.00004 2.19931 R16 2.04391 -0.00010 -0.00001 -0.00014 -0.00015 2.04377 R17 2.04051 -0.00007 -0.00001 -0.00008 -0.00008 2.04042 R18 2.94770 0.00001 -0.00001 -0.00012 -0.00013 2.94757 R19 2.05446 -0.00013 0.00002 -0.00021 -0.00019 2.05427 R20 2.06409 -0.00008 0.00000 -0.00012 -0.00011 2.06397 R21 2.96900 0.00020 0.00004 0.00054 0.00058 2.96958 R22 2.80757 0.00018 -0.00004 0.00041 0.00036 2.80793 R23 2.64890 -0.00014 0.00001 -0.00024 -0.00023 2.64867 R24 2.64211 0.00053 -0.00009 0.00097 0.00087 2.64299 R25 2.62677 -0.00005 -0.00000 -0.00002 -0.00002 2.62675 R26 2.04576 0.00000 -0.00002 0.00005 0.00004 2.04580 R27 2.64211 0.00025 -0.00003 0.00059 0.00057 2.64267 R28 2.62329 -0.00018 0.00004 -0.00074 -0.00070 2.62260 R29 2.05894 -0.00004 0.00001 -0.00012 -0.00012 2.05882 R30 2.59140 -0.00029 0.00006 -0.00070 -0.00064 2.59076 R31 2.61252 0.00009 0.00010 0.00005 0.00015 2.61267 R32 2.04872 -0.00007 0.00002 -0.00017 -0.00015 2.04857 R33 2.66166 -0.00016 -0.00001 -0.00050 -0.00052 2.66114 R34 2.04252 -0.00004 0.00000 -0.00009 -0.00008 2.04244 R35 2.78820 0.00012 -0.00000 0.00024 0.00024 2.78844 R36 2.65549 0.00006 0.00001 0.00008 0.00009 2.65558 R37 2.65680 0.00013 -0.00004 0.00028 0.00024 2.65704 R38 2.62466 -0.00007 0.00003 -0.00021 -0.00018 2.62448 R39 2.04849 -0.00008 -0.00001 -0.00009 -0.00010 2.04840 R40 2.65495 0.00008 -0.00002 0.00019 0.00016 2.65512 R41 2.04851 -0.00004 -0.00000 -0.00004 -0.00005 2.04847 R42 2.65656 0.00005 -0.00000 0.00008 0.00007 2.65663 R43 2.70795 -0.00012 0.00001 -0.00023 -0.00022 2.70773 R44 2.62287 -0.00013 0.00003 -0.00025 -0.00022 2.62264 R45 2.04883 -0.00003 -0.00001 -0.00001 -0.00002 2.04881 R46 2.04711 -0.00005 0.00001 -0.00010 -0.00010 2.04701 A1 1.55068 0.00004 0.00009 -0.00024 -0.00015 1.55053 A2 1.90887 0.00010 0.00002 0.00021 0.00023 1.90910 A3 1.79016 -0.00037 -0.00013 -0.00052 -0.00065 1.78951 A4 1.78655 -0.00050 -0.00014 -0.00074 -0.00088 1.78567 A5 1.91099 0.00026 0.00008 0.00032 0.00039 1.91138 A6 2.11363 -0.00022 -0.00004 -0.00050 -0.00054 2.11309 A7 2.25830 -0.00004 -0.00004 0.00016 0.00012 2.25842 A8 1.96365 0.00007 0.00010 -0.00006 0.00003 1.96368 A9 2.00971 0.00052 0.00016 0.00082 0.00098 2.01069 A10 2.15109 -0.00024 -0.00008 -0.00035 -0.00043 2.15066 A11 2.12235 -0.00028 -0.00008 -0.00046 -0.00054 2.12181 A12 1.92736 0.00009 0.00003 0.00012 0.00015 1.92751 A13 2.21415 -0.00005 -0.00002 -0.00004 -0.00007 2.21408 A14 2.14168 -0.00004 -0.00000 -0.00008 -0.00009 2.14159 A15 1.96678 -0.00013 0.00005 -0.00041 -0.00036 1.96642 A16 1.87614 0.00006 -0.00012 0.00060 0.00048 1.87662 A17 1.90454 0.00000 0.00007 -0.00020 -0.00014 1.90440 A18 1.91748 0.00005 -0.00004 0.00030 0.00026 1.91774 A19 1.88403 0.00005 0.00007 -0.00014 -0.00007 1.88396 A20 1.91471 -0.00004 -0.00003 -0.00015 -0.00018 1.91453 A21 1.83177 -0.00013 0.00011 -0.00107 -0.00096 1.83081 A22 1.95381 -0.00010 0.00000 -0.00089 -0.00089 1.95293 A23 1.95573 0.00010 0.00035 -0.00043 -0.00008 1.95565 A24 1.93481 0.00020 -0.00021 0.00103 0.00082 1.93562 A25 1.92455 -0.00004 -0.00014 0.00065 0.00051 1.92505 A26 1.86452 -0.00001 -0.00011 0.00073 0.00062 1.86514 A27 2.09777 -0.00030 0.00004 -0.00084 -0.00080 2.09697 A28 2.12772 0.00040 -0.00009 0.00096 0.00087 2.12859 A29 2.05659 -0.00010 0.00005 -0.00009 -0.00005 2.05655 A30 2.07332 0.00012 0.00000 0.00051 0.00051 2.07383 A31 2.13561 -0.00009 -0.00002 -0.00038 -0.00039 2.13522 A32 2.07306 -0.00003 0.00002 -0.00013 -0.00011 2.07294 A33 2.06263 -0.00005 0.00001 -0.00008 -0.00007 2.06257 A34 2.08719 0.00012 0.00002 0.00030 0.00032 2.08750 A35 2.13242 -0.00007 -0.00004 -0.00022 -0.00026 2.13216 A36 2.07379 -0.00005 0.00003 -0.00077 -0.00074 2.07305 A37 2.06468 0.00002 -0.00004 0.00045 0.00041 2.06509 A38 2.14367 0.00003 0.00001 0.00029 0.00030 2.14397 A39 2.07428 0.00019 -0.00002 0.00162 0.00160 2.07588 A40 2.04434 0.00034 -0.00007 0.00135 0.00128 2.04561 A41 2.08512 -0.00025 0.00011 -0.00038 -0.00028 2.08485 A42 2.15312 -0.00009 -0.00003 -0.00102 -0.00106 2.15206 A43 2.23676 0.00028 0.00031 0.00030 0.00061 2.23737 A44 2.03592 -0.00013 -0.00017 0.00005 -0.00012 2.03580 A45 2.01051 -0.00016 -0.00014 -0.00035 -0.00049 2.01001 A46 1.96166 -0.00009 -0.00012 0.00007 -0.00005 1.96161 A47 2.19305 0.00020 0.00018 0.00017 0.00036 2.19341 A48 2.12741 -0.00011 -0.00005 -0.00023 -0.00028 2.12713 A49 1.95311 -0.00000 -0.00003 0.00003 -0.00001 1.95310 A50 2.09879 -0.00001 -0.00001 -0.00000 -0.00001 2.09878 A51 2.23127 0.00001 0.00004 -0.00004 0.00000 2.23127 A52 1.99563 -0.00001 -0.00005 0.00021 0.00016 1.99579 A53 2.10003 0.00004 0.00002 -0.00011 -0.00009 2.09994 A54 2.18749 -0.00003 0.00004 -0.00009 -0.00006 2.18743 A55 2.12220 -0.00004 0.00002 -0.00014 -0.00012 2.12208 A56 2.08334 0.00003 -0.00001 0.00012 0.00012 2.08346 A57 2.07764 0.00001 -0.00001 0.00002 0.00001 2.07765 A58 2.10651 -0.00002 0.00001 -0.00002 -0.00001 2.10650 A59 2.10793 0.00003 -0.00001 0.00007 0.00007 2.10800 A60 2.06874 -0.00001 -0.00000 -0.00006 -0.00006 2.06867 A61 2.09088 -0.00003 -0.00001 -0.00007 -0.00008 2.09080 A62 2.09835 -0.00002 0.00001 -0.00009 -0.00007 2.09827 A63 2.09396 0.00005 -0.00001 0.00016 0.00015 2.09411 A64 2.09381 0.00008 -0.00000 0.00015 0.00015 2.09396 A65 2.09405 0.00005 -0.00001 -0.00001 -0.00003 2.09403 A66 2.09532 -0.00013 0.00002 -0.00014 -0.00012 2.09520 A67 2.09050 -0.00006 0.00001 -0.00012 -0.00012 2.09039 A68 2.09326 0.00006 -0.00000 0.00016 0.00015 2.09341 A69 2.09942 0.00000 -0.00000 -0.00003 -0.00004 2.09939 A70 2.10703 0.00002 0.00000 0.00004 0.00004 2.10707 A71 2.08006 0.00002 0.00000 0.00005 0.00005 2.08011 A72 2.09610 -0.00005 -0.00001 -0.00008 -0.00009 2.09601 A73 3.14704 -0.00044 0.00121 -0.00693 -0.00572 3.14132 A74 3.14108 0.00002 0.00010 0.00076 0.00087 3.14195 D1 -0.00436 -0.00009 -0.00100 -0.00280 -0.00380 -0.00816 D2 3.08830 -0.00007 -0.00074 -0.00259 -0.00333 3.08497 D3 -0.00077 0.00009 0.00102 0.00274 0.00376 0.00298 D4 3.13618 0.00003 0.00032 0.00071 0.00103 3.13721 D5 -2.91823 0.00001 0.00009 0.00308 0.00317 -2.91506 D6 -0.81817 0.00011 -0.00010 0.00318 0.00307 -0.81510 D7 1.27625 0.00008 0.00000 0.00319 0.00319 1.27944 D8 0.00338 -0.00009 -0.00042 -0.00205 -0.00247 0.00091 D9 3.13586 0.00002 0.00011 0.00037 0.00048 3.13634 D10 -0.00440 0.00004 0.00012 0.00077 0.00089 -0.00351 D11 3.13661 0.00005 0.00016 0.00094 0.00110 3.13771 D12 -0.00189 -0.00008 -0.00042 -0.00176 -0.00218 -0.00406 D13 -3.12069 -0.00006 -0.00031 -0.00104 -0.00135 -3.12204 D14 -0.00096 0.00011 0.00053 0.00239 0.00292 0.00196 D15 -3.13361 -0.00000 0.00000 0.00002 0.00002 -3.13359 D16 0.00418 0.00002 0.00019 0.00064 0.00083 0.00501 D17 -3.13685 0.00002 0.00015 0.00047 0.00063 -3.13623 D18 3.12053 0.00000 0.00007 -0.00017 -0.00010 3.12043 D19 -0.02051 -0.00001 0.00004 -0.00034 -0.00030 -0.02081 D20 1.79058 0.00001 -0.00016 0.00005 -0.00011 1.79047 D21 -0.32463 -0.00002 -0.00006 -0.00048 -0.00054 -0.32517 D22 -2.40002 -0.00001 0.00001 -0.00053 -0.00052 -2.40054 D23 -1.32322 0.00003 -0.00004 0.00093 0.00090 -1.32232 D24 2.84476 -0.00000 0.00006 0.00040 0.00047 2.84523 D25 0.76937 0.00001 0.00013 0.00035 0.00048 0.76985 D26 0.00852 0.00007 0.00069 0.00207 0.00276 0.01128 D27 -3.08624 0.00004 0.00044 0.00185 0.00229 -3.08395 D28 -0.00931 -0.00000 0.00010 0.00004 0.00014 -0.00917 D29 3.14142 -0.00002 -0.00023 -0.00069 -0.00092 3.14050 D30 1.12704 -0.00005 0.00048 0.00178 0.00226 1.12930 D31 -0.98557 0.00004 0.00053 0.00293 0.00346 -0.98210 D32 -3.04675 -0.00003 0.00089 0.00098 0.00187 -3.04488 D33 -3.06466 -0.00002 0.00034 0.00247 0.00282 -3.06184 D34 1.10592 0.00008 0.00039 0.00363 0.00402 1.10994 D35 -0.95526 -0.00000 0.00075 0.00167 0.00242 -0.95283 D36 -0.97735 -0.00001 0.00032 0.00238 0.00271 -0.97464 D37 -3.08996 0.00009 0.00037 0.00354 0.00391 -3.08605 D38 1.13205 0.00001 0.00073 0.00158 0.00231 1.13436 D39 -0.03428 0.00003 0.00098 -0.00553 -0.00455 -0.03883 D40 -3.12427 0.00000 0.00104 -0.00620 -0.00516 -3.12943 D41 2.00461 -0.00008 0.00098 -0.00676 -0.00578 1.99883 D42 -1.08538 -0.00010 0.00104 -0.00743 -0.00639 -1.09177 D43 -2.18125 -0.00002 0.00061 -0.00493 -0.00431 -2.18556 D44 1.01195 -0.00005 0.00067 -0.00560 -0.00493 1.00702 D45 0.12618 0.00000 0.00048 0.00072 0.00121 0.12739 D46 -3.01579 -0.00001 0.00054 -0.00008 0.00046 -3.01533 D47 -1.90733 0.00014 0.00022 0.00190 0.00212 -1.90521 D48 1.23389 0.00012 0.00028 0.00109 0.00138 1.23526 D49 2.27196 -0.00007 0.00063 -0.00016 0.00047 2.27243 D50 -0.87001 -0.00008 0.00069 -0.00097 -0.00028 -0.87029 D51 -3.11104 -0.00001 0.00005 -0.00037 -0.00032 -3.11137 D52 -0.02276 0.00000 0.00018 -0.00040 -0.00022 -0.02297 D53 -0.01899 0.00002 -0.00001 0.00031 0.00030 -0.01869 D54 3.06930 0.00004 0.00012 0.00028 0.00040 3.06970 D55 0.04583 0.00004 0.00007 0.00162 0.00168 0.04751 D56 -3.13342 -0.00001 0.00008 -0.00003 0.00005 -3.13337 D57 -3.04532 0.00002 0.00012 0.00098 0.00110 -3.04422 D58 0.05861 -0.00002 0.00014 -0.00066 -0.00052 0.05808 D59 -3.14074 0.00001 0.00016 -0.00000 0.00016 -3.14058 D60 -0.04605 -0.00001 -0.00012 0.00001 -0.00011 -0.04617 D61 0.05222 -0.00000 0.00004 0.00003 0.00007 0.05229 D62 -3.13627 -0.00002 -0.00025 0.00004 -0.00021 -3.13648 D63 -3.11541 -0.00003 -0.00016 -0.00007 -0.00023 -3.11564 D64 0.07406 -0.00000 -0.00006 0.00050 0.00044 0.07450 D65 0.07372 -0.00000 0.00013 -0.00007 0.00006 0.07378 D66 -3.01999 0.00003 0.00023 0.00050 0.00073 -3.01926 D67 -0.03436 0.00000 -0.00000 -0.00024 -0.00025 -0.03461 D68 3.05706 -0.00003 -0.00011 -0.00084 -0.00095 3.05611 D69 3.07162 -0.00002 -0.00012 -0.00102 -0.00114 3.07048 D70 -0.03148 0.00001 -0.00013 0.00063 0.00050 -0.03098 D71 0.06551 0.00000 0.00008 -0.00031 -0.00023 0.06528 D72 -3.12937 0.00003 0.00035 -0.00007 0.00029 -3.12908 D73 -3.07571 0.00002 0.00002 0.00049 0.00051 -3.07520 D74 0.01260 0.00004 0.00029 0.00073 0.00103 0.01362 D75 0.00588 -0.00007 -0.00088 -0.00225 -0.00313 0.00275 D76 3.13781 -0.00005 -0.00054 -0.00147 -0.00200 3.13580 D77 -3.13064 -0.00000 -0.00012 -0.00003 -0.00015 -3.13079 D78 0.00129 0.00002 0.00023 0.00075 0.00098 0.00226 D79 -3.08588 0.00001 0.00029 0.00009 0.00038 -3.08550 D80 0.05569 0.00001 0.00025 0.00015 0.00041 0.05610 D81 0.06591 -0.00001 -0.00007 -0.00073 -0.00080 0.06511 D82 -3.07570 -0.00001 -0.00011 -0.00067 -0.00078 -3.07648 D83 -3.13943 0.00000 -0.00001 0.00009 0.00008 -3.13934 D84 0.00696 -0.00000 -0.00000 0.00001 0.00001 0.00697 D85 0.00218 0.00000 0.00003 0.00003 0.00006 0.00224 D86 -3.13461 -0.00000 0.00004 -0.00005 -0.00002 -3.13463 D87 3.13956 -0.00000 0.00001 -0.00005 -0.00004 3.13953 D88 -0.00092 0.00000 0.00003 -0.00003 0.00000 -0.00092 D89 -0.00205 -0.00000 -0.00003 0.00001 -0.00001 -0.00206 D90 3.14066 0.00000 -0.00001 0.00004 0.00002 3.14068 D91 -0.00074 -0.00000 -0.00001 -0.00002 -0.00004 -0.00077 D92 -3.14075 -0.00000 -0.00001 -0.00005 -0.00006 -3.14082 D93 3.13617 0.00000 -0.00002 0.00006 0.00004 3.13621 D94 -0.00385 0.00000 -0.00001 0.00002 0.00001 -0.00384 D95 -0.00088 -0.00000 -0.00001 -0.00002 -0.00004 -0.00091 D96 3.14119 -0.00000 -0.00000 -0.00006 -0.00006 3.14113 D97 3.13915 -0.00000 -0.00002 0.00001 -0.00001 3.13914 D98 -0.00197 -0.00000 -0.00001 -0.00003 -0.00004 -0.00201 D99 0.00101 0.00000 0.00002 0.00007 0.00008 0.00109 D100 -3.14110 0.00000 0.00001 -0.00000 0.00001 -3.14110 D101 -3.14106 0.00000 0.00001 0.00010 0.00011 -3.14095 D102 0.00002 0.00000 -0.00000 0.00004 0.00003 0.00005 D103 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00041 D104 3.14094 -0.00000 -0.00001 -0.00008 -0.00010 3.14084 D105 -3.14061 0.00000 0.00001 0.00001 0.00002 -3.14059 D106 -0.00014 -0.00000 -0.00000 -0.00001 -0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000534 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.020002 0.000006 NO RMS Displacement 0.004525 0.000004 NO Predicted change in Energy=-7.686286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174033 5.332879 7.729627 2 9 0 -0.347839 7.451718 1.367204 3 9 0 2.903154 10.174545 4.812111 4 8 0 2.670320 5.922535 5.013076 5 1 0 1.721442 5.728405 4.972184 6 7 0 5.252656 6.049828 1.663920 7 7 0 4.961862 8.129412 2.527695 8 7 0 4.756450 7.178710 3.483848 9 7 0 1.853670 7.719791 8.754573 10 7 0 -0.051985 9.153283 15.999146 11 6 0 5.256235 7.399742 1.462671 12 6 0 4.931495 5.951128 2.945078 13 6 0 4.378550 7.545412 4.834564 14 6 0 2.860078 7.324854 5.114796 15 6 0 1.978663 8.112103 4.079062 16 6 0 1.171098 7.416025 3.169205 17 6 0 0.430548 8.138885 2.241192 18 6 0 0.423224 9.537165 2.221129 19 6 0 1.249122 10.222294 3.101201 20 6 0 2.012616 9.507293 3.987436 21 6 0 2.504583 7.839570 6.462597 22 6 0 2.169919 7.116886 7.592738 23 6 0 1.758635 5.491816 9.364705 24 6 0 1.629552 6.841507 9.745157 25 6 0 1.270873 7.316968 11.095201 26 6 0 1.095753 6.425353 12.167182 27 6 0 0.755533 6.892973 13.429876 28 6 0 0.584812 8.271480 13.641236 29 6 0 0.759586 9.172321 12.576202 30 6 0 1.099338 8.694571 11.318254 31 6 0 0.233245 8.758215 14.942239 32 1 0 5.486595 7.856178 0.509637 33 1 0 4.815438 5.041725 3.515487 34 1 0 1.140430 6.334519 3.131721 35 1 0 -0.266694 10.040765 1.544836 36 1 0 2.505384 8.916409 6.587498 37 1 0 1.618697 4.613502 9.978821 38 1 0 1.227302 5.358389 12.028394 39 1 0 0.623040 6.198428 14.251529 40 1 0 0.628175 10.235976 12.739980 41 1 0 1.234604 9.383978 10.493747 42 1 0 4.631325 8.593720 4.971971 43 1 0 4.943483 6.934744 5.542273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164479 0.000000 3 F 5.699583 5.463527 0.000000 4 O 2.823764 4.973939 4.263119 0.000000 5 H 2.822193 4.499734 4.603284 0.969395 0.000000 6 N 6.839937 5.780907 5.696012 4.231018 4.849474 7 N 6.530902 5.477129 3.693156 4.037151 4.716003 8 N 5.301190 5.532493 3.764840 2.875492 3.678288 9 N 2.617345 7.713088 4.761327 4.230348 4.276631 10 N 9.377397 14.733519 11.615747 11.770404 11.681983 11 C 7.283311 5.605128 4.945227 4.634055 5.254027 12 C 5.556774 5.710765 5.043534 3.064368 3.803052 13 C 4.258707 5.862604 3.014902 2.362975 3.221906 14 C 3.357970 4.934701 2.866044 1.418751 1.966083 15 C 4.592264 3.633579 2.376070 2.478907 2.558485 16 C 5.113006 2.357043 3.648094 2.806785 2.530153 17 C 6.405961 1.357181 4.106984 4.196680 3.864600 18 C 7.147371 2.381767 3.642732 5.090183 4.874456 19 C 6.795894 3.637737 2.380192 4.915587 4.890675 20 C 5.608546 4.082004 1.385053 3.786160 3.915930 21 C 2.828097 5.852331 2.887052 2.409067 2.700308 22 C 1.789256 6.723726 4.197475 2.886439 2.999386 23 C 1.694490 8.499322 6.630534 4.466919 4.399046 24 C 2.575807 8.629747 6.088198 4.931562 4.901910 25 C 4.009912 9.862673 7.092764 6.394931 6.341758 26 C 4.695538 10.944264 8.451048 7.342569 7.255703 27 C 6.077736 12.125910 9.468202 8.686235 8.591959 28 C 6.790296 12.336682 9.324688 9.182158 9.105583 29 C 6.342812 11.394231 8.116677 8.450614 8.402786 30 C 5.033308 10.132246 6.911872 7.064520 7.032622 31 C 8.217138 13.650135 10.571372 10.609839 10.525991 32 H 8.334768 5.910975 5.528135 5.652552 6.214347 33 H 4.982045 6.089550 5.628846 2.760459 3.488024 34 H 4.817921 2.564488 4.547165 2.459632 2.022932 35 H 8.146962 2.596403 4.554220 6.133071 5.856266 36 H 3.775704 6.126800 2.212041 3.386634 3.658849 37 H 2.425856 9.278076 7.698696 5.241956 5.130301 38 H 4.401858 10.978346 8.836209 7.184376 7.083163 39 H 6.759434 12.981493 10.493380 9.466598 9.355942 40 H 7.178696 11.749244 8.248055 9.081914 9.047214 41 H 4.993424 9.462111 5.974114 6.639323 6.639871 42 H 4.927071 6.252247 2.347581 3.313979 4.083803 43 H 3.875609 6.759923 3.897742 2.543991 3.487378 6 7 8 9 10 6 N 0.000000 7 N 2.270537 0.000000 8 N 2.198348 1.363912 0.000000 9 N 8.038610 6.971560 6.041477 0.000000 10 N 15.597095 14.410654 13.551851 7.626943 0.000000 11 C 1.364837 1.324141 2.093751 8.053055 15.574376 12 C 1.324482 2.218119 1.351988 6.808187 14.335186 13 C 3.613007 2.450093 1.449729 4.666036 12.118695 14 C 4.388470 3.428979 2.505509 3.796947 11.414567 15 C 4.561242 3.362516 2.990252 4.693606 12.136556 16 C 4.559769 3.910287 3.606947 5.635115 13.004668 17 C 5.286788 4.540373 4.602125 6.680198 13.803736 18 C 5.982927 4.761826 5.092506 6.930723 13.791553 19 C 5.958484 4.300407 4.659525 6.211973 13.007407 20 C 5.277372 3.567555 3.633803 5.093724 12.192993 21 C 5.812262 4.648191 3.792175 2.385621 9.960303 22 C 6.767035 5.871526 4.855610 1.346614 8.930368 23 C 8.474766 7.997642 6.813001 2.311962 7.791052 24 C 8.891571 8.053245 7.006796 1.342710 6.876354 25 C 10.315489 9.364060 8.372638 2.445498 5.400989 26 C 11.302185 10.524748 9.453494 3.727722 4.841782 27 C 12.624292 11.750725 10.724386 4.873191 3.515997 28 C 13.045329 11.945273 11.034911 5.078764 2.596695 29 C 12.207192 10.941630 10.130168 4.232223 3.517891 30 C 10.837477 9.618338 8.777826 2.844587 4.842180 31 C 14.451423 13.299478 12.419700 6.480071 1.163824 32 H 2.156385 2.102988 3.136559 9.010866 16.501007 33 H 2.153075 3.245148 2.138033 6.587270 14.015651 34 H 4.375602 4.264954 3.729913 5.834737 13.226410 35 H 6.812121 5.653059 6.097795 7.865315 14.483121 36 H 6.325062 4.809953 4.209458 2.559852 9.755786 37 H 9.187289 8.891437 7.655748 3.347093 7.723024 38 H 11.140193 10.577750 9.422194 4.084907 5.639562 39 H 13.412805 12.649203 11.575361 5.834854 3.498713 40 H 12.711757 11.291997 10.586100 4.869958 3.501001 41 H 10.258028 8.883938 8.148944 2.485455 5.658441 42 H 4.219081 2.509845 2.057285 4.773593 11.993543 43 H 3.990024 3.242722 2.081253 4.525717 11.799272 11 12 13 14 15 11 C 0.000000 12 C 2.097968 0.000000 13 C 3.487293 2.533308 0.000000 14 C 4.368660 3.299328 1.559786 0.000000 15 C 4.253873 3.830790 2.579027 1.571432 0.000000 16 C 4.427286 4.041874 3.616340 2.578040 1.401616 17 C 4.943650 5.053738 4.760726 3.850047 2.403153 18 C 5.338710 5.805883 5.142152 4.382452 2.811069 19 C 5.168030 5.641552 4.468060 3.878776 2.437488 20 C 4.619228 4.717274 3.188141 2.598494 1.398608 21 C 5.724010 4.672158 2.499754 1.485893 2.456035 22 C 6.868993 5.530464 3.559383 2.580652 3.656905 23 C 8.849606 7.175627 5.621689 4.757619 5.903587 24 C 9.058920 7.611615 5.671543 4.815399 5.817296 25 C 10.424758 9.038262 6.993241 6.187963 7.096437 26 C 11.525866 9.999250 8.111632 7.325169 8.309172 27 C 12.795590 11.325048 9.350471 8.588142 9.508946 28 C 13.072856 11.776480 9.616501 8.875422 9.664543 29 C 12.119094 10.979046 8.699235 7.968549 8.649370 30 C 10.774455 9.608433 7.356088 6.592361 7.315626 31 C 14.449035 13.186553 10.991794 10.272946 11.021459 32 H 1.081515 3.141453 4.475414 5.328075 5.011175 33 H 3.157308 1.079745 2.863440 3.404982 4.218073 34 H 4.567305 3.814970 3.853746 2.805449 2.181719 35 H 6.122458 6.760694 6.215094 5.467860 3.896622 36 H 6.010932 5.286410 2.908807 2.197204 2.686372 37 H 9.670555 7.889070 6.532708 5.705366 6.868548 38 H 11.490602 9.827463 8.152584 7.370942 8.446264 39 H 13.655201 12.102056 10.227289 9.473809 10.439298 40 H 12.515624 11.524695 9.154236 8.461646 9.019210 41 H 10.083205 9.079310 6.729864 5.984586 6.581753 42 H 3.759160 3.343903 1.087071 2.183514 2.840045 43 H 4.117910 2.777241 1.092207 2.162290 3.509604 16 17 18 19 20 16 C 0.000000 17 C 1.390017 0.000000 18 C 2.440778 1.398443 0.000000 19 C 2.808177 2.397973 1.387818 0.000000 20 C 2.398137 2.724858 2.376321 1.370971 0.000000 21 C 3.578269 4.712905 5.020353 4.307266 3.024856 22 C 4.544752 5.719173 6.145151 5.537628 4.328625 23 C 6.513986 7.714612 8.317383 7.865654 6.715921 24 C 6.616903 7.709105 8.082871 7.464355 6.356454 25 C 7.927243 8.931695 9.186781 8.505612 7.474492 26 C 9.052663 10.094750 10.443163 9.830173 8.789041 27 C 10.282395 11.262529 11.521206 10.863219 9.877986 28 C 10.523259 11.401859 11.491167 10.739615 9.836754 29 C 9.578388 10.391761 10.366957 9.545560 8.686149 30 C 8.249051 9.118615 9.161047 8.359207 7.432059 31 C 11.886353 12.717669 12.746353 11.974377 11.123623 32 H 5.088275 5.351805 5.602914 5.501898 5.185537 33 H 4.363305 5.517562 6.416844 6.303058 5.293378 34 H 1.082590 2.133708 3.405951 3.889414 3.399920 35 H 3.405155 2.142010 1.089482 2.180120 3.383215 36 H 3.964366 4.878510 4.877080 3.929096 2.711510 37 H 7.377355 8.585507 9.265712 8.882387 7.746036 38 H 9.095178 10.205651 10.690705 10.166259 9.082243 39 H 11.162473 12.167605 12.486697 11.870690 10.873413 40 H 9.992328 10.708006 10.544030 9.658769 8.891270 41 H 7.584576 8.384594 8.313724 7.439940 6.553822 42 H 4.075549 5.030960 5.115207 4.194202 2.943053 43 H 4.482630 5.719587 6.183473 5.514990 4.198274 21 22 23 24 25 21 C 0.000000 22 C 1.382567 0.000000 23 C 3.806655 2.439237 0.000000 24 C 3.540764 2.236233 1.408216 0.000000 25 C 4.822465 3.621542 2.561974 1.475579 0.000000 26 C 6.043765 4.749483 3.027339 2.514822 1.405271 27 C 7.245564 6.010225 4.415322 3.787309 2.428179 28 C 7.443448 6.358458 5.233843 4.279689 2.804295 29 C 6.495952 5.572142 4.985773 3.768866 2.428397 30 C 5.126709 4.185058 3.809025 2.487892 1.406047 31 C 8.826506 7.775592 6.641165 5.712539 4.237165 32 H 6.658108 7.856030 9.894449 10.059879 11.406894 33 H 4.674768 5.284794 6.615133 7.224810 8.671375 34 H 3.901389 4.644633 6.320002 6.650851 8.024914 35 H 6.058846 7.145857 9.270667 9.004237 10.049511 36 H 1.084058 2.088379 4.471952 3.878545 4.939800 37 H 4.853467 3.502024 1.080813 2.240251 2.945508 38 H 6.226219 4.863732 2.719441 2.752202 2.169973 39 H 8.179303 6.897528 5.066549 4.661974 3.410751 40 H 6.976331 6.212873 5.931060 4.636177 3.411593 41 H 4.499801 3.798733 4.086352 2.679651 2.153043 42 H 2.704392 3.886898 6.096742 5.904591 7.100470 43 H 2.759337 3.454018 5.180375 5.353043 6.668521 26 27 28 29 30 26 C 0.000000 27 C 1.388818 0.000000 28 C 2.417040 1.405027 0.000000 29 C 2.797524 2.433969 1.405830 0.000000 30 C 2.422817 2.796945 2.416607 1.387843 0.000000 31 C 3.726541 2.457469 1.432871 2.458994 3.726585 32 H 12.538943 13.792871 14.022797 13.026083 11.695176 33 H 9.518525 10.872215 11.439420 10.752131 9.382743 34 H 9.036028 10.320466 10.700956 9.868961 8.520028 35 H 11.303173 12.337249 12.254727 11.112987 9.959819 36 H 6.270989 7.346728 7.338921 6.243227 4.940267 37 H 2.888806 4.225023 5.278542 5.316699 4.326539 38 H 1.083965 2.131118 3.391188 3.881357 3.413325 39 H 2.149291 1.084002 2.161356 3.416051 3.880939 40 H 3.881697 3.415823 2.161802 1.084183 2.149239 41 H 3.401930 3.880138 3.400966 2.146406 1.083232 42 H 8.305007 9.457825 9.572578 8.552746 7.263636 43 H 7.678146 8.930563 9.293981 8.484569 7.157961 31 32 33 34 35 31 C 0.000000 32 H 15.385427 0.000000 33 H 12.859995 4.172137 0.000000 34 H 12.090725 5.299049 3.914624 0.000000 35 H 13.467936 6.240544 7.396076 4.270183 0.000000 36 H 8.659639 6.852160 5.457727 4.524561 5.863193 37 H 6.613142 10.730379 7.223381 7.076258 10.204999 38 H 4.586661 12.532450 9.243625 8.950485 11.578501 39 H 2.679837 14.671124 11.583469 11.132670 13.304707 40 H 2.681361 13.373442 11.384406 10.382794 11.232549 41 H 4.602541 10.958834 8.965135 7.969159 9.097707 42 H 10.898459 4.603029 3.843424 4.547181 6.150592 43 H 10.671024 5.145040 2.776289 4.542493 7.264490 36 37 38 39 40 36 H 0.000000 37 H 5.549982 0.000000 38 H 6.625433 2.215580 0.000000 39 H 8.346736 4.664692 2.452167 0.000000 40 H 6.566445 6.341715 4.965497 4.311217 0.000000 41 H 4.134282 4.813535 4.308198 4.964137 2.477745 42 H 2.689550 7.070121 8.476311 10.388164 8.891804 43 H 3.311166 6.010435 7.639677 9.749847 9.018148 41 42 43 41 H 0.000000 42 H 6.530867 0.000000 43 H 6.653692 1.781821 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100662 0.0578064 0.0546138 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6616470880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000268 0.000374 -0.000403 Rot= 1.000000 -0.000015 0.000015 -0.000018 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 Symmetry not 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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3022 857. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3367 227. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116821 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000105763 0.000012141 0.000095834 2 9 -0.000012457 -0.000039678 0.000005244 3 9 0.000025912 -0.000052180 -0.000073650 4 8 -0.000152837 -0.000173756 0.000123330 5 1 0.000120943 0.000011844 -0.000030701 6 7 0.000132122 -0.000120486 -0.000005975 7 7 0.000168413 0.000092342 0.000049959 8 7 -0.000018348 -0.000001791 -0.000120294 9 7 0.000043748 -0.000000387 -0.000080192 10 7 -0.000033854 0.000038030 0.000047784 11 6 -0.000230812 -0.000001646 0.000101341 12 6 -0.000015102 0.000008816 -0.000064380 13 6 -0.000060904 0.000000592 0.000013049 14 6 -0.000067682 0.000195752 -0.000033611 15 6 0.000008465 -0.000096505 0.000038583 16 6 0.000050172 0.000087655 -0.000013222 17 6 -0.000017068 -0.000051490 -0.000084620 18 6 0.000019505 0.000073130 0.000028276 19 6 0.000026203 -0.000009519 0.000068271 20 6 -0.000027685 0.000106950 -0.000021675 21 6 0.000027755 -0.000113527 0.000011588 22 6 -0.000061615 0.000039369 -0.000059840 23 6 -0.000122720 0.000021603 -0.000081239 24 6 0.000069092 -0.000066013 0.000082573 25 6 -0.000006108 0.000021700 0.000027159 26 6 0.000010511 -0.000058134 -0.000023675 27 6 -0.000016394 -0.000025467 0.000081480 28 6 -0.000016979 0.000006573 -0.000002633 29 6 -0.000010116 0.000068202 -0.000004269 30 6 0.000010556 -0.000006019 -0.000006281 31 6 0.000066734 -0.000074315 -0.000073763 32 1 -0.000007692 -0.000011662 0.000024558 33 1 0.000008831 0.000036705 0.000002482 34 1 -0.000016708 0.000026808 0.000017552 35 1 -0.000005453 -0.000019510 0.000004953 36 1 -0.000009701 -0.000010590 -0.000009825 37 1 0.000000979 0.000004328 -0.000021775 38 1 -0.000010862 0.000039997 0.000017051 39 1 0.000004579 0.000008587 -0.000025030 40 1 0.000008355 -0.000022918 -0.000013561 41 1 -0.000003391 0.000000466 0.000018494 42 1 0.000035454 0.000004681 0.000008364 43 1 -0.000019604 0.000049320 -0.000017714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230812 RMS 0.000061905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158023 RMS 0.000036675 Search for a local minimum. Step number 8 out of a maximum of 236 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 3 2 4 5 6 7 8 DE= -6.26D-06 DEPred=-7.69D-06 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 2.1639D-01 6.3150D-02 Trust test= 8.14D-01 RLast= 2.11D-02 DXMaxT set to 1.29D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00785 0.01023 0.01069 0.01082 Eigenvalues --- 0.01192 0.01454 0.01491 0.01595 0.01639 Eigenvalues --- 0.01693 0.01733 0.01760 0.01935 0.01977 Eigenvalues --- 0.02020 0.02021 0.02068 0.02085 0.02093 Eigenvalues --- 0.02110 0.02129 0.02129 0.02157 0.02162 Eigenvalues --- 0.02166 0.02184 0.02236 0.02241 0.02258 Eigenvalues --- 0.02304 0.02403 0.02443 0.02450 0.03234 Eigenvalues --- 0.03598 0.04416 0.05461 0.06803 0.07268 Eigenvalues --- 0.07696 0.08223 0.09438 0.11794 0.12938 Eigenvalues --- 0.15792 0.15989 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16018 0.16053 Eigenvalues --- 0.16109 0.17427 0.20259 0.21626 0.22043 Eigenvalues --- 0.22511 0.22971 0.23431 0.23549 0.23651 Eigenvalues --- 0.23703 0.24000 0.24416 0.24837 0.24979 Eigenvalues --- 0.24999 0.24999 0.25056 0.25281 0.25753 Eigenvalues --- 0.25806 0.26603 0.27337 0.30641 0.32514 Eigenvalues --- 0.33261 0.34350 0.34802 0.34993 0.35025 Eigenvalues --- 0.35283 0.35352 0.35389 0.35403 0.35535 Eigenvalues --- 0.35627 0.35802 0.35874 0.35939 0.36664 Eigenvalues --- 0.38490 0.40401 0.40584 0.41133 0.41886 Eigenvalues --- 0.42445 0.43057 0.43723 0.44795 0.44825 Eigenvalues --- 0.45633 0.45822 0.46106 0.46146 0.47515 Eigenvalues --- 0.48073 0.48943 0.50266 0.50446 0.51474 Eigenvalues --- 0.52395 0.52929 0.53112 0.54549 0.54930 Eigenvalues --- 0.58407 0.62142 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.74101027D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90259 0.14111 -0.01602 -0.03887 0.01118 Iteration 1 RMS(Cart)= 0.00092249 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38120 -0.00001 -0.00003 0.00017 0.00014 3.38134 R2 3.20212 -0.00006 -0.00003 0.00002 -0.00001 3.20211 R3 2.56470 0.00002 0.00001 -0.00008 -0.00007 2.56463 R4 2.61737 -0.00005 0.00009 -0.00028 -0.00019 2.61718 R5 1.83189 -0.00012 0.00002 -0.00023 -0.00020 1.83169 R6 2.68105 0.00016 -0.00005 0.00057 0.00052 2.68157 R7 2.57917 0.00005 -0.00002 0.00013 0.00011 2.57928 R8 2.50291 -0.00006 0.00005 -0.00023 -0.00019 2.50272 R9 2.57742 -0.00006 0.00004 -0.00015 -0.00011 2.57731 R10 2.50226 -0.00003 0.00001 -0.00007 -0.00006 2.50220 R11 2.55489 0.00001 -0.00002 0.00009 0.00007 2.55496 R12 2.73959 0.00002 0.00000 -0.00005 -0.00005 2.73954 R13 2.54473 -0.00001 0.00003 -0.00011 -0.00008 2.54465 R14 2.53735 0.00009 -0.00007 0.00025 0.00018 2.53754 R15 2.19931 0.00006 -0.00001 0.00005 0.00005 2.19936 R16 2.04377 -0.00003 0.00002 -0.00011 -0.00009 2.04368 R17 2.04042 -0.00003 0.00002 -0.00010 -0.00008 2.04034 R18 2.94757 0.00001 0.00001 -0.00003 -0.00002 2.94755 R19 2.05427 0.00001 0.00001 -0.00003 -0.00001 2.05425 R20 2.06397 -0.00005 0.00001 -0.00015 -0.00013 2.06384 R21 2.96958 0.00000 -0.00010 0.00006 -0.00004 2.96953 R22 2.80793 -0.00007 0.00000 -0.00006 -0.00006 2.80787 R23 2.64867 -0.00004 0.00002 -0.00014 -0.00012 2.64855 R24 2.64299 0.00004 -0.00005 0.00020 0.00016 2.64314 R25 2.62675 0.00000 0.00001 0.00000 0.00001 2.62676 R26 2.04580 -0.00003 0.00001 -0.00006 -0.00005 2.04575 R27 2.64267 0.00006 -0.00004 0.00029 0.00025 2.64292 R28 2.62260 0.00002 0.00004 -0.00015 -0.00011 2.62249 R29 2.05882 -0.00001 0.00001 -0.00006 -0.00005 2.05878 R30 2.59076 -0.00005 0.00003 -0.00026 -0.00023 2.59053 R31 2.61267 -0.00003 -0.00006 0.00004 -0.00002 2.61265 R32 2.04857 -0.00001 0.00001 -0.00001 -0.00001 2.04857 R33 2.66114 -0.00002 0.00006 -0.00021 -0.00015 2.66099 R34 2.04244 -0.00002 0.00001 -0.00006 -0.00005 2.04239 R35 2.78844 0.00004 -0.00002 0.00016 0.00014 2.78858 R36 2.65558 0.00003 -0.00001 0.00008 0.00006 2.65564 R37 2.65704 0.00000 -0.00001 0.00007 0.00006 2.65711 R38 2.62448 0.00002 0.00000 -0.00001 -0.00001 2.62447 R39 2.04840 -0.00004 0.00002 -0.00013 -0.00011 2.04828 R40 2.65512 0.00000 -0.00001 0.00005 0.00004 2.65516 R41 2.04847 -0.00003 0.00001 -0.00007 -0.00006 2.04840 R42 2.65663 0.00003 -0.00001 0.00007 0.00006 2.65670 R43 2.70773 -0.00004 0.00002 -0.00015 -0.00013 2.70760 R44 2.62264 -0.00001 0.00001 -0.00008 -0.00007 2.62257 R45 2.04881 -0.00003 0.00001 -0.00006 -0.00006 2.04875 R46 2.04701 -0.00001 0.00001 -0.00006 -0.00005 2.04696 A1 1.55053 0.00003 -0.00003 0.00006 0.00003 1.55056 A2 1.90910 0.00003 -0.00005 0.00025 0.00020 1.90929 A3 1.78951 -0.00010 0.00013 -0.00056 -0.00042 1.78908 A4 1.78567 -0.00010 0.00016 -0.00063 -0.00047 1.78520 A5 1.91138 0.00006 -0.00008 0.00030 0.00022 1.91160 A6 2.11309 -0.00003 0.00007 -0.00026 -0.00019 2.11290 A7 2.25842 -0.00002 0.00002 -0.00004 -0.00002 2.25840 A8 1.96368 0.00002 -0.00005 0.00015 0.00010 1.96378 A9 2.01069 0.00011 -0.00018 0.00074 0.00055 2.01124 A10 2.15066 -0.00006 0.00009 -0.00035 -0.00027 2.15040 A11 2.12181 -0.00006 0.00010 -0.00039 -0.00030 2.12151 A12 1.92751 0.00003 -0.00003 0.00015 0.00012 1.92764 A13 2.21408 0.00001 0.00002 0.00002 0.00004 2.21412 A14 2.14159 -0.00004 0.00001 -0.00018 -0.00016 2.14143 A15 1.96642 0.00004 0.00001 0.00008 0.00009 1.96651 A16 1.87662 -0.00002 0.00001 0.00002 0.00003 1.87665 A17 1.90440 -0.00000 -0.00001 0.00004 0.00003 1.90443 A18 1.91774 0.00001 -0.00002 0.00015 0.00014 1.91787 A19 1.88396 -0.00001 -0.00003 -0.00001 -0.00004 1.88391 A20 1.91453 -0.00001 0.00004 -0.00030 -0.00025 1.91427 A21 1.83081 0.00006 0.00004 0.00002 0.00006 1.83087 A22 1.95293 0.00005 0.00008 0.00038 0.00047 1.95339 A23 1.95565 -0.00009 -0.00016 -0.00013 -0.00030 1.95536 A24 1.93562 -0.00008 0.00003 -0.00008 -0.00005 1.93557 A25 1.92505 -0.00001 0.00003 -0.00026 -0.00023 1.92482 A26 1.86514 0.00007 -0.00001 0.00006 0.00004 1.86518 A27 2.09697 0.00006 0.00008 0.00028 0.00036 2.09733 A28 2.12859 -0.00003 -0.00006 -0.00022 -0.00028 2.12831 A29 2.05655 -0.00003 -0.00002 -0.00007 -0.00009 2.05646 A30 2.07383 0.00006 -0.00006 0.00028 0.00023 2.07406 A31 2.13522 -0.00003 0.00005 -0.00015 -0.00010 2.13512 A32 2.07294 -0.00003 -0.00000 -0.00011 -0.00011 2.07283 A33 2.06257 -0.00002 0.00000 -0.00009 -0.00008 2.06248 A34 2.08750 0.00007 -0.00004 0.00031 0.00026 2.08776 A35 2.13216 -0.00005 0.00005 -0.00025 -0.00021 2.13196 A36 2.07305 0.00001 0.00005 -0.00017 -0.00012 2.07293 A37 2.06509 -0.00002 -0.00001 -0.00001 -0.00002 2.06507 A38 2.14397 0.00002 -0.00003 0.00017 0.00014 2.14411 A39 2.07588 -0.00001 -0.00014 0.00042 0.00029 2.07616 A40 2.04561 -0.00005 -0.00010 0.00004 -0.00006 2.04555 A41 2.08485 0.00002 -0.00001 0.00019 0.00018 2.08502 A42 2.15206 0.00003 0.00012 -0.00026 -0.00014 2.15192 A43 2.23737 -0.00004 -0.00021 0.00037 0.00016 2.23754 A44 2.03580 0.00001 0.00009 -0.00023 -0.00014 2.03566 A45 2.01001 0.00002 0.00012 -0.00015 -0.00003 2.00998 A46 1.96161 -0.00003 0.00006 -0.00016 -0.00010 1.96150 A47 2.19341 -0.00001 -0.00012 0.00019 0.00007 2.19348 A48 2.12713 0.00004 0.00005 -0.00005 0.00000 2.12713 A49 1.95310 0.00002 0.00001 0.00004 0.00006 1.95316 A50 2.09878 -0.00002 0.00002 -0.00010 -0.00008 2.09870 A51 2.23127 0.00001 -0.00003 0.00006 0.00004 2.23131 A52 1.99579 -0.00004 0.00001 -0.00008 -0.00007 1.99572 A53 2.09994 0.00003 -0.00000 0.00007 0.00007 2.10000 A54 2.18743 0.00001 -0.00001 0.00001 -0.00000 2.18743 A55 2.12208 -0.00000 0.00001 -0.00003 -0.00003 2.12205 A56 2.08346 -0.00000 -0.00001 0.00002 0.00001 2.08347 A57 2.07765 0.00001 0.00000 0.00002 0.00002 2.07766 A58 2.10650 -0.00000 -0.00000 0.00000 0.00000 2.10651 A59 2.10800 0.00001 -0.00001 0.00008 0.00008 2.10808 A60 2.06867 -0.00001 0.00001 -0.00009 -0.00008 2.06859 A61 2.09080 -0.00002 0.00001 -0.00010 -0.00008 2.09072 A62 2.09827 0.00000 0.00000 -0.00003 -0.00003 2.09825 A63 2.09411 0.00002 -0.00002 0.00013 0.00011 2.09422 A64 2.09396 0.00003 -0.00002 0.00014 0.00012 2.09408 A65 2.09403 -0.00002 0.00000 -0.00008 -0.00008 2.09395 A66 2.09520 -0.00000 0.00002 -0.00006 -0.00004 2.09516 A67 2.09039 -0.00002 0.00001 -0.00010 -0.00008 2.09030 A68 2.09341 0.00002 -0.00002 0.00013 0.00012 2.09352 A69 2.09939 -0.00000 0.00000 -0.00004 -0.00003 2.09936 A70 2.10707 0.00001 -0.00001 0.00003 0.00003 2.10709 A71 2.08011 0.00001 -0.00001 0.00007 0.00006 2.08017 A72 2.09601 -0.00002 0.00002 -0.00010 -0.00009 2.09592 A73 3.14132 0.00004 0.00066 0.00004 0.00070 3.14201 A74 3.14195 -0.00004 -0.00012 -0.00132 -0.00144 3.14051 D1 -0.00816 0.00007 0.00081 0.00131 0.00212 -0.00604 D2 3.08497 0.00004 0.00066 0.00081 0.00147 3.08644 D3 0.00298 -0.00007 -0.00081 -0.00150 -0.00232 0.00067 D4 3.13721 -0.00002 -0.00025 -0.00035 -0.00059 3.13662 D5 -2.91506 0.00002 -0.00029 0.00203 0.00174 -2.91332 D6 -0.81510 -0.00001 -0.00018 0.00215 0.00197 -0.81313 D7 1.27944 0.00005 -0.00026 0.00240 0.00214 1.28159 D8 0.00091 0.00009 0.00042 0.00167 0.00209 0.00300 D9 3.13634 -0.00000 -0.00010 0.00003 -0.00007 3.13627 D10 -0.00351 -0.00004 -0.00014 -0.00079 -0.00093 -0.00444 D11 3.13771 -0.00002 -0.00018 -0.00022 -0.00041 3.13730 D12 -0.00406 0.00006 0.00039 0.00117 0.00156 -0.00250 D13 -3.12204 0.00005 0.00027 0.00097 0.00124 -3.12080 D14 0.00196 -0.00009 -0.00051 -0.00179 -0.00230 -0.00034 D15 -3.13359 -0.00001 0.00000 -0.00018 -0.00018 -3.13376 D16 0.00501 -0.00001 -0.00016 -0.00023 -0.00039 0.00461 D17 -3.13623 -0.00003 -0.00012 -0.00077 -0.00089 -3.13712 D18 3.12043 0.00000 -0.00003 -0.00000 -0.00003 3.12039 D19 -0.02081 -0.00002 0.00001 -0.00055 -0.00053 -0.02134 D20 1.79047 0.00001 0.00007 -0.00004 0.00003 1.79050 D21 -0.32517 -0.00001 0.00007 -0.00029 -0.00022 -0.32538 D22 -2.40054 0.00002 0.00002 0.00003 0.00005 -2.40049 D23 -1.32232 -0.00001 -0.00008 -0.00029 -0.00037 -1.32269 D24 2.84523 -0.00003 -0.00007 -0.00054 -0.00062 2.84461 D25 0.76985 0.00000 -0.00012 -0.00023 -0.00035 0.76951 D26 0.01128 -0.00004 -0.00057 -0.00073 -0.00130 0.00998 D27 -3.08395 -0.00002 -0.00043 -0.00026 -0.00069 -3.08464 D28 -0.00917 -0.00001 -0.00005 -0.00044 -0.00049 -0.00966 D29 3.14050 0.00000 0.00019 0.00001 0.00020 3.14070 D30 1.12930 0.00004 -0.00044 0.00073 0.00029 1.12959 D31 -0.98210 -0.00000 -0.00058 0.00030 -0.00028 -0.98238 D32 -3.04488 -0.00004 -0.00059 0.00044 -0.00015 -3.04503 D33 -3.06184 0.00005 -0.00043 0.00091 0.00048 -3.06136 D34 1.10994 0.00000 -0.00057 0.00048 -0.00009 1.10985 D35 -0.95283 -0.00003 -0.00059 0.00063 0.00004 -0.95279 D36 -0.97464 0.00003 -0.00041 0.00063 0.00023 -0.97442 D37 -3.08605 -0.00002 -0.00055 0.00021 -0.00034 -3.08639 D38 1.13436 -0.00005 -0.00056 0.00035 -0.00021 1.13415 D39 -0.03883 -0.00001 -0.00009 0.00027 0.00018 -0.03865 D40 -3.12943 0.00001 -0.00005 0.00039 0.00035 -3.12908 D41 1.99883 0.00005 0.00004 0.00048 0.00052 1.99935 D42 -1.09177 0.00006 0.00008 0.00061 0.00068 -1.09109 D43 -2.18556 0.00003 0.00007 0.00016 0.00023 -2.18533 D44 1.00702 0.00005 0.00012 0.00028 0.00040 1.00742 D45 0.12739 -0.00001 -0.00034 0.00102 0.00067 0.12806 D46 -3.01533 -0.00001 -0.00029 0.00089 0.00059 -3.01474 D47 -1.90521 -0.00001 -0.00031 0.00124 0.00092 -1.90428 D48 1.23526 -0.00001 -0.00026 0.00111 0.00085 1.23611 D49 2.27243 0.00004 -0.00035 0.00145 0.00110 2.27352 D50 -0.87029 0.00004 -0.00030 0.00132 0.00102 -0.86927 D51 -3.11137 -0.00000 0.00002 -0.00019 -0.00017 -3.11154 D52 -0.02297 0.00002 -0.00009 0.00042 0.00033 -0.02265 D53 -0.01869 -0.00002 -0.00002 -0.00031 -0.00033 -0.01903 D54 3.06970 0.00000 -0.00013 0.00030 0.00016 3.06986 D55 0.04751 0.00005 -0.00023 0.00136 0.00113 0.04864 D56 -3.13337 0.00001 -0.00006 0.00049 0.00043 -3.13294 D57 -3.04422 0.00006 -0.00019 0.00147 0.00128 -3.04295 D58 0.05808 0.00002 -0.00002 0.00060 0.00058 0.05867 D59 -3.14058 0.00002 -0.00009 0.00059 0.00050 -3.14008 D60 -0.04617 -0.00000 0.00008 -0.00028 -0.00020 -0.04637 D61 0.05229 -0.00000 0.00001 0.00001 0.00002 0.05231 D62 -3.13648 -0.00002 0.00018 -0.00086 -0.00068 -3.13716 D63 -3.11564 -0.00000 0.00009 -0.00030 -0.00020 -3.11585 D64 0.07450 -0.00001 -0.00001 -0.00009 -0.00010 0.07440 D65 0.07378 0.00002 -0.00008 0.00060 0.00052 0.07430 D66 -3.01926 0.00001 -0.00019 0.00080 0.00062 -3.01864 D67 -0.03461 -0.00001 0.00003 -0.00032 -0.00029 -0.03490 D68 3.05611 -0.00001 0.00015 -0.00054 -0.00040 3.05571 D69 3.07048 -0.00005 0.00019 -0.00117 -0.00098 3.06950 D70 -0.03098 -0.00001 0.00002 -0.00028 -0.00027 -0.03125 D71 0.06528 0.00002 -0.00004 0.00055 0.00052 0.06580 D72 -3.12908 -0.00001 -0.00020 0.00001 -0.00019 -3.12927 D73 -3.07520 0.00002 -0.00008 0.00068 0.00059 -3.07460 D74 0.01362 -0.00001 -0.00025 0.00013 -0.00011 0.01351 D75 0.00275 0.00007 0.00069 0.00147 0.00216 0.00491 D76 3.13580 0.00005 0.00043 0.00099 0.00142 3.13723 D77 -3.13079 0.00001 0.00007 0.00020 0.00027 -3.13052 D78 0.00226 -0.00001 -0.00019 -0.00027 -0.00046 0.00180 D79 -3.08550 -0.00002 -0.00018 -0.00061 -0.00079 -3.08629 D80 0.05610 -0.00002 -0.00016 -0.00063 -0.00079 0.05531 D81 0.06511 0.00001 0.00010 -0.00012 -0.00002 0.06509 D82 -3.07648 0.00001 0.00011 -0.00013 -0.00002 -3.07650 D83 -3.13934 -0.00000 -0.00000 0.00000 0.00000 -3.13934 D84 0.00697 -0.00000 0.00000 -0.00005 -0.00004 0.00692 D85 0.00224 -0.00000 -0.00002 0.00002 0.00000 0.00224 D86 -3.13463 -0.00000 -0.00002 -0.00003 -0.00004 -3.13467 D87 3.13953 -0.00000 -0.00000 -0.00001 -0.00002 3.13951 D88 -0.00092 0.00000 -0.00002 0.00002 0.00001 -0.00091 D89 -0.00206 -0.00000 0.00001 -0.00003 -0.00002 -0.00208 D90 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D91 -0.00077 0.00000 0.00001 -0.00001 -0.00000 -0.00077 D92 -3.14082 0.00000 0.00001 -0.00002 -0.00001 -3.14082 D93 3.13621 0.00000 0.00000 0.00004 0.00004 3.13625 D94 -0.00384 0.00000 0.00000 0.00003 0.00004 -0.00380 D95 -0.00091 0.00000 0.00001 0.00001 0.00002 -0.00089 D96 3.14113 0.00000 0.00001 0.00004 0.00005 3.14118 D97 3.13914 0.00000 0.00001 0.00002 0.00002 3.13916 D98 -0.00201 0.00000 0.00001 0.00005 0.00005 -0.00195 D99 0.00109 -0.00000 -0.00002 -0.00002 -0.00003 0.00106 D100 -3.14110 0.00000 -0.00000 0.00002 0.00002 -3.14108 D101 -3.14095 -0.00000 -0.00001 -0.00005 -0.00006 -3.14101 D102 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 D103 0.00041 0.00000 0.00000 0.00003 0.00003 0.00044 D104 3.14084 0.00000 0.00002 -0.00001 0.00001 3.14085 D105 -3.14059 -0.00000 -0.00001 -0.00001 -0.00002 -3.14061 D106 -0.00015 -0.00000 0.00000 -0.00005 -0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.005324 0.000006 NO RMS Displacement 0.000922 0.000004 NO Predicted change in Energy=-1.370431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176851 5.332479 7.730551 2 9 0 -0.348941 7.452404 1.367311 3 9 0 2.904749 10.173700 4.810783 4 8 0 2.670199 5.921855 5.013152 5 1 0 1.721575 5.727410 4.970445 6 7 0 5.253864 6.049813 1.664499 7 7 0 4.961979 8.129735 2.528199 8 7 0 4.756545 7.178851 3.484083 9 7 0 1.854083 7.719441 8.754482 10 7 0 -0.053546 9.154170 15.998267 11 6 0 5.255315 7.399773 1.463129 12 6 0 4.932503 5.951267 2.945517 13 6 0 4.378083 7.545474 4.834637 14 6 0 2.859606 7.324529 5.114476 15 6 0 1.978335 8.111842 4.078704 16 6 0 1.170542 7.416308 3.168731 17 6 0 0.430014 8.139398 2.240873 18 6 0 0.422879 9.537818 2.221369 19 6 0 1.249331 10.222300 3.101335 20 6 0 2.012922 9.507104 3.987139 21 6 0 2.503996 7.839108 6.462267 22 6 0 2.170342 7.116481 7.592729 23 6 0 1.758857 5.491603 9.364940 24 6 0 1.630176 6.841263 9.745341 25 6 0 1.271255 7.316870 11.095349 26 6 0 1.095461 6.425261 12.167269 27 6 0 0.755040 6.892959 13.429873 28 6 0 0.584815 8.271568 13.641129 29 6 0 0.760232 9.172445 12.576188 30 6 0 1.100187 8.694569 11.318386 31 6 0 0.233118 8.758371 14.941995 32 1 0 5.485289 7.856221 0.510061 33 1 0 4.817309 5.042020 3.516267 34 1 0 1.139290 6.334844 3.131296 35 1 0 -0.267359 10.041755 1.545694 36 1 0 2.503885 8.915978 6.586866 37 1 0 1.618797 4.613346 9.979061 38 1 0 1.226574 5.358293 12.028559 39 1 0 0.622033 6.198431 14.251413 40 1 0 0.629224 10.236131 12.739890 41 1 0 1.235950 9.383972 10.493992 42 1 0 4.630725 8.593783 4.972215 43 1 0 4.942916 6.935057 5.542534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166905 0.000000 3 F 5.700202 5.463465 0.000000 4 O 2.824006 4.974931 4.263115 0.000000 5 H 2.825143 4.499468 4.603791 0.969289 0.000000 6 N 6.839559 5.783338 5.694197 4.231451 4.848741 7 N 6.530393 5.478349 3.690552 4.037571 4.715501 8 N 5.300604 5.533673 3.762765 2.875923 3.677907 9 N 2.617289 7.713295 4.762357 4.230237 4.278397 10 N 9.377373 14.732553 11.616830 11.770276 11.683604 11 C 7.282253 5.605322 4.942328 4.633543 5.252178 12 C 5.556353 5.712949 5.041819 3.064962 3.802697 13 C 4.257826 5.863084 3.013113 2.363233 3.221930 14 C 3.358312 4.934812 2.865666 1.419026 1.966379 15 C 4.593501 3.633555 2.376013 2.479499 2.558642 16 C 5.115193 2.356956 3.647879 2.807891 2.530255 17 C 6.408338 1.357145 4.106962 4.197792 3.864761 18 C 7.149292 2.382031 3.642676 5.091138 4.874755 19 C 6.797079 3.637807 2.380122 4.916069 4.890871 20 C 5.609590 4.082118 1.384953 3.786652 3.916359 21 C 2.828207 5.852124 2.887615 2.409028 2.701293 22 C 1.789330 6.724244 4.198233 2.886383 3.001214 23 C 1.694482 8.499978 6.631399 4.466959 4.400976 24 C 2.575784 8.630282 6.089296 4.931589 4.903943 25 C 4.009961 9.862967 7.094050 6.395016 6.343786 26 C 4.695535 10.944424 8.452349 7.342657 7.257637 27 C 6.077740 12.125888 9.469595 8.686315 8.593871 28 C 6.790270 12.336513 9.326051 9.182155 9.107455 29 C 6.342898 11.394197 8.118066 8.450670 8.404747 30 C 5.033430 10.132465 6.913261 7.064620 7.034665 31 C 8.217041 13.649776 10.572711 10.609765 10.527774 32 H 8.333697 5.910684 5.525043 5.651931 6.212278 33 H 4.981623 6.092462 5.627414 2.761314 3.488261 34 H 4.820208 2.564257 4.546903 2.460818 2.022498 35 H 8.148858 2.596771 4.554172 6.134011 5.856479 36 H 3.775769 6.125718 2.212923 3.386592 3.659480 37 H 2.425773 9.278711 7.699501 5.241936 5.132050 38 H 4.401883 10.978604 8.837460 7.184538 7.085072 39 H 6.759362 12.981345 10.494715 9.466622 9.357736 40 H 7.178749 11.749106 8.249404 9.081907 9.049093 41 H 4.993646 9.462513 5.975569 6.639498 6.641977 42 H 4.926054 6.252612 2.345462 3.314292 4.084024 43 H 3.873859 6.760465 3.895945 2.544025 3.487511 6 7 8 9 10 6 N 0.000000 7 N 2.270957 0.000000 8 N 2.198394 1.363854 0.000000 9 N 8.038285 6.970936 6.040996 0.000000 10 N 15.596876 14.409986 13.551519 7.626921 0.000000 11 C 1.364897 1.324108 2.093282 8.051980 15.573443 12 C 1.324384 2.218275 1.352026 6.807876 14.335046 13 C 3.613000 2.449888 1.449704 4.665407 12.118328 14 C 4.388590 3.428872 2.505551 3.796929 11.414505 15 C 4.561737 3.362516 2.990401 4.693859 12.136349 16 C 4.561090 3.910787 3.607666 5.635577 13.004443 17 C 5.288487 4.541074 4.602944 6.680677 13.803242 18 C 5.984539 4.762381 5.093117 6.930830 13.790470 19 C 5.959063 4.300124 4.659360 6.211932 13.006507 20 C 5.277426 3.566874 3.633359 5.093970 12.192705 21 C 5.812222 4.647906 3.792031 2.385573 9.960206 22 C 6.766816 5.871063 4.855235 1.346570 8.930337 23 C 8.474873 7.997547 6.813034 2.311923 7.791034 24 C 8.891430 8.052838 7.006533 1.342807 6.876303 25 C 10.315404 9.363667 8.372435 2.445692 5.400867 26 C 11.302277 10.524584 9.453526 3.727939 4.841870 27 C 12.624355 11.750508 10.724389 4.873423 3.516181 28 C 13.045149 11.944744 11.034626 5.078899 2.596649 29 C 12.206905 10.940933 10.129725 4.232396 3.517554 30 C 10.837219 9.617685 8.777395 2.844792 4.841861 31 C 14.451162 13.298858 12.419341 6.480140 1.163849 32 H 2.156245 2.102747 3.136033 9.009708 16.499936 33 H 2.152968 3.245179 2.137937 6.586971 14.015539 34 H 4.377494 4.265947 3.731131 5.835088 13.226125 35 H 6.814222 5.653946 6.098621 7.865130 14.481380 36 H 6.325108 4.809697 4.209436 2.559785 9.755596 37 H 9.187443 8.891411 7.655849 3.347055 7.723124 38 H 11.140512 10.577853 9.422484 4.085140 5.639678 39 H 13.412917 12.649063 11.575440 5.835038 3.499185 40 H 12.711288 11.291072 10.585449 4.870061 3.500547 41 H 10.257690 8.883145 8.148373 2.485689 5.657972 42 H 4.219132 2.509639 2.057280 4.772814 11.992924 43 H 3.989926 3.242504 2.081200 4.524682 11.798789 11 12 13 14 15 11 C 0.000000 12 C 2.097582 0.000000 13 C 3.486807 2.533308 0.000000 14 C 4.367770 3.299566 1.559775 0.000000 15 C 4.252866 3.831358 2.578952 1.571409 0.000000 16 C 4.426592 4.043330 3.616662 2.578233 1.401552 17 C 4.943223 5.055378 4.761051 3.850263 2.403265 18 C 5.338408 5.807275 5.142202 4.382506 2.811146 19 C 5.167038 5.641964 4.467529 3.878505 2.437361 20 C 4.617854 4.717299 3.187512 2.598346 1.398691 21 C 5.723123 4.672164 2.499520 1.485863 2.456028 22 C 6.867991 5.530265 3.558824 2.580717 3.657319 23 C 8.849008 7.175814 5.621599 4.757910 5.904077 24 C 9.058068 7.611508 5.671148 4.815594 5.817762 25 C 10.423975 9.038217 6.992936 6.188195 7.096848 26 C 11.525305 9.999413 8.111595 7.325488 8.309567 27 C 12.795010 11.325180 9.350417 8.588438 9.509285 28 C 13.072004 11.776345 9.616153 8.875549 9.664750 29 C 12.118094 10.978782 8.698707 7.968645 8.649618 30 C 10.773470 9.608188 7.355544 6.592500 7.315990 31 C 14.448116 13.186338 10.991384 10.272996 11.021564 32 H 1.081468 3.140998 4.474866 5.327058 5.009918 33 H 3.156932 1.079701 2.863268 3.405396 4.218995 34 H 4.567112 3.817080 3.854448 2.805702 2.181582 35 H 6.122647 6.762408 6.215198 5.467854 3.896645 36 H 6.010151 5.286503 2.908815 2.197084 2.685836 37 H 9.670032 7.889323 6.532697 5.705638 6.868985 38 H 11.490287 9.827878 8.152809 7.371392 8.446737 39 H 13.654695 12.102252 10.227321 9.474093 10.439574 40 H 12.514431 11.524236 9.153503 8.461617 9.019360 41 H 10.082104 9.078956 6.729144 5.984710 6.582201 42 H 3.758917 3.343870 1.087063 2.183600 2.840035 43 H 4.117657 2.777130 1.092137 2.162198 3.509467 16 17 18 19 20 16 C 0.000000 17 C 1.390022 0.000000 18 C 2.440757 1.398574 0.000000 19 C 2.807907 2.397949 1.387761 0.000000 20 C 2.398088 2.725007 2.376367 1.370848 0.000000 21 C 3.578301 4.712933 5.020147 4.306930 3.024835 22 C 4.545465 5.719918 6.145568 5.537778 4.328989 23 C 6.514877 7.715503 8.317890 7.865867 6.716364 24 C 6.617683 7.709901 8.083261 7.464533 6.356893 25 C 7.927882 8.932300 9.186940 8.505660 7.474881 26 C 9.053259 10.095268 10.443242 9.830175 8.789427 27 C 10.282878 11.262903 11.521118 10.863127 9.878323 28 C 10.523577 11.402074 11.490889 10.739376 9.836950 29 C 9.578759 10.392063 10.366754 9.545379 8.686369 30 C 8.249593 9.119134 9.161088 8.359194 7.432395 31 C 11.886532 12.717720 12.745895 11.974013 11.123721 32 H 5.087150 5.350860 5.602173 5.500579 5.183899 33 H 4.365425 5.519849 6.418720 6.303803 5.293702 34 H 1.082563 2.133622 3.405914 3.889128 3.399843 35 H 3.405110 2.142094 1.089457 2.180129 3.383221 36 H 3.963643 4.877671 4.875945 3.928016 2.710915 37 H 7.378220 8.586374 9.266198 8.882566 7.746441 38 H 9.095885 10.206265 10.690899 10.166337 9.082699 39 H 11.162881 12.167880 12.486517 11.870520 10.873694 40 H 9.992573 10.708191 10.543695 9.658492 8.891387 41 H 7.585211 8.385254 8.313907 7.440050 6.554235 42 H 4.075766 5.031170 5.115108 4.193577 2.942350 43 H 4.483007 5.719938 6.183464 5.514343 4.197564 21 22 23 24 25 21 C 0.000000 22 C 1.382555 0.000000 23 C 3.806774 2.439320 0.000000 24 C 3.540880 2.236350 1.408136 0.000000 25 C 4.822638 3.621721 2.561966 1.475652 0.000000 26 C 6.044004 4.749692 3.027351 2.514899 1.405306 27 C 7.245798 6.010432 4.415328 3.787389 2.428205 28 C 7.443544 6.358559 5.233772 4.279687 2.804219 29 C 6.496040 5.572277 4.985776 3.768940 2.428412 30 C 5.126830 4.185226 3.809040 2.487991 1.406081 31 C 8.826535 7.775625 6.641023 5.712467 4.237019 32 H 6.657113 7.854952 9.893766 10.058947 11.406020 33 H 4.674830 5.284635 6.615379 7.224712 8.671328 34 H 3.901358 4.645256 6.320857 6.651542 8.025455 35 H 6.058444 7.146065 9.270925 9.004331 10.049290 36 H 1.084055 2.088348 4.472036 3.878630 4.939933 37 H 4.853551 3.502066 1.080785 2.240172 2.945493 38 H 6.226545 4.864002 2.719552 2.752305 2.170000 39 H 8.179511 6.897692 5.066516 4.662003 3.410738 40 H 6.976321 6.212933 5.931012 4.636201 3.411569 41 H 4.499929 3.798938 4.086407 2.679787 2.153087 42 H 2.704212 3.886257 6.096489 5.904011 7.099951 43 H 2.758903 3.453024 5.180017 5.352254 6.667880 26 27 28 29 30 26 C 0.000000 27 C 1.388812 0.000000 28 C 2.416997 1.405050 0.000000 29 C 2.797609 2.434103 1.405863 0.000000 30 C 2.422888 2.797016 2.416542 1.387804 0.000000 31 C 3.726411 2.457372 1.432801 2.458932 3.726448 32 H 12.538290 13.792196 14.021844 13.024977 11.694094 33 H 9.518684 10.872332 11.439267 10.751859 9.382493 34 H 9.036531 10.320844 10.701165 9.869227 8.520462 35 H 11.302839 12.336690 12.253951 11.112310 9.959448 36 H 6.271222 7.346959 7.338987 6.243243 4.940311 37 H 2.888801 4.225023 5.278489 5.316727 4.326561 38 H 1.083905 2.131015 3.391077 3.881381 3.413364 39 H 2.149242 1.083968 2.161417 3.416172 3.880977 40 H 3.881753 3.415948 2.161877 1.084154 2.149161 41 H 3.401994 3.880182 3.400867 2.146297 1.083205 42 H 8.304780 9.457574 9.572005 8.551957 7.262833 43 H 7.677884 8.930296 9.293360 8.483692 7.157018 31 32 33 34 35 31 C 0.000000 32 H 15.384403 0.000000 33 H 12.859756 4.171714 0.000000 34 H 12.090791 5.298411 3.917578 0.000000 35 H 13.466938 6.240356 7.398267 4.270127 0.000000 36 H 8.659642 6.851234 5.457844 4.523863 5.861790 37 H 6.613021 10.729770 7.223708 7.077102 10.205238 38 H 4.586457 12.532043 9.244054 8.951120 11.578303 39 H 2.679823 14.670524 11.583652 11.132976 13.304038 40 H 2.681406 13.372137 11.383940 10.382932 11.231726 41 H 4.602366 10.957636 8.964783 7.969681 9.097508 42 H 10.897822 4.602727 3.843126 4.547736 6.150520 43 H 10.670357 5.144754 2.775811 4.543335 7.264521 36 37 38 39 40 36 H 0.000000 37 H 5.550046 0.000000 38 H 6.625758 2.215678 0.000000 39 H 8.346957 4.664657 2.452015 0.000000 40 H 6.566343 6.341699 4.965493 4.311354 0.000000 41 H 4.134285 4.813585 4.308256 4.964149 2.477569 42 H 2.689675 7.069943 8.476357 10.388013 8.890787 43 H 3.311124 6.010231 7.639758 9.749728 9.017037 41 42 43 41 H 0.000000 42 H 6.529848 0.000000 43 H 6.652496 1.781599 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099734 0.0578088 0.0546125 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6261790875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.001469 -0.000720 0.000438 Rot= 1.000000 0.000014 0.000003 -0.000035 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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2172 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2930 230. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116897 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000092907 0.000027810 -0.000012975 2 9 -0.000004192 -0.000015031 -0.000022860 3 9 0.000004450 0.000000101 -0.000010274 4 8 -0.000005527 -0.000009935 0.000055148 5 1 0.000025048 0.000018566 0.000012125 6 7 -0.000093439 0.000047250 -0.000048824 7 7 -0.000103243 -0.000108388 -0.000074119 8 7 0.000046250 -0.000024676 0.000067154 9 7 -0.000006070 0.000002231 0.000002687 10 7 0.000029781 -0.000000794 0.000022050 11 6 0.000165858 0.000090292 -0.000089776 12 6 -0.000005541 0.000012316 0.000096785 13 6 -0.000022373 -0.000036252 0.000026460 14 6 -0.000076852 0.000073778 -0.000034741 15 6 0.000050125 -0.000069025 0.000056566 16 6 0.000028175 0.000042667 0.000009373 17 6 -0.000024172 0.000037032 -0.000007756 18 6 0.000003215 -0.000053215 0.000009623 19 6 0.000004455 0.000067029 0.000028470 20 6 0.000004798 -0.000013410 -0.000048416 21 6 0.000017417 -0.000064327 0.000001435 22 6 0.000051710 -0.000026181 0.000000461 23 6 0.000085710 0.000000516 -0.000051023 24 6 -0.000055740 0.000018265 0.000035574 25 6 -0.000004996 0.000018293 -0.000003508 26 6 0.000006852 -0.000009089 -0.000041132 27 6 -0.000006453 0.000026600 0.000033244 28 6 0.000029876 -0.000026045 0.000004371 29 6 -0.000002271 0.000017742 0.000025218 30 6 0.000013044 -0.000046005 -0.000025566 31 6 -0.000057253 0.000008283 -0.000022944 32 1 0.000002740 0.000000102 -0.000018749 33 1 -0.000002417 0.000006098 0.000019752 34 1 -0.000013617 -0.000004997 0.000009424 35 1 -0.000008828 -0.000005530 -0.000007545 36 1 -0.000009079 -0.000002733 0.000004255 37 1 0.000004272 -0.000009846 -0.000003367 38 1 -0.000001714 0.000001078 -0.000000647 39 1 0.000001369 0.000003415 -0.000002397 40 1 0.000003639 -0.000007410 0.000001338 41 1 0.000000893 0.000003717 -0.000004119 42 1 0.000016710 0.000003234 -0.000003758 43 1 0.000000296 0.000006473 0.000012981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165858 RMS 0.000039081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121408 RMS 0.000028097 Search for a local minimum. Step number 9 out of a maximum of 236 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 3 2 4 5 6 7 8 9 DE= -7.51D-07 DEPred=-1.37D-06 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.1639D-01 2.5147D-02 Trust test= 5.48D-01 RLast= 8.38D-03 DXMaxT set to 1.29D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00802 0.00996 0.01074 0.01083 Eigenvalues --- 0.01190 0.01447 0.01495 0.01594 0.01656 Eigenvalues --- 0.01706 0.01733 0.01761 0.01942 0.01981 Eigenvalues --- 0.02020 0.02021 0.02050 0.02085 0.02093 Eigenvalues --- 0.02101 0.02129 0.02129 0.02153 0.02162 Eigenvalues --- 0.02166 0.02169 0.02237 0.02246 0.02292 Eigenvalues --- 0.02329 0.02406 0.02443 0.02451 0.03342 Eigenvalues --- 0.04400 0.05028 0.05444 0.06803 0.06950 Eigenvalues --- 0.07633 0.08243 0.09418 0.11821 0.13001 Eigenvalues --- 0.15822 0.15910 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16070 Eigenvalues --- 0.16188 0.17364 0.20032 0.21264 0.22036 Eigenvalues --- 0.22431 0.22930 0.23256 0.23501 0.23571 Eigenvalues --- 0.23695 0.23987 0.24493 0.24836 0.24928 Eigenvalues --- 0.24997 0.24999 0.25055 0.25520 0.25777 Eigenvalues --- 0.26060 0.26454 0.27243 0.31973 0.33236 Eigenvalues --- 0.34185 0.34385 0.34799 0.34997 0.35129 Eigenvalues --- 0.35323 0.35382 0.35397 0.35492 0.35556 Eigenvalues --- 0.35648 0.35872 0.35912 0.36338 0.37018 Eigenvalues --- 0.38851 0.39831 0.40575 0.41157 0.41885 Eigenvalues --- 0.42523 0.43127 0.43716 0.44766 0.44915 Eigenvalues --- 0.45512 0.45805 0.46082 0.46168 0.47756 Eigenvalues --- 0.48098 0.48722 0.50383 0.50583 0.51195 Eigenvalues --- 0.52395 0.52701 0.53096 0.54570 0.54938 Eigenvalues --- 0.58905 0.64186 1.25507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.03845282D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75363 0.23537 0.01852 -0.00089 -0.01037 RFO-DIIS coefs: 0.00374 Iteration 1 RMS(Cart)= 0.00154874 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38134 -0.00004 -0.00004 -0.00003 -0.00007 3.38127 R2 3.20211 -0.00005 -0.00000 -0.00012 -0.00012 3.20199 R3 2.56463 0.00003 0.00002 0.00001 0.00002 2.56465 R4 2.61718 -0.00000 0.00006 -0.00004 0.00002 2.61720 R5 1.83169 -0.00003 0.00005 -0.00014 -0.00009 1.83160 R6 2.68157 -0.00002 -0.00013 0.00024 0.00010 2.68168 R7 2.57928 0.00001 -0.00003 0.00007 0.00004 2.57932 R8 2.50272 0.00011 0.00005 -0.00000 0.00005 2.50277 R9 2.57731 0.00007 0.00003 0.00000 0.00004 2.57735 R10 2.50220 0.00000 0.00002 -0.00003 -0.00001 2.50219 R11 2.55496 -0.00006 -0.00002 -0.00003 -0.00005 2.55491 R12 2.73954 0.00004 0.00001 0.00003 0.00005 2.73959 R13 2.54465 0.00001 0.00002 -0.00001 0.00001 2.54466 R14 2.53754 0.00001 -0.00006 0.00008 0.00002 2.53756 R15 2.19936 0.00001 -0.00001 0.00003 0.00002 2.19937 R16 2.04368 0.00002 0.00002 -0.00002 0.00000 2.04368 R17 2.04034 0.00001 0.00002 -0.00003 -0.00001 2.04033 R18 2.94755 0.00001 0.00001 0.00004 0.00005 2.94759 R19 2.05425 0.00001 0.00000 -0.00000 0.00000 2.05425 R20 2.06384 0.00000 0.00003 -0.00006 -0.00002 2.06382 R21 2.96953 -0.00005 0.00000 -0.00021 -0.00021 2.96933 R22 2.80787 -0.00005 0.00001 -0.00011 -0.00009 2.80778 R23 2.64855 -0.00002 0.00003 -0.00008 -0.00005 2.64850 R24 2.64314 0.00002 -0.00004 0.00008 0.00005 2.64319 R25 2.62676 0.00001 -0.00000 0.00001 0.00001 2.62677 R26 2.04575 0.00001 0.00001 -0.00002 -0.00000 2.04574 R27 2.64292 -0.00003 -0.00006 0.00006 0.00000 2.64292 R28 2.62249 0.00004 0.00003 0.00003 0.00006 2.62255 R29 2.05878 0.00001 0.00001 -0.00001 0.00000 2.05878 R30 2.59053 0.00002 0.00006 -0.00008 -0.00003 2.59050 R31 2.61265 -0.00004 -0.00001 -0.00007 -0.00008 2.61257 R32 2.04857 -0.00000 0.00000 0.00001 0.00001 2.04857 R33 2.66099 0.00003 0.00004 -0.00001 0.00003 2.66102 R34 2.04239 0.00001 0.00001 -0.00002 -0.00000 2.04239 R35 2.78858 -0.00002 -0.00004 0.00004 0.00001 2.78858 R36 2.65564 -0.00001 -0.00002 0.00002 -0.00000 2.65564 R37 2.65711 -0.00003 -0.00001 -0.00001 -0.00003 2.65708 R38 2.62447 0.00004 0.00000 0.00005 0.00005 2.62452 R39 2.04828 -0.00000 0.00003 -0.00006 -0.00003 2.04825 R40 2.65516 -0.00002 -0.00001 -0.00001 -0.00002 2.65514 R41 2.04840 -0.00000 0.00002 -0.00004 -0.00002 2.04838 R42 2.65670 -0.00000 -0.00002 0.00003 0.00002 2.65671 R43 2.70760 0.00001 0.00003 -0.00005 -0.00002 2.70758 R44 2.62257 0.00003 0.00002 0.00000 0.00002 2.62259 R45 2.04875 -0.00001 0.00001 -0.00004 -0.00003 2.04873 R46 2.04696 0.00001 0.00001 -0.00001 -0.00000 2.04696 A1 1.55056 -0.00000 -0.00002 0.00001 -0.00001 1.55055 A2 1.90929 -0.00002 -0.00005 0.00001 -0.00004 1.90925 A3 1.78908 0.00006 0.00013 -0.00009 0.00003 1.78912 A4 1.78520 0.00011 0.00014 -0.00004 0.00010 1.78530 A5 1.91160 -0.00005 -0.00007 0.00001 -0.00006 1.91154 A6 2.11290 0.00006 0.00006 0.00003 0.00009 2.11299 A7 2.25840 -0.00001 0.00001 -0.00004 -0.00003 2.25837 A8 1.96378 -0.00002 -0.00004 0.00002 -0.00001 1.96377 A9 2.01124 -0.00011 -0.00016 0.00007 -0.00010 2.01115 A10 2.15040 0.00005 0.00008 -0.00005 0.00003 2.15043 A11 2.12151 0.00006 0.00009 -0.00001 0.00007 2.12159 A12 1.92764 -0.00001 -0.00004 0.00006 0.00002 1.92766 A13 2.21412 0.00002 -0.00001 0.00009 0.00008 2.21421 A14 2.14143 -0.00002 0.00004 -0.00015 -0.00011 2.14132 A15 1.96651 0.00001 -0.00002 0.00009 0.00007 1.96657 A16 1.87665 -0.00001 0.00000 -0.00006 -0.00006 1.87659 A17 1.90443 0.00001 -0.00001 0.00006 0.00005 1.90448 A18 1.91787 0.00001 -0.00003 0.00011 0.00008 1.91795 A19 1.88391 -0.00001 0.00000 -0.00003 -0.00002 1.88389 A20 1.91427 -0.00000 0.00007 -0.00018 -0.00011 1.91416 A21 1.83087 0.00002 -0.00002 0.00000 -0.00002 1.83085 A22 1.95339 0.00001 -0.00011 0.00035 0.00024 1.95363 A23 1.95536 -0.00007 0.00003 -0.00057 -0.00054 1.95482 A24 1.93557 -0.00003 0.00003 0.00009 0.00012 1.93569 A25 1.92482 0.00002 0.00007 -0.00007 0.00000 1.92482 A26 1.86518 0.00005 -0.00000 0.00019 0.00018 1.86537 A27 2.09733 -0.00002 -0.00009 0.00022 0.00013 2.09747 A28 2.12831 0.00005 0.00007 -0.00008 -0.00001 2.12830 A29 2.05646 -0.00003 0.00002 -0.00014 -0.00012 2.05633 A30 2.07406 0.00003 -0.00006 0.00016 0.00010 2.07416 A31 2.13512 -0.00001 0.00003 -0.00004 -0.00001 2.13511 A32 2.07283 -0.00001 0.00003 -0.00010 -0.00008 2.07275 A33 2.06248 -0.00000 0.00002 -0.00004 -0.00002 2.06246 A34 2.08776 0.00001 -0.00007 0.00016 0.00009 2.08785 A35 2.13196 -0.00001 0.00006 -0.00013 -0.00007 2.13189 A36 2.07293 0.00002 0.00004 0.00002 0.00006 2.07298 A37 2.06507 -0.00002 0.00001 -0.00011 -0.00010 2.06496 A38 2.14411 0.00001 -0.00004 0.00008 0.00005 2.14415 A39 2.07616 -0.00003 -0.00009 -0.00002 -0.00011 2.07605 A40 2.04555 -0.00001 0.00001 -0.00013 -0.00012 2.04544 A41 2.08502 -0.00002 -0.00006 0.00006 0.00000 2.08503 A42 2.15192 0.00002 0.00005 0.00007 0.00012 2.15205 A43 2.23754 -0.00012 -0.00008 -0.00022 -0.00030 2.23723 A44 2.03566 0.00007 0.00006 0.00007 0.00013 2.03579 A45 2.00998 0.00005 0.00003 0.00015 0.00017 2.01016 A46 1.96150 0.00003 0.00004 -0.00002 0.00002 1.96153 A47 2.19348 -0.00008 -0.00004 -0.00012 -0.00017 2.19332 A48 2.12713 0.00006 0.00001 0.00016 0.00017 2.12730 A49 1.95316 0.00002 -0.00001 0.00007 0.00006 1.95322 A50 2.09870 -0.00002 0.00002 -0.00009 -0.00007 2.09863 A51 2.23131 -0.00000 -0.00001 0.00002 0.00000 2.23131 A52 1.99572 -0.00002 0.00002 -0.00009 -0.00007 1.99565 A53 2.10000 0.00000 -0.00002 0.00006 0.00004 2.10004 A54 2.18743 0.00002 -0.00000 0.00003 0.00003 2.18746 A55 2.12205 0.00000 0.00000 0.00001 0.00001 2.12207 A56 2.08347 -0.00001 -0.00000 -0.00002 -0.00002 2.08345 A57 2.07766 0.00000 -0.00000 0.00001 0.00001 2.07767 A58 2.10651 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 A59 2.10808 0.00000 -0.00002 0.00004 0.00002 2.10810 A60 2.06859 0.00000 0.00002 -0.00004 -0.00002 2.06857 A61 2.09072 0.00000 0.00002 -0.00004 -0.00002 2.09070 A62 2.09825 0.00000 0.00001 -0.00001 -0.00000 2.09824 A63 2.09422 -0.00000 -0.00003 0.00004 0.00002 2.09424 A64 2.09408 -0.00000 -0.00003 0.00005 0.00002 2.09410 A65 2.09395 0.00001 0.00002 -0.00003 -0.00001 2.09394 A66 2.09516 -0.00000 0.00001 -0.00002 -0.00001 2.09515 A67 2.09030 -0.00000 0.00002 -0.00004 -0.00002 2.09029 A68 2.09352 -0.00000 -0.00003 0.00005 0.00002 2.09354 A69 2.09936 0.00000 0.00001 -0.00001 -0.00000 2.09936 A70 2.10709 0.00000 -0.00001 0.00002 0.00001 2.10710 A71 2.08017 -0.00000 -0.00001 0.00002 0.00001 2.08018 A72 2.09592 -0.00000 0.00002 -0.00004 -0.00002 2.09590 A73 3.14201 -0.00002 -0.00020 0.00002 -0.00018 3.14183 A74 3.14051 0.00006 0.00033 0.00134 0.00167 3.14218 D1 -0.00604 -0.00004 -0.00036 -0.00043 -0.00079 -0.00683 D2 3.08644 -0.00001 -0.00024 0.00005 -0.00019 3.08625 D3 0.00067 0.00004 0.00041 0.00036 0.00077 0.00143 D4 3.13662 0.00001 0.00010 0.00019 0.00029 3.13691 D5 -2.91332 -0.00000 -0.00048 0.00062 0.00014 -2.91317 D6 -0.81313 -0.00002 -0.00051 0.00092 0.00041 -0.81271 D7 1.28159 0.00000 -0.00057 0.00101 0.00044 1.28203 D8 0.00300 -0.00006 -0.00044 -0.00056 -0.00100 0.00200 D9 3.13627 0.00000 -0.00000 0.00008 0.00007 3.13635 D10 -0.00444 0.00003 0.00021 0.00032 0.00052 -0.00392 D11 3.13730 0.00002 0.00007 0.00032 0.00039 3.13769 D12 -0.00250 -0.00004 -0.00031 -0.00032 -0.00063 -0.00313 D13 -3.12080 -0.00003 -0.00025 -0.00011 -0.00037 -3.12117 D14 -0.00034 0.00006 0.00047 0.00055 0.00103 0.00069 D15 -3.13376 -0.00000 0.00004 -0.00007 -0.00003 -3.13379 D16 0.00461 0.00000 0.00007 -0.00001 0.00006 0.00467 D17 -3.13712 0.00001 0.00019 -0.00001 0.00018 -3.13693 D18 3.12039 -0.00001 0.00000 -0.00023 -0.00023 3.12016 D19 -0.02134 0.00000 0.00013 -0.00024 -0.00011 -0.02145 D20 1.79050 -0.00001 0.00002 -0.00038 -0.00036 1.79014 D21 -0.32538 -0.00001 0.00007 -0.00053 -0.00046 -0.32584 D22 -2.40049 -0.00000 -0.00001 -0.00031 -0.00032 -2.40081 D23 -1.32269 0.00001 0.00009 -0.00013 -0.00004 -1.32273 D24 2.84461 -0.00000 0.00014 -0.00028 -0.00014 2.84448 D25 0.76951 0.00001 0.00007 -0.00006 0.00000 0.76951 D26 0.00998 0.00003 0.00021 0.00038 0.00059 0.01057 D27 -3.08464 0.00000 0.00009 -0.00006 0.00003 -3.08461 D28 -0.00966 0.00000 0.00011 -0.00011 0.00000 -0.00966 D29 3.14070 -0.00001 -0.00001 -0.00022 -0.00023 3.14047 D30 1.12959 0.00003 -0.00015 0.00020 0.00005 1.12964 D31 -0.98238 0.00002 -0.00003 -0.00027 -0.00030 -0.98268 D32 -3.04503 -0.00004 -0.00009 -0.00051 -0.00061 -3.04564 D33 -3.06136 0.00003 -0.00019 0.00025 0.00007 -3.06129 D34 1.10985 0.00001 -0.00007 -0.00021 -0.00028 1.10957 D35 -0.95279 -0.00004 -0.00013 -0.00046 -0.00059 -0.95338 D36 -0.97442 0.00002 -0.00012 0.00008 -0.00004 -0.97445 D37 -3.08639 0.00001 0.00000 -0.00038 -0.00038 -3.08677 D38 1.13415 -0.00005 -0.00006 -0.00063 -0.00069 1.13346 D39 -0.03865 -0.00001 -0.00012 0.00043 0.00031 -0.03834 D40 -3.12908 -0.00001 -0.00016 0.00037 0.00020 -3.12888 D41 1.99935 0.00001 -0.00019 0.00071 0.00052 1.99987 D42 -1.09109 0.00001 -0.00024 0.00065 0.00041 -1.09067 D43 -2.18533 0.00004 -0.00009 0.00080 0.00071 -2.18463 D44 1.00742 0.00004 -0.00013 0.00073 0.00060 1.00802 D45 0.12806 -0.00003 -0.00024 -0.00102 -0.00126 0.12680 D46 -3.01474 -0.00002 -0.00022 -0.00077 -0.00099 -3.01572 D47 -1.90428 -0.00002 -0.00028 -0.00063 -0.00090 -1.90518 D48 1.23611 -0.00001 -0.00026 -0.00038 -0.00064 1.23547 D49 2.27352 -0.00002 -0.00035 -0.00081 -0.00117 2.27236 D50 -0.86927 -0.00002 -0.00033 -0.00056 -0.00090 -0.87017 D51 -3.11154 -0.00001 0.00004 -0.00025 -0.00021 -3.11175 D52 -0.02265 0.00000 -0.00010 0.00017 0.00007 -0.02257 D53 -0.01903 -0.00001 0.00008 -0.00019 -0.00011 -0.01914 D54 3.06986 0.00000 -0.00005 0.00023 0.00018 3.07004 D55 0.04864 0.00001 -0.00030 0.00053 0.00023 0.04887 D56 -3.13294 0.00001 -0.00012 0.00058 0.00047 -3.13247 D57 -3.04295 0.00001 -0.00034 0.00046 0.00012 -3.04282 D58 0.05867 0.00001 -0.00016 0.00051 0.00036 0.05902 D59 -3.14008 -0.00000 -0.00014 0.00015 0.00000 -3.14008 D60 -0.04637 -0.00000 0.00007 -0.00022 -0.00015 -0.04652 D61 0.05231 -0.00001 -0.00001 -0.00026 -0.00028 0.05203 D62 -3.13716 -0.00001 0.00020 -0.00063 -0.00043 -3.13759 D63 -3.11585 0.00001 0.00007 -0.00004 0.00003 -3.11581 D64 0.07440 0.00000 0.00003 0.00001 0.00004 0.07444 D65 0.07430 0.00001 -0.00014 0.00034 0.00019 0.07449 D66 -3.01864 0.00000 -0.00019 0.00039 0.00020 -3.01844 D67 -0.03490 0.00000 0.00007 -0.00004 0.00004 -0.03486 D68 3.05571 0.00000 0.00012 -0.00009 0.00003 3.05574 D69 3.06950 -0.00001 0.00027 -0.00035 -0.00008 3.06942 D70 -0.03125 -0.00001 0.00008 -0.00040 -0.00032 -0.03157 D71 0.06580 -0.00004 -0.00013 -0.00077 -0.00090 0.06490 D72 -3.12927 -0.00001 0.00000 -0.00025 -0.00025 -3.12952 D73 -3.07460 -0.00005 -0.00015 -0.00101 -0.00117 -3.07577 D74 0.01351 -0.00002 -0.00002 -0.00050 -0.00052 0.01299 D75 0.00491 -0.00003 -0.00039 -0.00023 -0.00062 0.00428 D76 3.13723 -0.00002 -0.00026 -0.00011 -0.00038 3.13685 D77 -3.13052 -0.00000 -0.00005 -0.00005 -0.00010 -3.13062 D78 0.00180 0.00001 0.00008 0.00007 0.00015 0.00195 D79 -3.08629 0.00000 0.00016 -0.00034 -0.00019 -3.08648 D80 0.05531 0.00000 0.00016 -0.00041 -0.00025 0.05506 D81 0.06509 -0.00001 0.00002 -0.00047 -0.00045 0.06464 D82 -3.07650 -0.00001 0.00003 -0.00054 -0.00051 -3.07701 D83 -3.13934 -0.00000 -0.00000 -0.00006 -0.00006 -3.13940 D84 0.00692 -0.00000 0.00001 -0.00008 -0.00007 0.00685 D85 0.00224 -0.00000 -0.00001 0.00001 0.00000 0.00225 D86 -3.13467 0.00000 0.00001 -0.00001 -0.00001 -3.13468 D87 3.13951 0.00000 0.00000 0.00006 0.00006 3.13957 D88 -0.00091 0.00000 -0.00001 0.00006 0.00006 -0.00085 D89 -0.00208 0.00000 0.00001 -0.00001 -0.00000 -0.00208 D90 3.14069 -0.00000 -0.00000 -0.00000 -0.00001 3.14068 D91 -0.00077 0.00000 0.00000 0.00001 0.00002 -0.00076 D92 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D93 3.13625 0.00000 -0.00001 0.00004 0.00003 3.13627 D94 -0.00380 -0.00000 -0.00001 0.00001 0.00000 -0.00380 D95 -0.00089 -0.00000 -0.00000 -0.00003 -0.00004 -0.00093 D96 3.14118 -0.00000 -0.00001 -0.00005 -0.00006 3.14112 D97 3.13916 -0.00000 -0.00000 -0.00001 -0.00001 3.13915 D98 -0.00195 -0.00000 -0.00001 -0.00002 -0.00003 -0.00199 D99 0.00106 0.00000 0.00001 0.00003 0.00004 0.00109 D100 -3.14108 0.00000 -0.00001 0.00003 0.00003 -3.14105 D101 -3.14101 0.00000 0.00001 0.00004 0.00006 -3.14096 D102 0.00004 0.00000 0.00000 0.00004 0.00005 0.00008 D103 0.00044 -0.00000 -0.00001 -0.00001 -0.00002 0.00043 D104 3.14085 -0.00000 0.00000 -0.00001 -0.00001 3.14084 D105 -3.14061 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D106 -0.00020 0.00000 0.00001 -0.00002 -0.00000 -0.00020 Item Value Threshold Converged? Maximum Force 0.000121 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.005074 0.000006 NO RMS Displacement 0.001549 0.000004 NO Predicted change in Energy=-5.192016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174357 5.333682 7.729001 2 9 0 -0.350066 7.450555 1.368591 3 9 0 2.905127 10.174407 4.808582 4 8 0 2.671074 5.922776 5.014440 5 1 0 1.722561 5.728014 4.971722 6 7 0 5.254827 6.048839 1.665720 7 7 0 4.961989 8.129350 2.527522 8 7 0 4.757167 7.179273 3.484366 9 7 0 1.853929 7.720350 8.754327 10 7 0 -0.050861 9.152547 15.999421 11 6 0 5.256309 7.398652 1.463237 12 6 0 4.933644 5.951314 2.946889 13 6 0 4.378420 7.546880 4.834598 14 6 0 2.859979 7.325661 5.114551 15 6 0 1.978399 8.112046 4.078503 16 6 0 1.170250 7.415918 3.169337 17 6 0 0.429202 8.138280 2.241317 18 6 0 0.421802 9.536688 2.221049 19 6 0 1.248627 10.221890 3.100156 20 6 0 2.012852 9.507265 3.985852 21 6 0 2.504310 7.840472 6.462184 22 6 0 2.169968 7.117740 7.592325 23 6 0 1.757188 5.492277 9.363586 24 6 0 1.629303 6.841821 9.744729 25 6 0 1.270772 7.316945 11.095014 26 6 0 1.094040 6.424859 12.166384 27 6 0 0.754071 6.892145 13.429290 28 6 0 0.585247 8.270793 13.641358 29 6 0 0.761635 9.172150 12.576973 30 6 0 1.101125 8.694670 11.318884 31 6 0 0.233959 8.757163 14.942485 32 1 0 5.486095 7.854333 0.509755 33 1 0 4.818810 5.042588 3.518527 34 1 0 1.138861 6.334430 3.132760 35 1 0 -0.268957 10.040029 1.545460 36 1 0 2.504519 8.917341 6.586819 37 1 0 1.616566 4.613766 9.977212 38 1 0 1.224039 5.357855 12.027045 39 1 0 0.620327 6.197260 14.250391 40 1 0 0.631733 10.235861 12.741306 41 1 0 1.237618 9.384442 10.494921 42 1 0 4.630792 8.595367 4.971314 43 1 0 4.943391 6.937306 5.543092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.163007 0.000000 3 F 5.700482 5.463441 0.000000 4 O 2.821808 4.975299 4.263042 0.000000 5 H 2.821738 4.499497 4.603855 0.969243 0.000000 6 N 6.838429 5.785146 5.693767 4.231500 4.848657 7 N 6.530087 5.479217 3.690011 4.037577 4.715339 8 N 5.300381 5.534792 3.762237 2.876056 3.677936 9 N 2.617280 7.712294 4.764066 4.229155 4.277238 10 N 9.377377 14.732531 11.619679 11.769034 11.682577 11 C 7.281643 5.607414 4.942085 4.633864 5.252415 12 C 5.555513 5.714573 5.041359 3.065095 3.802744 13 C 4.258369 5.863536 3.012502 2.363279 3.221903 14 C 3.357589 4.934795 2.865486 1.419081 1.966365 15 C 4.591714 3.633585 2.375958 2.479652 2.558690 16 C 5.112188 2.356957 3.647765 2.808264 2.530347 17 C 6.405155 1.357157 4.106929 4.198173 3.864876 18 C 7.146624 2.382103 3.642652 5.091425 4.874850 19 C 6.795422 3.637916 2.380119 4.916321 4.891042 20 C 5.608569 4.082094 1.384962 3.786794 3.916496 21 C 2.828019 5.851853 2.888305 2.408595 2.700942 22 C 1.789292 6.722812 4.199154 2.885227 2.999846 23 C 1.694418 8.496782 6.632358 4.464929 4.398323 24 C 2.575796 8.628333 6.090928 4.930067 4.902128 25 C 4.009969 9.861454 7.096156 6.393585 6.342202 26 C 4.695543 10.942112 8.454371 7.340941 7.255604 27 C 6.077773 12.124000 9.471900 8.684715 8.592068 28 C 6.790277 12.335656 9.328640 9.180826 9.106141 29 C 6.342907 11.394191 8.120775 8.449633 8.403886 30 C 5.033422 10.132231 6.915785 7.063579 7.033754 31 C 8.217039 13.649136 10.575430 10.608457 10.526529 32 H 8.332995 5.912818 5.524858 5.652207 6.212453 33 H 4.980557 6.094079 5.626899 2.761387 3.488314 34 H 4.816553 2.564162 4.546812 2.461271 2.022431 35 H 8.145899 2.596774 4.554211 6.134278 5.856525 36 H 3.775739 6.126175 2.214233 3.386375 3.659481 37 H 2.425668 9.274878 7.700380 5.239714 5.129105 38 H 4.401918 10.975420 8.839199 7.182596 7.082594 39 H 6.759387 12.978951 10.496941 9.464866 9.355684 40 H 7.178736 11.749915 8.252285 9.081083 9.048593 41 H 4.993641 9.463115 5.978217 6.638794 6.641563 42 H 4.927220 6.252931 2.344732 3.314377 4.084056 43 H 3.875223 6.760959 3.895234 2.544046 3.487491 6 7 8 9 10 6 N 0.000000 7 N 2.270899 0.000000 8 N 2.198413 1.363873 0.000000 9 N 8.037935 6.971401 6.041031 0.000000 10 N 15.596099 14.410680 13.551294 7.626978 0.000000 11 C 1.364917 1.324101 2.093377 8.052309 15.573787 12 C 1.324410 2.218223 1.352002 6.807384 14.333938 13 C 3.613032 2.449985 1.449729 4.665557 12.118167 14 C 4.388622 3.428861 2.505645 3.796826 11.414504 15 C 4.562162 3.362686 2.990755 4.693852 12.137085 16 C 4.562185 3.911291 3.608493 5.634910 13.004540 17 C 5.289965 4.541823 4.603927 6.680106 13.803790 18 C 5.985951 4.763174 5.093993 6.930641 13.791828 19 C 5.960000 4.300662 4.659934 6.212386 13.008582 20 C 5.277700 3.566901 3.633497 5.094770 12.194695 21 C 5.812173 4.648140 3.792091 2.385654 9.960388 22 C 6.766354 5.871198 4.855174 1.346577 8.930386 23 C 8.473510 7.997292 6.812567 2.311896 7.791080 24 C 8.890648 8.053112 7.006394 1.342820 6.876306 25 C 10.314668 9.364135 8.372328 2.445736 5.400866 26 C 11.301215 10.524922 9.453310 3.727983 4.841824 27 C 12.623373 11.750992 10.724213 4.873488 3.516093 28 C 13.044461 11.945428 11.034529 5.078938 2.596649 29 C 12.206526 10.941750 10.129726 4.232429 3.517625 30 C 10.836846 9.618415 8.777400 2.844814 4.841916 31 C 14.450489 13.299614 12.419246 6.480168 1.163858 32 H 2.156282 2.102785 3.136136 9.010192 16.500697 33 H 2.153031 3.245103 2.137847 6.585934 14.013500 34 H 4.378920 4.266657 3.732228 5.833877 13.225286 35 H 6.815882 5.654904 6.099607 7.864815 14.482824 36 H 6.325324 4.810197 4.209576 2.560107 9.756145 37 H 9.185710 8.890955 7.655211 3.347036 7.723202 38 H 11.139199 10.578015 9.422205 4.085196 5.639577 39 H 13.411732 12.649453 11.575193 5.835091 3.499046 40 H 12.711127 11.292028 10.585504 4.870067 3.500688 41 H 10.257631 8.884011 8.148489 2.485700 5.658046 42 H 4.219144 2.509778 2.057257 4.773658 11.993643 43 H 3.990035 3.242681 2.081245 4.524374 11.797655 11 12 13 14 15 11 C 0.000000 12 C 2.097647 0.000000 13 C 3.486938 2.533288 0.000000 14 C 4.368045 3.299648 1.559799 0.000000 15 C 4.253615 3.831812 2.578991 1.571299 0.000000 16 C 4.427974 4.044463 3.616988 2.578214 1.401528 17 C 4.945040 5.056743 4.761426 3.850260 2.403321 18 C 5.340219 5.808482 5.142451 4.382431 2.811180 19 C 5.168336 5.642753 4.467614 3.878452 2.437452 20 C 4.618424 4.717548 3.187380 2.598266 1.398717 21 C 5.723476 4.672032 2.499504 1.485815 2.456068 22 C 6.868051 5.529786 3.558999 2.580447 3.656814 23 C 8.848368 7.174579 5.621741 4.757283 5.902900 24 C 9.058054 7.610670 5.671343 4.815310 5.817341 25 C 10.424121 9.037341 6.993079 6.188020 7.096784 26 C 11.525194 9.998294 8.111791 7.325184 8.309182 27 C 12.795042 11.324077 9.350578 8.588228 9.509172 28 C 13.072340 11.775407 9.616196 8.875478 9.665106 29 C 12.118685 10.978068 8.698679 7.968708 8.650337 30 C 10.773996 9.607523 7.355545 6.592533 7.316569 31 C 14.448518 13.185377 10.991393 10.272948 11.022040 32 H 1.081469 3.141068 4.475013 5.327301 5.010620 33 H 3.157002 1.079694 2.863121 3.405397 4.219369 34 H 4.568726 3.818600 3.855001 2.805759 2.181552 35 H 6.124720 6.763775 6.215491 5.467764 3.896670 36 H 6.010812 5.286498 2.908599 2.197128 2.686439 37 H 9.669079 7.887806 6.532800 5.704903 6.867580 38 H 11.489913 9.826627 8.153112 7.370965 8.445943 39 H 13.654559 12.101006 10.227506 9.473800 10.439256 40 H 12.515242 11.523645 9.153377 8.461781 9.020435 41 H 10.082884 9.078533 6.729080 5.984898 6.583173 42 H 3.758989 3.343805 1.087064 2.183677 2.840052 43 H 4.117763 2.777147 1.092124 2.162191 3.509446 16 17 18 19 20 16 C 0.000000 17 C 1.390029 0.000000 18 C 2.440715 1.398574 0.000000 19 C 2.807919 2.398018 1.387793 0.000000 20 C 2.398001 2.724971 2.376307 1.370834 0.000000 21 C 3.578101 4.712800 5.020081 4.307102 3.025220 22 C 4.544356 5.718833 6.144753 5.537526 4.329107 23 C 6.512573 7.713079 8.316029 7.865013 6.716064 24 C 6.616350 7.708582 8.082457 7.464592 6.357387 25 C 7.926932 8.931449 9.186689 8.506289 7.475853 26 C 9.051787 10.093798 10.442464 9.830454 8.790139 27 C 10.281740 11.261843 11.520792 10.863829 9.879368 28 C 10.523130 11.401879 11.491417 10.740754 9.838482 29 C 9.578880 10.392554 10.367909 9.547208 8.688223 30 C 8.249552 9.119390 9.161936 8.360721 7.434038 31 C 11.886236 12.717736 12.746681 11.975631 11.125419 32 H 5.088429 5.352673 5.604098 5.501967 5.184482 33 H 4.366533 5.521162 6.419817 6.304475 5.293876 34 H 1.082561 2.133579 3.405854 3.889146 3.399780 35 H 3.405033 2.142030 1.089459 2.180187 3.383194 36 H 3.964055 4.878244 4.876602 3.928859 2.711969 37 H 7.375528 8.583478 9.263945 8.881460 7.745952 38 H 9.093817 10.204068 10.689424 10.166061 9.082986 39 H 11.161420 12.166427 12.485842 11.870979 10.874559 40 H 9.993231 10.709371 10.545554 9.660876 8.893611 41 H 7.585763 8.386204 8.315388 7.442042 6.556222 42 H 4.075974 5.031418 5.115235 4.193548 2.942159 43 H 4.483344 5.720311 6.183649 5.514318 4.197349 21 22 23 24 25 21 C 0.000000 22 C 1.382513 0.000000 23 C 3.806618 2.439238 0.000000 24 C 3.540909 2.236357 1.408152 0.000000 25 C 4.822739 3.621749 2.562003 1.475655 0.000000 26 C 6.044064 4.749707 3.027400 2.514911 1.405305 27 C 7.245910 6.010475 4.415408 3.787420 2.428225 28 C 7.443690 6.358591 5.233826 4.279689 2.804218 29 C 6.496224 5.572317 4.985825 3.768938 2.428417 30 C 5.126999 4.185257 3.809059 2.487969 1.406066 31 C 8.826682 7.775648 6.641071 5.712460 4.237009 32 H 6.657526 7.855066 9.893148 10.059064 11.406378 33 H 4.674418 5.283791 6.613657 7.223280 8.669742 34 H 3.900985 4.643757 6.317812 6.649520 8.023729 35 H 6.058320 7.145117 9.268787 9.003329 10.048877 36 H 1.084058 2.088427 4.472136 3.878941 4.940366 37 H 4.853364 3.501975 1.080784 2.240187 2.945545 38 H 6.226569 4.864023 2.719620 2.752338 2.170000 39 H 8.179590 6.897718 5.066588 4.662026 3.410744 40 H 6.976518 6.212958 5.931040 4.636176 3.411556 41 H 4.500146 3.798983 4.086419 2.679763 2.153080 42 H 2.704530 3.886995 6.097443 5.905027 7.100971 43 H 2.758542 3.453083 5.180364 5.352200 6.667540 26 27 28 29 30 26 C 0.000000 27 C 1.388837 0.000000 28 C 2.417000 1.405042 0.000000 29 C 2.797621 2.434116 1.405871 0.000000 30 C 2.422879 2.797026 2.416545 1.387814 0.000000 31 C 3.726408 2.457350 1.432791 2.458923 3.726442 32 H 12.538363 13.792471 14.022509 13.025933 11.694931 33 H 9.516828 10.870427 11.437485 10.750321 9.381069 34 H 9.034188 10.318800 10.699842 9.868542 8.519671 35 H 11.301824 12.336173 12.254412 11.113488 9.960268 36 H 6.271639 7.347441 7.339492 6.243758 4.940803 37 H 2.888869 4.225133 5.278582 5.316816 4.326608 38 H 1.083888 2.131011 3.391057 3.881377 3.413346 39 H 2.149254 1.083956 2.161409 3.416177 3.880973 40 H 3.881752 3.415951 2.161885 1.084140 2.149159 41 H 3.401989 3.880191 3.400863 2.146292 1.083204 42 H 8.305946 9.458714 9.572954 8.552725 7.263611 43 H 7.677766 8.929981 9.292659 8.482753 7.156193 31 32 33 34 35 31 C 0.000000 32 H 15.385180 0.000000 33 H 12.857906 4.171797 0.000000 34 H 12.089586 5.299878 3.919145 0.000000 35 H 13.467701 6.242642 7.399512 4.270004 0.000000 36 H 8.660153 6.852043 5.457479 4.524044 5.862414 37 H 6.613114 10.728806 7.221694 7.073572 10.202645 38 H 4.586430 12.531780 9.242113 8.948143 11.576503 39 H 2.679809 14.670606 11.581599 11.130562 13.303119 40 H 2.681411 13.373382 11.382502 10.382798 11.233724 41 H 4.602352 10.958756 8.963632 7.969550 9.099033 42 H 10.898742 4.602846 3.842939 4.548153 6.150696 43 H 10.669546 5.144896 2.775670 4.543964 7.264745 36 37 38 39 40 36 H 0.000000 37 H 5.550134 0.000000 38 H 6.626132 2.215753 0.000000 39 H 8.347416 4.664762 2.452006 0.000000 40 H 6.566851 6.341771 4.965474 4.311353 0.000000 41 H 4.134789 4.813624 4.308247 4.964145 2.477551 42 H 2.689714 7.070906 8.477664 10.389225 8.891370 43 H 3.310287 6.010659 7.640019 9.749543 9.015827 41 42 43 41 H 0.000000 42 H 6.530428 0.000000 43 H 6.651453 1.781520 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099577 0.0578070 0.0546170 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6585421400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.000821 0.000108 -0.000114 Rot= 1.000000 -0.000000 -0.000012 0.000011 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1980 27. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2929 230. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116936 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001990 0.000005623 0.000042280 2 9 0.000002251 -0.000001562 -0.000016482 3 9 -0.000003481 0.000000718 -0.000000401 4 8 0.000021076 0.000020746 -0.000034903 5 1 -0.000023396 0.000006412 -0.000027891 6 7 0.000016221 0.000039946 -0.000008476 7 7 0.000009249 -0.000056657 -0.000023745 8 7 0.000004173 -0.000016766 0.000030638 9 7 0.000006343 0.000005475 0.000014938 10 7 -0.000023964 -0.000006396 -0.000013784 11 6 -0.000003249 0.000042242 -0.000077101 12 6 -0.000028108 0.000005399 0.000059167 13 6 -0.000020415 -0.000019443 0.000012648 14 6 -0.000023574 0.000015155 0.000008598 15 6 0.000028885 -0.000036151 0.000024102 16 6 0.000010983 0.000004069 0.000009547 17 6 -0.000016842 0.000037846 0.000014153 18 6 0.000002119 -0.000052186 -0.000000299 19 6 -0.000006200 0.000047747 -0.000002465 20 6 0.000020559 -0.000014891 -0.000000421 21 6 -0.000002730 0.000004350 -0.000011845 22 6 -0.000008788 -0.000019159 0.000006883 23 6 0.000010300 -0.000007737 -0.000031824 24 6 -0.000013802 0.000020447 0.000022944 25 6 0.000003565 0.000010114 -0.000009632 26 6 0.000005128 0.000006216 -0.000020124 27 6 -0.000005265 0.000021962 0.000002555 28 6 -0.000018467 -0.000013936 -0.000014594 29 6 -0.000005476 -0.000004506 0.000014983 30 6 0.000011446 -0.000027550 -0.000014323 31 6 0.000049202 0.000014179 0.000035269 32 1 0.000005472 0.000001226 -0.000013161 33 1 -0.000004942 -0.000006245 0.000009332 34 1 -0.000006520 -0.000012091 0.000003950 35 1 -0.000006400 0.000003413 -0.000004919 36 1 0.000003495 0.000003697 0.000008793 37 1 -0.000002618 -0.000009220 0.000001851 38 1 -0.000000053 -0.000009523 -0.000004003 39 1 -0.000001256 -0.000001541 0.000003509 40 1 0.000000366 0.000000680 0.000003508 41 1 0.000002532 0.000003398 -0.000005327 42 1 0.000002084 0.000003739 -0.000000355 43 1 0.000008110 -0.000009235 0.000006425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077101 RMS 0.000019592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074906 RMS 0.000016538 Search for a local minimum. Step number 10 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 DE= -3.98D-07 DEPred=-5.19D-07 R= 7.67D-01 Trust test= 7.67D-01 RLast= 4.80D-03 DXMaxT set to 1.29D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00754 0.00886 0.01075 0.01087 Eigenvalues --- 0.01171 0.01453 0.01496 0.01589 0.01673 Eigenvalues --- 0.01732 0.01759 0.01789 0.01945 0.01980 Eigenvalues --- 0.02017 0.02020 0.02046 0.02086 0.02088 Eigenvalues --- 0.02093 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02166 0.02189 0.02240 0.02277 0.02291 Eigenvalues --- 0.02398 0.02409 0.02445 0.02462 0.03439 Eigenvalues --- 0.04403 0.05424 0.05663 0.06721 0.07424 Eigenvalues --- 0.07805 0.08244 0.09404 0.12215 0.12985 Eigenvalues --- 0.15759 0.15860 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16068 Eigenvalues --- 0.16276 0.17720 0.20255 0.21849 0.22029 Eigenvalues --- 0.22377 0.22841 0.23087 0.23568 0.23668 Eigenvalues --- 0.23878 0.24033 0.24481 0.24794 0.24917 Eigenvalues --- 0.24998 0.25009 0.25100 0.25413 0.25776 Eigenvalues --- 0.26109 0.27025 0.29736 0.32315 0.33131 Eigenvalues --- 0.34277 0.34416 0.34996 0.35094 0.35264 Eigenvalues --- 0.35374 0.35383 0.35400 0.35543 0.35634 Eigenvalues --- 0.35861 0.35893 0.36083 0.36624 0.37526 Eigenvalues --- 0.38731 0.39894 0.40614 0.41165 0.41885 Eigenvalues --- 0.42496 0.43081 0.43708 0.44725 0.44924 Eigenvalues --- 0.45456 0.45854 0.46066 0.46172 0.47439 Eigenvalues --- 0.48205 0.49271 0.50355 0.50493 0.51419 Eigenvalues --- 0.52392 0.52955 0.53176 0.54601 0.54944 Eigenvalues --- 0.58773 0.64102 1.25547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.85257276D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13160 0.06146 -0.15340 -0.03563 0.00049 RFO-DIIS coefs: -0.00094 -0.00358 Iteration 1 RMS(Cart)= 0.00048671 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38127 -0.00000 0.00006 -0.00009 -0.00003 3.38124 R2 3.20199 -0.00002 0.00002 -0.00013 -0.00011 3.20187 R3 2.56465 0.00001 -0.00004 0.00007 0.00003 2.56468 R4 2.61720 -0.00000 -0.00005 0.00009 0.00004 2.61724 R5 1.83160 0.00002 -0.00004 0.00003 -0.00001 1.83159 R6 2.68168 -0.00002 0.00016 -0.00015 0.00001 2.68168 R7 2.57932 -0.00000 0.00003 -0.00001 0.00002 2.57934 R8 2.50277 0.00007 -0.00005 0.00013 0.00008 2.50285 R9 2.57735 0.00004 -0.00002 0.00007 0.00005 2.57740 R10 2.50219 0.00000 -0.00002 0.00001 -0.00000 2.50218 R11 2.55491 -0.00003 0.00003 -0.00008 -0.00006 2.55486 R12 2.73959 0.00002 -0.00002 0.00007 0.00004 2.73963 R13 2.54466 0.00001 -0.00002 0.00005 0.00003 2.54469 R14 2.53756 -0.00001 0.00004 -0.00006 -0.00002 2.53754 R15 2.19937 -0.00001 0.00001 -0.00001 0.00000 2.19937 R16 2.04368 0.00001 -0.00002 0.00004 0.00002 2.04370 R17 2.04033 0.00001 -0.00002 0.00003 0.00001 2.04034 R18 2.94759 -0.00001 -0.00001 0.00002 0.00002 2.94761 R19 2.05425 0.00000 -0.00000 0.00001 0.00000 2.05425 R20 2.06382 0.00001 -0.00003 0.00004 0.00001 2.06383 R21 2.96933 -0.00005 -0.00006 -0.00017 -0.00023 2.96910 R22 2.80778 0.00003 0.00001 0.00003 0.00004 2.80782 R23 2.64850 -0.00000 -0.00003 0.00001 -0.00002 2.64848 R24 2.64319 0.00001 0.00005 -0.00001 0.00005 2.64324 R25 2.62677 0.00001 0.00001 0.00000 0.00001 2.62678 R26 2.04574 0.00001 -0.00001 0.00003 0.00002 2.04577 R27 2.64292 -0.00003 0.00007 -0.00012 -0.00005 2.64287 R28 2.62255 0.00002 -0.00004 0.00012 0.00008 2.62262 R29 2.05878 0.00001 -0.00001 0.00003 0.00002 2.05880 R30 2.59050 0.00003 -0.00008 0.00011 0.00003 2.59053 R31 2.61257 0.00003 -0.00001 0.00001 -0.00000 2.61257 R32 2.04857 0.00000 -0.00000 0.00001 0.00001 2.04858 R33 2.66102 0.00001 -0.00005 0.00010 0.00005 2.66107 R34 2.04239 0.00001 -0.00001 0.00003 0.00001 2.04240 R35 2.78858 -0.00002 0.00004 -0.00008 -0.00004 2.78854 R36 2.65564 -0.00001 0.00001 -0.00003 -0.00002 2.65562 R37 2.65708 -0.00002 0.00002 -0.00005 -0.00004 2.65704 R38 2.62452 0.00002 -0.00000 0.00004 0.00004 2.62456 R39 2.04825 0.00001 -0.00002 0.00003 0.00000 2.04825 R40 2.65514 -0.00001 0.00001 -0.00004 -0.00002 2.65512 R41 2.04838 0.00000 -0.00001 0.00001 -0.00000 2.04838 R42 2.65671 -0.00001 0.00001 -0.00002 -0.00000 2.65671 R43 2.70758 0.00002 -0.00003 0.00005 0.00002 2.70760 R44 2.62259 0.00002 -0.00002 0.00005 0.00003 2.62262 R45 2.04873 0.00000 -0.00001 0.00000 -0.00001 2.04872 R46 2.04696 0.00001 -0.00001 0.00002 0.00001 2.04697 A1 1.55055 0.00001 -0.00000 0.00003 0.00002 1.55058 A2 1.90925 -0.00002 0.00002 -0.00010 -0.00008 1.90917 A3 1.78912 0.00004 -0.00008 0.00019 0.00011 1.78922 A4 1.78530 0.00006 -0.00009 0.00025 0.00016 1.78546 A5 1.91154 -0.00003 0.00004 -0.00011 -0.00007 1.91147 A6 2.11299 0.00003 -0.00005 0.00015 0.00010 2.11309 A7 2.25837 -0.00001 0.00001 -0.00005 -0.00004 2.25833 A8 1.96377 0.00000 0.00002 -0.00000 0.00002 1.96379 A9 2.01115 -0.00006 0.00011 -0.00028 -0.00017 2.01097 A10 2.15043 0.00003 -0.00005 0.00012 0.00006 2.15049 A11 2.12159 0.00004 -0.00006 0.00017 0.00011 2.12170 A12 1.92766 -0.00001 0.00003 -0.00005 -0.00002 1.92764 A13 2.21421 0.00001 0.00001 0.00005 0.00007 2.21427 A14 2.14132 0.00000 -0.00004 -0.00000 -0.00005 2.14127 A15 1.96657 -0.00000 0.00001 -0.00001 0.00000 1.96658 A16 1.87659 -0.00000 0.00001 -0.00004 -0.00003 1.87656 A17 1.90448 0.00000 0.00002 -0.00001 0.00001 1.90449 A18 1.91795 0.00000 0.00003 0.00000 0.00003 1.91798 A19 1.88389 0.00000 -0.00002 0.00004 0.00002 1.88391 A20 1.91416 -0.00000 -0.00006 0.00003 -0.00003 1.91413 A21 1.83085 -0.00000 -0.00001 -0.00006 -0.00007 1.83078 A22 1.95363 -0.00004 0.00010 -0.00027 -0.00018 1.95346 A23 1.95482 0.00004 -0.00012 0.00017 0.00005 1.95486 A24 1.93569 0.00002 0.00002 0.00007 0.00010 1.93579 A25 1.92482 -0.00002 -0.00002 0.00003 0.00000 1.92482 A26 1.86537 0.00000 0.00003 0.00007 0.00011 1.86547 A27 2.09747 -0.00003 0.00010 -0.00012 -0.00003 2.09744 A28 2.12830 0.00003 -0.00007 0.00017 0.00010 2.12841 A29 2.05633 0.00000 -0.00003 -0.00004 -0.00007 2.05626 A30 2.07416 0.00000 0.00007 -0.00004 0.00003 2.07419 A31 2.13511 -0.00000 -0.00002 0.00003 0.00001 2.13512 A32 2.07275 -0.00000 -0.00004 0.00001 -0.00004 2.07272 A33 2.06246 0.00000 -0.00002 0.00001 -0.00000 2.06245 A34 2.08785 -0.00000 0.00007 -0.00004 0.00003 2.08788 A35 2.13189 0.00000 -0.00005 0.00004 -0.00002 2.13187 A36 2.07298 0.00001 -0.00005 0.00014 0.00008 2.07307 A37 2.06496 -0.00001 0.00001 -0.00009 -0.00009 2.06487 A38 2.14415 -0.00000 0.00005 -0.00004 0.00000 2.14416 A39 2.07605 -0.00002 0.00011 -0.00026 -0.00015 2.07591 A40 2.04544 0.00000 -0.00000 -0.00005 -0.00005 2.04538 A41 2.08503 -0.00000 0.00005 -0.00010 -0.00005 2.08498 A42 2.15205 0.00000 -0.00006 0.00017 0.00011 2.15216 A43 2.23723 0.00007 0.00002 0.00009 0.00011 2.23734 A44 2.03579 -0.00003 -0.00002 -0.00002 -0.00004 2.03575 A45 2.01016 -0.00004 0.00000 -0.00007 -0.00006 2.01010 A46 1.96153 -0.00001 -0.00002 -0.00000 -0.00002 1.96150 A47 2.19332 0.00005 0.00001 0.00005 0.00006 2.19338 A48 2.12730 -0.00004 0.00001 -0.00005 -0.00003 2.12727 A49 1.95322 -0.00000 0.00002 0.00001 0.00002 1.95325 A50 2.09863 -0.00000 -0.00001 -0.00002 -0.00003 2.09860 A51 2.23131 0.00000 -0.00000 0.00001 0.00001 2.23132 A52 1.99565 -0.00000 -0.00001 -0.00003 -0.00004 1.99561 A53 2.10004 -0.00001 0.00001 -0.00001 0.00000 2.10005 A54 2.18746 0.00001 0.00000 0.00004 0.00004 2.18749 A55 2.12207 -0.00000 -0.00000 0.00001 0.00001 2.12207 A56 2.08345 -0.00000 0.00000 -0.00001 -0.00001 2.08343 A57 2.07767 0.00000 -0.00000 0.00001 0.00001 2.07768 A58 2.10650 -0.00000 0.00000 -0.00001 -0.00001 2.10649 A59 2.10810 -0.00000 0.00002 -0.00001 0.00001 2.10811 A60 2.06857 0.00000 -0.00002 0.00002 0.00000 2.06858 A61 2.09070 0.00000 -0.00002 0.00002 0.00001 2.09071 A62 2.09824 -0.00000 -0.00001 0.00001 -0.00000 2.09824 A63 2.09424 -0.00000 0.00002 -0.00003 -0.00001 2.09423 A64 2.09410 -0.00001 0.00002 -0.00003 -0.00001 2.09409 A65 2.09394 0.00001 -0.00001 0.00002 0.00001 2.09394 A66 2.09515 0.00000 -0.00001 0.00001 0.00000 2.09515 A67 2.09029 0.00000 -0.00002 0.00002 -0.00000 2.09028 A68 2.09354 -0.00000 0.00002 -0.00003 -0.00001 2.09354 A69 2.09936 0.00000 -0.00001 0.00001 0.00001 2.09936 A70 2.10710 -0.00000 0.00001 -0.00001 0.00000 2.10711 A71 2.08018 -0.00000 0.00001 -0.00000 0.00000 2.08018 A72 2.09590 0.00000 -0.00001 0.00001 -0.00000 2.09590 A73 3.14183 -0.00000 -0.00010 0.00007 -0.00002 3.14181 A74 3.14218 -0.00005 -0.00002 -0.00157 -0.00160 3.14058 D1 -0.00683 0.00001 0.00012 0.00003 0.00015 -0.00668 D2 3.08625 -0.00000 0.00011 0.00003 0.00014 3.08639 D3 0.00143 -0.00000 -0.00016 0.00008 -0.00009 0.00135 D4 3.13691 -0.00000 -0.00003 -0.00003 -0.00006 3.13685 D5 -2.91317 0.00002 0.00055 0.00047 0.00102 -2.91215 D6 -0.81271 0.00001 0.00062 0.00037 0.00100 -0.81172 D7 1.28203 0.00002 0.00065 0.00039 0.00104 1.28307 D8 0.00200 0.00001 0.00017 -0.00018 -0.00001 0.00198 D9 3.13635 -0.00000 0.00001 -0.00001 -0.00000 3.13635 D10 -0.00392 -0.00001 -0.00008 -0.00000 -0.00008 -0.00400 D11 3.13769 -0.00000 0.00001 0.00002 0.00002 3.13771 D12 -0.00313 0.00000 0.00012 -0.00026 -0.00014 -0.00327 D13 -3.12117 0.00000 0.00014 -0.00010 0.00004 -3.12113 D14 0.00069 -0.00001 -0.00018 0.00028 0.00009 0.00078 D15 -3.13379 0.00000 -0.00003 0.00011 0.00008 -3.13371 D16 0.00467 0.00000 -0.00003 0.00017 0.00014 0.00482 D17 -3.13693 0.00000 -0.00011 0.00015 0.00005 -3.13689 D18 3.12016 0.00000 -0.00005 -0.00000 -0.00005 3.12011 D19 -0.02145 -0.00000 -0.00012 -0.00002 -0.00014 -0.02159 D20 1.79014 -0.00001 -0.00008 -0.00023 -0.00031 1.78983 D21 -0.32584 -0.00000 -0.00013 -0.00020 -0.00033 -0.32617 D22 -2.40081 -0.00000 -0.00008 -0.00020 -0.00028 -2.40109 D23 -1.32273 -0.00000 -0.00006 -0.00004 -0.00010 -1.32283 D24 2.84448 0.00000 -0.00012 -0.00000 -0.00012 2.84436 D25 0.76951 0.00000 -0.00006 -0.00000 -0.00007 0.76944 D26 0.01057 -0.00001 -0.00005 -0.00013 -0.00018 0.01039 D27 -3.08461 -0.00000 -0.00004 -0.00014 -0.00017 -3.08478 D28 -0.00966 0.00000 -0.00008 0.00020 0.00011 -0.00955 D29 3.14047 0.00000 -0.00003 0.00012 0.00009 3.14056 D30 1.12964 -0.00002 0.00016 -0.00009 0.00006 1.12970 D31 -0.98268 0.00002 0.00004 0.00023 0.00027 -0.98242 D32 -3.04564 0.00001 -0.00001 0.00008 0.00007 -3.04556 D33 -3.06129 -0.00003 0.00020 -0.00015 0.00005 -3.06124 D34 1.10957 0.00001 0.00008 0.00017 0.00025 1.10983 D35 -0.95338 0.00001 0.00004 0.00002 0.00006 -0.95332 D36 -0.97445 -0.00003 0.00014 -0.00010 0.00004 -0.97441 D37 -3.08677 0.00002 0.00002 0.00023 0.00024 -3.08653 D38 1.13346 0.00001 -0.00003 0.00008 0.00005 1.13351 D39 -0.03834 0.00002 -0.00007 0.00041 0.00033 -0.03800 D40 -3.12888 0.00002 -0.00005 0.00019 0.00014 -3.12874 D41 1.99987 0.00000 -0.00001 0.00020 0.00019 2.00006 D42 -1.09067 0.00000 0.00001 -0.00002 -0.00001 -1.09068 D43 -2.18463 -0.00001 -0.00001 0.00032 0.00032 -2.18431 D44 1.00802 -0.00001 0.00002 0.00010 0.00012 1.00813 D45 0.12680 0.00002 0.00003 0.00004 0.00007 0.12687 D46 -3.01572 0.00001 0.00003 -0.00009 -0.00006 -3.01578 D47 -1.90518 0.00001 0.00013 -0.00000 0.00013 -1.90505 D48 1.23547 0.00000 0.00014 -0.00013 0.00000 1.23548 D49 2.27236 -0.00000 0.00010 -0.00015 -0.00005 2.27231 D50 -0.87017 -0.00001 0.00010 -0.00028 -0.00018 -0.87035 D51 -3.11175 -0.00000 -0.00005 -0.00012 -0.00017 -3.11192 D52 -0.02257 -0.00000 0.00003 -0.00006 -0.00002 -0.02260 D53 -0.01914 -0.00000 -0.00008 0.00010 0.00002 -0.01911 D54 3.07004 0.00000 0.00001 0.00016 0.00017 3.07021 D55 0.04887 -0.00000 0.00025 -0.00022 0.00004 0.04891 D56 -3.13247 0.00000 0.00013 0.00018 0.00031 -3.13216 D57 -3.04282 -0.00000 0.00027 -0.00043 -0.00016 -3.04298 D58 0.05902 0.00000 0.00015 -0.00003 0.00011 0.05914 D59 -3.14008 -0.00001 0.00010 -0.00033 -0.00022 -3.14030 D60 -0.04652 -0.00000 -0.00006 -0.00003 -0.00008 -0.04660 D61 0.05203 -0.00001 0.00002 -0.00039 -0.00037 0.05167 D62 -3.13759 -0.00000 -0.00014 -0.00009 -0.00023 -3.13782 D63 -3.11581 0.00001 -0.00005 0.00020 0.00016 -3.11565 D64 0.07444 0.00001 0.00000 0.00017 0.00017 0.07461 D65 0.07449 -0.00000 0.00012 -0.00010 0.00002 0.07451 D66 -3.01844 -0.00000 0.00017 -0.00014 0.00003 -3.01841 D67 -0.03486 0.00000 -0.00005 0.00016 0.00011 -0.03475 D68 3.05574 0.00000 -0.00010 0.00020 0.00009 3.05583 D69 3.06942 0.00000 -0.00021 0.00030 0.00009 3.06951 D70 -0.03157 -0.00000 -0.00008 -0.00010 -0.00018 -0.03176 D71 0.06490 0.00001 -0.00004 -0.00007 -0.00011 0.06479 D72 -3.12952 0.00000 -0.00005 -0.00007 -0.00012 -3.12964 D73 -3.07577 0.00001 -0.00005 0.00006 0.00001 -3.07576 D74 0.01299 0.00001 -0.00006 0.00006 0.00000 0.01300 D75 0.00428 0.00000 0.00018 -0.00017 0.00000 0.00429 D76 3.13685 0.00000 0.00013 -0.00010 0.00003 3.13688 D77 -3.13062 -0.00000 0.00003 -0.00006 -0.00002 -3.13064 D78 0.00195 -0.00000 -0.00002 0.00002 -0.00000 0.00195 D79 -3.08648 -0.00000 -0.00016 -0.00020 -0.00036 -3.08684 D80 0.05506 -0.00000 -0.00017 -0.00017 -0.00034 0.05471 D81 0.06464 -0.00000 -0.00011 -0.00028 -0.00039 0.06426 D82 -3.07701 -0.00000 -0.00011 -0.00025 -0.00037 -3.07737 D83 -3.13940 0.00000 -0.00000 0.00001 0.00001 -3.13940 D84 0.00685 -0.00000 -0.00002 -0.00001 -0.00003 0.00682 D85 0.00225 -0.00000 0.00000 -0.00001 -0.00001 0.00224 D86 -3.13468 -0.00000 -0.00001 -0.00004 -0.00005 -3.13473 D87 3.13957 -0.00000 0.00000 -0.00001 -0.00001 3.13956 D88 -0.00085 -0.00000 0.00001 -0.00001 -0.00000 -0.00085 D89 -0.00208 0.00000 -0.00001 0.00001 0.00000 -0.00208 D90 3.14068 0.00000 -0.00000 0.00001 0.00001 3.14070 D91 -0.00076 -0.00000 0.00000 -0.00001 -0.00001 -0.00077 D92 -3.14083 0.00000 -0.00000 0.00001 0.00000 -3.14083 D93 3.13627 0.00000 0.00001 0.00001 0.00002 3.13630 D94 -0.00380 0.00000 0.00001 0.00003 0.00004 -0.00376 D95 -0.00093 0.00000 -0.00000 0.00004 0.00004 -0.00089 D96 3.14112 0.00000 -0.00000 0.00006 0.00006 3.14118 D97 3.13915 0.00000 0.00000 0.00003 0.00003 3.13918 D98 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00194 D99 0.00109 -0.00000 0.00000 -0.00005 -0.00005 0.00105 D100 -3.14105 -0.00000 0.00001 -0.00002 -0.00001 -3.14106 D101 -3.14096 -0.00000 0.00000 -0.00006 -0.00006 -3.14102 D102 0.00008 -0.00000 0.00001 -0.00004 -0.00003 0.00005 D103 0.00043 0.00000 0.00000 0.00002 0.00002 0.00045 D104 3.14084 0.00000 -0.00000 0.00002 0.00001 3.14085 D105 -3.14061 -0.00000 -0.00000 -0.00001 -0.00001 -3.14062 D106 -0.00020 -0.00000 -0.00001 -0.00001 -0.00002 -0.00022 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.002355 0.000006 NO RMS Displacement 0.000487 0.000004 NO Predicted change in Energy=-1.426246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174324 5.333566 7.729118 2 9 0 -0.350255 7.450082 1.368984 3 9 0 2.905185 10.174430 4.808346 4 8 0 2.671176 5.922800 5.014200 5 1 0 1.722683 5.728191 4.970490 6 7 0 5.254909 6.049310 1.665490 7 7 0 4.961936 8.129590 2.527491 8 7 0 4.757319 7.179436 3.484341 9 7 0 1.854210 7.720257 8.754432 10 7 0 -0.052049 9.152691 15.999090 11 6 0 5.256300 7.399140 1.463051 12 6 0 4.933777 5.951580 2.946698 13 6 0 4.378569 7.546806 4.834661 14 6 0 2.860092 7.325671 5.114540 15 6 0 1.978550 8.111928 4.078545 16 6 0 1.170235 7.415719 3.169608 17 6 0 0.428970 8.137955 2.241656 18 6 0 0.421455 9.536334 2.221318 19 6 0 1.248366 10.221769 3.100225 20 6 0 2.012881 9.507163 3.985712 21 6 0 2.504417 7.840339 6.462248 22 6 0 2.170101 7.117605 7.592393 23 6 0 1.757069 5.492198 9.363616 24 6 0 1.629366 6.841772 9.744810 25 6 0 1.270848 7.316946 11.095058 26 6 0 1.093470 6.424863 12.166309 27 6 0 0.753506 6.892230 13.429210 28 6 0 0.585362 8.270934 13.641368 29 6 0 0.762369 9.172282 12.577078 30 6 0 1.101854 8.694720 11.319001 31 6 0 0.234155 8.757390 14.942496 32 1 0 5.486017 7.854932 0.509593 33 1 0 4.819048 5.042799 3.518282 34 1 0 1.138746 6.334215 3.133211 35 1 0 -0.269512 10.039505 1.545799 36 1 0 2.504716 8.917203 6.586981 37 1 0 1.616285 4.613674 9.977200 38 1 0 1.222919 5.357800 12.026901 39 1 0 0.619260 6.197349 14.250231 40 1 0 0.632979 10.236040 12.741477 41 1 0 1.238835 9.384492 10.495110 42 1 0 4.631067 8.595237 4.971575 43 1 0 4.943491 6.937056 5.543053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162712 0.000000 3 F 5.700792 5.463439 0.000000 4 O 2.822205 4.974860 4.263038 0.000000 5 H 2.823072 4.498092 4.603655 0.969238 0.000000 6 N 6.838850 5.785148 5.693449 4.231493 4.847965 7 N 6.530349 5.479347 3.689702 4.037478 4.714629 8 N 5.300682 5.534915 3.762098 2.876037 3.677467 9 N 2.617257 7.712165 4.764358 4.229376 4.278298 10 N 9.377361 14.731864 11.619895 11.769281 11.683616 11 C 7.282085 5.607575 4.941758 4.633907 5.251728 12 C 5.555904 5.714515 5.041169 3.065086 3.802205 13 C 4.258521 5.863620 3.012634 2.363222 3.221728 14 C 3.357794 4.934673 2.865522 1.419085 1.966314 15 C 4.591765 3.633605 2.375958 2.479408 2.557975 16 C 5.112014 2.356972 3.647739 2.807873 2.529056 17 C 6.404928 1.357172 4.106917 4.197785 3.863573 18 C 7.146444 2.382111 3.642635 5.091076 4.873714 19 C 6.795482 3.637998 2.380119 4.916179 4.890307 20 C 5.608749 4.082065 1.384983 3.786660 3.915946 21 C 2.828044 5.851734 2.888596 2.408653 2.701410 22 C 1.789276 6.722615 4.199458 2.885432 3.000838 23 C 1.694358 8.496368 6.632643 4.465247 4.399594 24 C 2.575787 8.628059 6.091223 4.930370 4.903356 25 C 4.009940 9.861146 7.096409 6.393856 6.343392 26 C 4.695513 10.941556 8.454655 7.341246 7.256795 27 C 6.077764 12.123471 9.472162 8.685025 8.593267 28 C 6.790260 12.335339 9.328835 9.181089 9.107314 29 C 6.342876 11.394090 8.120909 8.449841 8.405007 30 C 5.033369 10.132156 6.915936 7.063768 7.034863 31 C 8.217034 13.648839 10.575604 10.608724 10.527709 32 H 8.333435 5.913080 5.524495 5.652251 6.211708 33 H 4.980989 6.093946 5.626791 2.761435 3.488000 34 H 4.816231 2.564133 4.546827 2.460838 2.020852 35 H 8.145650 2.596707 4.554241 6.133898 5.855320 36 H 3.775723 6.126238 2.214619 3.386414 3.659838 37 H 2.425598 9.274367 7.700670 5.240036 5.130362 38 H 4.401897 10.974685 8.839541 7.182942 7.083776 39 H 6.759383 12.978283 10.497229 9.465200 9.356882 40 H 7.178701 11.749975 8.252351 9.081250 9.049663 41 H 4.993581 9.463262 5.978295 6.638923 6.642595 42 H 4.927284 6.253287 2.345030 3.314348 4.083950 43 H 3.875351 6.760902 3.895521 2.543976 3.487518 6 7 8 9 10 6 N 0.000000 7 N 2.270780 0.000000 8 N 2.198408 1.363900 0.000000 9 N 8.038029 6.971393 6.041058 0.000000 10 N 15.596374 14.410787 13.551484 7.626977 0.000000 11 C 1.364926 1.324099 2.093529 8.052426 15.574015 12 C 1.324450 2.218165 1.351972 6.807476 14.334243 13 C 3.613047 2.450101 1.449751 4.665520 12.118322 14 C 4.388643 3.428828 2.505674 3.796882 11.414553 15 C 4.561990 3.362540 2.990682 4.693910 12.136966 16 C 4.562237 3.911384 3.608609 5.634787 13.004102 17 C 5.289999 4.541977 4.604088 6.679972 13.803191 18 C 5.985863 4.763259 5.094105 6.930548 13.791243 19 C 5.959888 4.300679 4.660052 6.212460 13.008256 20 C 5.277398 3.566658 3.633404 5.094987 12.194705 21 C 5.812218 4.648160 3.792136 2.385643 9.960379 22 C 6.766496 5.871260 4.855266 1.346592 8.930402 23 C 8.473865 7.997476 6.812793 2.311880 7.791126 24 C 8.890892 8.053211 7.006538 1.342810 6.876302 25 C 10.314862 9.364173 8.372419 2.445711 5.400884 26 C 11.301584 10.525110 9.453557 3.727959 4.841846 27 C 12.623718 11.751146 10.724432 4.873472 3.516089 28 C 13.044613 11.945403 11.034573 5.078914 2.596660 29 C 12.206499 10.941562 10.129607 4.232389 3.517645 30 C 10.836804 9.618225 8.777266 2.844755 4.841949 31 C 14.450624 13.299564 12.419270 6.480151 1.163859 32 H 2.156335 2.102857 3.136307 9.010301 16.500875 33 H 2.153108 3.245052 2.137798 6.586069 14.013900 34 H 4.379289 4.266973 3.732527 5.833620 13.224698 35 H 6.815805 5.655045 6.099751 7.864699 14.482105 36 H 6.325302 4.810169 4.209564 2.560016 9.756039 37 H 9.186139 8.891188 7.655485 3.347033 7.723288 38 H 11.139747 10.578368 9.422615 4.085191 5.639595 39 H 13.412190 12.649705 11.575509 5.835080 3.499029 40 H 12.710957 11.291702 10.585253 4.870021 3.500708 41 H 10.257411 8.883649 8.148183 2.485624 5.658084 42 H 4.219137 2.509950 2.057255 4.773524 11.993683 43 H 3.990058 3.242853 2.081274 4.524381 11.798016 11 12 13 14 15 11 C 0.000000 12 C 2.097774 0.000000 13 C 3.487115 2.533261 0.000000 14 C 4.368132 3.299672 1.559809 0.000000 15 C 4.253530 3.831651 2.578985 1.571179 0.000000 16 C 4.428153 4.044458 3.617042 2.578078 1.401516 17 C 4.945219 5.056738 4.761561 3.850146 2.403338 18 C 5.340252 5.808415 5.142619 4.382318 2.811186 19 C 5.168279 5.642725 4.467870 3.878467 2.437561 20 C 4.618155 4.717347 3.187506 2.598255 1.398741 21 C 5.723591 4.672077 2.499529 1.485835 2.456082 22 C 6.868240 5.529919 3.559020 2.580530 3.656843 23 C 8.848727 7.174911 5.621842 4.757408 5.902882 24 C 9.058302 7.610907 5.671397 4.815418 5.817370 25 C 10.424305 9.037535 6.993091 6.188083 7.096780 26 C 11.525541 9.998659 8.111947 7.325289 8.309121 27 C 12.795353 11.324423 9.350712 8.588325 9.509119 28 C 13.072455 11.775572 9.616177 8.875512 9.665084 29 C 12.118624 10.978060 8.698511 7.968682 8.650348 30 C 10.773935 9.607492 7.355353 6.592498 7.316587 31 C 14.448605 13.185529 10.991360 10.272978 11.022022 32 H 1.081480 3.141210 4.475221 5.327395 5.010568 33 H 3.157135 1.079701 2.863028 3.405444 4.219227 34 H 4.569218 3.818830 3.855096 2.805652 2.181557 35 H 6.124783 6.763716 6.215691 5.467652 3.896682 36 H 6.010856 5.286485 2.908597 2.197123 2.686554 37 H 9.669501 7.888201 6.532930 5.705037 6.867544 38 H 11.490437 9.827163 8.153415 7.371132 8.445861 39 H 13.654977 12.101460 10.227726 9.473927 10.439180 40 H 12.515031 11.523505 9.153096 8.461705 9.020467 41 H 10.082645 9.078327 6.728722 5.984794 6.583230 42 H 3.759162 3.343753 1.087064 2.183710 2.840235 43 H 4.117983 2.777106 1.092132 2.162220 3.509414 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440683 1.398546 0.000000 19 C 2.807995 2.398089 1.387833 0.000000 20 C 2.397961 2.724928 2.376252 1.370851 0.000000 21 C 3.577964 4.712691 5.020021 4.307211 3.025416 22 C 4.544187 5.718657 6.144628 5.537598 4.329301 23 C 6.512299 7.712729 8.315727 7.864965 6.716192 24 C 6.616154 7.708331 8.082242 7.464586 6.357562 25 C 7.926704 8.931155 9.186425 8.506224 7.475992 26 C 9.051426 10.093314 10.442016 9.830278 8.790225 27 C 10.281398 11.261373 11.520347 10.863638 9.879451 28 C 10.522891 11.401560 11.491111 10.740625 9.838585 29 C 9.578746 10.392398 10.367764 9.547165 8.688354 30 C 8.249432 9.119262 9.161828 8.360718 7.434188 31 C 11.886009 12.717428 12.746379 11.975491 11.125517 32 H 5.088670 5.352930 5.604186 5.501907 5.184202 33 H 4.366481 5.521100 6.419719 6.304464 5.293733 34 H 1.082574 2.133572 3.405821 3.889239 3.399775 35 H 3.404978 2.141958 1.089469 2.180232 3.383176 36 H 3.964055 4.878298 4.876711 3.929093 2.712297 37 H 7.375210 8.583060 9.263579 8.881378 7.746060 38 H 9.093373 10.203462 10.688870 10.165843 9.083059 39 H 11.161013 12.165855 12.485299 11.870735 10.874621 40 H 9.993175 10.709334 10.545524 9.660882 8.893751 41 H 7.585760 8.386253 8.315456 7.442140 6.556406 42 H 4.076237 5.031817 5.115702 4.194070 2.942522 43 H 4.483282 5.720339 6.183767 5.514590 4.197528 21 22 23 24 25 21 C 0.000000 22 C 1.382512 0.000000 23 C 3.806604 2.439216 0.000000 24 C 3.540913 2.236376 1.408179 0.000000 25 C 4.822712 3.621747 2.562032 1.475634 0.000000 26 C 6.044059 4.749709 3.027427 2.514887 1.405295 27 C 7.245906 6.010488 4.415460 3.787411 2.428229 28 C 7.443651 6.358590 5.233874 4.279674 2.804225 29 C 6.496149 5.572297 4.985858 3.768912 2.428416 30 C 5.126908 4.185217 3.809066 2.487923 1.406047 31 C 8.826645 7.775653 6.641133 5.712455 4.237026 32 H 6.657647 7.855253 9.893497 10.059298 11.406539 33 H 4.674472 5.283950 6.614046 7.223574 8.670006 34 H 3.900764 4.643458 6.317378 6.649178 8.023354 35 H 6.058257 7.144964 9.268403 9.003056 10.048550 36 H 1.084063 2.088390 4.472062 3.878857 4.940243 37 H 4.853353 3.501955 1.080791 2.240223 2.945609 38 H 6.226604 4.864044 2.719644 2.752328 2.169997 39 H 8.179603 6.897738 5.066641 4.662018 3.410745 40 H 6.976416 6.212926 5.931068 4.636147 3.411551 41 H 4.500009 3.798921 4.086416 2.679718 2.153069 42 H 2.704555 3.886957 6.097437 5.904966 7.100855 43 H 2.758610 3.453127 5.180502 5.352314 6.667637 26 27 28 29 30 26 C 0.000000 27 C 1.388858 0.000000 28 C 2.417013 1.405029 0.000000 29 C 2.797618 2.434100 1.405870 0.000000 30 C 2.422860 2.797016 2.416557 1.387831 0.000000 31 C 3.726435 2.457352 1.432801 2.458931 3.726465 32 H 12.538684 13.792750 14.022589 13.025838 11.694846 33 H 9.517269 10.870857 11.437737 10.750398 9.381112 34 H 9.033666 10.318304 10.699462 9.868278 8.519419 35 H 11.301265 12.335614 12.254038 11.113324 9.960149 36 H 6.271545 7.347336 7.339343 6.243565 4.940600 37 H 2.888934 4.225231 5.278682 5.316902 4.326662 38 H 1.083889 2.131032 3.391067 3.881375 3.413329 39 H 2.149271 1.083954 2.161392 3.416159 3.880962 40 H 3.881745 3.415929 2.161877 1.084136 2.149175 41 H 3.401976 3.880187 3.400879 2.146309 1.083210 42 H 8.305981 9.458716 9.572785 8.552396 7.263267 43 H 7.678055 8.930256 9.292752 8.482661 7.156056 31 32 33 34 35 31 C 0.000000 32 H 15.385225 0.000000 33 H 12.858153 4.171948 0.000000 34 H 12.089221 5.300445 3.919267 0.000000 35 H 13.467330 6.242771 7.399405 4.269922 0.000000 36 H 8.660000 6.852096 5.457477 4.523961 5.862543 37 H 6.613231 10.729220 7.222151 7.073082 10.202176 38 H 4.586455 12.532280 9.242725 8.947524 11.575802 39 H 2.679803 14.670993 11.582139 11.129992 13.302431 40 H 2.681408 13.373132 11.382454 10.382621 11.233714 41 H 4.602377 10.958497 8.963501 7.969427 9.099139 42 H 10.898550 4.603072 3.842813 4.548418 6.151221 43 H 10.669629 5.145148 2.775498 4.543880 7.264890 36 37 38 39 40 36 H 0.000000 37 H 5.550068 0.000000 38 H 6.626091 2.215791 0.000000 39 H 8.347332 4.664856 2.452029 0.000000 40 H 6.566624 6.341855 4.965469 4.311328 0.000000 41 H 4.134524 4.813668 4.308235 4.964139 2.477571 42 H 2.689715 7.070929 8.477859 10.389317 8.890913 43 H 3.310347 6.010829 7.640484 9.749928 9.015605 41 42 43 41 H 0.000000 42 H 6.529901 0.000000 43 H 6.651113 1.781505 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099486 0.0578064 0.0546177 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6489360657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000695 -0.000396 0.000232 Rot= 1.000000 0.000007 0.000001 -0.000024 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3213. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1934 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2927 230. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116946 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002873 0.000002284 -0.000000530 2 9 0.000000118 0.000005186 -0.000002721 3 9 -0.000003448 -0.000012069 -0.000005412 4 8 0.000022295 0.000007383 -0.000003123 5 1 -0.000020375 -0.000002660 -0.000004824 6 7 0.000012640 -0.000000287 -0.000003006 7 7 0.000016330 0.000011078 0.000008424 8 7 -0.000005398 0.000000978 -0.000015916 9 7 -0.000006331 0.000006540 0.000009185 10 7 0.000033604 -0.000002122 -0.000004562 11 6 -0.000028496 -0.000009624 0.000007495 12 6 -0.000001350 0.000002182 0.000009253 13 6 -0.000010400 0.000007667 -0.000000718 14 6 -0.000005691 -0.000020301 0.000002337 15 6 0.000002849 0.000014350 0.000010096 16 6 -0.000002334 -0.000010253 -0.000000413 17 6 -0.000001681 0.000020521 0.000010434 18 6 -0.000001680 -0.000024581 -0.000003788 19 6 -0.000008605 0.000015874 -0.000015646 20 6 0.000019513 -0.000007097 0.000026364 21 6 0.000007736 0.000009313 -0.000012622 22 6 0.000000488 -0.000015827 0.000008377 23 6 0.000007455 -0.000006922 -0.000004274 24 6 -0.000004546 0.000013088 0.000001859 25 6 0.000005033 0.000001991 -0.000007127 26 6 -0.000005255 0.000006583 0.000000344 27 6 0.000005747 0.000007277 -0.000010114 28 6 0.000026748 -0.000000285 -0.000001757 29 6 0.000005189 -0.000009498 0.000004352 30 6 -0.000000091 -0.000002948 -0.000001365 31 6 -0.000059782 0.000002000 0.000008148 32 1 0.000000768 -0.000000286 -0.000001757 33 1 -0.000002203 -0.000007476 -0.000002529 34 1 -0.000002967 -0.000001133 -0.000012151 35 1 -0.000001153 0.000006813 -0.000001009 36 1 0.000002346 0.000005382 0.000004221 37 1 -0.000000793 -0.000004367 0.000001874 38 1 -0.000001014 -0.000007957 -0.000002918 39 1 0.000000627 -0.000003359 0.000004065 40 1 0.000001934 0.000003595 0.000002798 41 1 0.000001133 0.000000985 -0.000001460 42 1 0.000000146 0.000007148 0.000000844 43 1 0.000003766 -0.000009166 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059782 RMS 0.000010729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052151 RMS 0.000006820 Search for a local minimum. Step number 11 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 DE= -9.87D-08 DEPred=-1.43D-07 R= 6.92D-01 Trust test= 6.92D-01 RLast= 2.88D-03 DXMaxT set to 1.29D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00578 0.00862 0.01075 0.01089 Eigenvalues --- 0.01163 0.01457 0.01496 0.01591 0.01673 Eigenvalues --- 0.01733 0.01759 0.01923 0.01970 0.01979 Eigenvalues --- 0.02019 0.02021 0.02081 0.02085 0.02093 Eigenvalues --- 0.02128 0.02129 0.02143 0.02162 0.02166 Eigenvalues --- 0.02188 0.02239 0.02260 0.02287 0.02364 Eigenvalues --- 0.02398 0.02445 0.02451 0.03311 0.03581 Eigenvalues --- 0.04415 0.05479 0.05747 0.06956 0.07518 Eigenvalues --- 0.07829 0.08243 0.09405 0.12057 0.12978 Eigenvalues --- 0.15691 0.15844 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16067 0.16122 Eigenvalues --- 0.16234 0.17718 0.20137 0.21871 0.22029 Eigenvalues --- 0.22485 0.22899 0.23039 0.23564 0.23702 Eigenvalues --- 0.23864 0.24039 0.24447 0.24780 0.24970 Eigenvalues --- 0.25006 0.25021 0.25122 0.25770 0.25805 Eigenvalues --- 0.26147 0.27088 0.29768 0.32433 0.33176 Eigenvalues --- 0.34348 0.34525 0.34996 0.35055 0.35248 Eigenvalues --- 0.35366 0.35391 0.35416 0.35540 0.35624 Eigenvalues --- 0.35863 0.35892 0.36027 0.36810 0.37525 Eigenvalues --- 0.38699 0.39971 0.40607 0.41153 0.41892 Eigenvalues --- 0.42405 0.43242 0.43772 0.44702 0.44846 Eigenvalues --- 0.45421 0.45870 0.46085 0.46152 0.47490 Eigenvalues --- 0.48193 0.49201 0.50435 0.50594 0.51789 Eigenvalues --- 0.52385 0.53114 0.53386 0.54564 0.55023 Eigenvalues --- 0.58587 0.63650 1.25657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.13559293D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84131 0.43108 -0.11164 -0.12371 -0.03053 RFO-DIIS coefs: -0.00106 -0.00116 -0.00429 Iteration 1 RMS(Cart)= 0.00035819 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38124 -0.00000 0.00005 -0.00007 -0.00002 3.38122 R2 3.20187 -0.00000 0.00002 -0.00007 -0.00005 3.20182 R3 2.56468 -0.00000 -0.00004 0.00005 0.00001 2.56470 R4 2.61724 -0.00001 -0.00004 0.00005 0.00001 2.61725 R5 1.83159 0.00002 -0.00005 0.00006 0.00001 1.83161 R6 2.68168 -0.00000 0.00015 -0.00014 0.00001 2.68169 R7 2.57934 -0.00000 0.00003 -0.00002 0.00001 2.57934 R8 2.50285 -0.00000 -0.00005 0.00008 0.00002 2.50287 R9 2.57740 -0.00000 -0.00002 0.00003 0.00001 2.57741 R10 2.50218 -0.00000 -0.00002 0.00001 -0.00000 2.50218 R11 2.55486 0.00000 0.00003 -0.00005 -0.00002 2.55484 R12 2.73963 -0.00001 -0.00002 0.00003 0.00001 2.73964 R13 2.54469 0.00000 -0.00002 0.00004 0.00002 2.54471 R14 2.53754 -0.00001 0.00004 -0.00007 -0.00003 2.53752 R15 2.19937 -0.00001 0.00001 -0.00001 -0.00000 2.19937 R16 2.04370 0.00000 -0.00002 0.00003 0.00001 2.04371 R17 2.04034 0.00000 -0.00002 0.00003 0.00001 2.04035 R18 2.94761 -0.00001 -0.00000 -0.00000 -0.00000 2.94761 R19 2.05425 0.00001 -0.00000 0.00001 0.00001 2.05427 R20 2.06383 0.00001 -0.00003 0.00004 0.00001 2.06384 R21 2.96910 -0.00000 -0.00006 -0.00005 -0.00011 2.96899 R22 2.80782 -0.00000 -0.00001 0.00003 0.00002 2.80784 R23 2.64848 0.00002 -0.00003 0.00004 0.00001 2.64849 R24 2.64324 -0.00001 0.00004 -0.00002 0.00002 2.64326 R25 2.62678 0.00000 0.00001 0.00000 0.00001 2.62679 R26 2.04577 0.00000 -0.00001 0.00002 0.00001 2.04578 R27 2.64287 -0.00002 0.00006 -0.00011 -0.00004 2.64283 R28 2.62262 0.00000 -0.00004 0.00008 0.00004 2.62266 R29 2.05880 0.00000 -0.00001 0.00003 0.00001 2.05881 R30 2.59053 0.00002 -0.00008 0.00011 0.00003 2.59056 R31 2.61257 0.00001 -0.00002 0.00002 -0.00001 2.61256 R32 2.04858 0.00001 -0.00000 0.00001 0.00001 2.04859 R33 2.66107 0.00001 -0.00004 0.00008 0.00004 2.66111 R34 2.04240 0.00000 -0.00001 0.00002 0.00001 2.04241 R35 2.78854 -0.00001 0.00004 -0.00007 -0.00003 2.78851 R36 2.65562 -0.00000 0.00001 -0.00003 -0.00001 2.65561 R37 2.65704 -0.00000 0.00002 -0.00003 -0.00001 2.65703 R38 2.62456 -0.00000 -0.00000 0.00001 0.00001 2.62457 R39 2.04825 0.00001 -0.00002 0.00004 0.00001 2.04827 R40 2.65512 -0.00000 0.00001 -0.00002 -0.00001 2.65511 R41 2.04838 0.00000 -0.00001 0.00002 0.00001 2.04838 R42 2.65671 -0.00000 0.00001 -0.00002 -0.00001 2.65670 R43 2.70760 0.00001 -0.00003 0.00005 0.00002 2.70762 R44 2.62262 0.00000 -0.00002 0.00003 0.00001 2.62263 R45 2.04872 0.00000 -0.00001 0.00001 0.00000 2.04872 R46 2.04697 0.00000 -0.00001 0.00002 0.00001 2.04698 A1 1.55058 -0.00000 -0.00001 0.00001 -0.00000 1.55058 A2 1.90917 -0.00000 0.00001 -0.00005 -0.00003 1.90914 A3 1.78922 -0.00000 -0.00008 0.00010 0.00003 1.78925 A4 1.78546 -0.00001 -0.00008 0.00011 0.00003 1.78549 A5 1.91147 0.00001 0.00003 -0.00003 -0.00000 1.91147 A6 2.11309 -0.00000 -0.00004 0.00007 0.00003 2.11312 A7 2.25833 -0.00001 0.00001 -0.00005 -0.00003 2.25830 A8 1.96379 -0.00000 0.00002 -0.00002 -0.00001 1.96378 A9 2.01097 0.00001 0.00010 -0.00013 -0.00004 2.01094 A10 2.15049 -0.00001 -0.00005 0.00005 0.00000 2.15049 A11 2.12170 -0.00000 -0.00005 0.00008 0.00003 2.12173 A12 1.92764 -0.00000 0.00003 -0.00005 -0.00002 1.92763 A13 2.21427 -0.00000 0.00001 -0.00000 0.00001 2.21429 A14 2.14127 0.00001 -0.00004 0.00005 0.00000 2.14127 A15 1.96658 -0.00001 0.00002 -0.00005 -0.00003 1.96655 A16 1.87656 0.00000 0.00001 -0.00000 0.00000 1.87657 A17 1.90449 -0.00000 0.00003 -0.00005 -0.00002 1.90446 A18 1.91798 -0.00000 0.00003 -0.00001 0.00002 1.91800 A19 1.88391 0.00000 -0.00002 0.00005 0.00002 1.88393 A20 1.91413 0.00000 -0.00006 0.00006 0.00001 1.91414 A21 1.83078 -0.00000 -0.00000 -0.00001 -0.00002 1.83076 A22 1.95346 0.00000 0.00015 -0.00018 -0.00003 1.95343 A23 1.95486 0.00001 -0.00019 0.00025 0.00005 1.95492 A24 1.93579 -0.00000 0.00003 -0.00001 0.00001 1.93581 A25 1.92482 -0.00001 -0.00002 -0.00003 -0.00004 1.92478 A26 1.86547 -0.00001 0.00004 -0.00002 0.00002 1.86549 A27 2.09744 0.00002 0.00012 -0.00008 0.00003 2.09747 A28 2.12841 -0.00002 -0.00009 0.00009 0.00000 2.12841 A29 2.05626 0.00000 -0.00003 -0.00001 -0.00004 2.05623 A30 2.07419 -0.00001 0.00007 -0.00007 -0.00000 2.07419 A31 2.13512 0.00001 -0.00002 0.00007 0.00005 2.13517 A32 2.07272 -0.00001 -0.00004 -0.00001 -0.00005 2.07267 A33 2.06245 -0.00000 -0.00002 0.00001 -0.00000 2.06245 A34 2.08788 -0.00001 0.00006 -0.00007 -0.00000 2.08788 A35 2.13187 0.00001 -0.00005 0.00007 0.00001 2.13188 A36 2.07307 0.00000 -0.00006 0.00010 0.00004 2.07311 A37 2.06487 0.00000 0.00001 -0.00004 -0.00003 2.06484 A38 2.14416 -0.00000 0.00005 -0.00006 -0.00001 2.14414 A39 2.07591 -0.00000 0.00011 -0.00020 -0.00009 2.07582 A40 2.04538 -0.00001 -0.00001 -0.00003 -0.00005 2.04534 A41 2.08498 0.00001 0.00006 -0.00008 -0.00002 2.08496 A42 2.15216 0.00000 -0.00005 0.00012 0.00007 2.15222 A43 2.23734 0.00002 -0.00005 0.00011 0.00006 2.23740 A44 2.03575 -0.00001 0.00001 -0.00002 -0.00002 2.03573 A45 2.01010 -0.00001 0.00004 -0.00009 -0.00004 2.01005 A46 1.96150 0.00001 -0.00001 0.00002 0.00001 1.96151 A47 2.19338 0.00001 -0.00002 0.00006 0.00003 2.19341 A48 2.12727 -0.00002 0.00004 -0.00008 -0.00004 2.12722 A49 1.95325 -0.00000 0.00002 -0.00001 0.00001 1.95326 A50 2.09860 0.00000 -0.00001 -0.00000 -0.00002 2.09858 A51 2.23132 0.00000 -0.00001 0.00001 0.00000 2.23132 A52 1.99561 0.00000 -0.00001 -0.00000 -0.00001 1.99560 A53 2.10005 -0.00001 0.00001 -0.00002 -0.00001 2.10004 A54 2.18749 0.00000 -0.00000 0.00002 0.00002 2.18752 A55 2.12207 -0.00000 0.00000 -0.00001 -0.00001 2.12207 A56 2.08343 0.00000 -0.00000 0.00000 0.00000 2.08344 A57 2.07768 0.00000 -0.00000 0.00001 0.00001 2.07768 A58 2.10649 -0.00000 0.00000 -0.00001 -0.00001 2.10649 A59 2.10811 -0.00000 0.00001 -0.00001 0.00000 2.10811 A60 2.06858 0.00000 -0.00002 0.00002 0.00000 2.06858 A61 2.09071 0.00000 -0.00002 0.00002 0.00001 2.09072 A62 2.09824 -0.00000 -0.00000 0.00000 -0.00000 2.09824 A63 2.09423 -0.00000 0.00002 -0.00002 -0.00001 2.09423 A64 2.09409 -0.00000 0.00002 -0.00003 -0.00001 2.09409 A65 2.09394 0.00000 -0.00001 0.00002 0.00001 2.09395 A66 2.09515 0.00000 -0.00001 0.00001 -0.00000 2.09515 A67 2.09028 0.00000 -0.00001 0.00002 0.00000 2.09029 A68 2.09354 -0.00000 0.00002 -0.00003 -0.00001 2.09353 A69 2.09936 0.00000 -0.00001 0.00001 0.00001 2.09937 A70 2.10711 -0.00000 0.00001 -0.00001 -0.00000 2.10710 A71 2.08018 0.00000 0.00000 -0.00000 0.00000 2.08018 A72 2.09590 0.00000 -0.00001 0.00001 -0.00000 2.09590 A73 3.14181 0.00000 -0.00007 0.00007 -0.00000 3.14180 A74 3.14058 0.00005 0.00051 0.00091 0.00142 3.14200 D1 -0.00668 -0.00000 -0.00007 0.00009 0.00002 -0.00666 D2 3.08639 -0.00000 0.00003 0.00002 0.00005 3.08644 D3 0.00135 0.00000 0.00003 -0.00001 0.00002 0.00136 D4 3.13685 0.00000 0.00003 -0.00004 -0.00001 3.13684 D5 -2.91215 0.00000 0.00036 0.00020 0.00056 -2.91160 D6 -0.81172 0.00000 0.00047 0.00008 0.00055 -0.81117 D7 1.28307 0.00000 0.00048 0.00011 0.00059 1.28366 D8 0.00198 0.00001 -0.00003 0.00028 0.00025 0.00223 D9 3.13635 -0.00000 0.00002 -0.00007 -0.00005 3.13630 D10 -0.00400 -0.00000 0.00004 -0.00016 -0.00012 -0.00412 D11 3.13771 -0.00000 0.00006 -0.00017 -0.00010 3.13761 D12 -0.00327 0.00001 0.00001 0.00016 0.00017 -0.00309 D13 -3.12113 0.00001 0.00005 0.00017 0.00022 -3.12091 D14 0.00078 -0.00001 0.00001 -0.00028 -0.00026 0.00052 D15 -3.13371 0.00000 -0.00004 0.00007 0.00003 -3.13368 D16 0.00482 -0.00000 -0.00003 0.00000 -0.00003 0.00479 D17 -3.13689 -0.00000 -0.00006 0.00001 -0.00005 -3.13694 D18 3.12011 -0.00000 -0.00007 -0.00001 -0.00008 3.12003 D19 -0.02159 -0.00000 -0.00010 -0.00001 -0.00010 -0.02169 D20 1.78983 -0.00000 -0.00009 -0.00009 -0.00018 1.78964 D21 -0.32617 0.00000 -0.00014 -0.00005 -0.00019 -0.32636 D22 -2.40109 -0.00000 -0.00009 -0.00010 -0.00019 -2.40128 D23 -1.32283 -0.00000 -0.00005 -0.00008 -0.00012 -1.32295 D24 2.84436 0.00000 -0.00010 -0.00003 -0.00013 2.84423 D25 0.76944 -0.00000 -0.00005 -0.00008 -0.00013 0.76931 D26 0.01039 0.00000 0.00010 -0.00015 -0.00005 0.01034 D27 -3.08478 -0.00000 0.00001 -0.00009 -0.00008 -3.08487 D28 -0.00955 0.00000 -0.00008 0.00015 0.00006 -0.00948 D29 3.14056 0.00000 -0.00008 0.00013 0.00005 3.14061 D30 1.12970 -0.00000 0.00014 -0.00003 0.00011 1.12981 D31 -0.98242 -0.00001 -0.00005 0.00020 0.00015 -0.98227 D32 -3.04556 0.00001 -0.00010 0.00024 0.00014 -3.04542 D33 -3.06124 -0.00000 0.00018 -0.00007 0.00011 -3.06114 D34 1.10983 -0.00001 -0.00001 0.00016 0.00015 1.10997 D35 -0.95332 0.00001 -0.00006 0.00020 0.00014 -0.95318 D36 -0.97441 -0.00000 0.00011 0.00003 0.00014 -0.97428 D37 -3.08653 -0.00000 -0.00008 0.00026 0.00018 -3.08635 D38 1.13351 0.00001 -0.00013 0.00030 0.00017 1.13368 D39 -0.03800 0.00000 -0.00008 0.00010 0.00002 -0.03798 D40 -3.12874 0.00000 -0.00004 0.00008 0.00004 -3.12871 D41 2.00006 0.00000 0.00003 -0.00004 -0.00001 2.00005 D42 -1.09068 0.00000 0.00007 -0.00006 0.00001 -1.09067 D43 -2.18431 -0.00001 0.00004 -0.00009 -0.00004 -2.18435 D44 1.00813 -0.00001 0.00008 -0.00011 -0.00002 1.00811 D45 0.12687 -0.00000 -0.00018 0.00017 -0.00002 0.12685 D46 -3.01578 -0.00000 -0.00011 0.00005 -0.00006 -3.01584 D47 -1.90505 -0.00000 -0.00005 0.00005 -0.00000 -1.90506 D48 1.23548 -0.00000 0.00002 -0.00007 -0.00005 1.23543 D49 2.27231 0.00001 -0.00010 0.00009 -0.00001 2.27230 D50 -0.87035 0.00001 -0.00003 -0.00003 -0.00005 -0.87040 D51 -3.11192 0.00000 -0.00005 -0.00001 -0.00005 -3.11197 D52 -0.02260 -0.00000 0.00003 -0.00007 -0.00004 -0.02264 D53 -0.01911 -0.00000 -0.00009 0.00002 -0.00007 -0.01918 D54 3.07021 -0.00000 -0.00001 -0.00005 -0.00006 3.07015 D55 0.04891 0.00000 0.00022 -0.00015 0.00008 0.04899 D56 -3.13216 -0.00000 0.00013 -0.00007 0.00006 -3.13210 D57 -3.04298 0.00000 0.00026 -0.00016 0.00009 -3.04289 D58 0.05914 -0.00000 0.00016 -0.00009 0.00008 0.05921 D59 -3.14030 -0.00000 0.00012 -0.00024 -0.00012 -3.14042 D60 -0.04660 0.00000 -0.00005 0.00009 0.00003 -0.04657 D61 0.05167 0.00000 0.00005 -0.00018 -0.00013 0.05154 D62 -3.13782 0.00000 -0.00013 0.00015 0.00002 -3.13780 D63 -3.11565 0.00000 -0.00006 0.00022 0.00016 -3.11550 D64 0.07461 0.00000 -0.00002 0.00013 0.00011 0.07472 D65 0.07451 -0.00000 0.00012 -0.00012 0.00001 0.07452 D66 -3.01841 -0.00000 0.00017 -0.00021 -0.00004 -3.01845 D67 -0.03475 -0.00000 -0.00005 0.00005 -0.00000 -0.03475 D68 3.05583 0.00000 -0.00010 0.00014 0.00005 3.05588 D69 3.06951 -0.00000 -0.00019 0.00013 -0.00006 3.06945 D70 -0.03176 0.00000 -0.00009 0.00005 -0.00004 -0.03180 D71 0.06479 0.00000 -0.00017 0.00016 -0.00002 0.06477 D72 -3.12964 0.00000 -0.00007 0.00008 0.00002 -3.12963 D73 -3.07576 0.00000 -0.00024 0.00027 0.00003 -3.07573 D74 0.01300 0.00000 -0.00014 0.00020 0.00006 0.01306 D75 0.00429 -0.00000 0.00002 -0.00007 -0.00005 0.00424 D76 3.13688 -0.00000 0.00002 -0.00005 -0.00003 3.13685 D77 -3.13064 -0.00000 0.00002 -0.00004 -0.00003 -3.13066 D78 0.00195 -0.00000 0.00002 -0.00002 -0.00001 0.00194 D79 -3.08684 -0.00000 -0.00011 -0.00024 -0.00035 -3.08719 D80 0.05471 -0.00000 -0.00013 -0.00019 -0.00032 0.05440 D81 0.06426 -0.00000 -0.00011 -0.00026 -0.00037 0.06389 D82 -3.07737 -0.00000 -0.00013 -0.00021 -0.00034 -3.07771 D83 -3.13940 0.00000 -0.00001 0.00002 0.00001 -3.13939 D84 0.00682 -0.00000 -0.00002 -0.00001 -0.00002 0.00680 D85 0.00224 -0.00000 0.00001 -0.00003 -0.00002 0.00221 D86 -3.13473 -0.00000 -0.00000 -0.00005 -0.00005 -3.13478 D87 3.13956 -0.00000 0.00001 -0.00002 -0.00001 3.13955 D88 -0.00085 -0.00000 0.00001 -0.00002 -0.00001 -0.00086 D89 -0.00208 0.00000 -0.00001 0.00003 0.00002 -0.00205 D90 3.14070 0.00000 -0.00000 0.00002 0.00002 3.14072 D91 -0.00077 0.00000 0.00000 0.00002 0.00003 -0.00074 D92 -3.14083 -0.00000 -0.00001 -0.00000 -0.00001 -3.14084 D93 3.13630 0.00000 0.00001 0.00005 0.00006 3.13635 D94 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00374 D95 -0.00089 -0.00000 -0.00002 -0.00002 -0.00003 -0.00092 D96 3.14118 -0.00000 -0.00002 -0.00005 -0.00007 3.14111 D97 3.13918 -0.00000 -0.00001 0.00001 0.00000 3.13918 D98 -0.00194 -0.00000 -0.00001 -0.00003 -0.00004 -0.00198 D99 0.00105 0.00000 0.00002 0.00002 0.00003 0.00108 D100 -3.14106 0.00000 0.00001 -0.00001 0.00000 -3.14106 D101 -3.14102 0.00000 0.00002 0.00005 0.00007 -3.14095 D102 0.00005 0.00000 0.00002 0.00003 0.00004 0.00010 D103 0.00045 -0.00000 -0.00000 -0.00002 -0.00003 0.00042 D104 3.14085 -0.00000 -0.00001 -0.00002 -0.00002 3.14083 D105 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D106 -0.00022 0.00000 -0.00000 0.00001 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001797 0.000006 NO RMS Displacement 0.000358 0.000004 NO Predicted change in Energy=-5.650267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174411 5.333377 7.729286 2 9 0 -0.350071 7.449956 1.368922 3 9 0 2.905211 10.174201 4.808466 4 8 0 2.671322 5.922624 5.014107 5 1 0 1.722845 5.728025 4.969860 6 7 0 5.254885 6.049777 1.665293 7 7 0 4.961731 8.129896 2.527558 8 7 0 4.757347 7.179605 3.484332 9 7 0 1.854306 7.720126 8.754482 10 7 0 -0.051224 9.153080 15.999195 11 6 0 5.255883 7.399624 1.462940 12 6 0 4.933930 5.951842 2.946543 13 6 0 4.378620 7.546729 4.834729 14 6 0 2.860151 7.325504 5.114564 15 6 0 1.978606 8.111720 4.078629 16 6 0 1.170334 7.415537 3.169625 17 6 0 0.429004 8.137814 2.241750 18 6 0 0.421399 9.536170 2.221518 19 6 0 1.248285 10.221654 3.100442 20 6 0 2.012857 9.506970 3.985844 21 6 0 2.504480 7.840113 6.462308 22 6 0 2.170198 7.117399 7.592472 23 6 0 1.757128 5.492091 9.363739 24 6 0 1.629396 6.841701 9.744879 25 6 0 1.270814 7.316952 11.095064 26 6 0 1.092961 6.424895 12.166249 27 6 0 0.752932 6.892343 13.429110 28 6 0 0.585172 8.271084 13.641279 29 6 0 0.762662 9.172403 12.577048 30 6 0 1.102209 8.694765 11.319008 31 6 0 0.233812 8.757615 14.942348 32 1 0 5.485404 7.855548 0.509492 33 1 0 4.819435 5.042978 3.518053 34 1 0 1.138886 6.334029 3.133081 35 1 0 -0.269605 10.039323 1.546011 36 1 0 2.504794 8.916978 6.587076 37 1 0 1.616325 4.613584 9.977354 38 1 0 1.222056 5.357785 12.026822 39 1 0 0.618309 6.197479 14.250087 40 1 0 0.633570 10.236198 12.741458 41 1 0 1.239540 9.384518 10.495156 42 1 0 4.631109 8.595144 4.971830 43 1 0 4.943581 6.936845 5.542985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162901 0.000000 3 F 5.700775 5.463408 0.000000 4 O 2.822469 4.974830 4.262968 0.000000 5 H 2.823844 4.497642 4.603533 0.969245 0.000000 6 N 6.839193 5.784797 5.693099 4.231492 4.847576 7 N 6.530517 5.479051 3.689309 4.037444 4.714256 8 N 5.300920 5.534778 3.761828 2.876059 3.677239 9 N 2.617262 7.712247 4.764234 4.229530 4.278914 10 N 9.377365 14.732101 11.619621 11.769463 11.684372 11 C 7.282303 5.606968 4.941303 4.633818 5.251199 12 C 5.556265 5.714359 5.040910 3.065138 3.801970 13 C 4.258629 5.863591 3.012513 2.363209 3.221659 14 C 3.357913 4.934658 2.865450 1.419090 1.966302 15 C 4.591821 3.633618 2.375939 2.479337 2.557676 16 C 5.112149 2.356979 3.647715 2.807822 2.528598 17 C 6.405027 1.357179 4.106885 4.197739 3.863119 18 C 7.146470 2.382094 3.642624 5.091014 4.873306 19 C 6.795525 3.638023 2.380126 4.916177 4.890054 20 C 5.608774 4.082036 1.384991 3.786613 3.915715 21 C 2.828057 5.851774 2.888554 2.408710 2.701716 22 C 1.789265 6.722717 4.199401 2.885581 3.001430 23 C 1.694329 8.496507 6.632553 4.465468 4.400343 24 C 2.575790 8.628147 6.091095 4.930569 4.904061 25 C 4.009927 9.861176 7.096227 6.394029 6.344063 26 C 4.695485 10.941452 8.454497 7.341433 7.257437 27 C 6.077743 12.123353 9.471979 8.685208 8.593909 28 C 6.790248 12.335302 9.328613 9.181251 9.107961 29 C 6.342866 11.394169 8.120652 8.449978 8.405653 30 C 5.033353 10.132269 6.915685 7.063898 7.035511 31 C 8.217031 13.648765 10.575379 10.608892 10.528350 32 H 8.333633 5.912351 5.524013 5.652151 6.211126 33 H 4.981462 6.093940 5.626621 2.761584 3.487965 34 H 4.816505 2.564087 4.546838 2.460868 2.020397 35 H 8.145676 2.596662 4.554258 6.133836 5.854903 36 H 3.775710 6.126299 2.214587 3.386461 3.660089 37 H 2.425567 9.274526 7.700591 5.240270 5.131113 38 H 4.401862 10.974497 8.839431 7.183146 7.084390 39 H 6.759361 12.978092 10.497068 9.465396 9.357510 40 H 7.178698 11.750117 8.252064 9.081371 9.050297 41 H 4.993572 9.463484 5.978001 6.639022 6.643224 42 H 4.927276 6.253364 2.344959 3.314350 4.083917 43 H 3.875477 6.760831 3.895503 2.543918 3.487529 6 7 8 9 10 6 N 0.000000 7 N 2.270757 0.000000 8 N 2.198399 1.363907 0.000000 9 N 8.038072 6.971268 6.041051 0.000000 10 N 15.596347 14.410469 13.551338 7.626944 0.000000 11 C 1.364930 1.324097 2.093554 8.052330 15.573782 12 C 1.324464 2.218162 1.351962 6.807574 14.334274 13 C 3.613036 2.450131 1.449754 4.665478 12.118135 14 C 4.388588 3.428744 2.505654 3.796900 11.414523 15 C 4.561777 3.362319 2.990558 4.693867 12.136908 16 C 4.562003 3.911170 3.608513 5.634821 13.004196 17 C 5.289738 4.541736 4.603991 6.679942 13.803212 18 C 5.985559 4.762970 5.093972 6.930429 13.791102 19 C 5.959618 4.300387 4.659930 6.212332 13.008013 20 C 5.277110 3.566341 3.633231 5.094886 12.194518 21 C 5.812176 4.648044 3.792101 2.385620 9.960307 22 C 6.766577 5.871215 4.855309 1.346601 8.930381 23 C 8.474160 7.997554 6.812962 2.311878 7.791165 24 C 8.891065 8.053175 7.006620 1.342797 6.876294 25 C 10.314995 9.364075 8.372456 2.445677 5.400894 26 C 11.301876 10.525150 9.453730 3.727925 4.841862 27 C 12.623981 11.751143 10.724574 4.873438 3.516097 28 C 13.044718 11.945250 11.034580 5.078882 2.596668 29 C 12.206444 10.941264 10.129475 4.232353 3.517651 30 C 10.836738 9.617930 8.777124 2.844709 4.841963 31 C 14.450736 13.299409 12.419285 6.480130 1.163857 32 H 2.156345 2.102876 3.136341 9.010164 16.500567 33 H 2.153133 3.245057 2.137795 6.586295 14.014105 34 H 4.379115 4.266842 3.732511 5.833801 13.224987 35 H 6.815475 5.654752 6.099617 7.864586 14.481976 36 H 6.325171 4.809961 4.209452 2.559929 9.755867 37 H 9.186519 8.891325 7.655706 3.347037 7.723362 38 H 11.140191 10.578553 9.422922 4.085169 5.639615 39 H 13.412557 12.649792 11.575738 5.835051 3.499033 40 H 12.710787 11.291291 10.585022 4.869989 3.500705 41 H 10.257192 8.883209 8.147900 2.485576 5.658098 42 H 4.219145 2.510027 2.057265 4.773337 11.993261 43 H 3.990024 3.242915 2.081266 4.524474 11.797971 11 12 13 14 15 11 C 0.000000 12 C 2.097809 0.000000 13 C 3.487146 2.533235 0.000000 14 C 4.367995 3.299670 1.559807 0.000000 15 C 4.253170 3.831532 2.578947 1.571120 0.000000 16 C 4.427723 4.044357 3.617026 2.578056 1.401521 17 C 4.944717 5.056636 4.761553 3.850115 2.403346 18 C 5.339710 5.808271 5.142601 4.382268 2.811194 19 C 5.167795 5.642602 4.467882 3.878464 2.437630 20 C 4.617701 4.717176 3.187473 2.598214 1.398752 21 C 5.723454 4.672087 2.499498 1.485846 2.456061 22 C 6.868206 5.530045 3.559017 2.580575 3.656839 23 C 8.848875 7.175225 5.621894 4.757473 5.902872 24 C 9.058322 7.611122 5.671409 4.815458 5.817326 25 C 10.424270 9.037717 6.993071 6.188088 7.096688 26 C 11.525660 9.998990 8.112044 7.325320 8.308992 27 C 12.795433 11.324730 9.350787 8.588345 9.508977 28 C 13.072372 11.775736 9.616146 8.875501 9.664953 29 C 12.118382 10.978075 8.698361 7.968636 8.650242 30 C 10.773693 9.607491 7.355184 6.592447 7.316495 31 C 14.448522 13.185706 10.991345 10.272971 11.021882 32 H 1.081485 3.141247 4.475266 5.327250 5.010189 33 H 3.157175 1.079707 2.862991 3.405519 4.219210 34 H 4.568865 3.818799 3.855142 2.805717 2.181599 35 H 6.124209 6.763562 6.215680 5.467610 3.896699 36 H 6.010626 5.286418 2.908527 2.197126 2.686563 37 H 9.669729 7.888584 6.533010 5.705115 6.867544 38 H 11.490712 9.827634 8.153624 7.371199 8.445726 39 H 13.655159 12.101861 10.227873 9.473968 10.439027 40 H 12.514667 11.523418 9.152869 8.461638 9.020373 41 H 10.082249 9.078180 6.728427 5.984705 6.583164 42 H 3.759245 3.343731 1.087071 2.183725 2.840296 43 H 4.118065 2.777019 1.092139 2.162240 3.509380 16 17 18 19 20 16 C 0.000000 17 C 1.390038 0.000000 18 C 2.440675 1.398524 0.000000 19 C 2.808051 2.398116 1.387853 0.000000 20 C 2.397947 2.724893 2.376223 1.370868 0.000000 21 C 3.577984 4.712678 5.019974 4.307192 3.025389 22 C 4.544248 5.718673 6.144583 5.537567 4.329269 23 C 6.512374 7.712749 8.315652 7.864895 6.716131 24 C 6.616191 7.708294 8.082103 7.464440 6.357452 25 C 7.926688 8.931048 9.186199 8.505985 7.475816 26 C 9.051331 10.093097 10.441681 9.829973 8.790019 27 C 10.281293 11.261134 11.519976 10.863290 9.879219 28 C 10.522828 11.401377 11.490788 10.740283 9.838350 29 C 9.578746 10.392309 10.367536 9.546875 8.688137 30 C 8.249455 9.119211 9.161648 8.360476 7.433994 31 C 11.885927 12.717211 12.746013 11.975112 11.125265 32 H 5.088197 5.352343 5.603541 5.501332 5.183705 33 H 4.366506 5.521127 6.419696 6.304458 5.293669 34 H 1.082582 2.133551 3.405795 3.889300 3.399792 35 H 3.404967 2.141925 1.089476 2.180250 3.383167 36 H 3.964099 4.878305 4.876682 3.929072 2.712288 37 H 7.375298 8.583094 9.263515 8.881319 7.746010 38 H 9.093237 10.203192 10.688496 10.165538 9.082865 39 H 11.160870 12.165562 12.484875 11.870360 10.874382 40 H 9.993209 10.709292 10.545340 9.660604 8.893536 41 H 7.585847 8.386295 8.315374 7.441953 6.556231 42 H 4.076319 5.031916 5.115800 4.194177 2.942590 43 H 4.483233 5.720305 6.183750 5.514635 4.197544 21 22 23 24 25 21 C 0.000000 22 C 1.382509 0.000000 23 C 3.806579 2.439189 0.000000 24 C 3.540886 2.236366 1.408201 0.000000 25 C 4.822661 3.621721 2.562051 1.475616 0.000000 26 C 6.044020 4.749678 3.027425 2.514860 1.405289 27 C 7.245862 6.010461 4.415468 3.787388 2.428223 28 C 7.443595 6.358566 5.233893 4.279658 2.804227 29 C 6.496074 5.572270 4.985882 3.768897 2.428414 30 C 5.126825 4.185183 3.809083 2.487902 1.406040 31 C 8.826598 7.775640 6.641161 5.712449 4.237037 32 H 6.657489 7.855193 9.893617 10.059277 11.406453 33 H 4.674571 5.284181 6.614489 7.223926 8.670337 34 H 3.900883 4.643645 6.317609 6.649376 8.023510 35 H 6.058221 7.144926 9.268324 9.002912 10.048313 36 H 1.084069 2.088362 4.471992 3.878765 4.940115 37 H 4.853335 3.501933 1.080798 2.240250 2.945650 38 H 6.226587 4.864019 2.719623 2.752307 2.169997 39 H 8.179572 6.897713 5.066643 4.661997 3.410741 40 H 6.976335 6.212905 5.931097 4.636137 3.411552 41 H 4.499903 3.798885 4.086440 2.679706 2.153067 42 H 2.704468 3.886846 6.097341 5.904815 7.100658 43 H 2.758671 3.453209 5.180633 5.352457 6.667779 26 27 28 29 30 26 C 0.000000 27 C 1.388864 0.000000 28 C 2.417019 1.405023 0.000000 29 C 2.797616 2.434087 1.405868 0.000000 30 C 2.422852 2.797007 2.416562 1.387838 0.000000 31 C 3.726453 2.457360 1.432811 2.458938 3.726480 32 H 12.538752 13.792772 14.022438 13.025525 11.694542 33 H 9.517751 10.871322 11.438066 10.750579 9.381269 34 H 9.033742 10.318376 10.699579 9.868456 8.519614 35 H 11.300891 12.335198 12.253685 11.113096 9.959979 36 H 6.271437 7.347217 7.339203 6.243399 4.940425 37 H 2.888948 4.225258 5.278725 5.316952 4.326707 38 H 1.083895 2.131046 3.391078 3.881379 3.413327 39 H 2.149277 1.083957 2.161385 3.416148 3.880956 40 H 3.881744 3.415915 2.161872 1.084138 2.149186 41 H 3.401971 3.880182 3.400885 2.146318 1.083214 42 H 8.305910 9.458613 9.572563 8.552044 7.262901 43 H 7.678346 8.930537 9.292917 8.482680 7.156037 31 32 33 34 35 31 C 0.000000 32 H 15.385067 0.000000 33 H 12.858498 4.171991 0.000000 34 H 12.089323 5.300043 3.919369 0.000000 35 H 13.466924 6.242065 7.399374 4.269876 0.000000 36 H 8.659869 6.851839 5.457503 4.524092 5.862532 37 H 6.613283 10.729423 7.222663 7.073327 10.202104 38 H 4.586477 12.532511 9.243342 8.947547 11.575372 39 H 2.679807 14.671119 11.582697 11.130025 13.301943 40 H 2.681404 13.372687 11.382539 10.382830 11.233544 41 H 4.602392 10.958038 8.963514 7.969678 9.099092 42 H 10.898342 4.603182 3.842762 4.548545 6.151332 43 H 10.669825 5.145253 2.775336 4.543867 7.264880 36 37 38 39 40 36 H 0.000000 37 H 5.550006 0.000000 38 H 6.626017 2.215762 0.000000 39 H 8.347229 4.664869 2.452041 0.000000 40 H 6.566448 6.341913 4.965474 4.311316 0.000000 41 H 4.134314 4.813721 4.308235 4.964137 2.477585 42 H 2.689575 7.070857 8.477915 10.389293 8.890472 43 H 3.310399 6.010974 7.640898 9.750296 9.015539 41 42 43 41 H 0.000000 42 H 6.529394 0.000000 43 H 6.650942 1.781520 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099604 0.0578063 0.0546186 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6592743918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000268 -0.000201 0.000177 Rot= 1.000000 0.000004 -0.000002 -0.000010 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3221 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2849 1269. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116948 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002310 0.000004778 -0.000018717 2 9 -0.000002785 0.000005586 0.000003718 3 9 -0.000006462 -0.000009541 -0.000004879 4 8 0.000011475 0.000006734 0.000009275 5 1 -0.000011363 -0.000004177 0.000006223 6 7 -0.000013551 -0.000010195 -0.000006950 7 7 -0.000017804 0.000020980 0.000008160 8 7 0.000006604 0.000007760 -0.000017095 9 7 -0.000007594 0.000002938 0.000002020 10 7 -0.000017708 -0.000004795 -0.000012822 11 6 0.000010552 -0.000022525 0.000032592 12 6 0.000006960 0.000001932 -0.000008141 13 6 0.000002806 0.000013481 -0.000004296 14 6 0.000005147 -0.000030304 0.000003450 15 6 -0.000010236 0.000031391 -0.000004899 16 6 -0.000008454 -0.000012856 -0.000000299 17 6 0.000009270 0.000005703 0.000004634 18 6 -0.000002487 -0.000001697 -0.000004443 19 6 -0.000008075 -0.000002480 -0.000011624 20 6 0.000017517 -0.000002354 0.000023662 21 6 0.000007264 0.000006605 -0.000009993 22 6 0.000002130 -0.000009807 0.000002012 23 6 0.000001083 -0.000004541 0.000011065 24 6 -0.000000602 0.000002374 -0.000005692 25 6 0.000002451 -0.000001922 -0.000003532 26 6 -0.000002140 0.000003839 0.000010669 27 6 0.000000714 -0.000003058 -0.000011793 28 6 -0.000016589 0.000000620 -0.000007494 29 6 0.000000357 -0.000008206 -0.000002825 30 6 0.000002809 0.000007968 0.000005636 31 6 0.000040669 0.000005943 0.000021852 32 1 -0.000001965 -0.000000856 0.000001997 33 1 -0.000000262 -0.000004458 -0.000006190 34 1 -0.000000740 0.000003408 -0.000011098 35 1 0.000001741 0.000006266 0.000002084 36 1 0.000001521 0.000002357 0.000001151 37 1 0.000000718 -0.000000390 0.000000517 38 1 -0.000000843 -0.000002951 -0.000000867 39 1 -0.000000651 -0.000002749 0.000002111 40 1 0.000000879 0.000002591 0.000001149 41 1 0.000001494 -0.000000634 0.000001188 42 1 -0.000000593 0.000002734 0.000000273 43 1 -0.000000943 -0.000005492 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040669 RMS 0.000009855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039556 RMS 0.000006487 Search for a local minimum. Step number 12 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 DE= -1.59D-08 DEPred=-5.65D-08 R= 2.82D-01 Trust test= 2.82D-01 RLast= 2.07D-03 DXMaxT set to 1.29D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00483 0.00854 0.01073 0.01090 Eigenvalues --- 0.01258 0.01452 0.01508 0.01590 0.01672 Eigenvalues --- 0.01733 0.01759 0.01924 0.01967 0.02016 Eigenvalues --- 0.02019 0.02030 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02138 0.02149 0.02164 0.02166 Eigenvalues --- 0.02191 0.02241 0.02250 0.02293 0.02364 Eigenvalues --- 0.02410 0.02445 0.02455 0.03305 0.04399 Eigenvalues --- 0.05471 0.05739 0.06226 0.07032 0.07501 Eigenvalues --- 0.07801 0.08242 0.09412 0.11977 0.12985 Eigenvalues --- 0.15605 0.15843 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16069 0.16092 Eigenvalues --- 0.16325 0.17763 0.19958 0.21868 0.22035 Eigenvalues --- 0.22525 0.22984 0.23170 0.23564 0.23687 Eigenvalues --- 0.23872 0.24041 0.24400 0.24750 0.24973 Eigenvalues --- 0.25005 0.25018 0.25088 0.25686 0.25772 Eigenvalues --- 0.26243 0.27121 0.31089 0.32696 0.34142 Eigenvalues --- 0.34364 0.34557 0.34979 0.35040 0.35207 Eigenvalues --- 0.35362 0.35391 0.35433 0.35540 0.35610 Eigenvalues --- 0.35866 0.35931 0.36163 0.36614 0.38445 Eigenvalues --- 0.38748 0.40047 0.40554 0.41189 0.41894 Eigenvalues --- 0.42340 0.43370 0.43988 0.44752 0.44843 Eigenvalues --- 0.45383 0.45872 0.46108 0.46157 0.47704 Eigenvalues --- 0.48224 0.49611 0.50478 0.50722 0.51738 Eigenvalues --- 0.52411 0.53154 0.53225 0.54530 0.55023 Eigenvalues --- 0.58945 0.64714 1.25681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.39871999D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69967 0.36259 -0.05333 -0.03099 0.02371 RFO-DIIS coefs: 0.00278 -0.00162 -0.00243 -0.00038 Iteration 1 RMS(Cart)= 0.00013175 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38122 -0.00001 0.00001 -0.00002 -0.00001 3.38121 R2 3.20182 0.00001 0.00001 0.00001 0.00003 3.20184 R3 2.56470 -0.00000 -0.00001 0.00000 -0.00000 2.56469 R4 2.61725 -0.00001 0.00001 -0.00002 -0.00002 2.61724 R5 1.83161 0.00001 0.00000 0.00002 0.00002 1.83163 R6 2.68169 -0.00000 -0.00001 -0.00001 -0.00002 2.68168 R7 2.57934 -0.00000 -0.00000 -0.00000 -0.00001 2.57934 R8 2.50287 -0.00002 -0.00000 -0.00001 -0.00001 2.50286 R9 2.57741 -0.00002 0.00001 -0.00002 -0.00002 2.57739 R10 2.50218 0.00000 0.00000 0.00000 0.00000 2.50218 R11 2.55484 0.00001 0.00000 0.00001 0.00001 2.55485 R12 2.73964 -0.00001 -0.00000 -0.00001 -0.00001 2.73963 R13 2.54471 0.00000 -0.00000 -0.00000 -0.00000 2.54470 R14 2.53752 -0.00000 -0.00000 -0.00000 -0.00001 2.53751 R15 2.19937 -0.00001 -0.00000 -0.00000 -0.00001 2.19937 R16 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94761 -0.00000 0.00000 -0.00001 -0.00001 2.94760 R19 2.05427 0.00000 -0.00000 0.00001 0.00001 2.05427 R20 2.06384 0.00000 0.00000 0.00000 0.00001 2.06385 R21 2.96899 0.00002 0.00000 0.00005 0.00006 2.96904 R22 2.80784 -0.00001 0.00000 -0.00002 -0.00002 2.80782 R23 2.64849 0.00001 -0.00000 0.00002 0.00002 2.64851 R24 2.64326 -0.00001 -0.00001 -0.00001 -0.00002 2.64324 R25 2.62679 0.00000 -0.00000 0.00000 -0.00000 2.62679 R26 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 -0.00000 0.00000 -0.00001 -0.00001 2.64282 R28 2.62266 -0.00001 -0.00001 -0.00000 -0.00001 2.62265 R29 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R30 2.59056 0.00001 -0.00001 0.00002 0.00001 2.59058 R31 2.61256 -0.00000 -0.00000 0.00000 0.00000 2.61256 R32 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R33 2.66111 0.00000 -0.00001 0.00001 0.00000 2.66112 R34 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04241 R35 2.78851 0.00000 0.00000 -0.00001 -0.00000 2.78851 R36 2.65561 0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65703 0.00001 0.00000 0.00001 0.00001 2.65704 R38 2.62457 -0.00001 -0.00000 -0.00001 -0.00001 2.62456 R39 2.04827 0.00000 0.00000 0.00001 0.00001 2.04827 R40 2.65511 0.00000 0.00000 0.00000 0.00000 2.65511 R41 2.04838 0.00000 0.00000 0.00001 0.00001 2.04839 R42 2.65670 -0.00000 -0.00000 -0.00000 -0.00000 2.65670 R43 2.70762 0.00000 -0.00000 0.00001 0.00001 2.70763 R44 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R45 2.04872 0.00000 0.00000 0.00001 0.00001 2.04873 R46 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 A1 1.55058 -0.00000 -0.00000 -0.00001 -0.00001 1.55057 A2 1.90914 0.00000 -0.00001 0.00002 0.00001 1.90915 A3 1.78925 -0.00001 0.00002 -0.00005 -0.00003 1.78922 A4 1.78549 -0.00002 0.00002 -0.00007 -0.00005 1.78544 A5 1.91147 0.00001 -0.00002 0.00004 0.00003 1.91149 A6 2.11312 -0.00001 0.00000 -0.00002 -0.00002 2.11310 A7 2.25830 -0.00000 0.00001 -0.00002 -0.00000 2.25830 A8 1.96378 -0.00000 -0.00000 -0.00001 -0.00001 1.96377 A9 2.01094 0.00002 -0.00002 0.00007 0.00005 2.01099 A10 2.15049 -0.00001 0.00001 -0.00004 -0.00002 2.15047 A11 2.12173 -0.00001 0.00001 -0.00004 -0.00003 2.12170 A12 1.92763 0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21429 -0.00001 -0.00000 -0.00003 -0.00003 2.21426 A14 2.14127 0.00001 0.00000 0.00003 0.00003 2.14130 A15 1.96655 -0.00000 0.00001 -0.00002 -0.00001 1.96654 A16 1.87657 0.00000 -0.00000 0.00002 0.00002 1.87658 A17 1.90446 -0.00000 0.00001 -0.00003 -0.00002 1.90444 A18 1.91800 -0.00000 -0.00001 0.00000 -0.00001 1.91799 A19 1.88393 0.00000 -0.00001 0.00001 -0.00000 1.88393 A20 1.91414 0.00000 0.00001 0.00002 0.00002 1.91416 A21 1.83076 0.00000 -0.00000 0.00003 0.00003 1.83079 A22 1.95343 0.00001 -0.00001 0.00007 0.00006 1.95349 A23 1.95492 -0.00001 -0.00002 0.00002 0.00000 1.95492 A24 1.93581 -0.00001 0.00001 -0.00004 -0.00004 1.93577 A25 1.92478 0.00000 0.00002 -0.00004 -0.00002 1.92476 A26 1.86549 -0.00001 -0.00000 -0.00004 -0.00004 1.86545 A27 2.09747 0.00002 -0.00001 0.00003 0.00002 2.09749 A28 2.12841 -0.00002 0.00000 -0.00004 -0.00004 2.12837 A29 2.05623 0.00000 0.00001 0.00001 0.00002 2.05624 A30 2.07419 -0.00001 -0.00000 -0.00002 -0.00002 2.07417 A31 2.13517 0.00001 -0.00001 0.00004 0.00003 2.13520 A32 2.07267 -0.00000 0.00001 -0.00003 -0.00001 2.07266 A33 2.06245 -0.00000 0.00000 -0.00000 0.00000 2.06245 A34 2.08788 -0.00001 -0.00001 -0.00002 -0.00002 2.08785 A35 2.13188 0.00001 0.00000 0.00002 0.00002 2.13190 A36 2.07311 -0.00000 -0.00001 -0.00000 -0.00001 2.07310 A37 2.06484 0.00001 0.00001 0.00002 0.00003 2.06487 A38 2.14414 -0.00000 0.00000 -0.00002 -0.00001 2.14413 A39 2.07582 0.00000 0.00002 0.00000 0.00002 2.07584 A40 2.04534 -0.00000 0.00001 -0.00000 0.00001 2.04534 A41 2.08496 0.00001 0.00001 0.00000 0.00001 2.08497 A42 2.15222 -0.00000 -0.00001 -0.00000 -0.00002 2.15221 A43 2.23740 -0.00002 -0.00003 -0.00000 -0.00003 2.23737 A44 2.03573 0.00001 0.00001 0.00001 0.00002 2.03575 A45 2.01005 0.00001 0.00002 -0.00001 0.00001 2.01006 A46 1.96151 0.00001 0.00000 0.00002 0.00002 1.96153 A47 2.19341 -0.00001 -0.00001 -0.00000 -0.00002 2.19340 A48 2.12722 0.00000 0.00001 -0.00002 -0.00000 2.12722 A49 1.95326 -0.00000 -0.00000 -0.00000 -0.00001 1.95325 A50 2.09858 0.00000 0.00001 -0.00000 0.00001 2.09859 A51 2.23132 0.00000 -0.00001 0.00001 0.00000 2.23132 A52 1.99560 0.00000 0.00001 0.00001 0.00001 1.99561 A53 2.10004 -0.00000 -0.00000 -0.00001 -0.00001 2.10003 A54 2.18752 0.00000 -0.00001 0.00000 -0.00000 2.18751 A55 2.12207 -0.00000 0.00001 -0.00001 -0.00001 2.12206 A56 2.08344 0.00000 -0.00000 0.00001 0.00001 2.08344 A57 2.07768 -0.00000 -0.00000 0.00000 -0.00000 2.07768 A58 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A59 2.10811 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A60 2.06858 -0.00000 0.00000 0.00000 0.00000 2.06858 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.09824 -0.00000 0.00000 -0.00000 -0.00000 2.09824 A63 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09422 A64 2.09409 -0.00000 -0.00000 0.00000 -0.00000 2.09408 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09515 -0.00000 0.00000 -0.00000 0.00000 2.09515 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09353 -0.00000 -0.00000 -0.00000 -0.00000 2.09353 A69 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A70 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A71 2.08018 0.00000 -0.00000 0.00001 0.00000 2.08018 A72 2.09590 0.00000 0.00000 -0.00000 0.00000 2.09590 A73 3.14180 0.00000 0.00001 0.00001 0.00002 3.14182 A74 3.14200 -0.00004 -0.00048 -0.00015 -0.00063 3.14137 D1 -0.00666 -0.00000 -0.00004 -0.00006 -0.00009 -0.00676 D2 3.08644 -0.00000 -0.00003 -0.00002 -0.00005 3.08639 D3 0.00136 0.00000 0.00004 0.00005 0.00009 0.00145 D4 3.13684 0.00000 0.00001 0.00004 0.00005 3.13689 D5 -2.91160 -0.00000 -0.00011 -0.00012 -0.00023 -2.91183 D6 -0.81117 -0.00000 -0.00011 -0.00011 -0.00022 -0.81139 D7 1.28366 -0.00001 -0.00013 -0.00010 -0.00023 1.28343 D8 0.00223 -0.00001 -0.00013 0.00003 -0.00009 0.00214 D9 3.13630 0.00000 0.00001 -0.00001 -0.00000 3.13630 D10 -0.00412 0.00001 0.00006 0.00001 0.00007 -0.00405 D11 3.13761 0.00000 0.00004 -0.00003 0.00001 3.13762 D12 -0.00309 -0.00000 -0.00010 0.00007 -0.00003 -0.00312 D13 -3.12091 -0.00000 -0.00009 0.00006 -0.00003 -3.12094 D14 0.00052 0.00001 0.00014 -0.00006 0.00008 0.00059 D15 -3.13368 -0.00000 0.00000 -0.00001 -0.00001 -3.13370 D16 0.00479 -0.00000 0.00002 -0.00005 -0.00003 0.00476 D17 -3.13694 0.00000 0.00004 -0.00001 0.00003 -3.13691 D18 3.12003 -0.00000 0.00002 -0.00005 -0.00003 3.12000 D19 -0.02169 0.00000 0.00003 -0.00001 0.00003 -0.02167 D20 1.78964 -0.00000 0.00003 -0.00003 -0.00000 1.78964 D21 -0.32636 -0.00000 0.00003 -0.00003 0.00000 -0.32636 D22 -2.40128 -0.00000 0.00002 -0.00005 -0.00003 -2.40130 D23 -1.32295 0.00000 0.00004 -0.00003 0.00000 -1.32295 D24 2.84423 0.00000 0.00004 -0.00004 0.00001 2.84423 D25 0.76931 -0.00000 0.00003 -0.00006 -0.00002 0.76929 D26 0.01034 0.00000 0.00003 0.00004 0.00007 0.01041 D27 -3.08487 0.00000 0.00002 0.00001 0.00004 -3.08483 D28 -0.00948 -0.00000 -0.00000 -0.00000 -0.00001 -0.00949 D29 3.14061 -0.00000 -0.00001 -0.00001 -0.00002 3.14058 D30 1.12981 0.00000 -0.00004 0.00001 -0.00003 1.12978 D31 -0.98227 -0.00001 -0.00003 -0.00006 -0.00010 -0.98237 D32 -3.04542 0.00000 -0.00005 0.00004 -0.00001 -3.04543 D33 -3.06114 0.00001 -0.00005 0.00003 -0.00002 -3.06116 D34 1.10997 -0.00001 -0.00004 -0.00005 -0.00009 1.10988 D35 -0.95318 0.00000 -0.00006 0.00005 -0.00000 -0.95319 D36 -0.97428 0.00001 -0.00005 0.00006 0.00001 -0.97427 D37 -3.08635 -0.00001 -0.00004 -0.00002 -0.00007 -3.08642 D38 1.13368 0.00000 -0.00006 0.00008 0.00002 1.13370 D39 -0.03798 -0.00001 -0.00002 -0.00011 -0.00013 -0.03811 D40 -3.12871 -0.00001 -0.00004 -0.00001 -0.00005 -3.12876 D41 2.00005 0.00000 -0.00002 -0.00005 -0.00008 1.99998 D42 -1.09067 0.00000 -0.00004 0.00004 0.00000 -1.09067 D43 -2.18435 -0.00000 0.00001 -0.00015 -0.00014 -2.18450 D44 1.00811 -0.00000 -0.00001 -0.00006 -0.00007 1.00804 D45 0.12685 -0.00001 -0.00002 -0.00008 -0.00011 0.12674 D46 -3.01584 -0.00000 -0.00001 -0.00004 -0.00005 -3.01590 D47 -1.90506 -0.00001 -0.00003 -0.00012 -0.00014 -1.90520 D48 1.23543 -0.00000 -0.00001 -0.00007 -0.00009 1.23534 D49 2.27230 0.00000 -0.00005 -0.00001 -0.00006 2.27224 D50 -0.87040 0.00000 -0.00004 0.00003 -0.00001 -0.87040 D51 -3.11197 0.00000 0.00001 0.00003 0.00004 -3.11193 D52 -0.02264 -0.00000 -0.00001 -0.00002 -0.00004 -0.02268 D53 -0.01918 -0.00000 0.00003 -0.00006 -0.00003 -0.01921 D54 3.07015 -0.00000 0.00000 -0.00012 -0.00011 3.07004 D55 0.04899 -0.00000 -0.00006 0.00006 -0.00000 0.04898 D56 -3.13210 -0.00000 -0.00001 -0.00008 -0.00009 -3.13219 D57 -3.04289 -0.00000 -0.00008 0.00015 0.00007 -3.04281 D58 0.05921 -0.00000 -0.00003 0.00002 -0.00001 0.05920 D59 -3.14042 0.00000 0.00001 0.00003 0.00004 -3.14038 D60 -0.04657 0.00000 -0.00001 0.00005 0.00004 -0.04653 D61 0.05154 0.00000 0.00003 0.00008 0.00011 0.05165 D62 -3.13780 0.00000 0.00002 0.00010 0.00012 -3.13768 D63 -3.11550 -0.00000 -0.00003 0.00003 -0.00000 -3.11550 D64 0.07472 -0.00000 -0.00002 -0.00000 -0.00002 0.07471 D65 0.07452 -0.00000 -0.00002 0.00001 -0.00001 0.07451 D66 -3.01845 0.00000 -0.00001 -0.00002 -0.00003 -3.01848 D67 -0.03475 -0.00000 0.00002 -0.00005 -0.00003 -0.03479 D68 3.05588 -0.00000 0.00000 -0.00002 -0.00002 3.05586 D69 3.06945 0.00000 0.00006 -0.00010 -0.00004 3.06941 D70 -0.03180 0.00000 0.00001 0.00004 0.00005 -0.03175 D71 0.06477 -0.00000 -0.00003 0.00007 0.00004 0.06481 D72 -3.12963 0.00000 -0.00002 0.00011 0.00009 -3.12954 D73 -3.07573 -0.00000 -0.00004 0.00003 -0.00002 -3.07574 D74 0.01306 0.00000 -0.00003 0.00006 0.00003 0.01309 D75 0.00424 -0.00000 -0.00003 -0.00004 -0.00007 0.00417 D76 3.13685 -0.00000 -0.00002 -0.00003 -0.00005 3.13680 D77 -3.13066 -0.00000 0.00000 -0.00003 -0.00003 -3.13069 D78 0.00194 -0.00000 0.00001 -0.00002 -0.00001 0.00193 D79 -3.08719 -0.00000 0.00009 -0.00018 -0.00009 -3.08728 D80 0.05440 -0.00000 0.00008 -0.00016 -0.00008 0.05432 D81 0.06389 -0.00000 0.00008 -0.00019 -0.00011 0.06378 D82 -3.07771 -0.00000 0.00007 -0.00017 -0.00010 -3.07781 D83 -3.13939 0.00000 -0.00000 0.00001 0.00001 -3.13938 D84 0.00680 -0.00000 0.00001 -0.00001 -0.00000 0.00680 D85 0.00221 0.00000 0.00001 -0.00001 -0.00000 0.00221 D86 -3.13478 -0.00000 0.00001 -0.00003 -0.00001 -3.13480 D87 3.13955 -0.00000 0.00000 -0.00001 -0.00001 3.13954 D88 -0.00086 -0.00000 0.00000 -0.00001 -0.00001 -0.00087 D89 -0.00205 0.00000 -0.00001 0.00001 0.00001 -0.00205 D90 3.14072 0.00000 -0.00001 0.00001 0.00000 3.14072 D91 -0.00074 -0.00000 -0.00001 0.00000 -0.00001 -0.00075 D92 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D93 3.13635 -0.00000 -0.00002 0.00002 0.00000 3.13636 D94 -0.00374 0.00000 -0.00001 0.00002 0.00001 -0.00373 D95 -0.00092 0.00000 0.00001 0.00001 0.00002 -0.00090 D96 3.14111 0.00000 0.00002 0.00000 0.00003 3.14113 D97 3.13918 0.00000 -0.00000 0.00001 0.00001 3.13919 D98 -0.00198 0.00000 0.00001 0.00001 0.00002 -0.00196 D99 0.00108 -0.00000 -0.00001 -0.00000 -0.00001 0.00106 D100 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14107 D101 -3.14095 -0.00000 -0.00002 -0.00000 -0.00003 -3.14097 D102 0.00010 -0.00000 -0.00001 -0.00000 -0.00002 0.00008 D103 0.00042 0.00000 0.00001 -0.00000 0.00000 0.00043 D104 3.14083 0.00000 0.00001 -0.00000 0.00001 3.14083 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D106 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001038 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-2.697024D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174454 5.333384 7.729262 2 9 0 -0.350033 7.450068 1.368889 3 9 0 2.905170 10.174135 4.808624 4 8 0 2.671416 5.922581 5.014191 5 1 0 1.722931 5.727913 4.970209 6 7 0 5.254777 6.049691 1.665278 7 7 0 4.961552 8.129872 2.527458 8 7 0 4.757304 7.179609 3.484277 9 7 0 1.854333 7.720138 8.754469 10 7 0 -0.051773 9.153050 15.999033 11 6 0 5.255724 7.399528 1.462893 12 6 0 4.933941 5.951817 2.946555 13 6 0 4.378631 7.546786 4.834668 14 6 0 2.860195 7.325462 5.114585 15 6 0 1.978572 8.111699 4.078687 16 6 0 1.170353 7.415536 3.169604 17 6 0 0.429027 8.137870 2.241770 18 6 0 0.421401 9.536224 2.221602 19 6 0 1.248265 10.221659 3.100574 20 6 0 2.012809 9.506947 3.985990 21 6 0 2.504576 7.840112 6.462317 22 6 0 2.170271 7.117403 7.592477 23 6 0 1.757246 5.492097 9.363748 24 6 0 1.629451 6.841709 9.744866 25 6 0 1.270856 7.316965 11.095044 26 6 0 1.092922 6.424899 12.166210 27 6 0 0.752870 6.892340 13.429060 28 6 0 0.585175 8.271087 13.641253 29 6 0 0.762736 9.172412 12.577043 30 6 0 1.102303 8.694785 11.319007 31 6 0 0.233823 8.757617 14.942329 32 1 0 5.485152 7.855413 0.509405 33 1 0 4.819526 5.042964 3.518101 34 1 0 1.138986 6.334032 3.132909 35 1 0 -0.269578 10.039424 1.546105 36 1 0 2.504899 8.916979 6.587076 37 1 0 1.616494 4.613592 9.977380 38 1 0 1.221962 5.357781 12.026764 39 1 0 0.618186 6.197466 14.250023 40 1 0 0.633687 10.236213 12.741470 41 1 0 1.239694 9.384547 10.495172 42 1 0 4.631043 8.595233 4.971706 43 1 0 4.943671 6.936959 5.542914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162942 0.000000 3 F 5.700609 5.463394 0.000000 4 O 2.822363 4.974998 4.262935 0.000000 5 H 2.823455 4.498056 4.603552 0.969254 0.000000 6 N 6.839107 5.784704 5.693182 4.231445 4.847684 7 N 6.530469 5.478809 3.689369 4.037412 4.714351 8 N 5.300901 5.534700 3.761846 2.876053 3.677340 9 N 2.617273 7.712261 4.764038 4.229482 4.278650 10 N 9.377369 14.731946 11.619440 11.769386 11.684010 11 C 7.282208 5.606774 4.941403 4.633761 5.251304 12 C 5.556214 5.714383 5.040951 3.065125 3.802091 13 C 4.258664 5.863552 3.012429 2.363230 3.221710 14 C 3.357849 4.934707 2.865410 1.419081 1.966310 15 C 4.591743 3.633616 2.375928 2.479404 2.557851 16 C 5.112148 2.356978 3.647718 2.807955 2.528951 17 C 6.405016 1.357177 4.106872 4.197873 3.863478 18 C 7.146424 2.382074 3.642625 5.091123 4.873607 19 C 6.795425 3.637996 2.380131 4.916234 4.890255 20 C 5.608640 4.082033 1.384982 3.786641 3.915842 21 C 2.828041 5.851832 2.888397 2.408699 2.701618 22 C 1.789260 6.722771 4.199229 2.885534 3.001180 23 C 1.694343 8.496591 6.632373 4.465386 4.399997 24 C 2.575797 8.628178 6.090896 4.930494 4.903736 25 C 4.009934 9.861192 7.096019 6.393954 6.343742 26 C 4.695490 10.941446 8.454294 7.341345 7.257074 27 C 6.077741 12.123333 9.471774 8.685118 8.593548 28 C 6.790253 12.335300 9.328414 9.181181 9.107646 29 C 6.342875 11.394185 8.120456 8.449923 8.405383 30 C 5.033367 10.132298 6.915482 7.063847 7.035250 31 C 8.217040 13.648768 10.575188 10.608827 10.528045 32 H 8.333528 5.912056 5.524135 5.652083 6.211227 33 H 4.981428 6.094063 5.626644 2.761591 3.488075 34 H 4.816633 2.564075 4.546847 2.461068 2.020902 35 H 8.145646 2.596661 4.554251 6.133961 5.855229 36 H 3.775703 6.126333 2.214397 3.386461 3.660037 37 H 2.425584 9.274640 7.700414 5.240187 5.130770 38 H 4.401859 10.974477 8.839231 7.183042 7.083991 39 H 6.759359 12.978062 10.496867 9.465301 9.357130 40 H 7.178713 11.750146 8.251881 9.081333 9.050067 41 H 4.993591 9.463534 5.977799 6.638990 6.643019 42 H 4.927331 6.253225 2.344817 3.314364 4.083949 43 H 3.875581 6.760849 3.895380 2.543945 3.487542 6 7 8 9 10 6 N 0.000000 7 N 2.270790 0.000000 8 N 2.198397 1.363899 0.000000 9 N 8.038037 6.971252 6.041054 0.000000 10 N 15.596373 14.410540 13.551414 7.626938 0.000000 11 C 1.364926 1.324099 2.093509 8.052287 15.573816 12 C 1.324456 2.218181 1.351968 6.807555 14.334309 13 C 3.613026 2.450103 1.449748 4.665508 12.118235 14 C 4.388545 3.428703 2.505634 3.796878 11.414502 15 C 4.561791 3.362263 2.990563 4.693793 12.136778 16 C 4.561913 3.910987 3.608448 5.634831 13.004107 17 C 5.289678 4.541526 4.603919 6.679914 13.803045 18 C 5.985560 4.762808 5.093921 6.930354 13.790878 19 C 5.959658 4.300294 4.659898 6.212202 13.007777 20 C 5.277185 3.566334 3.633246 5.094722 12.194300 21 C 5.812124 4.647989 3.792066 2.385618 9.960306 22 C 6.766526 5.871181 4.855298 1.346600 8.930371 23 C 8.474082 7.997518 6.812946 2.311885 7.791158 24 C 8.891007 8.053151 7.006612 1.342794 6.876294 25 C 10.314945 9.364058 8.372453 2.445667 5.400895 26 C 11.301831 10.525150 9.453743 3.727917 4.841866 27 C 12.623937 11.751146 10.724585 4.873425 3.516109 28 C 13.044683 11.945252 11.034589 5.078874 2.596669 29 C 12.206409 10.941257 10.129473 4.232347 3.517644 30 C 10.836698 9.617914 8.777117 2.844704 4.841957 31 C 14.450706 13.299418 12.419297 6.480126 1.163854 32 H 2.156328 2.102861 3.136294 9.010118 16.500606 33 H 2.153113 3.245080 2.137818 6.586287 14.014136 34 H 4.378872 4.266570 3.732383 5.833947 13.225049 35 H 6.815473 5.654570 6.099557 7.864515 14.481721 36 H 6.325129 4.809905 4.209412 2.559933 9.755882 37 H 9.186431 8.891287 7.655686 3.347044 7.723348 38 H 11.140140 10.578556 9.422939 4.085161 5.639627 39 H 13.412517 12.649805 11.575759 5.835041 3.499052 40 H 12.710762 11.291286 10.585021 4.869989 3.500687 41 H 10.257152 8.883181 8.147882 2.485576 5.658089 42 H 4.219158 2.510010 2.057275 4.773385 11.993409 43 H 3.989999 3.242890 2.081250 4.524540 11.798133 11 12 13 14 15 11 C 0.000000 12 C 2.097776 0.000000 13 C 3.487097 2.533232 0.000000 14 C 4.367940 3.299648 1.559803 0.000000 15 C 4.253151 3.831582 2.578937 1.571150 0.000000 16 C 4.427570 4.044357 3.617003 2.578105 1.401532 17 C 4.944573 5.056659 4.761499 3.850149 2.403339 18 C 5.339643 5.808316 5.142532 4.382297 2.811194 19 C 5.167799 5.642648 4.467797 3.878467 2.437618 20 C 4.617763 4.717244 3.187413 2.598205 1.398743 21 C 5.723388 4.672050 2.499472 1.485837 2.456040 22 C 6.868145 5.530014 3.559036 2.580549 3.656787 23 C 8.848794 7.175173 5.621919 4.757427 5.902811 24 C 9.058261 7.611084 5.671434 4.815418 5.817246 25 C 10.424218 9.037682 6.993096 6.188050 7.096600 26 C 11.525616 9.998964 8.112091 7.325277 8.308893 27 C 12.795394 11.324701 9.350830 8.588301 9.508873 28 C 13.072341 11.775710 9.616177 8.875471 9.664866 29 C 12.118349 10.978045 8.698375 7.968616 8.650169 30 C 10.773652 9.607459 7.355193 6.592426 7.316425 31 C 14.448498 13.185682 10.991376 10.272948 11.021800 32 H 1.081484 3.141212 4.475214 5.327188 5.010146 33 H 3.157142 1.079708 2.863016 3.405515 4.219290 34 H 4.568563 3.818704 3.855133 2.805803 2.181627 35 H 6.124128 6.763608 6.215604 5.467643 3.896700 36 H 6.010570 5.286381 2.908476 2.197133 2.686543 37 H 9.669640 7.888524 6.533033 5.705069 6.867491 38 H 11.490664 9.827607 8.153683 7.371146 8.445618 39 H 13.655124 12.101838 10.227929 9.473923 10.438919 40 H 12.514644 11.523393 9.152876 8.461631 9.020316 41 H 10.082205 9.078145 6.728417 5.984695 6.583112 42 H 3.759216 3.343745 1.087074 2.183720 2.840227 43 H 4.118000 2.776991 1.092141 2.162239 3.509386 16 17 18 19 20 16 C 0.000000 17 C 1.390038 0.000000 18 C 2.440687 1.398520 0.000000 19 C 2.808053 2.398098 1.387847 0.000000 20 C 2.397961 2.724893 2.376236 1.370875 0.000000 21 C 3.578040 4.712704 5.019968 4.307133 3.025288 22 C 4.544285 5.718684 6.144553 5.537480 4.329141 23 C 6.512410 7.712772 8.315630 7.864805 6.715998 24 C 6.616201 7.708275 8.082035 7.464313 6.357288 25 C 7.926690 8.931015 9.186112 8.505839 7.475638 26 C 9.051313 10.093044 10.441576 9.829815 8.789836 27 C 10.281268 11.261070 11.519857 10.863121 9.879028 28 C 10.522824 11.401331 11.490684 10.740127 9.838170 29 C 9.578761 10.392281 10.367450 9.546733 8.687968 30 C 8.249477 9.119193 9.161573 8.360340 7.433826 31 C 11.885930 12.717170 12.745914 11.974960 11.125091 32 H 5.087990 5.352127 5.603420 5.501317 5.183761 33 H 4.366579 5.521226 6.419797 6.304531 5.293744 34 H 1.082581 2.133542 3.405795 3.889296 3.399809 35 H 3.404987 2.141940 1.089477 2.180237 3.383173 36 H 3.964147 4.878314 4.876658 3.928997 2.712170 37 H 7.375347 8.583139 9.263511 8.881242 7.745886 38 H 9.093201 10.203125 10.688381 10.165376 9.082680 39 H 11.160837 12.165488 12.484749 11.870187 10.874191 40 H 9.993240 10.709278 10.545268 9.660476 8.893382 41 H 7.585891 8.386300 8.315321 7.441834 6.556076 42 H 4.076227 5.031766 5.115625 4.193993 2.942450 43 H 4.483254 5.720293 6.183706 5.514554 4.197477 21 22 23 24 25 21 C 0.000000 22 C 1.382509 0.000000 23 C 3.806571 2.439183 0.000000 24 C 3.540873 2.236352 1.408203 0.000000 25 C 4.822646 3.621705 2.562051 1.475615 0.000000 26 C 6.044005 4.749661 3.027415 2.514856 1.405289 27 C 7.245844 6.010439 4.415452 3.787380 2.428219 28 C 7.443586 6.358554 5.233888 4.279657 2.804227 29 C 6.496069 5.572263 4.985884 3.768899 2.428413 30 C 5.126819 4.185178 3.809094 2.487910 1.406043 31 C 8.826593 7.775632 6.641160 5.712452 4.237041 32 H 6.657419 7.855126 9.893530 10.059213 11.406401 33 H 4.674551 5.284164 6.614444 7.223895 8.670305 34 H 3.901034 4.643809 6.317789 6.649531 8.023661 35 H 6.058222 7.144906 9.268320 9.002854 10.048232 36 H 1.084070 2.088368 4.471992 3.878761 4.940109 37 H 4.853328 3.501928 1.080799 2.240254 2.945651 38 H 6.226568 4.863997 2.719600 2.752299 2.169999 39 H 8.179556 6.897693 5.066625 4.661990 3.410740 40 H 6.976338 6.212906 5.931107 4.636145 3.411556 41 H 4.499903 3.798888 4.086459 2.679719 2.153071 42 H 2.704438 3.886878 6.097392 5.904867 7.100710 43 H 2.758654 3.453262 5.180705 5.352525 6.667842 26 27 28 29 30 26 C 0.000000 27 C 1.388858 0.000000 28 C 2.417016 1.405024 0.000000 29 C 2.797612 2.434083 1.405865 0.000000 30 C 2.422854 2.797005 2.416561 1.387836 0.000000 31 C 3.726454 2.457367 1.432815 2.458939 3.726482 32 H 12.538707 13.792733 14.022410 13.025498 11.694503 33 H 9.517726 10.871292 11.438037 10.750549 9.381240 34 H 9.033875 10.318504 10.699728 9.868618 8.519782 35 H 11.300789 12.335079 12.253580 11.113010 9.959906 36 H 6.271433 7.347211 7.339205 6.243403 4.940426 37 H 2.888934 4.225237 5.278717 5.316953 4.326718 38 H 1.083899 2.131045 3.391080 3.881379 3.413332 39 H 2.149274 1.083960 2.161388 3.416148 3.880957 40 H 3.881744 3.415915 2.161870 1.084141 2.149187 41 H 3.401974 3.880180 3.400884 2.146317 1.083214 42 H 8.305994 9.458694 9.572625 8.552080 7.262929 43 H 7.678446 8.930627 9.292980 8.482714 7.156068 31 32 33 34 35 31 C 0.000000 32 H 15.385049 0.000000 33 H 12.858472 4.171952 0.000000 34 H 12.089478 5.299673 3.919388 0.000000 35 H 13.466821 6.241920 7.399484 4.269886 0.000000 36 H 8.659875 6.851782 5.457481 4.524224 5.862508 37 H 6.613277 10.729328 7.222607 7.073522 10.202124 38 H 4.586482 12.532459 9.243317 8.947659 11.575262 39 H 2.679813 14.671085 11.582671 11.130144 13.301817 40 H 2.681402 13.372672 11.382514 10.383005 11.233469 41 H 4.602394 10.957997 8.963484 7.969861 9.099042 42 H 10.898405 4.603148 3.842799 4.548479 6.151140 43 H 10.669886 5.145190 2.775337 4.543927 7.264829 36 37 38 39 40 36 H 0.000000 37 H 5.550006 0.000000 38 H 6.626011 2.215727 0.000000 39 H 8.347227 4.664842 2.452039 0.000000 40 H 6.566459 6.341922 4.965478 4.311317 0.000000 41 H 4.134317 4.813740 4.308240 4.964138 2.477587 42 H 2.689503 7.070908 8.478017 10.389392 8.890495 43 H 3.310342 6.011043 7.641023 9.750406 9.015556 41 42 43 41 H 0.000000 42 H 6.529390 0.000000 43 H 6.650939 1.781541 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099657 0.0578071 0.0546189 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6699585548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000030 0.000007 -0.000026 Rot= 1.000000 -0.000001 0.000001 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1281. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3429 2715. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116951 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004193 0.000004787 -0.000004278 2 9 -0.000002831 0.000002226 0.000001281 3 9 -0.000005386 -0.000002571 -0.000002862 4 8 0.000000829 0.000007398 0.000000485 5 1 -0.000004694 -0.000000799 -0.000000661 6 7 -0.000002530 -0.000000339 -0.000003543 7 7 -0.000006802 0.000001605 0.000002229 8 7 0.000004513 0.000002722 -0.000002916 9 7 -0.000001840 0.000000157 -0.000000691 10 7 0.000002887 -0.000001382 -0.000001388 11 6 0.000003411 -0.000007833 0.000003900 12 6 -0.000002588 0.000001451 -0.000000285 13 6 0.000002589 0.000003796 -0.000001652 14 6 0.000003941 -0.000014148 0.000005791 15 6 -0.000006394 0.000014298 -0.000006811 16 6 -0.000004100 -0.000005699 0.000003233 17 6 0.000006532 0.000002185 0.000002058 18 6 -0.000000447 0.000002663 -0.000002030 19 6 -0.000004195 -0.000000537 -0.000002312 20 6 0.000011636 -0.000000476 0.000009317 21 6 0.000001100 0.000003764 -0.000005572 22 6 -0.000003562 -0.000005011 -0.000002255 23 6 -0.000004797 -0.000002201 0.000006353 24 6 0.000001837 -0.000001846 -0.000000599 25 6 0.000001379 -0.000000799 -0.000001338 26 6 -0.000002692 0.000000262 0.000004936 27 6 0.000001739 -0.000002622 -0.000003435 28 6 0.000001347 0.000000503 -0.000000337 29 6 0.000001748 -0.000002791 -0.000000582 30 6 0.000002186 0.000003284 0.000002617 31 6 -0.000000049 0.000000278 0.000002636 32 1 -0.000000996 -0.000000485 0.000000126 33 1 -0.000000594 -0.000001307 -0.000003102 34 1 -0.000000801 0.000001515 -0.000002371 35 1 0.000001191 0.000003722 0.000002094 36 1 0.000001817 -0.000000298 0.000001033 37 1 0.000000311 -0.000000008 -0.000000687 38 1 -0.000001537 -0.000000075 -0.000000095 39 1 0.000000220 -0.000001115 0.000000549 40 1 0.000001968 0.000000356 0.000000712 41 1 0.000001154 -0.000000628 0.000001097 42 1 -0.000000259 -0.000001551 0.000000101 43 1 -0.000001432 -0.000002449 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014298 RMS 0.000003615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007268 RMS 0.000001711 Search for a local minimum. Step number 13 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -2.87D-08 DEPred=-2.70D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.42D-04 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00508 0.00867 0.01036 0.01089 Eigenvalues --- 0.01192 0.01453 0.01500 0.01586 0.01691 Eigenvalues --- 0.01732 0.01759 0.01951 0.02001 0.02018 Eigenvalues --- 0.02019 0.02039 0.02084 0.02091 0.02127 Eigenvalues --- 0.02129 0.02136 0.02145 0.02161 0.02165 Eigenvalues --- 0.02209 0.02240 0.02279 0.02313 0.02363 Eigenvalues --- 0.02426 0.02451 0.02464 0.03514 0.04391 Eigenvalues --- 0.05475 0.05692 0.06482 0.06810 0.07690 Eigenvalues --- 0.07877 0.08248 0.09402 0.12270 0.12980 Eigenvalues --- 0.15663 0.15850 0.15874 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16020 0.16073 Eigenvalues --- 0.16256 0.17766 0.20284 0.21761 0.22030 Eigenvalues --- 0.22418 0.22959 0.23074 0.23568 0.23727 Eigenvalues --- 0.23873 0.24042 0.24345 0.24745 0.24971 Eigenvalues --- 0.25003 0.25048 0.25075 0.25668 0.25777 Eigenvalues --- 0.26393 0.27311 0.31249 0.32780 0.33569 Eigenvalues --- 0.34365 0.34652 0.34993 0.35086 0.35292 Eigenvalues --- 0.35373 0.35394 0.35442 0.35548 0.35621 Eigenvalues --- 0.35874 0.35928 0.36153 0.37090 0.38522 Eigenvalues --- 0.38838 0.39781 0.40569 0.41164 0.41900 Eigenvalues --- 0.42567 0.43201 0.44074 0.44743 0.44851 Eigenvalues --- 0.45374 0.45922 0.46135 0.46158 0.47600 Eigenvalues --- 0.48258 0.49628 0.50462 0.50589 0.51166 Eigenvalues --- 0.52458 0.53058 0.53272 0.54533 0.54954 Eigenvalues --- 0.58742 0.64410 1.25563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.47575276D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23266 -0.23266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032199 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38121 -0.00000 -0.00000 -0.00002 -0.00002 3.38119 R2 3.20184 0.00001 0.00001 0.00001 0.00002 3.20186 R3 2.56469 0.00000 -0.00000 0.00000 0.00000 2.56469 R4 2.61724 -0.00001 -0.00000 -0.00002 -0.00003 2.61721 R5 1.83163 0.00000 0.00000 0.00001 0.00001 1.83164 R6 2.68168 -0.00001 -0.00000 -0.00001 -0.00001 2.68166 R7 2.57934 -0.00000 -0.00000 -0.00001 -0.00001 2.57933 R8 2.50286 -0.00000 -0.00000 0.00001 0.00000 2.50286 R9 2.57739 -0.00000 -0.00000 -0.00000 -0.00001 2.57739 R10 2.50218 0.00000 0.00000 0.00000 0.00000 2.50219 R11 2.55485 0.00000 0.00000 -0.00000 0.00000 2.55485 R12 2.73963 0.00000 -0.00000 0.00000 0.00000 2.73963 R13 2.54470 0.00000 -0.00000 0.00000 0.00000 2.54471 R14 2.53751 0.00000 -0.00000 0.00001 0.00000 2.53752 R15 2.19937 -0.00000 -0.00000 -0.00000 -0.00000 2.19936 R16 2.04371 -0.00000 -0.00000 0.00000 0.00000 2.04371 R17 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94760 0.00000 -0.00000 0.00001 0.00001 2.94761 R19 2.05427 -0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R21 2.96904 0.00001 0.00001 0.00001 0.00003 2.96907 R22 2.80782 -0.00000 -0.00000 -0.00001 -0.00001 2.80781 R23 2.64851 0.00000 0.00000 0.00001 0.00001 2.64852 R24 2.64324 -0.00000 -0.00000 -0.00000 -0.00001 2.64323 R25 2.62679 -0.00000 -0.00000 -0.00000 -0.00000 2.62679 R26 2.04578 -0.00000 -0.00000 0.00000 0.00000 2.04578 R27 2.64282 0.00000 -0.00000 -0.00000 -0.00000 2.64281 R28 2.62265 -0.00000 -0.00000 -0.00000 -0.00001 2.62264 R29 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R30 2.59058 0.00000 0.00000 0.00001 0.00001 2.59059 R31 2.61256 0.00000 0.00000 0.00001 0.00001 2.61257 R32 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04860 R33 2.66112 0.00000 0.00000 0.00000 0.00001 2.66112 R34 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 R35 2.78851 0.00000 -0.00000 0.00000 0.00000 2.78851 R36 2.65561 0.00000 0.00000 0.00000 0.00001 2.65562 R37 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R38 2.62456 -0.00000 -0.00000 -0.00001 -0.00001 2.62455 R39 2.04827 -0.00000 0.00000 -0.00000 0.00000 2.04827 R40 2.65511 0.00000 0.00000 -0.00000 -0.00000 2.65511 R41 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R42 2.65670 -0.00000 -0.00000 -0.00000 -0.00000 2.65670 R43 2.70763 0.00000 0.00000 0.00000 0.00001 2.70763 R44 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R45 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R46 2.04698 -0.00000 -0.00000 -0.00000 -0.00000 2.04698 A1 1.55057 0.00000 -0.00000 0.00001 0.00001 1.55058 A2 1.90915 0.00000 0.00000 0.00000 0.00001 1.90916 A3 1.78922 -0.00000 -0.00001 -0.00001 -0.00001 1.78921 A4 1.78544 -0.00000 -0.00001 -0.00000 -0.00001 1.78543 A5 1.91149 0.00000 0.00001 -0.00000 0.00000 1.91150 A6 2.11310 0.00000 -0.00001 0.00001 0.00001 2.11310 A7 2.25830 -0.00000 -0.00000 -0.00001 -0.00001 2.25829 A8 1.96377 0.00000 -0.00000 0.00001 0.00000 1.96377 A9 2.01099 0.00000 0.00001 0.00000 0.00002 2.01100 A10 2.15047 -0.00000 -0.00000 -0.00000 -0.00001 2.15046 A11 2.12170 -0.00000 -0.00001 0.00000 -0.00001 2.12170 A12 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A13 2.21426 -0.00000 -0.00001 -0.00002 -0.00002 2.21423 A14 2.14130 0.00000 0.00001 0.00001 0.00002 2.14132 A15 1.96654 0.00000 -0.00000 0.00000 0.00000 1.96654 A16 1.87658 0.00000 0.00000 0.00001 0.00001 1.87660 A17 1.90444 -0.00000 -0.00000 -0.00001 -0.00002 1.90443 A18 1.91799 -0.00000 -0.00000 0.00000 0.00000 1.91799 A19 1.88393 -0.00000 -0.00000 -0.00001 -0.00001 1.88392 A20 1.91416 0.00000 0.00001 0.00000 0.00001 1.91417 A21 1.83079 0.00000 0.00001 0.00002 0.00003 1.83082 A22 1.95349 0.00000 0.00001 -0.00001 0.00001 1.95349 A23 1.95492 0.00000 0.00000 0.00001 0.00001 1.95494 A24 1.93577 0.00000 -0.00001 0.00000 -0.00001 1.93576 A25 1.92476 0.00000 -0.00000 -0.00000 -0.00001 1.92476 A26 1.86545 -0.00000 -0.00001 -0.00003 -0.00004 1.86541 A27 2.09749 -0.00000 0.00000 -0.00001 -0.00000 2.09749 A28 2.12837 -0.00000 -0.00001 -0.00000 -0.00001 2.12836 A29 2.05624 0.00000 0.00000 0.00001 0.00002 2.05626 A30 2.07417 -0.00000 -0.00001 -0.00001 -0.00002 2.07415 A31 2.13520 0.00000 0.00001 0.00003 0.00003 2.13524 A32 2.07266 0.00000 -0.00000 -0.00002 -0.00002 2.07264 A33 2.06245 -0.00000 0.00000 -0.00001 -0.00001 2.06245 A34 2.08785 -0.00000 -0.00001 -0.00001 -0.00001 2.08784 A35 2.13190 0.00000 0.00000 0.00001 0.00001 2.13192 A36 2.07310 -0.00000 -0.00000 -0.00000 -0.00001 2.07309 A37 2.06487 0.00000 0.00001 0.00001 0.00002 2.06489 A38 2.14413 -0.00000 -0.00000 -0.00001 -0.00002 2.14411 A39 2.07584 0.00000 0.00000 0.00000 0.00001 2.07584 A40 2.04534 0.00000 0.00000 0.00001 0.00001 2.04535 A41 2.08497 0.00000 0.00000 0.00000 0.00001 2.08497 A42 2.15221 -0.00000 -0.00000 -0.00001 -0.00002 2.15219 A43 2.23737 -0.00000 -0.00001 0.00001 0.00000 2.23737 A44 2.03575 0.00000 0.00001 0.00001 0.00001 2.03577 A45 2.01006 -0.00000 0.00000 -0.00002 -0.00001 2.01004 A46 1.96153 -0.00000 0.00000 -0.00000 0.00000 1.96153 A47 2.19340 0.00000 -0.00000 0.00001 0.00001 2.19340 A48 2.12722 0.00000 -0.00000 -0.00001 -0.00001 2.12721 A49 1.95325 -0.00000 -0.00000 -0.00001 -0.00001 1.95324 A50 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A51 2.23132 0.00000 0.00000 0.00001 0.00001 2.23133 A52 1.99561 -0.00000 0.00000 -0.00000 -0.00000 1.99560 A53 2.10003 -0.00000 -0.00000 -0.00001 -0.00001 2.10002 A54 2.18751 0.00000 -0.00000 0.00001 0.00001 2.18753 A55 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A56 2.08344 0.00000 0.00000 0.00000 0.00000 2.08345 A57 2.07768 -0.00000 -0.00000 -0.00001 -0.00001 2.07768 A58 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A59 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A60 2.06858 -0.00000 0.00000 -0.00000 -0.00000 2.06858 A61 2.09072 -0.00000 0.00000 -0.00000 0.00000 2.09072 A62 2.09824 0.00000 -0.00000 -0.00000 -0.00000 2.09824 A63 2.09422 -0.00000 -0.00000 0.00000 -0.00000 2.09422 A64 2.09408 0.00000 -0.00000 -0.00000 -0.00000 2.09408 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A66 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09353 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A69 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09937 A70 2.10710 -0.00000 -0.00000 0.00000 -0.00000 2.10710 A71 2.08018 0.00000 0.00000 0.00000 0.00000 2.08019 A72 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A73 3.14182 0.00000 0.00000 0.00000 0.00001 3.14183 A74 3.14137 0.00000 -0.00015 0.00015 0.00000 3.14138 D1 -0.00676 0.00000 -0.00002 0.00011 0.00009 -0.00667 D2 3.08639 0.00000 -0.00001 0.00008 0.00007 3.08645 D3 0.00145 -0.00000 0.00002 -0.00010 -0.00008 0.00137 D4 3.13689 0.00000 0.00001 0.00001 0.00002 3.13692 D5 -2.91183 0.00000 -0.00005 0.00012 0.00007 -2.91176 D6 -0.81139 0.00000 -0.00005 0.00013 0.00008 -0.81131 D7 1.28343 -0.00000 -0.00005 0.00010 0.00005 1.28347 D8 0.00214 -0.00000 -0.00002 -0.00007 -0.00009 0.00205 D9 3.13630 0.00000 -0.00000 0.00002 0.00002 3.13632 D10 -0.00405 0.00000 0.00002 0.00000 0.00002 -0.00403 D11 3.13762 0.00000 0.00000 0.00003 0.00003 3.13765 D12 -0.00312 -0.00000 -0.00001 -0.00010 -0.00010 -0.00323 D13 -3.12094 -0.00000 -0.00001 -0.00003 -0.00004 -3.12098 D14 0.00059 0.00000 0.00002 0.00010 0.00012 0.00071 D15 -3.13370 0.00000 -0.00000 0.00001 0.00001 -3.13368 D16 0.00476 0.00000 -0.00001 0.00006 0.00006 0.00481 D17 -3.13691 0.00000 0.00001 0.00003 0.00004 -3.13687 D18 3.12000 0.00000 -0.00001 -0.00001 -0.00002 3.11998 D19 -0.02167 -0.00000 0.00001 -0.00004 -0.00003 -0.02170 D20 1.78964 -0.00000 -0.00000 -0.00013 -0.00013 1.78951 D21 -0.32636 -0.00000 0.00000 -0.00014 -0.00014 -0.32650 D22 -2.40130 -0.00000 -0.00001 -0.00014 -0.00015 -2.40145 D23 -1.32295 0.00000 0.00000 -0.00005 -0.00005 -1.32300 D24 2.84423 -0.00000 0.00000 -0.00006 -0.00006 2.84417 D25 0.76929 -0.00000 -0.00001 -0.00006 -0.00007 0.76922 D26 0.01041 -0.00000 0.00002 -0.00009 -0.00007 0.01034 D27 -3.08483 -0.00000 0.00001 -0.00006 -0.00005 -3.08488 D28 -0.00949 -0.00000 -0.00000 0.00001 0.00001 -0.00948 D29 3.14058 0.00000 -0.00001 0.00002 0.00002 3.14060 D30 1.12978 -0.00000 -0.00001 -0.00007 -0.00008 1.12970 D31 -0.98237 -0.00000 -0.00002 -0.00008 -0.00010 -0.98247 D32 -3.04543 0.00000 -0.00000 -0.00005 -0.00005 -3.04548 D33 -3.06116 -0.00000 -0.00000 -0.00006 -0.00006 -3.06122 D34 1.10988 -0.00000 -0.00002 -0.00006 -0.00008 1.10980 D35 -0.95319 0.00000 -0.00000 -0.00003 -0.00003 -0.95322 D36 -0.97427 -0.00000 0.00000 -0.00005 -0.00005 -0.97432 D37 -3.08642 -0.00000 -0.00002 -0.00006 -0.00008 -3.08649 D38 1.13370 0.00000 0.00000 -0.00003 -0.00002 1.13368 D39 -0.03811 -0.00000 -0.00003 0.00005 0.00002 -0.03810 D40 -3.12876 -0.00000 -0.00001 -0.00001 -0.00002 -3.12878 D41 1.99998 0.00000 -0.00002 0.00007 0.00005 2.00003 D42 -1.09067 -0.00000 0.00000 0.00002 0.00002 -1.09065 D43 -2.18450 0.00000 -0.00003 0.00005 0.00002 -2.18448 D44 1.00804 -0.00000 -0.00002 -0.00000 -0.00002 1.00803 D45 0.12674 0.00000 -0.00003 -0.00005 -0.00008 0.12667 D46 -3.01590 0.00000 -0.00001 -0.00002 -0.00003 -3.01593 D47 -1.90520 -0.00000 -0.00003 -0.00009 -0.00012 -1.90532 D48 1.23534 -0.00000 -0.00002 -0.00005 -0.00007 1.23527 D49 2.27224 -0.00000 -0.00001 -0.00007 -0.00009 2.27215 D50 -0.87040 -0.00000 -0.00000 -0.00004 -0.00004 -0.87044 D51 -3.11193 -0.00000 0.00001 -0.00003 -0.00002 -3.11195 D52 -0.02268 -0.00000 -0.00001 -0.00007 -0.00007 -0.02275 D53 -0.01921 0.00000 -0.00001 0.00002 0.00001 -0.01920 D54 3.07004 -0.00000 -0.00003 -0.00002 -0.00004 3.07000 D55 0.04898 -0.00000 -0.00000 -0.00000 -0.00001 0.04898 D56 -3.13219 0.00000 -0.00002 0.00007 0.00005 -3.13214 D57 -3.04281 -0.00000 0.00002 -0.00006 -0.00004 -3.04285 D58 0.05920 -0.00000 -0.00000 0.00002 0.00002 0.05922 D59 -3.14038 0.00000 0.00001 0.00002 0.00003 -3.14035 D60 -0.04653 -0.00000 0.00001 -0.00003 -0.00002 -0.04655 D61 0.05165 0.00000 0.00003 0.00005 0.00008 0.05173 D62 -3.13768 0.00000 0.00003 -0.00000 0.00003 -3.13765 D63 -3.11550 -0.00000 -0.00000 -0.00005 -0.00005 -3.11554 D64 0.07471 -0.00000 -0.00000 -0.00000 -0.00000 0.07470 D65 0.07451 -0.00000 -0.00000 0.00001 0.00000 0.07451 D66 -3.01848 0.00000 -0.00001 0.00005 0.00004 -3.01843 D67 -0.03479 0.00000 -0.00001 0.00003 0.00002 -0.03476 D68 3.05586 -0.00000 -0.00000 -0.00001 -0.00002 3.05584 D69 3.06941 0.00000 -0.00001 0.00003 0.00002 3.06943 D70 -0.03175 -0.00000 0.00001 -0.00005 -0.00003 -0.03178 D71 0.06481 0.00000 0.00001 0.00011 0.00012 0.06493 D72 -3.12954 0.00000 0.00002 0.00008 0.00010 -3.12944 D73 -3.07574 0.00000 -0.00000 0.00007 0.00007 -3.07567 D74 0.01309 0.00000 0.00001 0.00004 0.00005 0.01314 D75 0.00417 0.00000 -0.00002 0.00007 0.00006 0.00423 D76 3.13680 0.00000 -0.00001 0.00006 0.00005 3.13684 D77 -3.13069 -0.00000 -0.00001 -0.00005 -0.00005 -3.13074 D78 0.00193 -0.00000 -0.00000 -0.00006 -0.00006 0.00187 D79 -3.08728 -0.00000 -0.00002 -0.00040 -0.00042 -3.08770 D80 0.05432 -0.00000 -0.00002 -0.00039 -0.00041 0.05391 D81 0.06378 -0.00000 -0.00003 -0.00038 -0.00041 0.06337 D82 -3.07781 -0.00000 -0.00002 -0.00037 -0.00039 -3.07820 D83 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D84 0.00680 -0.00000 -0.00000 -0.00003 -0.00003 0.00677 D85 0.00221 -0.00000 -0.00000 -0.00001 -0.00001 0.00220 D86 -3.13480 -0.00000 -0.00000 -0.00004 -0.00005 -3.13484 D87 3.13954 -0.00000 -0.00000 -0.00000 -0.00000 3.13954 D88 -0.00087 -0.00000 -0.00000 -0.00001 -0.00001 -0.00088 D89 -0.00205 0.00000 0.00000 0.00001 0.00001 -0.00204 D90 3.14072 0.00000 0.00000 0.00001 0.00001 3.14073 D91 -0.00075 0.00000 -0.00000 0.00001 0.00001 -0.00074 D92 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D93 3.13636 0.00000 0.00000 0.00004 0.00004 3.13639 D94 -0.00373 0.00000 0.00000 0.00003 0.00003 -0.00370 D95 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 D96 3.14113 -0.00000 0.00001 -0.00001 -0.00000 3.14113 D97 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D98 -0.00196 0.00000 0.00000 0.00000 0.00001 -0.00195 D99 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D100 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14097 0.00000 -0.00001 0.00001 -0.00000 -3.14097 D102 0.00008 0.00000 -0.00000 0.00001 0.00000 0.00008 D103 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D105 -3.14063 -0.00000 -0.00000 -0.00001 -0.00001 -3.14063 D106 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001893 0.000006 NO RMS Displacement 0.000322 0.000004 NO Predicted change in Energy=-5.278402D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174785 5.333361 7.729307 2 9 0 -0.350291 7.449992 1.369212 3 9 0 2.905101 10.174128 4.808699 4 8 0 2.671635 5.922563 5.014179 5 1 0 1.723153 5.727842 4.970200 6 7 0 5.254867 6.049678 1.665224 7 7 0 4.961340 8.129893 2.527244 8 7 0 4.757380 7.179682 3.484170 9 7 0 1.854483 7.720105 8.754458 10 7 0 -0.052053 9.153138 15.998881 11 6 0 5.255622 7.399497 1.462742 12 6 0 4.934151 5.951871 2.946537 13 6 0 4.378745 7.546903 4.834562 14 6 0 2.860343 7.325446 5.114578 15 6 0 1.978583 8.111666 4.078762 16 6 0 1.170307 7.415473 3.169745 17 6 0 0.428852 8.137805 2.242013 18 6 0 0.421128 9.536156 2.221895 19 6 0 1.248030 10.221608 3.100814 20 6 0 2.012735 9.506915 3.986117 21 6 0 2.504773 7.840081 6.462320 22 6 0 2.170480 7.117364 7.592484 23 6 0 1.757399 5.492067 9.363758 24 6 0 1.629564 6.841684 9.744856 25 6 0 1.270880 7.316964 11.095003 26 6 0 1.092411 6.424877 12.166066 27 6 0 0.752283 6.892336 13.428884 28 6 0 0.585037 8.271125 13.641156 29 6 0 0.763123 9.172470 12.577053 30 6 0 1.102765 8.694827 11.319045 31 6 0 0.233605 8.757679 14.942205 32 1 0 5.484893 7.855333 0.509194 33 1 0 4.819933 5.043039 3.518157 34 1 0 1.139010 6.333969 3.132971 35 1 0 -0.269972 10.039353 1.546517 36 1 0 2.505076 8.916947 6.587095 37 1 0 1.616675 4.613560 9.977395 38 1 0 1.221063 5.357720 12.026555 39 1 0 0.617184 6.197441 14.249765 40 1 0 0.634420 10.236305 12.741543 41 1 0 1.240558 9.384609 10.495295 42 1 0 4.631067 8.595380 4.971542 43 1 0 4.943879 6.937148 5.542799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162887 0.000000 3 F 5.700557 5.463384 0.000000 4 O 2.822400 4.975023 4.262926 0.000000 5 H 2.823520 4.498008 4.603536 0.969262 0.000000 6 N 6.839088 5.785006 5.693322 4.231400 4.847623 7 N 6.530463 5.478752 3.689452 4.037314 4.714206 8 N 5.300933 5.534836 3.761917 2.876040 3.677316 9 N 2.617265 7.712058 4.763931 4.229489 4.278664 10 N 9.377385 14.731492 11.619266 11.769400 11.683999 11 C 7.282191 5.606920 4.941554 4.633684 5.251192 12 C 5.556217 5.714687 5.041046 3.065123 3.802092 13 C 4.258728 5.863601 3.012409 2.363254 3.221731 14 C 3.357857 4.934718 2.865407 1.419074 1.966312 15 C 4.591727 3.633611 2.375920 2.479414 2.557835 16 C 5.112121 2.356974 3.647720 2.807971 2.528907 17 C 6.404966 1.357178 4.106860 4.197889 3.863436 18 C 7.146355 2.382065 3.642621 5.091138 4.873572 19 C 6.795351 3.637984 2.380129 4.916239 4.890223 20 C 5.608591 4.082035 1.384967 3.786640 3.915823 21 C 2.828037 5.851778 2.888339 2.408699 2.701649 22 C 1.789247 6.722651 4.199159 2.885544 3.001208 23 C 1.694352 8.496387 6.632306 4.465422 4.400014 24 C 2.575799 8.627936 6.090798 4.930517 4.903748 25 C 4.009942 9.860877 7.095892 6.393973 6.343743 26 C 4.695506 10.940947 8.454205 7.341373 7.257010 27 C 6.077754 12.122803 9.471662 8.685139 8.593485 28 C 6.790266 12.334898 9.328259 9.181197 9.107639 29 C 6.342885 11.393960 8.120266 8.449934 8.405435 30 C 5.033378 10.132135 6.915298 7.063861 7.035319 31 C 8.217058 13.648338 10.575026 10.608845 10.528037 32 H 8.333499 5.912132 5.524300 5.651983 6.211077 33 H 4.981454 6.094473 5.626737 2.761672 3.488185 34 H 4.816675 2.564053 4.546864 2.461125 2.020896 35 H 8.145557 2.596667 4.554238 6.133979 5.855192 36 H 3.775689 6.126286 2.214321 3.386465 3.660074 37 H 2.425592 9.274433 7.700349 5.240223 5.130786 38 H 4.401877 10.973865 8.839187 7.183079 7.083872 39 H 6.759373 12.977424 10.496777 9.465325 9.357031 40 H 7.178725 11.750026 8.251658 9.081342 9.050158 41 H 4.993604 9.463558 5.977576 6.639004 6.643156 42 H 4.927409 6.253208 2.344765 3.314384 4.083961 43 H 3.875672 6.760922 3.895326 2.543996 3.487602 6 7 8 9 10 6 N 0.000000 7 N 2.270799 0.000000 8 N 2.198401 1.363895 0.000000 9 N 8.038045 6.971276 6.041092 0.000000 10 N 15.596428 14.410626 13.551500 7.626935 0.000000 11 C 1.364921 1.324101 2.093498 8.052307 15.573888 12 C 1.324457 2.218181 1.351968 6.807566 14.334365 13 C 3.613028 2.450104 1.449749 4.665564 12.118333 14 C 4.388549 3.428647 2.505638 3.796872 11.414490 15 C 4.561906 3.362198 2.990625 4.693704 12.136614 16 C 4.562084 3.910900 3.608539 5.634706 13.003860 17 C 5.289931 4.541461 4.604031 6.679733 13.802666 18 C 5.985854 4.762808 5.094054 6.930146 13.790430 19 C 5.959921 4.300340 4.660023 6.212004 13.007382 20 C 5.277353 3.566339 3.633324 5.094586 12.194056 21 C 5.812115 4.647961 3.792063 2.385617 9.960295 22 C 6.766521 5.871182 4.855325 1.346601 8.930372 23 C 8.474116 7.997581 6.813038 2.311888 7.791175 24 C 8.891037 8.053207 7.006687 1.342796 6.876299 25 C 10.314984 9.364126 8.372532 2.445663 5.400899 26 C 11.301969 10.525331 9.453943 3.727927 4.841867 27 C 12.624065 11.751318 10.724770 4.873429 3.516115 28 C 13.044734 11.945335 11.034675 5.078872 2.596670 29 C 12.206375 10.941237 10.129453 4.232336 3.517640 30 C 10.836651 9.617875 8.777080 2.844691 4.841954 31 C 14.450763 13.299506 12.419387 6.480125 1.163852 32 H 2.156318 2.102859 3.136282 9.010136 16.500682 33 H 2.153102 3.245085 2.137829 6.586306 14.014195 34 H 4.378970 4.266434 3.732448 5.833900 13.224900 35 H 6.815823 5.654599 6.099712 7.864263 14.481150 36 H 6.325140 4.809894 4.209407 2.559914 9.755840 37 H 9.186460 8.891352 7.655780 3.347051 7.723388 38 H 11.140357 10.578825 9.423238 4.085181 5.639627 39 H 13.412702 12.650042 11.576011 5.835050 3.499062 40 H 12.710673 11.291196 10.584927 4.869976 3.500679 41 H 10.257026 8.883038 8.147736 2.485557 5.658081 42 H 4.219178 2.510050 2.057287 4.773466 11.993536 43 H 3.989974 3.242918 2.081239 4.524616 11.798288 11 12 13 14 15 11 C 0.000000 12 C 2.097763 0.000000 13 C 3.487091 2.533227 0.000000 14 C 4.367922 3.299665 1.559807 0.000000 15 C 4.253201 3.831713 2.578947 1.571164 0.000000 16 C 4.427630 4.044561 3.617038 2.578120 1.401537 17 C 4.944700 5.056914 4.761526 3.850156 2.403330 18 C 5.339846 5.808579 5.142557 4.382308 2.811191 19 C 5.168015 5.642867 4.467808 3.878473 2.437611 20 C 4.617894 4.717387 3.187399 2.598206 1.398739 21 C 5.723378 4.672038 2.499464 1.485830 2.456010 22 C 6.868146 5.530016 3.559084 2.580548 3.656734 23 C 8.848836 7.175228 5.622049 4.757447 5.902746 24 C 9.058303 7.611124 5.671536 4.815425 5.817155 25 C 10.424271 9.037728 6.993198 6.188049 7.096480 26 C 11.525769 9.999121 8.112330 7.325306 8.308733 27 C 12.795539 11.324844 9.351046 8.588317 9.508699 28 C 13.072408 11.775764 9.616279 8.875465 9.664719 29 C 12.118328 10.978004 8.698354 7.968587 8.650064 30 C 10.773616 9.607404 7.355154 6.592397 7.316340 31 C 14.448572 13.185740 10.991480 10.272941 11.021646 32 H 1.081484 3.141199 4.475210 5.327157 5.010163 33 H 3.157127 1.079709 2.863024 3.405574 4.219481 34 H 4.568534 3.818881 3.855192 2.805847 2.181653 35 H 6.124381 6.763909 6.215635 5.467652 3.896697 36 H 6.010586 5.286373 2.908441 2.197134 2.686523 37 H 9.669679 7.888579 6.533167 5.705088 6.867430 38 H 11.490895 9.827857 8.154033 7.371202 8.445441 39 H 13.655328 12.102044 10.228218 9.473954 10.438724 40 H 12.514564 11.523289 9.152770 8.461586 9.020235 41 H 10.082084 9.077999 6.728245 5.984645 6.583082 42 H 3.759239 3.343747 1.087076 2.183725 2.840194 43 H 4.117986 2.776948 1.092144 2.162238 3.509398 16 17 18 19 20 16 C 0.000000 17 C 1.390038 0.000000 18 C 2.440694 1.398517 0.000000 19 C 2.808058 2.398088 1.387844 0.000000 20 C 2.397974 2.724894 2.376246 1.370883 0.000000 21 C 3.578008 4.712652 5.019906 4.307064 3.025231 22 C 4.544209 5.718576 6.144430 5.537360 4.329056 23 C 6.512294 7.712602 8.315437 7.864636 6.715894 24 C 6.616059 7.708067 8.081797 7.464098 6.357150 25 C 7.926508 8.930746 9.185801 8.505559 7.475460 26 C 9.051030 10.092635 10.441131 9.829455 8.789626 27 C 10.280970 11.260635 11.519377 10.862728 9.878796 28 C 10.522601 11.400993 11.490287 10.739775 9.837951 29 C 9.578637 10.392080 10.367186 9.546462 8.687783 30 C 8.249388 9.119043 9.161364 8.360113 7.433664 31 C 11.885695 12.716810 12.745489 11.974586 11.124861 32 H 5.087992 5.352196 5.603591 5.501524 5.183879 33 H 4.366876 5.521568 6.420116 6.304780 5.293916 34 H 1.082582 2.133531 3.405792 3.889301 3.399830 35 H 3.404999 2.141951 1.089478 2.180226 3.383177 36 H 3.964128 4.878269 4.876600 3.928927 2.712112 37 H 7.375233 8.582969 9.263318 8.881074 7.745786 38 H 9.092855 10.202634 10.687871 10.164989 9.082467 39 H 11.160483 12.164974 12.484194 11.869751 10.873944 40 H 9.993177 10.709159 10.545079 9.660248 8.893213 41 H 7.585916 8.386302 8.315262 7.441705 6.555960 42 H 4.076213 5.031730 5.115585 4.193946 2.942384 43 H 4.483305 5.720335 6.183731 5.514551 4.197448 21 22 23 24 25 21 C 0.000000 22 C 1.382513 0.000000 23 C 3.806584 2.439188 0.000000 24 C 3.540880 2.236357 1.408206 0.000000 25 C 4.822644 3.621707 2.562061 1.475616 0.000000 26 C 6.044029 4.749676 3.027421 2.514860 1.405292 27 C 7.245858 6.010448 4.415457 3.787380 2.428220 28 C 7.443579 6.358556 5.233902 4.279660 2.804229 29 C 6.496043 5.572257 4.985902 3.768902 2.428414 30 C 5.126792 4.185171 3.809116 2.487916 1.406046 31 C 8.826587 7.775636 6.641178 5.712458 4.237047 32 H 6.657407 7.855122 9.893562 10.059250 11.406450 33 H 4.674560 5.284181 6.614514 7.223944 8.670358 34 H 3.901057 4.643802 6.317746 6.649469 8.023566 35 H 6.058146 7.144757 9.268080 9.002560 10.047846 36 H 1.084071 2.088363 4.471989 3.878748 4.940083 37 H 4.853340 3.501933 1.080799 2.240263 2.945678 38 H 6.226615 4.864024 2.719594 2.752304 2.170002 39 H 8.179581 6.897708 5.066626 4.661991 3.410744 40 H 6.976299 6.212896 5.931131 4.636151 3.411558 41 H 4.499855 3.798877 4.086489 2.679730 2.153074 42 H 2.704444 3.886947 6.097547 5.904997 7.100843 43 H 2.758631 3.453322 5.180893 5.352671 6.667995 26 27 28 29 30 26 C 0.000000 27 C 1.388853 0.000000 28 C 2.417013 1.405024 0.000000 29 C 2.797607 2.434080 1.405863 0.000000 30 C 2.422854 2.797004 2.416561 1.387835 0.000000 31 C 3.726454 2.457371 1.432818 2.458940 3.726484 32 H 12.538851 13.792874 14.022479 13.025483 11.694472 33 H 9.517891 10.871439 11.438095 10.750513 9.381192 34 H 9.033673 10.318292 10.699599 9.868590 8.519787 35 H 11.300237 12.334479 12.253080 11.112673 9.959642 36 H 6.271439 7.347204 7.339170 6.243340 4.940360 37 H 2.888946 4.225254 5.278751 5.316995 4.326762 38 H 1.083900 2.131039 3.391076 3.881375 3.413334 39 H 2.149271 1.083963 2.161390 3.416147 3.880959 40 H 3.881741 3.415913 2.161869 1.084144 2.149187 41 H 3.401976 3.880179 3.400882 2.146315 1.083213 42 H 8.306283 9.458962 9.572758 8.552065 7.262892 43 H 7.678796 8.930948 9.293137 8.482696 7.156019 31 32 33 34 35 31 C 0.000000 32 H 15.385126 0.000000 33 H 12.858532 4.171934 0.000000 34 H 12.089340 5.299571 3.919702 0.000000 35 H 13.466282 6.242151 7.399842 4.269888 0.000000 36 H 8.659839 6.851804 5.457482 4.524255 5.862432 37 H 6.613317 10.729354 7.222678 7.073479 10.201881 38 H 4.586481 12.532675 9.243578 8.947382 11.574631 39 H 2.679819 14.671281 11.582882 11.129872 13.301122 40 H 2.681400 13.372602 11.382416 10.383039 11.233224 41 H 4.602392 10.957887 8.963349 7.969977 9.098957 42 H 10.898538 4.603178 3.842802 4.548492 6.151100 43 H 10.670045 5.145186 2.775281 4.544021 7.264860 36 37 38 39 40 36 H 0.000000 37 H 5.550002 0.000000 38 H 6.626048 2.215704 0.000000 39 H 8.347236 4.664848 2.452032 0.000000 40 H 6.566375 6.341972 4.965476 4.311317 0.000000 41 H 4.134216 4.813793 4.308245 4.964140 2.477583 42 H 2.689471 7.071069 8.478430 10.389744 8.890373 43 H 3.310275 6.011239 7.641535 9.750831 9.015420 41 42 43 41 H 0.000000 42 H 6.529187 0.000000 43 H 6.650705 1.781550 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099521 0.0578082 0.0546198 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6703774920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000405 -0.000220 0.000131 Rot= 1.000000 0.000004 -0.000001 -0.000015 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2607 1223. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2849 1269. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116951 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004649 0.000001251 -0.000003331 2 9 -0.000001622 0.000001335 -0.000000298 3 9 0.000000605 0.000002103 -0.000000754 4 8 -0.000003444 0.000005096 -0.000000387 5 1 0.000002599 0.000001286 0.000000945 6 7 0.000004326 0.000001926 0.000002650 7 7 0.000010586 -0.000001482 0.000002607 8 7 -0.000006250 -0.000000217 -0.000000531 9 7 -0.000002394 -0.000000850 -0.000001827 10 7 0.000001589 -0.000000030 0.000002871 11 6 -0.000011354 -0.000001449 -0.000007282 12 6 -0.000000340 -0.000001716 0.000000153 13 6 0.000000626 -0.000002487 -0.000001821 14 6 0.000003668 -0.000006178 0.000002138 15 6 -0.000004618 0.000005589 -0.000004611 16 6 -0.000000543 0.000000674 0.000000702 17 6 0.000000982 -0.000001271 0.000001182 18 6 0.000000307 0.000005942 0.000000771 19 6 0.000001557 -0.000000140 0.000000597 20 6 -0.000001049 -0.000001092 0.000001604 21 6 -0.000001368 0.000002139 0.000000616 22 6 0.000001269 -0.000001349 0.000000431 23 6 0.000003633 0.000001611 0.000005140 24 6 -0.000002100 -0.000003369 -0.000003090 25 6 0.000000248 -0.000001007 0.000000718 26 6 -0.000001239 -0.000001131 0.000000134 27 6 0.000000602 -0.000002640 0.000001205 28 6 0.000000753 0.000000681 0.000002464 29 6 0.000001298 0.000000404 0.000000053 30 6 0.000002865 0.000000524 0.000001247 31 6 0.000001875 -0.000001879 -0.000003757 32 1 -0.000000684 0.000000103 0.000000109 33 1 -0.000001217 0.000000142 -0.000001316 34 1 -0.000000252 0.000001883 0.000001082 35 1 0.000001374 0.000001494 0.000001426 36 1 0.000001346 -0.000001565 -0.000000009 37 1 0.000000433 0.000000043 -0.000001387 38 1 -0.000001605 0.000001148 0.000000247 39 1 0.000000317 -0.000000009 -0.000000698 40 1 0.000002164 -0.000001091 0.000000414 41 1 0.000001127 -0.000000689 0.000000706 42 1 -0.000000225 -0.000003056 0.000000118 43 1 -0.000001200 -0.000000674 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011354 RMS 0.000002576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006728 RMS 0.000001507 Search for a local minimum. Step number 14 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -6.15D-09 DEPred=-5.28D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.91D-04 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00192 0.00240 0.00799 0.00951 0.01089 Eigenvalues --- 0.01169 0.01460 0.01493 0.01611 0.01730 Eigenvalues --- 0.01740 0.01760 0.01938 0.02012 0.02018 Eigenvalues --- 0.02019 0.02079 0.02085 0.02102 0.02127 Eigenvalues --- 0.02129 0.02145 0.02160 0.02165 0.02200 Eigenvalues --- 0.02233 0.02245 0.02310 0.02341 0.02409 Eigenvalues --- 0.02446 0.02453 0.03307 0.03748 0.04540 Eigenvalues --- 0.05490 0.06011 0.06628 0.07000 0.07694 Eigenvalues --- 0.07976 0.08251 0.09407 0.12184 0.12920 Eigenvalues --- 0.15737 0.15758 0.15949 0.15999 0.16000 Eigenvalues --- 0.16003 0.16006 0.16009 0.16077 0.16240 Eigenvalues --- 0.16284 0.17859 0.20144 0.21312 0.22032 Eigenvalues --- 0.22437 0.23006 0.23125 0.23641 0.23754 Eigenvalues --- 0.23894 0.24050 0.24349 0.24793 0.24956 Eigenvalues --- 0.25010 0.25077 0.25147 0.25773 0.25876 Eigenvalues --- 0.26531 0.27416 0.31162 0.32832 0.33634 Eigenvalues --- 0.34369 0.34758 0.35002 0.35092 0.35306 Eigenvalues --- 0.35368 0.35394 0.35525 0.35564 0.35693 Eigenvalues --- 0.35882 0.35952 0.36128 0.38015 0.38694 Eigenvalues --- 0.39002 0.39580 0.40867 0.41201 0.41914 Eigenvalues --- 0.42521 0.43548 0.44479 0.44747 0.45002 Eigenvalues --- 0.45364 0.45877 0.46138 0.46192 0.47723 Eigenvalues --- 0.48244 0.49648 0.50530 0.50720 0.52347 Eigenvalues --- 0.52555 0.53269 0.54539 0.54712 0.57231 Eigenvalues --- 0.58863 0.64905 1.26039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.87750896D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091994 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38119 -0.00000 -0.00005 -0.00001 -0.00006 3.38113 R2 3.20186 0.00000 0.00004 -0.00001 0.00003 3.20189 R3 2.56469 0.00000 0.00000 0.00000 0.00001 2.56470 R4 2.61721 0.00000 -0.00006 -0.00000 -0.00006 2.61715 R5 1.83164 -0.00000 0.00003 -0.00001 0.00002 1.83166 R6 2.68166 -0.00001 -0.00003 -0.00001 -0.00003 2.68163 R7 2.57933 -0.00000 -0.00002 0.00000 -0.00001 2.57931 R8 2.50286 0.00000 0.00000 0.00001 0.00001 2.50287 R9 2.57739 0.00000 -0.00001 0.00000 -0.00001 2.57738 R10 2.50219 0.00000 0.00001 -0.00000 0.00001 2.50220 R11 2.55485 -0.00000 0.00000 -0.00001 -0.00000 2.55485 R12 2.73963 0.00000 0.00000 0.00000 0.00001 2.73963 R13 2.54471 -0.00000 0.00001 0.00000 0.00001 2.54471 R14 2.53752 0.00000 0.00001 -0.00000 0.00001 2.53752 R15 2.19936 0.00000 -0.00001 0.00000 -0.00001 2.19936 R16 2.04371 -0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04036 R18 2.94761 0.00000 0.00001 0.00000 0.00001 2.94762 R19 2.05428 -0.00000 0.00001 -0.00000 0.00000 2.05428 R20 2.06385 -0.00000 0.00001 -0.00000 0.00001 2.06386 R21 2.96907 0.00001 0.00005 -0.00001 0.00004 2.96911 R22 2.80781 0.00000 -0.00003 0.00000 -0.00003 2.80778 R23 2.64852 -0.00000 0.00002 -0.00000 0.00002 2.64854 R24 2.64323 -0.00000 -0.00001 0.00000 -0.00001 2.64322 R25 2.62679 -0.00000 -0.00000 0.00000 -0.00000 2.62679 R26 2.04578 -0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64281 0.00000 -0.00001 -0.00000 -0.00001 2.64280 R28 2.62264 -0.00000 -0.00001 0.00001 -0.00001 2.62264 R29 2.05881 -0.00000 0.00000 -0.00000 0.00000 2.05882 R30 2.59059 -0.00000 0.00003 0.00001 0.00004 2.59063 R31 2.61257 0.00000 0.00002 0.00000 0.00002 2.61259 R32 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R33 2.66112 -0.00000 0.00001 0.00000 0.00002 2.66114 R34 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04242 R35 2.78851 0.00000 0.00000 -0.00000 0.00000 2.78851 R36 2.65562 0.00000 0.00001 -0.00000 0.00001 2.65563 R37 2.65704 0.00000 0.00001 -0.00000 0.00000 2.65705 R38 2.62455 0.00000 -0.00002 0.00001 -0.00001 2.62454 R39 2.04827 -0.00000 0.00000 -0.00000 0.00000 2.04827 R40 2.65511 0.00000 -0.00000 -0.00000 -0.00000 2.65511 R41 2.04839 -0.00000 0.00001 -0.00000 0.00001 2.04840 R42 2.65670 0.00000 -0.00001 -0.00000 -0.00001 2.65669 R43 2.70763 -0.00000 0.00001 -0.00000 0.00001 2.70765 R44 2.62263 -0.00000 -0.00000 0.00000 -0.00000 2.62263 R45 2.04873 -0.00000 0.00001 -0.00000 0.00001 2.04874 R46 2.04698 -0.00000 -0.00000 0.00000 -0.00000 2.04697 A1 1.55058 0.00000 0.00001 -0.00000 0.00001 1.55059 A2 1.90916 -0.00000 0.00001 -0.00001 0.00000 1.90916 A3 1.78921 0.00000 -0.00002 0.00001 -0.00001 1.78919 A4 1.78543 0.00000 -0.00002 0.00001 -0.00001 1.78541 A5 1.91150 -0.00000 0.00001 0.00000 0.00001 1.91151 A6 2.11310 0.00000 0.00001 0.00001 0.00002 2.11312 A7 2.25829 0.00000 -0.00002 -0.00001 -0.00003 2.25826 A8 1.96377 0.00000 0.00001 -0.00000 0.00000 1.96377 A9 2.01100 -0.00000 0.00003 -0.00001 0.00002 2.01102 A10 2.15046 0.00000 -0.00002 0.00001 -0.00001 2.15045 A11 2.12170 0.00000 -0.00001 0.00001 -0.00000 2.12169 A12 1.92763 -0.00000 0.00001 -0.00001 0.00000 1.92763 A13 2.21423 0.00000 -0.00004 0.00001 -0.00004 2.21420 A14 2.14132 0.00000 0.00004 0.00000 0.00004 2.14136 A15 1.96654 0.00000 0.00000 0.00000 0.00001 1.96654 A16 1.87660 -0.00000 0.00003 -0.00000 0.00002 1.87662 A17 1.90443 -0.00000 -0.00004 -0.00000 -0.00004 1.90439 A18 1.91799 -0.00000 0.00000 -0.00000 0.00000 1.91799 A19 1.88392 -0.00000 -0.00002 0.00001 -0.00001 1.88392 A20 1.91417 0.00000 0.00002 -0.00000 0.00002 1.91419 A21 1.83082 -0.00000 0.00006 -0.00002 0.00004 1.83087 A22 1.95349 0.00000 0.00001 0.00000 0.00002 1.95351 A23 1.95494 -0.00000 0.00003 -0.00002 0.00001 1.95495 A24 1.93576 0.00000 -0.00001 0.00002 0.00001 1.93577 A25 1.92476 0.00000 -0.00001 0.00002 0.00000 1.92476 A26 1.86541 -0.00000 -0.00008 -0.00000 -0.00008 1.86533 A27 2.09749 -0.00001 -0.00001 -0.00000 -0.00001 2.09748 A28 2.12836 0.00001 -0.00002 0.00001 -0.00001 2.12835 A29 2.05626 0.00000 0.00003 -0.00001 0.00002 2.05628 A30 2.07415 0.00000 -0.00004 0.00001 -0.00003 2.07412 A31 2.13524 -0.00000 0.00007 0.00001 0.00007 2.13531 A32 2.07264 0.00000 -0.00004 -0.00001 -0.00005 2.07259 A33 2.06245 0.00000 -0.00001 0.00000 -0.00001 2.06244 A34 2.08784 0.00000 -0.00002 0.00001 -0.00002 2.08783 A35 2.13192 -0.00000 0.00003 -0.00000 0.00002 2.13194 A36 2.07309 -0.00000 -0.00001 0.00001 -0.00001 2.07308 A37 2.06489 0.00000 0.00004 -0.00001 0.00003 2.06493 A38 2.14411 0.00000 -0.00003 0.00000 -0.00003 2.14408 A39 2.07584 0.00000 0.00002 -0.00001 0.00001 2.07585 A40 2.04535 0.00000 0.00002 -0.00000 0.00002 2.04537 A41 2.08497 -0.00000 0.00001 -0.00001 0.00000 2.08498 A42 2.15219 -0.00000 -0.00003 0.00001 -0.00002 2.15217 A43 2.23737 -0.00000 0.00001 -0.00000 0.00000 2.23738 A44 2.03577 0.00000 0.00002 0.00000 0.00003 2.03579 A45 2.01004 0.00000 -0.00003 -0.00000 -0.00003 2.01002 A46 1.96153 -0.00000 0.00000 0.00000 0.00001 1.96154 A47 2.19340 -0.00000 0.00001 0.00000 0.00001 2.19342 A48 2.12721 0.00000 -0.00002 0.00000 -0.00002 2.12719 A49 1.95324 -0.00000 -0.00002 0.00000 -0.00002 1.95323 A50 2.09859 -0.00000 -0.00000 -0.00001 -0.00002 2.09857 A51 2.23133 0.00000 0.00002 0.00001 0.00003 2.23137 A52 1.99560 -0.00000 -0.00000 -0.00001 -0.00001 1.99560 A53 2.10002 -0.00000 -0.00002 -0.00001 -0.00002 2.10000 A54 2.18753 0.00000 0.00002 0.00001 0.00003 2.18756 A55 2.12206 0.00000 0.00000 0.00001 0.00001 2.12207 A56 2.08345 -0.00000 0.00001 -0.00000 0.00001 2.08345 A57 2.07768 -0.00000 -0.00001 -0.00000 -0.00001 2.07766 A58 2.10649 0.00000 0.00001 0.00000 0.00001 2.10650 A59 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10811 A60 2.06858 -0.00000 -0.00001 -0.00000 -0.00001 2.06857 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.09824 0.00000 -0.00000 0.00000 -0.00000 2.09824 A63 2.09422 0.00000 -0.00000 -0.00000 -0.00000 2.09422 A64 2.09408 -0.00000 -0.00000 -0.00000 -0.00001 2.09408 A65 2.09396 -0.00000 0.00001 0.00000 0.00001 2.09396 A66 2.09515 0.00000 -0.00000 0.00000 -0.00000 2.09514 A67 2.09029 0.00000 0.00001 0.00000 0.00001 2.09030 A68 2.09352 0.00000 -0.00000 -0.00000 -0.00000 2.09352 A69 2.09937 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A70 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A71 2.08019 -0.00000 0.00001 -0.00000 0.00000 2.08019 A72 2.09590 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A73 3.14183 -0.00000 0.00001 -0.00001 0.00001 3.14183 A74 3.14138 0.00000 0.00001 -0.00012 -0.00011 3.14126 D1 -0.00667 -0.00000 0.00017 -0.00027 -0.00010 -0.00677 D2 3.08645 -0.00000 0.00013 -0.00016 -0.00003 3.08643 D3 0.00137 0.00000 -0.00016 0.00029 0.00014 0.00151 D4 3.13692 0.00000 0.00005 0.00011 0.00016 3.13708 D5 -2.91176 -0.00000 0.00013 0.00009 0.00022 -2.91154 D6 -0.81131 0.00000 0.00017 0.00010 0.00027 -0.81105 D7 1.28347 -0.00000 0.00009 0.00009 0.00018 1.28366 D8 0.00205 0.00000 -0.00018 0.00028 0.00010 0.00215 D9 3.13632 -0.00000 0.00004 -0.00005 -0.00001 3.13630 D10 -0.00403 -0.00000 0.00004 -0.00008 -0.00005 -0.00408 D11 3.13765 -0.00000 0.00007 -0.00010 -0.00003 3.13763 D12 -0.00323 0.00000 -0.00021 0.00027 0.00007 -0.00316 D13 -3.12098 0.00000 -0.00007 0.00022 0.00015 -3.12083 D14 0.00071 -0.00001 0.00024 -0.00035 -0.00010 0.00061 D15 -3.13368 -0.00000 0.00002 -0.00002 0.00000 -3.13368 D16 0.00481 -0.00000 0.00011 -0.00012 -0.00001 0.00480 D17 -3.13687 -0.00000 0.00008 -0.00011 -0.00003 -3.13690 D18 3.11998 -0.00000 -0.00003 -0.00006 -0.00010 3.11988 D19 -0.02170 -0.00000 -0.00007 -0.00005 -0.00012 -0.02182 D20 1.78951 0.00000 -0.00025 -0.00006 -0.00032 1.78920 D21 -0.32650 0.00000 -0.00027 -0.00006 -0.00034 -0.32683 D22 -2.40145 0.00000 -0.00029 -0.00005 -0.00035 -2.40180 D23 -1.32300 -0.00000 -0.00009 -0.00013 -0.00022 -1.32322 D24 2.84417 -0.00000 -0.00011 -0.00013 -0.00024 2.84393 D25 0.76922 -0.00000 -0.00013 -0.00012 -0.00025 0.76897 D26 0.01034 0.00000 -0.00014 0.00017 0.00004 0.01038 D27 -3.08488 0.00000 -0.00010 0.00006 -0.00004 -3.08492 D28 -0.00948 0.00000 0.00002 0.00006 0.00007 -0.00941 D29 3.14060 -0.00000 0.00004 -0.00004 -0.00000 3.14060 D30 1.12970 0.00000 -0.00016 0.00018 0.00002 1.12972 D31 -0.98247 0.00000 -0.00021 0.00018 -0.00003 -0.98250 D32 -3.04548 -0.00000 -0.00010 0.00016 0.00006 -3.04542 D33 -3.06122 0.00000 -0.00012 0.00018 0.00006 -3.06116 D34 1.10980 0.00000 -0.00017 0.00018 0.00001 1.10980 D35 -0.95322 -0.00000 -0.00006 0.00016 0.00010 -0.95312 D36 -0.97432 0.00000 -0.00011 0.00018 0.00007 -0.97425 D37 -3.08649 0.00000 -0.00015 0.00018 0.00002 -3.08647 D38 1.13368 -0.00000 -0.00004 0.00016 0.00011 1.13379 D39 -0.03810 -0.00000 0.00003 -0.00003 -0.00000 -0.03810 D40 -3.12878 -0.00000 -0.00004 -0.00002 -0.00006 -3.12884 D41 2.00003 -0.00000 0.00011 -0.00004 0.00007 2.00010 D42 -1.09065 -0.00000 0.00004 -0.00003 0.00001 -1.09064 D43 -2.18448 0.00000 0.00004 -0.00001 0.00003 -2.18445 D44 1.00803 0.00000 -0.00003 -0.00000 -0.00003 1.00799 D45 0.12667 -0.00000 -0.00016 -0.00019 -0.00035 0.12632 D46 -3.01593 -0.00000 -0.00006 -0.00014 -0.00020 -3.01613 D47 -1.90532 -0.00000 -0.00024 -0.00017 -0.00041 -1.90573 D48 1.23527 0.00000 -0.00015 -0.00012 -0.00027 1.23500 D49 2.27215 -0.00000 -0.00017 -0.00020 -0.00037 2.27178 D50 -0.87044 -0.00000 -0.00008 -0.00015 -0.00023 -0.87067 D51 -3.11195 -0.00000 -0.00004 -0.00001 -0.00005 -3.11200 D52 -0.02275 0.00000 -0.00015 -0.00001 -0.00015 -0.02290 D53 -0.01920 0.00000 0.00002 -0.00002 0.00000 -0.01920 D54 3.07000 0.00000 -0.00008 -0.00001 -0.00010 3.06990 D55 0.04898 0.00000 -0.00001 0.00006 0.00005 0.04903 D56 -3.13214 -0.00000 0.00010 -0.00000 0.00010 -3.13204 D57 -3.04285 0.00000 -0.00008 0.00007 -0.00000 -3.04286 D58 0.05922 -0.00000 0.00003 0.00001 0.00004 0.05926 D59 -3.14035 0.00000 0.00006 -0.00003 0.00002 -3.14033 D60 -0.04655 -0.00000 -0.00004 0.00001 -0.00003 -0.04658 D61 0.05173 0.00000 0.00015 -0.00004 0.00012 0.05185 D62 -3.13765 0.00000 0.00006 0.00001 0.00006 -3.13759 D63 -3.11554 -0.00000 -0.00009 0.00005 -0.00004 -3.11559 D64 0.07470 -0.00000 -0.00001 0.00003 0.00002 0.07472 D65 0.07451 -0.00000 0.00001 0.00001 0.00001 0.07452 D66 -3.01843 -0.00000 0.00009 -0.00001 0.00008 -3.01836 D67 -0.03476 -0.00000 0.00005 -0.00002 0.00003 -0.03473 D68 3.05584 -0.00000 -0.00004 0.00000 -0.00003 3.05581 D69 3.06943 -0.00000 0.00004 -0.00006 -0.00001 3.06942 D70 -0.03178 0.00000 -0.00007 0.00001 -0.00006 -0.03184 D71 0.06493 -0.00000 0.00023 -0.00007 0.00017 0.06510 D72 -3.12944 0.00000 0.00019 0.00006 0.00025 -3.12919 D73 -3.07567 -0.00000 0.00014 -0.00011 0.00003 -3.07565 D74 0.01314 0.00000 0.00010 0.00001 0.00011 0.01325 D75 0.00423 -0.00000 0.00012 -0.00027 -0.00015 0.00408 D76 3.13684 -0.00000 0.00010 -0.00017 -0.00007 3.13677 D77 -3.13074 -0.00000 -0.00010 -0.00007 -0.00018 -3.13092 D78 0.00187 -0.00000 -0.00013 0.00003 -0.00010 0.00177 D79 -3.08770 -0.00000 -0.00084 -0.00035 -0.00120 -3.08890 D80 0.05391 -0.00000 -0.00081 -0.00035 -0.00116 0.05275 D81 0.06337 -0.00000 -0.00082 -0.00046 -0.00128 0.06209 D82 -3.07820 -0.00000 -0.00079 -0.00045 -0.00124 -3.07944 D83 -3.13938 -0.00000 0.00001 -0.00000 0.00000 -3.13937 D84 0.00677 -0.00000 -0.00006 -0.00003 -0.00009 0.00668 D85 0.00220 -0.00000 -0.00003 -0.00001 -0.00004 0.00216 D86 -3.13484 -0.00000 -0.00009 -0.00004 -0.00013 -3.13497 D87 3.13954 0.00000 -0.00001 0.00000 -0.00001 3.13953 D88 -0.00088 0.00000 -0.00002 0.00000 -0.00002 -0.00090 D89 -0.00204 0.00000 0.00002 0.00001 0.00003 -0.00200 D90 3.14073 0.00000 0.00002 0.00001 0.00002 3.14075 D91 -0.00074 0.00000 0.00001 0.00000 0.00001 -0.00073 D92 -3.14084 -0.00000 -0.00001 -0.00001 -0.00001 -3.14085 D93 3.13639 0.00000 0.00008 0.00003 0.00011 3.13650 D94 -0.00370 0.00000 0.00006 0.00002 0.00008 -0.00362 D95 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D96 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D97 3.13920 0.00000 0.00002 0.00001 0.00004 3.13924 D98 -0.00195 0.00000 0.00002 0.00001 0.00002 -0.00193 D99 0.00106 -0.00000 -0.00001 -0.00001 -0.00001 0.00105 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D102 0.00008 0.00000 0.00000 0.00000 0.00001 0.00009 D103 0.00042 -0.00000 -0.00001 -0.00000 -0.00001 0.00041 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.14063 -0.00000 -0.00001 -0.00001 -0.00002 -3.14065 D106 -0.00022 -0.00000 -0.00000 -0.00000 -0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005476 0.000006 NO RMS Displacement 0.000920 0.000004 NO Predicted change in Energy=-9.387562D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175141 5.333286 7.729351 2 9 0 -0.350753 7.449508 1.369993 3 9 0 2.904994 10.174057 4.808776 4 8 0 2.672259 5.922464 5.014277 5 1 0 1.723793 5.727617 4.970263 6 7 0 5.254978 6.050034 1.664872 7 7 0 4.960850 8.130198 2.526833 8 7 0 4.757578 7.179973 3.483885 9 7 0 1.854777 7.720023 8.754450 10 7 0 -0.052695 9.153426 15.998538 11 6 0 5.255033 7.399829 1.462281 12 6 0 4.934702 5.952195 2.946297 13 6 0 4.379100 7.547100 4.834348 14 6 0 2.860780 7.325358 5.114623 15 6 0 1.978677 8.111473 4.078985 16 6 0 1.170301 7.415156 3.170137 17 6 0 0.428508 8.137415 2.242619 18 6 0 0.420502 9.535759 2.222571 19 6 0 1.247479 10.221323 3.101328 20 6 0 2.012573 9.506728 3.986402 21 6 0 2.505326 7.839977 6.462386 22 6 0 2.170922 7.117257 7.592525 23 6 0 1.757687 5.491995 9.363800 24 6 0 1.629721 6.841624 9.744841 25 6 0 1.270870 7.316972 11.094921 26 6 0 1.090854 6.424830 12.165685 27 6 0 0.750592 6.892355 13.428435 28 6 0 0.584747 8.271273 13.640957 29 6 0 0.764355 9.172670 12.577160 30 6 0 1.104122 8.694964 11.319210 31 6 0 0.233176 8.757907 14.941946 32 1 0 5.483807 7.855683 0.508620 33 1 0 4.821074 5.043339 3.517998 34 1 0 1.139205 6.333649 3.133218 35 1 0 -0.270887 10.038885 1.547435 36 1 0 2.505679 8.916840 6.587209 37 1 0 1.617049 4.613479 9.977446 38 1 0 1.218306 5.357555 12.025972 39 1 0 0.614286 6.197405 14.249076 40 1 0 0.636729 10.236609 12.741841 41 1 0 1.243081 9.384799 10.495702 42 1 0 4.631260 8.595617 4.971336 43 1 0 4.944464 6.937393 5.542449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162401 0.000000 3 F 5.700484 5.463359 0.000000 4 O 2.822390 4.975066 4.262915 0.000000 5 H 2.823435 4.497843 4.603492 0.969273 0.000000 6 N 6.839374 5.785301 5.693341 4.231457 4.847559 7 N 6.530628 5.478572 3.689333 4.037217 4.713945 8 N 5.301248 5.535001 3.761907 2.876106 3.677296 9 N 2.617246 7.711534 4.763778 4.229466 4.278658 10 N 9.377428 14.730462 11.618966 11.769387 11.683960 11 C 7.282343 5.606766 4.941464 4.633574 5.250893 12 C 5.556603 5.715131 5.041098 3.065302 3.802211 13 C 4.259044 5.863685 3.012399 2.363286 3.221746 14 C 3.357865 4.934736 2.865412 1.419056 1.966304 15 C 4.591524 3.633605 2.375903 2.479433 2.557754 16 C 5.111783 2.356970 3.647716 2.807999 2.528753 17 C 6.404537 1.357181 4.106830 4.197918 3.863279 18 C 7.145920 2.382051 3.642606 5.091162 4.873430 19 C 6.795003 3.637970 2.380120 4.916255 4.890111 20 C 5.608362 4.082042 1.384934 3.786642 3.915744 21 C 2.828025 5.851677 2.888268 2.408681 2.701720 22 C 1.789216 6.722288 4.199065 2.885521 3.001214 23 C 1.694366 8.495783 6.632214 4.465433 4.399981 24 C 2.575804 8.627276 6.090663 4.930515 4.903719 25 C 4.009959 9.860094 7.095697 6.393963 6.343708 26 C 4.695552 10.939615 8.454107 7.341379 7.256778 27 C 6.077795 12.121445 9.471512 8.685133 8.593277 28 C 6.790302 12.333979 9.327998 9.181188 9.107610 29 C 6.342905 11.393567 8.119908 8.449919 8.405582 30 C 5.033393 10.131868 6.914955 7.063850 7.035501 31 C 8.217103 13.647373 10.574744 10.608839 10.528013 32 H 8.333590 5.911771 5.524173 5.651821 6.210686 33 H 4.982021 6.095192 5.626877 2.762086 3.488618 34 H 4.816464 2.563997 4.546893 2.461241 2.020829 35 H 8.145048 2.596678 4.554211 6.134006 5.855043 36 H 3.775660 6.126305 2.214243 3.386466 3.660192 37 H 2.425596 9.273811 7.700259 5.240225 5.130749 38 H 4.401940 10.972152 8.839204 7.183103 7.083467 39 H 6.759421 12.975740 10.496683 9.465323 9.356713 40 H 7.178742 11.749978 8.251209 9.081325 9.050422 41 H 4.993615 9.463838 5.977123 6.639000 6.643533 42 H 4.927674 6.253295 2.344759 3.314404 4.083966 43 H 3.876190 6.760990 3.895345 2.544005 3.487646 6 7 8 9 10 6 N 0.000000 7 N 2.270808 0.000000 8 N 2.198404 1.363889 0.000000 9 N 8.038181 6.971309 6.041255 0.000000 10 N 15.596680 14.410742 13.551745 7.626920 0.000000 11 C 1.364914 1.324105 2.093485 8.052329 15.574012 12 C 1.324462 2.218181 1.351966 6.807774 14.334678 13 C 3.613025 2.450115 1.449752 4.665759 12.118590 14 C 4.388556 3.428516 2.505651 3.796860 11.414454 15 C 4.561976 3.361977 2.990674 4.693459 12.136221 16 C 4.562233 3.910677 3.608643 5.634359 13.003275 17 C 5.290158 4.541251 4.604159 6.679251 13.801780 18 C 5.986106 4.762661 5.094199 6.929609 13.789393 19 C 5.960127 4.300230 4.660145 6.211530 13.006494 20 C 5.277445 3.566163 3.633367 5.094261 12.193505 21 C 5.812111 4.647839 3.792060 2.385615 9.960261 22 C 6.766643 5.871201 4.855477 1.346604 8.930369 23 C 8.474429 7.997781 6.813371 2.311892 7.791233 24 C 8.891289 8.053353 7.006964 1.342799 6.876312 25 C 10.315235 9.364263 8.372800 2.445650 5.400912 26 C 11.302544 10.525808 9.454563 3.727953 4.841869 27 C 12.624596 11.751743 10.725332 4.873438 3.516126 28 C 13.044983 11.945457 11.034925 5.078859 2.596673 29 C 12.206334 10.941043 10.129380 4.232295 3.517636 30 C 10.836582 9.617651 8.776973 2.844642 4.841954 31 C 14.451013 13.299622 12.419632 6.480115 1.163849 32 H 2.156304 2.102861 3.136270 9.010104 16.500744 33 H 2.153087 3.245095 2.137850 6.586652 14.014646 34 H 4.379048 4.266177 3.732540 5.833723 13.224531 35 H 6.816151 5.654501 6.099891 7.863627 14.479849 36 H 6.325079 4.809712 4.209320 2.559879 9.755735 37 H 9.186790 8.891567 7.656119 3.347066 7.723516 38 H 11.141214 10.579595 9.424167 4.085243 5.639623 39 H 13.413423 12.650663 11.576772 5.835074 3.499077 40 H 12.710424 11.290766 10.584620 4.869921 3.500667 41 H 10.256682 8.882494 8.147301 2.485479 5.658072 42 H 4.219209 2.510148 2.057308 4.773622 11.993738 43 H 3.989917 3.242992 2.081216 4.525000 11.798821 11 12 13 14 15 11 C 0.000000 12 C 2.097751 0.000000 13 C 3.487089 2.533210 0.000000 14 C 4.367791 3.299752 1.559814 0.000000 15 C 4.253010 3.831912 2.578977 1.571187 0.000000 16 C 4.427420 4.044883 3.617099 2.578140 1.401547 17 C 4.944523 5.057285 4.761587 3.850168 2.403318 18 C 5.339750 5.808933 5.142630 4.382327 2.811187 19 C 5.167959 5.643146 4.467872 3.878494 2.437608 20 C 4.617765 4.717558 3.187413 2.598213 1.398734 21 C 5.723258 4.672095 2.499463 1.485815 2.455946 22 C 6.868151 5.530216 3.559264 2.580545 3.656554 23 C 8.849026 7.175622 5.622384 4.757472 5.902522 24 C 9.058438 7.611451 5.671836 4.815436 5.816890 25 C 10.424403 9.038050 6.993484 6.188041 7.096166 26 C 11.526226 9.999783 8.112987 7.325371 8.308292 27 C 12.795951 11.325453 9.351636 8.588356 9.508241 28 C 13.072534 11.776077 9.616543 8.875441 9.664361 29 C 12.118156 10.978013 8.698276 7.968502 8.649838 30 C 10.773416 9.607382 7.355033 6.592311 7.316158 31 C 14.448695 13.186051 10.991736 10.272914 11.021278 32 H 1.081485 3.141186 4.475212 5.326986 5.009878 33 H 3.157109 1.079710 2.863030 3.405815 4.219878 34 H 4.568239 3.819194 3.855285 2.805935 2.181707 35 H 6.124350 6.764318 6.215720 5.467668 3.896691 36 H 6.010421 5.286351 2.908335 2.197140 2.686547 37 H 9.669887 7.888982 6.533492 5.705103 6.867210 38 H 11.491633 9.828820 8.155010 7.371344 8.444929 39 H 13.655932 12.102848 10.229007 9.474029 10.438197 40 H 12.514173 11.523083 9.152444 8.461456 9.020094 41 H 10.081595 9.077684 6.727754 5.984501 6.583062 42 H 3.759318 3.343731 1.087077 2.183733 2.840226 43 H 4.118019 2.776818 1.092148 2.162242 3.509428 16 17 18 19 20 16 C 0.000000 17 C 1.390038 0.000000 18 C 2.440704 1.398511 0.000000 19 C 2.808071 2.398076 1.387841 0.000000 20 C 2.397996 2.724896 2.376264 1.370902 0.000000 21 C 3.577942 4.712544 5.019780 4.306936 3.025121 22 C 4.543952 5.718236 6.144064 5.537041 4.328830 23 C 6.511914 7.712080 8.314881 7.864186 6.715613 24 C 6.615644 7.707485 8.081159 7.463561 6.356806 25 C 7.926030 8.930058 9.185027 8.504900 7.475038 26 C 9.050246 10.091526 10.439960 9.828554 8.789103 27 C 10.280183 11.259502 11.518157 10.861771 9.878236 28 C 10.522066 11.400194 11.489362 10.738980 9.837452 29 C 9.578399 10.391693 10.366657 9.545914 8.687392 30 C 8.249223 9.118762 9.160956 8.359660 7.433325 31 C 11.885145 12.715977 12.744514 11.973747 11.124340 32 H 5.087639 5.351839 5.603333 5.501351 5.183665 33 H 4.367455 5.522186 6.420669 6.305213 5.294234 34 H 1.082584 2.133502 3.405777 3.889312 3.399871 35 H 3.405017 2.141967 1.089479 2.180207 3.383185 36 H 3.964173 4.878279 4.876585 3.928881 2.712069 37 H 7.374851 8.582442 9.262756 8.880625 7.745511 38 H 9.091856 10.201245 10.686466 10.163974 9.081915 39 H 11.159523 12.163599 12.482747 11.868661 10.873329 40 H 9.993138 10.709044 10.544808 9.659852 8.892884 41 H 7.586085 8.386469 8.315294 7.441543 6.555758 42 H 4.076278 5.031796 5.115668 4.194023 2.942404 43 H 4.483351 5.720384 6.183796 5.514615 4.197470 21 22 23 24 25 21 C 0.000000 22 C 1.382521 0.000000 23 C 3.806598 2.439191 0.000000 24 C 3.540890 2.236367 1.408214 0.000000 25 C 4.822633 3.621706 2.562092 1.475616 0.000000 26 C 6.044087 4.749715 3.027443 2.514872 1.405297 27 C 7.245890 6.010471 4.415485 3.787388 2.428225 28 C 7.443555 6.358555 5.233952 4.279671 2.804239 29 C 6.495961 5.572229 4.985957 3.768908 2.428417 30 C 5.126706 4.185140 3.809171 2.487923 1.406048 31 C 8.826562 7.775639 6.641237 5.712475 4.237063 32 H 6.657246 7.855075 9.893695 10.059328 11.406525 33 H 4.674751 5.284526 6.615061 7.224413 8.670820 34 H 3.901111 4.643695 6.317519 6.649226 8.023276 35 H 6.057994 7.144330 9.267410 9.001792 10.046906 36 H 1.084073 2.088354 4.471970 3.878720 4.940020 37 H 4.853347 3.501932 1.080801 2.240289 2.945754 38 H 6.226743 4.864101 2.719590 2.752323 2.170008 39 H 8.179646 6.897746 5.066645 4.662001 3.410751 40 H 6.976177 6.212854 5.931195 4.636158 3.411563 41 H 4.499707 3.798824 4.086557 2.679742 2.153078 42 H 2.704407 3.887087 6.097838 5.905258 7.101087 43 H 2.758684 3.453650 5.181452 5.353204 6.668532 26 27 28 29 30 26 C 0.000000 27 C 1.388846 0.000000 28 C 2.417007 1.405022 0.000000 29 C 2.797595 2.434070 1.405859 0.000000 30 C 2.422850 2.797001 2.416562 1.387834 0.000000 31 C 3.726457 2.457381 1.432825 2.458941 3.726489 32 H 12.539240 13.793221 14.022545 13.025258 11.694225 33 H 9.518695 10.872187 11.438546 10.750664 9.381312 34 H 9.033057 10.317687 10.699270 9.868566 8.519830 35 H 11.298804 12.332974 12.251932 11.112016 9.959135 36 H 6.271463 7.347193 7.339080 6.243170 4.940185 37 H 2.888990 4.225322 5.278865 5.317126 4.326886 38 H 1.083900 2.131025 3.391066 3.881363 3.413334 39 H 2.149268 1.083967 2.161391 3.416141 3.880960 40 H 3.881732 3.415906 2.161864 1.084147 2.149187 41 H 3.401975 3.880174 3.400878 2.146310 1.083212 42 H 8.306951 9.459556 9.572972 8.551871 7.262649 43 H 7.679862 8.931929 9.293664 8.482743 7.155994 31 32 33 34 35 31 C 0.000000 32 H 15.385188 0.000000 33 H 12.858981 4.171912 0.000000 34 H 12.089002 5.299120 3.920346 0.000000 35 H 13.465062 6.241956 7.400450 4.269876 0.000000 36 H 8.659743 6.851609 5.457575 4.524398 5.862391 37 H 6.613444 10.729509 7.223228 7.073243 10.201197 38 H 4.586477 12.533337 9.244690 8.946513 11.572912 39 H 2.679829 14.671818 11.583823 11.129078 13.299330 40 H 2.681395 13.372160 11.382358 10.383217 11.232879 41 H 4.602389 10.957361 8.963183 7.970349 9.098978 42 H 10.898740 4.603279 3.842772 4.548584 6.151192 43 H 10.670569 5.145249 2.775080 4.544106 7.264935 36 37 38 39 40 36 H 0.000000 37 H 5.549981 0.000000 38 H 6.626159 2.215650 0.000000 39 H 8.347269 4.664887 2.452015 0.000000 40 H 6.566145 6.342121 4.965468 4.311314 0.000000 41 H 4.133939 4.813931 4.308252 4.964139 2.477576 42 H 2.689298 7.071352 8.479456 10.390569 8.889875 43 H 3.310198 6.011777 7.643050 9.752095 9.015134 41 42 43 41 H 0.000000 42 H 6.528489 0.000000 43 H 6.650168 1.781565 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099394 0.0578099 0.0546223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6801384442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.001034 -0.000599 0.000351 Rot= 1.000000 0.000010 -0.000003 -0.000039 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2043 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 944 575. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116952 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004392 -0.000006941 0.000006076 2 9 0.000000765 0.000000855 -0.000000860 3 9 0.000011854 0.000010061 0.000006124 4 8 -0.000013714 -0.000001290 -0.000006169 5 1 0.000013146 0.000003383 0.000001132 6 7 -0.000006865 0.000001831 0.000007461 7 7 -0.000001420 -0.000005994 -0.000004769 8 7 -0.000005778 -0.000003777 0.000008711 9 7 0.000002423 -0.000003009 -0.000003712 10 7 0.000003776 0.000002709 0.000010856 11 6 0.000006746 0.000007929 -0.000010956 12 6 0.000001373 -0.000005632 -0.000005435 13 6 0.000001224 -0.000009553 -0.000002371 14 6 0.000010319 0.000006586 -0.000000867 15 6 -0.000003246 -0.000006879 -0.000001975 16 6 0.000002807 0.000010204 -0.000004348 17 6 -0.000006423 -0.000009940 -0.000002602 18 6 0.000001918 0.000015020 0.000005910 19 6 0.000010954 -0.000003275 0.000007228 20 6 -0.000022521 -0.000001206 -0.000015983 21 6 -0.000009308 -0.000000272 0.000010915 22 6 -0.000005681 0.000008962 0.000000368 23 6 -0.000004943 0.000008167 -0.000000483 24 6 0.000004631 -0.000007314 -0.000005727 25 6 -0.000000672 -0.000002565 0.000005689 26 6 0.000000352 -0.000003465 -0.000007184 27 6 -0.000000259 -0.000003665 0.000008232 28 6 0.000003128 0.000002108 0.000008241 29 6 0.000001047 0.000005770 -0.000000256 30 6 0.000002601 -0.000001981 -0.000000025 31 6 -0.000003128 -0.000006793 -0.000016847 32 1 -0.000000981 0.000000805 0.000000477 33 1 -0.000002088 0.000002427 0.000001894 34 1 0.000001292 0.000002559 0.000008349 35 1 0.000001438 -0.000002170 0.000000555 36 1 0.000001356 -0.000003406 -0.000002315 37 1 -0.000000306 0.000000460 -0.000002656 38 1 -0.000001953 0.000003094 0.000000942 39 1 0.000000662 0.000001602 -0.000002794 40 1 0.000002678 -0.000003247 -0.000000163 41 1 0.000001069 -0.000000862 0.000000419 42 1 0.000000048 -0.000004441 -0.000000272 43 1 -0.000002712 0.000003140 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022521 RMS 0.000006054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015288 RMS 0.000003454 Search for a local minimum. Step number 15 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.78D-09 DEPred=-9.39D-09 R= 8.29D-01 Trust test= 8.29D-01 RLast= 2.79D-03 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00120 0.00240 0.00801 0.00984 0.01092 Eigenvalues --- 0.01180 0.01464 0.01499 0.01620 0.01732 Eigenvalues --- 0.01746 0.01761 0.01946 0.02015 0.02018 Eigenvalues --- 0.02022 0.02083 0.02087 0.02127 0.02129 Eigenvalues --- 0.02132 0.02158 0.02165 0.02173 0.02202 Eigenvalues --- 0.02235 0.02258 0.02310 0.02365 0.02437 Eigenvalues --- 0.02446 0.02467 0.03565 0.04184 0.04656 Eigenvalues --- 0.05499 0.06297 0.06542 0.06953 0.07687 Eigenvalues --- 0.07839 0.08246 0.09414 0.12154 0.12962 Eigenvalues --- 0.15750 0.15796 0.15970 0.15999 0.16001 Eigenvalues --- 0.16003 0.16006 0.16009 0.16079 0.16264 Eigenvalues --- 0.16815 0.18002 0.20252 0.21616 0.22036 Eigenvalues --- 0.22427 0.23015 0.23198 0.23669 0.23743 Eigenvalues --- 0.23892 0.24055 0.24444 0.24825 0.24956 Eigenvalues --- 0.25018 0.25090 0.25207 0.25773 0.26271 Eigenvalues --- 0.26583 0.27497 0.31115 0.32869 0.33528 Eigenvalues --- 0.34354 0.34579 0.35011 0.35104 0.35261 Eigenvalues --- 0.35373 0.35394 0.35529 0.35567 0.35767 Eigenvalues --- 0.35893 0.35953 0.36195 0.36698 0.38815 Eigenvalues --- 0.38876 0.39746 0.40826 0.41256 0.41903 Eigenvalues --- 0.42515 0.43846 0.44667 0.44761 0.45280 Eigenvalues --- 0.45678 0.45943 0.46124 0.46308 0.47763 Eigenvalues --- 0.48324 0.49410 0.50468 0.50713 0.52237 Eigenvalues --- 0.52470 0.53297 0.54583 0.54782 0.58466 Eigenvalues --- 0.62641 0.66327 1.26946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.89630274D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55182 -0.55182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054717 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38113 0.00001 -0.00003 0.00002 -0.00001 3.38112 R2 3.20189 -0.00000 0.00002 -0.00002 -0.00000 3.20188 R3 2.56470 0.00000 0.00000 -0.00000 0.00000 2.56470 R4 2.61715 0.00002 -0.00003 0.00003 -0.00001 2.61714 R5 1.83166 -0.00001 0.00001 -0.00002 -0.00001 1.83165 R6 2.68163 -0.00000 -0.00002 0.00001 -0.00001 2.68162 R7 2.57931 0.00000 -0.00001 0.00001 0.00000 2.57932 R8 2.50287 -0.00000 0.00001 -0.00000 0.00000 2.50287 R9 2.57738 0.00001 -0.00001 0.00001 0.00000 2.57738 R10 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R11 2.55485 -0.00000 -0.00000 -0.00000 -0.00001 2.55484 R12 2.73963 -0.00000 0.00000 -0.00001 -0.00000 2.73963 R13 2.54471 -0.00000 0.00000 -0.00001 -0.00000 2.54471 R14 2.53752 0.00000 0.00000 -0.00000 0.00000 2.53752 R15 2.19936 0.00001 -0.00000 0.00001 0.00000 2.19936 R16 2.04371 -0.00000 0.00000 -0.00000 0.00000 2.04371 R17 2.04036 -0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.94762 -0.00000 0.00001 -0.00002 -0.00001 2.94761 R19 2.05428 -0.00000 0.00000 -0.00000 -0.00000 2.05428 R20 2.06386 -0.00000 0.00000 -0.00001 -0.00000 2.06386 R21 2.96911 0.00000 0.00002 -0.00002 0.00001 2.96912 R22 2.80778 0.00001 -0.00001 0.00002 0.00000 2.80778 R23 2.64854 -0.00001 0.00001 -0.00001 -0.00000 2.64854 R24 2.64322 0.00000 -0.00001 0.00001 0.00000 2.64323 R25 2.62679 -0.00000 -0.00000 -0.00000 -0.00000 2.62679 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64280 0.00001 -0.00001 0.00001 0.00000 2.64280 R28 2.62264 0.00000 -0.00000 0.00001 0.00000 2.62264 R29 2.05882 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R30 2.59063 -0.00001 0.00002 -0.00002 0.00000 2.59063 R31 2.61259 -0.00000 0.00001 -0.00001 0.00000 2.61259 R32 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R33 2.66114 -0.00001 0.00001 -0.00001 -0.00000 2.66114 R34 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R35 2.78851 0.00000 0.00000 0.00000 0.00000 2.78851 R36 2.65563 -0.00000 0.00000 -0.00001 -0.00000 2.65562 R37 2.65705 -0.00000 0.00000 -0.00001 -0.00000 2.65704 R38 2.62454 0.00000 -0.00001 0.00001 0.00000 2.62454 R39 2.04827 -0.00000 0.00000 -0.00001 -0.00001 2.04827 R40 2.65511 0.00000 -0.00000 0.00000 -0.00000 2.65511 R41 2.04840 -0.00000 0.00000 -0.00001 -0.00000 2.04840 R42 2.65669 0.00000 -0.00000 0.00000 -0.00000 2.65669 R43 2.70765 -0.00001 0.00001 -0.00001 -0.00000 2.70764 R44 2.62263 0.00000 -0.00000 0.00000 0.00000 2.62263 R45 2.04874 -0.00000 0.00000 -0.00001 -0.00000 2.04874 R46 2.04697 -0.00000 -0.00000 0.00000 -0.00000 2.04697 A1 1.55059 -0.00000 0.00001 -0.00001 0.00000 1.55059 A2 1.90916 0.00000 0.00000 -0.00000 -0.00000 1.90916 A3 1.78919 0.00001 -0.00001 0.00002 0.00001 1.78920 A4 1.78541 0.00001 -0.00001 0.00001 0.00000 1.78542 A5 1.91151 -0.00000 0.00000 -0.00000 0.00000 1.91151 A6 2.11312 0.00000 0.00001 -0.00000 0.00001 2.11313 A7 2.25826 0.00000 -0.00002 0.00000 -0.00001 2.25824 A8 1.96377 0.00000 0.00000 -0.00000 0.00000 1.96377 A9 2.01102 -0.00001 0.00001 -0.00002 -0.00001 2.01101 A10 2.15045 0.00001 -0.00001 0.00002 0.00001 2.15046 A11 2.12169 0.00000 -0.00000 0.00000 0.00000 2.12169 A12 1.92763 -0.00000 0.00000 -0.00001 -0.00001 1.92762 A13 2.21420 0.00000 -0.00002 0.00003 0.00001 2.21420 A14 2.14136 -0.00000 0.00002 -0.00002 0.00000 2.14136 A15 1.96654 -0.00000 0.00000 -0.00001 -0.00001 1.96654 A16 1.87662 -0.00000 0.00001 -0.00000 0.00001 1.87663 A17 1.90439 0.00000 -0.00002 0.00002 -0.00000 1.90438 A18 1.91799 0.00000 0.00000 0.00001 0.00001 1.91800 A19 1.88392 -0.00000 -0.00000 0.00000 -0.00000 1.88391 A20 1.91419 -0.00000 0.00001 -0.00001 -0.00000 1.91418 A21 1.83087 -0.00000 0.00002 -0.00004 -0.00002 1.83085 A22 1.95351 -0.00000 0.00001 -0.00001 -0.00000 1.95351 A23 1.95495 -0.00000 0.00001 -0.00001 0.00000 1.95495 A24 1.93577 0.00000 0.00000 0.00001 0.00002 1.93579 A25 1.92476 0.00000 0.00000 0.00003 0.00003 1.92479 A26 1.86533 0.00000 -0.00004 0.00002 -0.00003 1.86531 A27 2.09748 -0.00001 -0.00001 -0.00000 -0.00001 2.09747 A28 2.12835 0.00001 -0.00001 0.00001 0.00001 2.12836 A29 2.05628 -0.00000 0.00001 -0.00002 -0.00000 2.05628 A30 2.07412 0.00001 -0.00002 0.00002 0.00001 2.07413 A31 2.13531 -0.00001 0.00004 -0.00004 0.00000 2.13531 A32 2.07259 0.00001 -0.00003 0.00002 -0.00001 2.07258 A33 2.06244 0.00000 -0.00001 0.00001 0.00000 2.06244 A34 2.08783 0.00000 -0.00001 0.00002 0.00001 2.08783 A35 2.13194 -0.00001 0.00001 -0.00002 -0.00001 2.13193 A36 2.07308 0.00000 -0.00000 0.00001 0.00001 2.07309 A37 2.06493 -0.00000 0.00002 -0.00003 -0.00001 2.06492 A38 2.14408 0.00000 -0.00002 0.00002 0.00000 2.14409 A39 2.07585 -0.00000 0.00000 -0.00001 -0.00000 2.07585 A40 2.04537 0.00000 0.00001 -0.00001 0.00000 2.04537 A41 2.08498 -0.00001 0.00000 -0.00001 -0.00000 2.08497 A42 2.15217 0.00000 -0.00001 0.00001 0.00000 2.15217 A43 2.23738 -0.00000 0.00000 0.00001 0.00001 2.23738 A44 2.03579 -0.00000 0.00001 -0.00002 -0.00000 2.03579 A45 2.01002 0.00000 -0.00002 0.00001 -0.00000 2.01001 A46 1.96154 -0.00000 0.00000 -0.00000 0.00000 1.96154 A47 2.19342 0.00000 0.00001 -0.00000 0.00001 2.19342 A48 2.12719 0.00000 -0.00001 0.00000 -0.00001 2.12719 A49 1.95323 0.00000 -0.00001 0.00001 0.00000 1.95323 A50 2.09857 -0.00000 -0.00001 -0.00001 -0.00002 2.09855 A51 2.23137 0.00000 0.00002 0.00000 0.00002 2.23139 A52 1.99560 0.00000 -0.00000 0.00000 -0.00000 1.99559 A53 2.10000 0.00000 -0.00001 0.00000 -0.00001 2.09998 A54 2.18756 -0.00000 0.00002 -0.00000 0.00002 2.18758 A55 2.12207 0.00000 0.00001 0.00001 0.00001 2.12208 A56 2.08345 -0.00000 0.00000 -0.00001 -0.00001 2.08345 A57 2.07766 0.00000 -0.00001 0.00000 -0.00001 2.07766 A58 2.10650 -0.00000 0.00001 -0.00000 0.00000 2.10650 A59 2.10811 0.00000 0.00000 0.00000 0.00001 2.10811 A60 2.06857 -0.00000 -0.00001 -0.00000 -0.00001 2.06856 A61 2.09072 -0.00000 0.00000 -0.00000 0.00000 2.09073 A62 2.09824 0.00000 -0.00000 -0.00000 -0.00000 2.09824 A63 2.09422 0.00000 -0.00000 0.00000 -0.00000 2.09422 A64 2.09408 -0.00000 -0.00000 0.00000 -0.00000 2.09407 A65 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A66 2.09514 0.00000 -0.00000 0.00000 0.00000 2.09515 A67 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 0.00000 -0.00000 0.00000 0.00000 2.09352 A69 2.09936 0.00000 -0.00000 0.00000 -0.00000 2.09936 A70 2.10710 0.00000 0.00000 0.00000 0.00000 2.10711 A71 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A72 2.09589 -0.00000 -0.00000 0.00000 -0.00000 2.09589 A73 3.14183 -0.00000 0.00000 -0.00001 -0.00001 3.14182 A74 3.14126 0.00001 -0.00006 0.00015 0.00009 3.14135 D1 -0.00677 0.00000 -0.00006 0.00015 0.00009 -0.00668 D2 3.08643 0.00000 -0.00002 0.00010 0.00008 3.08651 D3 0.00151 -0.00000 0.00008 -0.00014 -0.00007 0.00145 D4 3.13708 -0.00000 0.00009 -0.00005 0.00004 3.13711 D5 -2.91154 0.00000 0.00012 0.00003 0.00015 -2.91139 D6 -0.81105 -0.00000 0.00015 0.00001 0.00016 -0.81089 D7 1.28366 -0.00000 0.00010 0.00002 0.00013 1.28378 D8 0.00215 -0.00000 0.00005 -0.00013 -0.00007 0.00208 D9 3.13630 0.00000 -0.00001 0.00000 -0.00001 3.13630 D10 -0.00408 0.00000 -0.00003 0.00007 0.00005 -0.00403 D11 3.13763 0.00000 -0.00001 0.00004 0.00003 3.13766 D12 -0.00316 -0.00000 0.00004 -0.00007 -0.00003 -0.00319 D13 -3.12083 -0.00000 0.00008 -0.00007 0.00001 -3.12082 D14 0.00061 0.00000 -0.00006 0.00012 0.00006 0.00067 D15 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D16 0.00480 -0.00000 -0.00001 -0.00001 -0.00001 0.00479 D17 -3.13690 0.00000 -0.00002 0.00002 0.00000 -3.13690 D18 3.11988 0.00000 -0.00005 -0.00000 -0.00006 3.11983 D19 -0.02182 0.00000 -0.00006 0.00003 -0.00004 -0.02186 D20 1.78920 0.00000 -0.00017 0.00003 -0.00014 1.78905 D21 -0.32683 0.00000 -0.00019 0.00003 -0.00015 -0.32699 D22 -2.40180 0.00000 -0.00019 0.00004 -0.00015 -2.40195 D23 -1.32322 0.00000 -0.00012 0.00003 -0.00010 -1.32332 D24 2.84393 0.00000 -0.00013 0.00003 -0.00011 2.84382 D25 0.76897 0.00000 -0.00014 0.00003 -0.00011 0.76886 D26 0.01038 -0.00000 0.00002 -0.00011 -0.00009 0.01029 D27 -3.08492 -0.00000 -0.00002 -0.00006 -0.00008 -3.08500 D28 -0.00941 0.00000 0.00004 -0.00000 0.00004 -0.00937 D29 3.14060 0.00000 -0.00000 0.00004 0.00004 3.14063 D30 1.12972 -0.00000 0.00001 -0.00000 0.00001 1.12973 D31 -0.98250 0.00000 -0.00001 0.00003 0.00001 -0.98248 D32 -3.04542 -0.00000 0.00004 -0.00002 0.00002 -3.04540 D33 -3.06116 -0.00000 0.00003 -0.00001 0.00002 -3.06114 D34 1.10980 0.00000 0.00000 0.00002 0.00003 1.10983 D35 -0.95312 -0.00000 0.00005 -0.00003 0.00003 -0.95309 D36 -0.97425 -0.00000 0.00004 -0.00002 0.00002 -0.97423 D37 -3.08647 0.00000 0.00001 0.00001 0.00003 -3.08645 D38 1.13379 -0.00000 0.00006 -0.00004 0.00003 1.13382 D39 -0.03810 0.00000 -0.00000 0.00002 0.00001 -0.03809 D40 -3.12884 0.00000 -0.00003 0.00007 0.00003 -3.12881 D41 2.00010 -0.00000 0.00004 -0.00003 0.00000 2.00010 D42 -1.09064 -0.00000 0.00000 0.00002 0.00002 -1.09062 D43 -2.18445 0.00000 0.00002 0.00002 0.00003 -2.18442 D44 1.00799 0.00000 -0.00002 0.00007 0.00005 1.00805 D45 0.12632 0.00000 -0.00019 0.00007 -0.00012 0.12620 D46 -3.01613 0.00000 -0.00011 0.00003 -0.00008 -3.01621 D47 -1.90573 0.00000 -0.00023 0.00010 -0.00012 -1.90585 D48 1.23500 0.00000 -0.00015 0.00007 -0.00008 1.23492 D49 2.27178 -0.00000 -0.00021 0.00006 -0.00015 2.27163 D50 -0.87067 -0.00000 -0.00013 0.00002 -0.00010 -0.87078 D51 -3.11200 0.00000 -0.00003 0.00003 -0.00000 -3.11201 D52 -0.02290 0.00000 -0.00009 0.00008 -0.00000 -0.02291 D53 -0.01920 0.00000 0.00000 -0.00002 -0.00002 -0.01922 D54 3.06990 0.00000 -0.00005 0.00004 -0.00002 3.06988 D55 0.04903 0.00000 0.00003 0.00005 0.00008 0.04911 D56 -3.13204 -0.00000 0.00005 -0.00006 -0.00001 -3.13205 D57 -3.04286 0.00000 -0.00000 0.00010 0.00009 -3.04276 D58 0.05926 -0.00000 0.00002 -0.00001 0.00001 0.05927 D59 -3.14033 -0.00000 0.00001 -0.00004 -0.00003 -3.14036 D60 -0.04658 0.00000 -0.00002 0.00002 0.00001 -0.04657 D61 0.05185 -0.00000 0.00006 -0.00010 -0.00003 0.05181 D62 -3.13759 -0.00000 0.00003 -0.00003 0.00001 -3.13758 D63 -3.11559 0.00000 -0.00002 0.00008 0.00006 -3.11553 D64 0.07472 -0.00000 0.00001 0.00002 0.00003 0.07475 D65 0.07452 0.00000 0.00001 0.00001 0.00002 0.07454 D66 -3.01836 -0.00000 0.00004 -0.00005 -0.00001 -3.01836 D67 -0.03473 -0.00000 0.00002 -0.00004 -0.00003 -0.03476 D68 3.05581 0.00000 -0.00002 0.00001 -0.00000 3.05581 D69 3.06942 -0.00000 -0.00001 -0.00007 -0.00007 3.06935 D70 -0.03184 0.00000 -0.00003 0.00005 0.00001 -0.03183 D71 0.06510 0.00000 0.00009 0.00000 0.00010 0.06519 D72 -3.12919 -0.00000 0.00014 -0.00005 0.00009 -3.12911 D73 -3.07565 0.00000 0.00002 0.00004 0.00006 -3.07559 D74 0.01325 -0.00000 0.00006 -0.00001 0.00005 0.01330 D75 0.00408 0.00000 -0.00008 0.00012 0.00003 0.00411 D76 3.13677 0.00000 -0.00004 0.00007 0.00003 3.13680 D77 -3.13092 -0.00000 -0.00010 0.00002 -0.00008 -3.13100 D78 0.00177 -0.00000 -0.00006 -0.00002 -0.00008 0.00169 D79 -3.08890 -0.00000 -0.00066 -0.00011 -0.00077 -3.08967 D80 0.05275 -0.00000 -0.00064 -0.00010 -0.00074 0.05201 D81 0.06209 -0.00000 -0.00071 -0.00006 -0.00077 0.06132 D82 -3.07944 -0.00000 -0.00068 -0.00006 -0.00074 -3.08018 D83 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00668 -0.00000 -0.00005 -0.00001 -0.00006 0.00662 D85 0.00216 -0.00000 -0.00002 -0.00001 -0.00003 0.00213 D86 -3.13497 -0.00000 -0.00007 -0.00001 -0.00009 -3.13506 D87 3.13953 0.00000 -0.00000 0.00000 -0.00000 3.13953 D88 -0.00090 0.00000 -0.00001 0.00000 -0.00001 -0.00090 D89 -0.00200 0.00000 0.00002 0.00001 0.00002 -0.00198 D90 3.14075 0.00000 0.00001 0.00001 0.00002 3.14077 D91 -0.00073 0.00000 0.00001 0.00000 0.00001 -0.00072 D92 -3.14085 -0.00000 -0.00001 -0.00000 -0.00001 -3.14086 D93 3.13650 0.00000 0.00006 0.00001 0.00007 3.13657 D94 -0.00362 0.00000 0.00005 0.00000 0.00005 -0.00357 D95 -0.00089 -0.00000 0.00001 -0.00000 0.00001 -0.00089 D96 3.14113 -0.00000 -0.00000 -0.00001 -0.00001 3.14112 D97 3.13924 0.00000 0.00002 0.00001 0.00003 3.13926 D98 -0.00193 -0.00000 0.00001 -0.00000 0.00001 -0.00192 D99 0.00105 0.00000 -0.00001 -0.00000 -0.00001 0.00104 D100 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14097 0.00000 -0.00000 0.00001 0.00001 -3.14097 D102 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D103 0.00041 -0.00000 -0.00001 -0.00000 -0.00001 0.00040 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.14065 -0.00000 -0.00001 -0.00000 -0.00001 -3.14066 D106 -0.00023 -0.00000 -0.00001 -0.00000 -0.00001 -0.00024 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003405 0.000006 NO RMS Displacement 0.000547 0.000004 NO Predicted change in Energy=-5.584745D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175526 5.333271 7.729434 2 9 0 -0.350934 7.449114 1.370358 3 9 0 2.904973 10.174077 4.808655 4 8 0 2.672613 5.922465 5.014338 5 1 0 1.724173 5.727532 4.970275 6 7 0 5.254926 6.050243 1.664689 7 7 0 4.960566 8.130382 2.526615 8 7 0 4.757632 7.180157 3.483740 9 7 0 1.854985 7.719998 8.754489 10 7 0 -0.052980 9.153533 15.998404 11 6 0 5.254747 7.400032 1.462050 12 6 0 4.934898 5.952392 2.946177 13 6 0 4.379264 7.547250 4.834242 14 6 0 2.860995 7.325374 5.114660 15 6 0 1.978698 8.111390 4.079105 16 6 0 1.170296 7.414973 3.170360 17 6 0 0.428321 8.137128 2.242909 18 6 0 0.420173 9.535472 2.222833 19 6 0 1.247195 10.221145 3.101464 20 6 0 2.012454 9.506647 3.986476 21 6 0 2.505577 7.839969 6.462443 22 6 0 2.171192 7.117234 7.592582 23 6 0 1.757885 5.491972 9.363832 24 6 0 1.629863 6.841598 9.744865 25 6 0 1.270892 7.316961 11.094908 26 6 0 1.089907 6.424774 12.165471 27 6 0 0.749549 6.892330 13.428186 28 6 0 0.584572 8.271327 13.640874 29 6 0 0.765133 9.172767 12.577276 30 6 0 1.104989 8.695026 11.319361 31 6 0 0.232896 8.757992 14.941820 32 1 0 5.483286 7.855894 0.508337 33 1 0 4.821532 5.043538 3.517933 34 1 0 1.139309 6.333462 3.133463 35 1 0 -0.271342 10.038507 1.547759 36 1 0 2.505904 8.916830 6.587275 37 1 0 1.617282 4.613443 9.977467 38 1 0 1.216613 5.357431 12.025625 39 1 0 0.612485 6.197342 14.248665 40 1 0 0.638175 10.236766 12.742080 41 1 0 1.244679 9.384897 10.496006 42 1 0 4.631355 8.595783 4.971216 43 1 0 4.944745 6.937582 5.542280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162237 0.000000 3 F 5.700565 5.463354 0.000000 4 O 2.822408 4.975046 4.262922 0.000000 5 H 2.823494 4.497701 4.603496 0.969267 0.000000 6 N 6.839436 5.785252 5.693225 4.231409 4.847398 7 N 6.530666 5.478420 3.689154 4.037127 4.713746 8 N 5.301337 5.534995 3.761822 2.876079 3.677198 9 N 2.617241 7.711345 4.763883 4.229464 4.278704 10 N 9.377447 14.730022 11.619014 11.769382 11.683980 11 C 7.282390 5.606646 4.941308 4.633506 5.250701 12 C 5.556707 5.715190 5.041036 3.065310 3.802143 13 C 4.259143 5.863692 3.012375 2.363265 3.221706 14 C 3.357884 4.934734 2.865428 1.419052 1.966294 15 C 4.591468 3.633608 2.375901 2.479429 2.557684 16 C 5.111665 2.356972 3.647707 2.807987 2.528622 17 C 6.404396 1.357183 4.106826 4.197904 3.863148 18 C 7.145797 2.382060 3.642598 5.091150 4.873321 19 C 6.794940 3.637980 2.380115 4.916254 4.890043 20 C 5.608332 4.082048 1.384930 3.786643 3.915696 21 C 2.828026 5.851646 2.888355 2.408678 2.701768 22 C 1.789210 6.722152 4.199163 2.885522 3.001265 23 C 1.694364 8.495478 6.632312 4.465439 4.399997 24 C 2.575802 8.626992 6.090771 4.930518 4.903748 25 C 4.009963 9.859749 7.095796 6.393963 6.343728 26 C 4.695570 10.938910 8.454258 7.341388 7.256672 27 C 6.077816 12.120738 9.471644 8.685139 8.593190 28 C 6.790319 12.333562 9.328066 9.181186 9.107627 29 C 6.342910 11.393489 8.119914 8.449909 8.405705 30 C 5.033391 10.131864 6.914971 7.063841 7.035646 31 C 8.217119 13.646926 10.574798 10.608833 10.528025 32 H 8.333616 5.911571 5.523984 5.651733 6.210455 33 H 4.982171 6.095349 5.626863 2.762172 3.488664 34 H 4.816334 2.563990 4.546884 2.461225 2.020667 35 H 8.144907 2.596682 4.554206 6.133991 5.854929 36 H 3.775655 6.126331 2.214366 3.386465 3.660248 37 H 2.425581 9.273469 7.700352 5.240220 5.130750 38 H 4.401972 10.971192 8.839417 7.183129 7.083259 39 H 6.759445 12.974818 10.496843 9.465330 9.356554 40 H 7.178741 11.750123 8.251154 9.081306 9.050610 41 H 4.993603 9.464179 5.977069 6.638984 6.643790 42 H 4.927763 6.253338 2.344745 3.314387 4.083942 43 H 3.876342 6.760978 3.895353 2.543968 3.487621 6 7 8 9 10 6 N 0.000000 7 N 2.270802 0.000000 8 N 2.198398 1.363891 0.000000 9 N 8.038218 6.971331 6.041323 0.000000 10 N 15.596784 14.410815 13.551864 7.626904 0.000000 11 C 1.364915 1.324105 2.093490 8.052355 15.574092 12 C 1.324464 2.218182 1.351963 6.807847 14.334813 13 C 3.613015 2.450122 1.449750 4.665850 12.118723 14 C 4.388527 3.428442 2.505638 3.796858 11.414434 15 C 4.561952 3.361863 2.990674 4.693368 12.136040 16 C 4.562207 3.910545 3.608646 5.634211 13.002988 17 C 5.290137 4.541121 4.604171 6.679075 13.801391 18 C 5.986082 4.762534 5.094207 6.929441 13.788985 19 C 5.960089 4.300101 4.660141 6.211427 13.006203 20 C 5.277409 3.566043 3.633359 5.094198 12.193323 21 C 5.812099 4.647801 3.792068 2.385610 9.960232 22 C 6.766669 5.871209 4.855534 1.346603 8.930359 23 C 8.474537 7.997869 6.813512 2.311889 7.791264 24 C 8.891376 8.053426 7.007085 1.342800 6.876319 25 C 10.315335 9.364347 8.372930 2.445643 5.400917 26 C 11.302836 10.526093 9.454907 3.727969 4.841868 27 C 12.624872 11.752008 10.725651 4.873445 3.516122 28 C 13.045092 11.945540 11.035056 5.078846 2.596673 29 C 12.206267 10.940932 10.129311 4.232259 3.517641 30 C 10.836492 9.617519 8.776878 2.844599 4.841959 31 C 14.451122 13.299702 12.419759 6.480099 1.163850 32 H 2.156310 2.102862 3.136275 9.010109 16.500797 33 H 2.153091 3.245096 2.137848 6.586756 14.014816 34 H 4.379020 4.266051 3.732539 5.833576 13.224260 35 H 6.816125 5.654375 6.099899 7.863441 14.479365 36 H 6.325053 4.809659 4.209304 2.559866 9.755679 37 H 9.186900 8.891659 7.656259 3.347069 7.723593 38 H 11.141677 10.580058 9.424699 4.085288 5.639612 39 H 13.413813 12.651044 11.577210 5.835089 3.499070 40 H 12.710230 11.290511 10.584405 4.869869 3.500677 41 H 10.256421 8.882163 8.147000 2.485406 5.658077 42 H 4.219211 2.510190 2.057311 4.773717 11.993872 43 H 3.989900 3.243032 2.081212 4.525160 11.799077 11 12 13 14 15 11 C 0.000000 12 C 2.097760 0.000000 13 C 3.487094 2.533198 0.000000 14 C 4.367744 3.299769 1.559809 0.000000 15 C 4.252941 3.831960 2.578992 1.571191 0.000000 16 C 4.427334 4.044951 3.617108 2.578137 1.401545 17 C 4.944435 5.057360 4.761608 3.850169 2.403321 18 C 5.339663 5.808995 5.142653 4.382329 2.811184 19 C 5.167866 5.643184 4.467895 3.878505 2.437611 20 C 4.617685 4.717587 3.187433 2.598224 1.398736 21 C 5.723235 4.672117 2.499485 1.485816 2.455926 22 C 6.868166 5.530281 3.559345 2.580551 3.656489 23 C 8.849119 7.175772 5.622543 4.757487 5.902410 24 C 9.058513 7.611577 5.671981 4.815446 5.816776 25 C 10.424489 9.038186 6.993636 6.188042 7.096027 26 C 11.526502 10.000125 8.113368 7.325419 8.308064 27 C 12.796210 11.325774 9.351985 8.588390 9.508008 28 C 13.072622 11.776220 9.616691 8.875429 9.664191 29 C 12.118064 10.977970 8.698208 7.968446 8.649749 30 C 10.773304 9.607313 7.354933 6.592254 7.316099 31 C 14.448781 13.186193 10.991879 10.272895 11.021093 32 H 1.081485 3.141196 4.475219 5.326920 5.009771 33 H 3.157119 1.079710 2.863013 3.405880 4.219992 34 H 4.568153 3.819265 3.855286 2.805928 2.181706 35 H 6.124259 6.764380 6.215743 5.467669 3.896688 36 H 6.010387 5.286350 2.908324 2.197138 2.686558 37 H 9.669982 7.889132 6.533646 5.705110 6.867090 38 H 11.492078 9.829344 8.155591 7.371447 8.444657 39 H 13.656302 12.103285 10.229479 9.474086 10.437915 40 H 12.513947 11.522908 9.152220 8.461362 9.020053 41 H 10.081305 9.077430 6.727418 5.984396 6.583101 42 H 3.759347 3.343717 1.087076 2.183733 2.840262 43 H 4.118038 2.776770 1.092146 2.162235 3.509436 16 17 18 19 20 16 C 0.000000 17 C 1.390037 0.000000 18 C 2.440699 1.398512 0.000000 19 C 2.808071 2.398082 1.387842 0.000000 20 C 2.397994 2.724901 2.376263 1.370904 0.000000 21 C 3.577905 4.712512 5.019755 4.306937 3.025128 22 C 4.543840 5.718110 6.143952 5.536982 4.328797 23 C 6.511704 7.711818 8.314640 7.864041 6.715533 24 C 6.615442 7.707233 8.080920 7.463414 6.356721 25 C 7.925792 8.929753 9.184728 8.504704 7.474921 26 C 9.049805 10.090941 10.439398 9.828194 8.788913 27 C 10.279746 11.258914 11.517579 10.861392 9.878030 28 C 10.521790 11.399826 11.488984 10.738716 9.837289 29 C 9.578312 10.391589 10.366534 9.545810 8.687297 30 C 8.249182 9.118723 9.160903 8.359610 7.433264 31 C 11.884851 12.715582 12.744104 11.973456 11.124158 32 H 5.087500 5.351682 5.603177 5.501199 5.183542 33 H 4.367612 5.522345 6.420803 6.305311 5.294317 34 H 1.082583 2.133495 3.405770 3.889311 3.399869 35 H 3.405009 2.141962 1.089478 2.180208 3.383185 36 H 3.964181 4.878299 4.876612 3.928927 2.712109 37 H 7.374623 8.582154 9.262494 8.880468 7.745423 38 H 9.091278 10.200473 10.685742 10.163528 9.081700 39 H 11.158970 12.162848 12.482017 11.868190 10.873083 40 H 9.993172 10.709113 10.544851 9.659846 8.892824 41 H 7.586252 8.386715 8.315520 7.441678 6.555783 42 H 4.076312 5.031851 5.115728 4.194081 2.942452 43 H 4.483344 5.720389 6.183811 5.514640 4.197493 21 22 23 24 25 21 C 0.000000 22 C 1.382523 0.000000 23 C 3.806598 2.439186 0.000000 24 C 3.540891 2.236366 1.408213 0.000000 25 C 4.822625 3.621701 2.562103 1.475618 0.000000 26 C 6.044123 4.749736 3.027457 2.514882 1.405296 27 C 7.245911 6.010485 4.415508 3.787398 2.428229 28 C 7.443534 6.358548 5.233981 4.279678 2.804245 29 C 6.495896 5.572198 4.985983 3.768907 2.428420 30 C 5.126638 4.185105 3.809189 2.487917 1.406047 31 C 8.826533 7.775628 6.641267 5.712481 4.237067 32 H 6.657206 7.855069 9.893763 10.059379 11.406586 33 H 4.674806 5.284626 6.615252 7.224572 8.670988 34 H 3.901072 4.643578 6.317297 6.649021 8.023041 35 H 6.057968 7.144206 9.267132 9.001519 10.046560 36 H 1.084072 2.088353 4.471963 3.878712 4.939999 37 H 4.853342 3.501923 1.080801 2.240298 2.945789 38 H 6.226830 4.864155 2.719599 2.752343 2.170009 39 H 8.179686 6.897769 5.066664 4.662011 3.410752 40 H 6.976077 6.212805 5.931220 4.636152 3.411563 41 H 4.499589 3.798762 4.086571 2.679730 2.153075 42 H 2.704431 3.887167 6.097996 5.905408 7.101246 43 H 2.758721 3.453782 5.181711 5.353445 6.668793 26 27 28 29 30 26 C 0.000000 27 C 1.388849 0.000000 28 C 2.417009 1.405022 0.000000 29 C 2.797593 2.434068 1.405859 0.000000 30 C 2.422844 2.796998 2.416563 1.387836 0.000000 31 C 3.726458 2.457379 1.432823 2.458940 3.726490 32 H 12.539484 13.793449 14.022607 13.025145 11.694096 33 H 9.519073 10.872542 11.438723 10.750655 9.381275 34 H 9.032605 10.317246 10.699006 9.868498 8.519806 35 H 11.298136 12.332283 12.251487 11.111887 9.959088 36 H 6.271496 7.347207 7.339036 6.243068 4.940081 37 H 2.889015 4.225370 5.278936 5.317199 4.326945 38 H 1.083897 2.131019 3.391061 3.881359 3.413329 39 H 2.149269 1.083965 2.161389 3.416138 3.880955 40 H 3.881729 3.415903 2.161863 1.084145 2.149187 41 H 3.401969 3.880170 3.400878 2.146310 1.083212 42 H 8.307372 9.459942 9.573123 8.551767 7.262510 43 H 7.680456 8.932482 9.293934 8.482710 7.155907 31 32 33 34 35 31 C 0.000000 32 H 15.385247 0.000000 33 H 12.859158 4.171923 0.000000 34 H 12.088723 5.298983 3.920521 0.000000 35 H 13.464578 6.241789 7.400585 4.269865 0.000000 36 H 8.659690 6.851560 5.457598 4.524399 5.862421 37 H 6.613518 10.729581 7.223418 7.072999 10.200892 38 H 4.586470 12.533744 9.245257 8.945902 11.572042 39 H 2.679828 14.672155 11.584297 11.128513 13.298448 40 H 2.681396 13.371915 11.382221 10.383276 11.232958 41 H 4.602388 10.957061 8.962967 7.970533 9.099267 42 H 10.898885 4.603316 3.842739 4.548606 6.151256 43 H 10.670838 5.145280 2.774989 4.544084 7.264950 36 37 38 39 40 36 H 0.000000 37 H 5.549972 0.000000 38 H 6.626254 2.215628 0.000000 39 H 8.347308 4.664922 2.452005 0.000000 40 H 6.565993 6.342200 4.965461 4.311311 0.000000 41 H 4.133758 4.813990 4.308248 4.964134 2.477574 42 H 2.689286 7.071507 8.480098 10.391097 8.889580 43 H 3.310194 6.012031 7.643926 9.752824 9.014892 41 42 43 41 H 0.000000 42 H 6.528061 0.000000 43 H 6.649755 1.781561 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099376 0.0578102 0.0546234 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6855645352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000754 -0.000422 0.000244 Rot= 1.000000 0.000007 -0.000002 -0.000028 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2611 1779. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116953 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001996 -0.000007212 0.000001742 2 9 0.000000731 0.000002536 0.000001573 3 9 0.000010301 0.000009457 0.000010469 4 8 -0.000011714 -0.000003056 -0.000005971 5 1 0.000008631 0.000001289 0.000003028 6 7 0.000003083 -0.000000263 0.000007929 7 7 0.000005279 -0.000004086 -0.000001433 8 7 -0.000006413 -0.000002078 0.000008684 9 7 -0.000000072 -0.000004299 -0.000004905 10 7 0.000001279 0.000001793 0.000007392 11 6 -0.000004628 0.000004278 -0.000008675 12 6 -0.000002202 -0.000004208 -0.000011104 13 6 0.000001851 -0.000005435 -0.000002320 14 6 0.000009860 0.000006468 -0.000000681 15 6 -0.000001381 -0.000005475 -0.000000976 16 6 -0.000000982 0.000008131 -0.000004086 17 6 -0.000003080 -0.000010232 -0.000004438 18 6 0.000001886 0.000015119 0.000005140 19 6 0.000009045 -0.000005687 0.000008271 20 6 -0.000019258 -0.000000935 -0.000020509 21 6 -0.000007088 -0.000000612 0.000008380 22 6 0.000000410 0.000011268 0.000000926 23 6 0.000000693 0.000006767 0.000001922 24 6 0.000000611 -0.000006416 -0.000005209 25 6 -0.000000663 -0.000003174 0.000005715 26 6 0.000000362 -0.000002471 -0.000004972 27 6 -0.000000182 -0.000003402 0.000005453 28 6 0.000000566 0.000001837 0.000006104 29 6 0.000001348 0.000004113 -0.000001618 30 6 0.000002224 0.000000443 0.000001424 31 6 0.000002136 -0.000005542 -0.000011516 32 1 -0.000000882 0.000000287 0.000000587 33 1 -0.000002431 0.000002346 0.000001149 34 1 0.000001120 0.000002132 0.000007664 35 1 0.000000681 -0.000001201 0.000000709 36 1 0.000000605 -0.000001991 -0.000002867 37 1 -0.000000074 0.000000400 -0.000001869 38 1 -0.000001621 0.000002205 0.000001010 39 1 0.000000491 0.000000773 -0.000002030 40 1 0.000002376 -0.000002254 -0.000000006 41 1 0.000001026 -0.000000824 0.000000752 42 1 0.000000181 -0.000003383 -0.000000361 43 1 -0.000002110 0.000002594 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020509 RMS 0.000005408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016587 RMS 0.000002720 Search for a local minimum. Step number 16 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.75D-09 DEPred=-5.58D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.64D-03 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00242 0.00822 0.00964 0.01093 Eigenvalues --- 0.01187 0.01465 0.01499 0.01618 0.01732 Eigenvalues --- 0.01748 0.01761 0.01946 0.02013 0.02018 Eigenvalues --- 0.02022 0.02083 0.02088 0.02125 0.02127 Eigenvalues --- 0.02129 0.02158 0.02159 0.02165 0.02202 Eigenvalues --- 0.02243 0.02258 0.02332 0.02398 0.02443 Eigenvalues --- 0.02445 0.02641 0.03763 0.04448 0.04839 Eigenvalues --- 0.05499 0.06389 0.06831 0.06918 0.07588 Eigenvalues --- 0.07985 0.08251 0.09419 0.12130 0.12976 Eigenvalues --- 0.15736 0.15798 0.15978 0.15999 0.16003 Eigenvalues --- 0.16004 0.16007 0.16013 0.16085 0.16258 Eigenvalues --- 0.16834 0.17950 0.20162 0.22014 0.22102 Eigenvalues --- 0.22505 0.23001 0.23159 0.23692 0.23876 Eigenvalues --- 0.23894 0.24061 0.24619 0.24910 0.24955 Eigenvalues --- 0.25042 0.25081 0.25168 0.25779 0.26355 Eigenvalues --- 0.26805 0.27726 0.31194 0.32833 0.33676 Eigenvalues --- 0.34405 0.34627 0.35011 0.35133 0.35285 Eigenvalues --- 0.35375 0.35395 0.35526 0.35571 0.35760 Eigenvalues --- 0.35899 0.36014 0.36245 0.36883 0.38670 Eigenvalues --- 0.38803 0.39967 0.40735 0.41218 0.41917 Eigenvalues --- 0.42519 0.44092 0.44597 0.44847 0.45189 Eigenvalues --- 0.45805 0.46094 0.46116 0.46619 0.47808 Eigenvalues --- 0.48799 0.49949 0.50431 0.50810 0.52033 Eigenvalues --- 0.52437 0.53370 0.54632 0.54866 0.58620 Eigenvalues --- 0.59718 0.64341 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.88663060D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.94364 -1.94364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00105230 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38112 0.00001 -0.00002 0.00001 -0.00001 3.38110 R2 3.20188 -0.00000 -0.00001 0.00001 0.00000 3.20189 R3 2.56470 -0.00000 0.00001 -0.00001 -0.00000 2.56470 R4 2.61714 0.00002 -0.00001 0.00001 -0.00001 2.61713 R5 1.83165 -0.00001 -0.00002 0.00001 -0.00001 1.83164 R6 2.68162 0.00000 -0.00002 0.00001 -0.00001 2.68161 R7 2.57932 0.00000 0.00000 -0.00000 0.00000 2.57932 R8 2.50287 -0.00000 0.00001 -0.00001 -0.00000 2.50287 R9 2.57738 0.00000 0.00000 -0.00001 -0.00000 2.57738 R10 2.50220 -0.00000 -0.00000 0.00000 0.00000 2.50220 R11 2.55484 0.00000 -0.00001 0.00001 -0.00000 2.55484 R12 2.73963 -0.00000 -0.00001 0.00000 -0.00001 2.73962 R13 2.54471 -0.00000 -0.00000 -0.00000 -0.00001 2.54470 R14 2.53752 0.00000 0.00000 0.00000 0.00001 2.53753 R15 2.19936 0.00001 0.00000 -0.00000 0.00000 2.19936 R16 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04036 -0.00000 0.00000 -0.00000 0.00000 2.04036 R18 2.94761 -0.00000 -0.00002 0.00000 -0.00002 2.94760 R19 2.05428 -0.00000 -0.00000 0.00000 -0.00000 2.05427 R20 2.06386 -0.00000 -0.00001 0.00000 -0.00000 2.06385 R21 2.96912 0.00000 0.00001 0.00002 0.00003 2.96915 R22 2.80778 0.00000 0.00000 -0.00001 -0.00000 2.80778 R23 2.64854 -0.00001 -0.00001 0.00000 -0.00000 2.64853 R24 2.64323 0.00000 0.00001 -0.00000 0.00000 2.64323 R25 2.62679 -0.00000 -0.00000 -0.00000 -0.00000 2.62678 R26 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64280 0.00001 0.00000 0.00001 0.00001 2.64282 R28 2.62264 -0.00000 0.00000 -0.00001 -0.00000 2.62264 R29 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R30 2.59063 -0.00001 0.00001 -0.00001 -0.00000 2.59063 R31 2.61259 -0.00000 0.00001 0.00000 0.00001 2.61260 R32 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R33 2.66114 -0.00001 -0.00000 -0.00000 -0.00001 2.66113 R34 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R35 2.78851 0.00000 0.00000 0.00001 0.00001 2.78852 R36 2.65562 -0.00000 -0.00000 0.00000 -0.00000 2.65562 R37 2.65704 0.00000 -0.00000 0.00001 0.00000 2.65705 R38 2.62454 0.00000 0.00001 -0.00001 0.00000 2.62455 R39 2.04827 -0.00000 -0.00001 0.00000 -0.00001 2.04826 R40 2.65511 0.00000 -0.00000 0.00000 0.00000 2.65511 R41 2.04840 -0.00000 -0.00001 0.00000 -0.00000 2.04839 R42 2.65669 0.00000 -0.00000 0.00000 0.00000 2.65669 R43 2.70764 -0.00001 -0.00001 0.00000 -0.00001 2.70764 R44 2.62263 -0.00000 0.00000 -0.00000 0.00000 2.62263 R45 2.04874 -0.00000 -0.00001 0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 -0.00000 -0.00000 -0.00000 2.04697 A1 1.55059 -0.00000 0.00000 -0.00000 -0.00000 1.55059 A2 1.90916 0.00000 -0.00001 0.00002 0.00001 1.90917 A3 1.78920 0.00000 0.00002 -0.00001 0.00000 1.78921 A4 1.78542 0.00000 0.00001 -0.00000 0.00000 1.78542 A5 1.91151 -0.00000 0.00001 -0.00001 -0.00000 1.91151 A6 2.11313 -0.00000 0.00002 -0.00001 0.00001 2.11315 A7 2.25824 0.00000 -0.00003 0.00001 -0.00001 2.25823 A8 1.96377 0.00000 0.00000 0.00000 0.00000 1.96378 A9 2.01101 -0.00000 -0.00002 0.00001 -0.00001 2.01101 A10 2.15046 0.00000 0.00002 -0.00001 0.00001 2.15046 A11 2.12169 0.00000 0.00000 -0.00001 -0.00000 2.12169 A12 1.92762 0.00000 -0.00001 0.00001 0.00000 1.92763 A13 2.21420 0.00000 0.00001 -0.00001 0.00000 2.21420 A14 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A15 1.96654 0.00000 -0.00002 0.00001 -0.00001 1.96653 A16 1.87663 -0.00000 0.00002 0.00001 0.00002 1.87665 A17 1.90438 0.00000 -0.00001 -0.00001 -0.00001 1.90437 A18 1.91800 0.00000 0.00002 0.00001 0.00002 1.91803 A19 1.88391 -0.00000 -0.00001 -0.00001 -0.00002 1.88390 A20 1.91418 -0.00000 -0.00001 0.00000 -0.00000 1.91418 A21 1.83085 -0.00000 -0.00003 0.00002 -0.00001 1.83084 A22 1.95351 -0.00000 -0.00001 -0.00000 -0.00001 1.95350 A23 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A24 1.93579 0.00000 0.00003 -0.00000 0.00003 1.93582 A25 1.92479 0.00000 0.00006 0.00000 0.00006 1.92485 A26 1.86531 -0.00000 -0.00005 -0.00002 -0.00007 1.86524 A27 2.09747 -0.00001 -0.00001 -0.00000 -0.00002 2.09745 A28 2.12836 0.00001 0.00002 -0.00000 0.00002 2.12837 A29 2.05628 -0.00000 -0.00000 0.00001 0.00000 2.05629 A30 2.07413 0.00000 0.00001 -0.00001 0.00000 2.07413 A31 2.13531 -0.00001 0.00000 -0.00001 -0.00000 2.13531 A32 2.07258 0.00001 -0.00002 0.00002 -0.00000 2.07258 A33 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A34 2.08783 0.00000 0.00002 -0.00001 0.00001 2.08784 A35 2.13193 -0.00001 -0.00002 0.00000 -0.00001 2.13192 A36 2.07309 0.00000 0.00001 -0.00001 0.00000 2.07310 A37 2.06492 -0.00000 -0.00002 0.00001 -0.00001 2.06491 A38 2.14409 0.00000 0.00001 -0.00000 0.00000 2.14409 A39 2.07585 0.00000 -0.00001 0.00001 0.00000 2.07585 A40 2.04537 0.00000 0.00000 0.00001 0.00001 2.04539 A41 2.08497 -0.00000 -0.00001 0.00000 -0.00000 2.08497 A42 2.15217 0.00000 0.00000 -0.00001 -0.00001 2.15216 A43 2.23738 -0.00000 0.00001 -0.00001 0.00000 2.23739 A44 2.03579 -0.00000 -0.00001 0.00000 -0.00000 2.03578 A45 2.01001 0.00000 -0.00001 0.00001 0.00000 2.01001 A46 1.96154 -0.00000 0.00000 -0.00000 0.00000 1.96155 A47 2.19342 -0.00000 0.00001 -0.00001 0.00000 2.19343 A48 2.12719 0.00000 -0.00002 0.00001 -0.00001 2.12718 A49 1.95323 0.00000 0.00000 -0.00000 0.00000 1.95323 A50 2.09855 -0.00000 -0.00004 0.00000 -0.00004 2.09852 A51 2.23139 0.00000 0.00004 0.00000 0.00004 2.23142 A52 1.99559 0.00000 -0.00001 0.00000 -0.00001 1.99559 A53 2.09998 0.00000 -0.00002 0.00000 -0.00002 2.09996 A54 2.18758 -0.00000 0.00003 -0.00000 0.00003 2.18761 A55 2.12208 0.00000 0.00003 -0.00000 0.00002 2.12211 A56 2.08345 -0.00000 -0.00002 0.00000 -0.00001 2.08343 A57 2.07766 0.00000 -0.00001 -0.00000 -0.00001 2.07764 A58 2.10650 -0.00000 0.00001 -0.00000 0.00001 2.10651 A59 2.10811 0.00000 0.00001 0.00000 0.00002 2.10813 A60 2.06856 -0.00000 -0.00002 -0.00000 -0.00002 2.06854 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.09824 0.00000 -0.00000 -0.00000 -0.00000 2.09824 A63 2.09422 0.00000 -0.00000 0.00000 0.00000 2.09422 A64 2.09407 0.00000 -0.00001 0.00000 -0.00001 2.09407 A65 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A66 2.09515 0.00000 0.00000 0.00000 0.00001 2.09515 A67 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A69 2.09936 0.00000 -0.00000 0.00000 -0.00000 2.09936 A70 2.10711 0.00000 0.00001 -0.00000 0.00001 2.10712 A71 2.08019 -0.00000 -0.00000 0.00000 -0.00000 2.08019 A72 2.09589 -0.00000 -0.00000 -0.00000 -0.00001 2.09588 A73 3.14182 -0.00000 -0.00002 0.00001 -0.00001 3.14181 A74 3.14135 0.00000 0.00018 -0.00010 0.00008 3.14143 D1 -0.00668 -0.00000 0.00017 -0.00014 0.00003 -0.00665 D2 3.08651 -0.00000 0.00016 -0.00010 0.00006 3.08656 D3 0.00145 0.00000 -0.00013 0.00014 0.00001 0.00145 D4 3.13711 0.00000 0.00007 0.00007 0.00014 3.13725 D5 -2.91139 -0.00000 0.00029 -0.00017 0.00013 -2.91126 D6 -0.81089 -0.00000 0.00031 -0.00016 0.00015 -0.81073 D7 1.28378 -0.00000 0.00024 -0.00018 0.00006 1.28384 D8 0.00208 0.00000 -0.00014 0.00019 0.00005 0.00212 D9 3.13630 0.00000 -0.00001 0.00003 0.00002 3.13632 D10 -0.00403 -0.00000 0.00009 -0.00017 -0.00008 -0.00411 D11 3.13766 -0.00000 0.00006 -0.00005 0.00001 3.13766 D12 -0.00319 0.00000 -0.00006 0.00001 -0.00005 -0.00324 D13 -3.12082 -0.00000 0.00002 -0.00001 0.00001 -3.12081 D14 0.00067 -0.00000 0.00013 -0.00013 -0.00000 0.00067 D15 -3.13368 0.00000 -0.00000 0.00003 0.00003 -3.13365 D16 0.00479 0.00000 -0.00002 0.00011 0.00008 0.00487 D17 -3.13690 -0.00000 0.00001 -0.00001 0.00000 -3.13689 D18 3.11983 0.00000 -0.00011 0.00013 0.00002 3.11984 D19 -0.02186 0.00000 -0.00007 0.00001 -0.00007 -0.02192 D20 1.78905 0.00000 -0.00028 0.00008 -0.00020 1.78886 D21 -0.32699 0.00000 -0.00030 0.00007 -0.00024 -0.32722 D22 -2.40195 0.00000 -0.00030 0.00007 -0.00024 -2.40219 D23 -1.32332 0.00000 -0.00019 0.00006 -0.00012 -1.32344 D24 2.84382 -0.00000 -0.00021 0.00005 -0.00016 2.84366 D25 0.76886 0.00000 -0.00021 0.00005 -0.00016 0.76870 D26 0.01029 0.00000 -0.00017 0.00011 -0.00006 0.01023 D27 -3.08500 0.00000 -0.00016 0.00007 -0.00009 -3.08509 D28 -0.00937 0.00000 0.00007 0.00000 0.00007 -0.00930 D29 3.14063 -0.00000 0.00007 -0.00005 0.00002 3.14066 D30 1.12973 0.00000 0.00002 -0.00009 -0.00007 1.12966 D31 -0.98248 0.00000 0.00003 -0.00010 -0.00007 -0.98256 D32 -3.04540 -0.00000 0.00003 -0.00007 -0.00004 -3.04544 D33 -3.06114 -0.00000 0.00004 -0.00007 -0.00003 -3.06118 D34 1.10983 0.00000 0.00005 -0.00009 -0.00004 1.10979 D35 -0.95309 -0.00000 0.00005 -0.00006 -0.00001 -0.95310 D36 -0.97423 -0.00000 0.00004 -0.00008 -0.00004 -0.97427 D37 -3.08645 0.00000 0.00005 -0.00009 -0.00004 -3.08648 D38 1.13382 -0.00000 0.00005 -0.00006 -0.00001 1.13381 D39 -0.03809 0.00000 0.00003 0.00007 0.00009 -0.03799 D40 -3.12881 0.00000 0.00006 0.00001 0.00008 -3.12873 D41 2.00010 -0.00000 0.00001 0.00009 0.00010 2.00020 D42 -1.09062 -0.00000 0.00004 0.00004 0.00008 -1.09054 D43 -2.18442 0.00000 0.00007 0.00008 0.00014 -2.18427 D44 1.00805 0.00000 0.00010 0.00003 0.00013 1.00817 D45 0.12620 0.00000 -0.00024 0.00003 -0.00021 0.12599 D46 -3.01621 0.00000 -0.00016 0.00004 -0.00011 -3.01633 D47 -1.90585 0.00000 -0.00024 -0.00000 -0.00024 -1.90609 D48 1.23492 0.00000 -0.00016 0.00001 -0.00014 1.23478 D49 2.27163 -0.00000 -0.00028 0.00002 -0.00027 2.27136 D50 -0.87078 -0.00000 -0.00020 0.00003 -0.00017 -0.87095 D51 -3.11201 0.00000 -0.00001 -0.00001 -0.00002 -3.11202 D52 -0.02291 0.00000 -0.00000 -0.00001 -0.00002 -0.02292 D53 -0.01922 0.00000 -0.00004 0.00004 0.00000 -0.01922 D54 3.06988 0.00000 -0.00004 0.00004 -0.00000 3.06988 D55 0.04911 -0.00000 0.00015 -0.00012 0.00003 0.04914 D56 -3.13205 -0.00000 -0.00002 0.00006 0.00004 -3.13201 D57 -3.04276 -0.00000 0.00018 -0.00017 0.00002 -3.04275 D58 0.05927 -0.00000 0.00002 0.00001 0.00002 0.05929 D59 -3.14036 -0.00000 -0.00006 0.00004 -0.00002 -3.14038 D60 -0.04657 -0.00000 0.00001 -0.00005 -0.00003 -0.04660 D61 0.05181 -0.00000 -0.00006 0.00005 -0.00002 0.05180 D62 -3.13758 -0.00000 0.00001 -0.00004 -0.00003 -3.13761 D63 -3.11553 -0.00000 0.00011 -0.00008 0.00003 -3.11550 D64 0.07475 -0.00000 0.00006 -0.00003 0.00004 0.07479 D65 0.07454 0.00000 0.00003 0.00001 0.00004 0.07458 D66 -3.01836 0.00000 -0.00001 0.00006 0.00005 -3.01831 D67 -0.03476 -0.00000 -0.00005 0.00004 -0.00001 -0.03477 D68 3.05581 -0.00000 -0.00001 -0.00002 -0.00003 3.05578 D69 3.06935 0.00000 -0.00014 0.00013 -0.00001 3.06934 D70 -0.03183 0.00000 0.00003 -0.00005 -0.00002 -0.03184 D71 0.06519 -0.00000 0.00019 -0.00001 0.00018 0.06538 D72 -3.12911 -0.00000 0.00017 0.00004 0.00021 -3.12889 D73 -3.07559 0.00000 0.00011 -0.00002 0.00008 -3.07551 D74 0.01330 -0.00000 0.00009 0.00002 0.00011 0.01341 D75 0.00411 -0.00000 0.00006 -0.00011 -0.00005 0.00406 D76 3.13680 -0.00000 0.00006 -0.00006 0.00001 3.13681 D77 -3.13100 -0.00000 -0.00015 -0.00003 -0.00019 -3.13119 D78 0.00169 -0.00000 -0.00015 0.00002 -0.00013 0.00156 D79 -3.08967 -0.00000 -0.00149 -0.00007 -0.00156 -3.09122 D80 0.05201 -0.00000 -0.00144 -0.00007 -0.00151 0.05051 D81 0.06132 -0.00000 -0.00149 -0.00012 -0.00161 0.05971 D82 -3.08018 -0.00000 -0.00144 -0.00012 -0.00156 -3.08175 D83 -3.13937 -0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D84 0.00662 -0.00000 -0.00012 -0.00001 -0.00012 0.00650 D85 0.00213 -0.00000 -0.00005 -0.00000 -0.00005 0.00208 D86 -3.13506 -0.00000 -0.00017 -0.00001 -0.00017 -3.13523 D87 3.13953 0.00000 -0.00000 0.00000 0.00000 3.13953 D88 -0.00090 0.00000 -0.00001 -0.00000 -0.00001 -0.00092 D89 -0.00198 0.00000 0.00005 0.00000 0.00005 -0.00193 D90 3.14077 0.00000 0.00004 -0.00000 0.00004 3.14081 D91 -0.00072 0.00000 0.00002 -0.00000 0.00002 -0.00070 D92 -3.14086 -0.00000 -0.00002 0.00000 -0.00002 -3.14088 D93 3.13657 0.00000 0.00013 0.00000 0.00014 3.13671 D94 -0.00357 0.00000 0.00009 0.00001 0.00010 -0.00347 D95 -0.00089 -0.00000 0.00001 0.00000 0.00001 -0.00087 D96 3.14112 -0.00000 -0.00002 0.00001 -0.00001 3.14111 D97 3.13926 0.00000 0.00005 0.00000 0.00005 3.13932 D98 -0.00192 0.00000 0.00002 0.00001 0.00003 -0.00189 D99 0.00104 0.00000 -0.00001 -0.00000 -0.00002 0.00103 D100 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D101 -3.14097 0.00000 0.00002 -0.00001 0.00001 -3.14096 D102 0.00010 0.00000 0.00003 -0.00001 0.00002 0.00012 D103 0.00040 -0.00000 -0.00001 -0.00000 -0.00002 0.00039 D104 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D105 -3.14066 -0.00000 -0.00003 -0.00000 -0.00003 -3.14069 D106 -0.00024 -0.00000 -0.00002 -0.00000 -0.00002 -0.00025 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006537 0.000006 NO RMS Displacement 0.001052 0.000004 NO Predicted change in Energy=-6.571438D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176263 5.333280 7.729527 2 9 0 -0.351477 7.448427 1.371184 3 9 0 2.904860 10.174177 4.808454 4 8 0 2.673273 5.922504 5.014424 5 1 0 1.724876 5.727381 4.970412 6 7 0 5.255060 6.050481 1.664473 7 7 0 4.960131 8.130633 2.526167 8 7 0 4.757772 7.180472 3.483477 9 7 0 1.855286 7.719975 8.754501 10 7 0 -0.053575 9.153662 15.998125 11 6 0 5.254334 7.400240 1.461636 12 6 0 4.935306 5.952695 2.946034 13 6 0 4.379569 7.547601 4.834012 14 6 0 2.861398 7.325446 5.114698 15 6 0 1.978725 8.111278 4.079301 16 6 0 1.170205 7.414667 3.170813 17 6 0 0.427872 8.136631 2.243501 18 6 0 0.419467 9.534978 2.223361 19 6 0 1.246606 10.220846 3.101724 20 6 0 2.012232 9.506537 3.986571 21 6 0 2.506029 7.839999 6.462507 22 6 0 2.171680 7.117232 7.592640 23 6 0 1.758406 5.491952 9.363875 24 6 0 1.630128 6.841562 9.744863 25 6 0 1.270933 7.316940 11.094848 26 6 0 1.088083 6.424653 12.165008 27 6 0 0.747550 6.892249 13.427661 28 6 0 0.584245 8.271393 13.640693 29 6 0 0.766638 9.172933 12.577492 30 6 0 1.106656 8.695147 11.319638 31 6 0 0.232383 8.758095 14.941571 32 1 0 5.482507 7.856055 0.507813 33 1 0 4.822395 5.043882 3.517947 34 1 0 1.139390 6.333149 3.134001 35 1 0 -0.272338 10.037847 1.548461 36 1 0 2.506273 8.916859 6.587343 37 1 0 1.617994 4.613392 9.977509 38 1 0 1.213344 5.357180 12.024889 39 1 0 0.609025 6.197174 14.247819 40 1 0 0.640970 10.237043 12.742553 41 1 0 1.247749 9.385098 10.496592 42 1 0 4.631504 8.596183 4.970890 43 1 0 4.945272 6.938071 5.541990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.161832 0.000000 3 F 5.700684 5.463357 0.000000 4 O 2.822408 4.975013 4.262954 0.000000 5 H 2.823434 4.497519 4.603540 0.969262 0.000000 6 N 6.839462 5.785631 5.693234 4.231332 4.847249 7 N 6.530701 5.478373 3.689043 4.036951 4.713473 8 N 5.301438 5.535161 3.761797 2.876007 3.677079 9 N 2.617234 7.710831 4.764032 4.229442 4.278641 10 N 9.377485 14.729018 11.619059 11.769357 11.683867 11 C 7.282397 5.606748 4.941249 4.633345 5.250433 12 C 5.556779 5.715544 5.041054 3.065280 3.802070 13 C 4.259317 5.863771 3.012361 2.363246 3.221677 14 C 3.357896 4.934733 2.865474 1.419046 1.966295 15 C 4.591344 3.633609 2.375908 2.479432 2.557633 16 C 5.111380 2.356972 3.647710 2.807965 2.528468 17 C 6.404071 1.357183 4.106830 4.197880 3.862997 18 C 7.145521 2.382069 3.642590 5.091134 4.873210 19 C 6.794786 3.637986 2.380107 4.916253 4.889986 20 C 5.608270 4.082056 1.384926 3.786654 3.915678 21 C 2.828025 5.851517 2.888484 2.408673 2.701797 22 C 1.789202 6.721795 4.199304 2.885510 3.001233 23 C 1.694366 8.494852 6.632454 4.465432 4.399894 24 C 2.575803 8.626328 6.090928 4.930504 4.903648 25 C 4.009977 9.858962 7.095933 6.393947 6.343617 26 C 4.695607 10.937417 8.454496 7.341378 7.256301 27 C 6.077857 12.119234 9.471841 8.685124 8.592855 28 C 6.790355 12.332627 9.328145 9.181167 9.107514 29 C 6.342929 11.393219 8.119879 8.449884 8.405814 30 C 5.033399 10.131742 6.914954 7.063821 7.035802 31 C 8.217154 13.645935 10.574852 10.608807 10.527905 32 H 8.333594 5.911594 5.523899 5.651545 6.210140 33 H 4.982286 6.095850 5.626924 2.762272 3.488761 34 H 4.815984 2.563991 4.546886 2.461183 2.020434 35 H 8.144579 2.596687 4.554198 6.133969 5.854803 36 H 3.775649 6.126283 2.214536 3.386462 3.660303 37 H 2.425558 9.272814 7.700486 5.240191 5.130635 38 H 4.402037 10.969203 8.839775 7.183147 7.082681 39 H 6.759489 12.972892 10.497096 9.465313 9.356074 40 H 7.178750 11.750292 8.251005 9.081271 9.050861 41 H 4.993598 9.464739 5.976921 6.638964 6.644186 42 H 4.927963 6.253425 2.344728 3.314381 4.083934 43 H 3.876607 6.761038 3.895347 2.543950 3.487610 6 7 8 9 10 6 N 0.000000 7 N 2.270800 0.000000 8 N 2.198397 1.363891 0.000000 9 N 8.038294 6.971431 6.041455 0.000000 10 N 15.596952 14.411019 13.552083 7.626880 0.000000 11 C 1.364915 1.324106 2.093493 8.052431 15.574271 12 C 1.324464 2.218179 1.351962 6.807944 14.334999 13 C 3.613009 2.450128 1.449747 4.666043 12.118978 14 C 4.388531 3.428337 2.505620 3.796851 11.414395 15 C 4.562088 3.361752 2.990737 4.693171 12.135698 16 C 4.562467 3.910462 3.608773 5.633838 13.002372 17 C 5.290467 4.541069 4.604326 6.678641 13.800573 18 C 5.986404 4.762511 5.094358 6.929041 13.788158 19 C 5.960313 4.300060 4.660246 6.211178 13.005633 20 C 5.277537 3.565950 3.633411 5.094075 12.193011 21 C 5.812115 4.647780 3.792090 2.385604 9.960185 22 C 6.766709 5.871251 4.855625 1.346598 8.930341 23 C 8.474629 7.997995 6.813690 2.311884 7.791320 24 C 8.891493 8.053583 7.007280 1.342804 6.876332 25 C 10.315481 9.364538 8.373150 2.445634 5.400926 26 C 11.303315 10.526651 9.455520 3.728004 4.841865 27 C 12.625325 11.752532 10.726218 4.873462 3.516116 28 C 13.045260 11.945747 11.035283 5.078826 2.596671 29 C 12.206131 10.940791 10.129174 4.232198 3.517649 30 C 10.836315 9.617332 8.776691 2.844527 4.841963 31 C 14.451291 13.299909 12.419982 6.480073 1.163852 32 H 2.156315 2.102861 3.136277 9.010168 16.500962 33 H 2.153092 3.245093 2.137845 6.586859 14.015000 34 H 4.379287 4.265967 3.732664 5.833166 13.223621 35 H 6.816500 5.654388 6.100073 7.862972 14.478343 36 H 6.325078 4.809649 4.209308 2.559861 9.755599 37 H 9.186950 8.891758 7.656406 3.347075 7.723730 38 H 11.142458 10.580935 9.425661 4.085380 5.639589 39 H 13.414461 12.651779 11.577998 5.835120 3.499061 40 H 12.709878 11.290113 10.584006 4.869780 3.500693 41 H 10.255952 8.881618 8.146436 2.485280 5.658080 42 H 4.219220 2.510259 2.057323 4.773976 11.994193 43 H 3.989852 3.243086 2.081199 4.525441 11.799495 11 12 13 14 15 11 C 0.000000 12 C 2.097762 0.000000 13 C 3.487098 2.533186 0.000000 14 C 4.367677 3.299795 1.559801 0.000000 15 C 4.252924 3.832120 2.579025 1.571207 0.000000 16 C 4.427370 4.045228 3.617170 2.578136 1.401543 17 C 4.944525 5.057676 4.761682 3.850175 2.403321 18 C 5.339782 5.809287 5.142721 4.382339 2.811178 19 C 5.167939 5.643390 4.467943 3.878525 2.437607 20 C 4.617684 4.717719 3.187455 2.598252 1.398738 21 C 5.723223 4.672140 2.499529 1.485813 2.455874 22 C 6.868192 5.530346 3.559497 2.580554 3.656352 23 C 8.849207 7.175908 5.622797 4.757499 5.902214 24 C 9.058634 7.611725 5.672246 4.815454 5.816553 25 C 10.424644 9.038361 6.993918 6.188040 7.095762 26 C 11.526994 10.000668 8.114086 7.325499 8.307624 27 C 12.796677 11.326278 9.352639 8.588444 9.507559 28 C 13.072799 11.776410 9.616964 8.875406 9.663873 29 C 12.117925 10.977828 8.698072 7.968345 8.649596 30 C 10.773125 9.607125 7.354738 6.592153 7.316002 31 C 14.448959 13.186382 10.992143 10.272859 11.020753 32 H 1.081484 3.141199 4.475222 5.326833 5.009706 33 H 3.157121 1.079710 2.862994 3.405974 4.220249 34 H 4.568179 3.819562 3.855346 2.805910 2.181701 35 H 6.124428 6.764705 6.215819 5.467675 3.896678 36 H 6.010395 5.286360 2.908312 2.197133 2.686549 37 H 9.670036 7.889229 6.533869 5.705105 6.866891 38 H 11.492868 9.830221 8.156693 7.371628 8.444125 39 H 13.656967 12.104000 10.230368 9.474179 10.437367 40 H 12.513580 11.522532 9.151789 8.461198 9.020000 41 H 10.080815 9.076916 6.726775 5.984213 6.583204 42 H 3.759396 3.343706 1.087075 2.183742 2.840299 43 H 4.118059 2.776698 1.092144 2.162213 3.509455 16 17 18 19 20 16 C 0.000000 17 C 1.390035 0.000000 18 C 2.440695 1.398518 0.000000 19 C 2.808068 2.398088 1.387839 0.000000 20 C 2.397997 2.724909 2.376262 1.370902 0.000000 21 C 3.577791 4.712403 5.019668 4.306906 3.025136 22 C 4.543564 5.717808 6.143689 5.536831 4.328734 23 C 6.511285 7.711314 8.314190 7.863772 6.715409 24 C 6.614992 7.706689 8.080420 7.463105 6.356573 25 C 7.925278 8.929109 9.184115 8.504309 7.474721 26 C 9.048891 10.089750 10.438272 9.827478 8.788566 27 C 10.278838 11.257714 11.516423 10.860644 9.877657 28 C 10.521204 11.399061 11.488224 10.738201 9.837012 29 C 9.578099 10.391345 10.366274 9.545610 8.687158 30 C 8.249062 9.118605 9.160776 8.359513 7.433189 31 C 11.884236 12.714772 12.743290 11.972897 11.123851 32 H 5.087469 5.351698 5.603237 5.501224 5.183498 33 H 4.368022 5.522784 6.421190 6.305590 5.294517 34 H 1.082583 2.133493 3.405769 3.889309 3.399870 35 H 3.405000 2.141961 1.089477 2.180208 3.383183 36 H 3.964132 4.878265 4.876595 3.928954 2.712160 37 H 7.374197 8.581636 9.262035 8.880196 7.745297 38 H 9.090093 10.198915 10.684297 10.162639 9.081297 39 H 11.157835 12.161331 12.480564 11.867261 10.872630 40 H 9.993203 10.709213 10.544922 9.659847 8.892763 41 H 7.586544 8.387156 8.315941 7.441945 6.555880 42 H 4.076377 5.031935 5.115810 4.194144 2.942485 43 H 4.483387 5.720444 6.183861 5.514674 4.197507 21 22 23 24 25 21 C 0.000000 22 C 1.382527 0.000000 23 C 3.806600 2.439181 0.000000 24 C 3.540895 2.236367 1.408210 0.000000 25 C 4.822616 3.621697 2.562124 1.475623 0.000000 26 C 6.044195 4.749779 3.027476 2.514901 1.405295 27 C 7.245954 6.010511 4.415544 3.787416 2.428232 28 C 7.443501 6.358536 5.234035 4.279694 2.804256 29 C 6.495785 5.572145 4.986037 3.768911 2.428427 30 C 5.126523 4.185046 3.809232 2.487914 1.406048 31 C 8.826488 7.775609 6.641321 5.712492 4.237074 32 H 6.657182 7.855075 9.893824 10.059479 11.406722 33 H 4.674854 5.284714 6.615412 7.224729 8.671165 34 H 3.900931 4.643261 6.316813 6.648519 8.022483 35 H 6.057863 7.143900 9.266594 9.000923 10.045820 36 H 1.084071 2.088356 4.471959 3.878714 4.939980 37 H 4.853333 3.501912 1.080801 2.240315 2.945856 38 H 6.226999 4.864260 2.719606 2.752384 2.170013 39 H 8.179766 6.897812 5.066688 4.662027 3.410752 40 H 6.975904 6.212721 5.931275 4.636148 3.411567 41 H 4.499382 3.798658 4.086613 2.679718 2.153073 42 H 2.704511 3.887365 6.098300 5.905741 7.101603 43 H 2.758756 3.453994 5.182102 5.353844 6.669224 26 27 28 29 30 26 C 0.000000 27 C 1.388850 0.000000 28 C 2.417012 1.405022 0.000000 29 C 2.797591 2.434065 1.405859 0.000000 30 C 2.422836 2.796991 2.416563 1.387836 0.000000 31 C 3.726457 2.457377 1.432819 2.458941 3.726488 32 H 12.539939 13.793884 14.022768 13.025004 11.693918 33 H 9.519626 10.873053 11.438914 10.750516 9.381090 34 H 9.031617 10.316278 10.698391 9.868275 8.519669 35 H 11.296769 12.330870 12.250558 11.111573 9.958934 36 H 6.271578 7.347251 7.338975 6.242899 4.939909 37 H 2.889052 4.225449 5.279065 5.317343 4.327066 38 H 1.083892 2.131003 3.391051 3.881351 3.413324 39 H 2.149266 1.083964 2.161388 3.416135 3.880946 40 H 3.881724 3.415900 2.161863 1.084143 2.149185 41 H 3.401961 3.880162 3.400874 2.146305 1.083210 42 H 8.308232 9.460734 9.573468 8.551621 7.262297 43 H 7.681528 8.933465 9.294369 8.482563 7.155663 31 32 33 34 35 31 C 0.000000 32 H 15.385411 0.000000 33 H 12.859347 4.171927 0.000000 34 H 12.088083 5.298941 3.920989 0.000000 35 H 13.463577 6.241907 7.401004 4.269859 0.000000 36 H 8.659613 6.851567 5.457616 4.524323 5.862390 37 H 6.613652 10.729607 7.223535 7.072499 10.200339 38 H 4.586452 12.534480 9.246160 8.944601 11.570283 39 H 2.679826 14.672781 11.585022 11.127297 13.296663 40 H 2.681401 13.371554 11.381854 10.383308 11.233054 41 H 4.602384 10.956590 8.962463 7.970815 9.099768 42 H 10.899219 4.603374 3.842698 4.548665 6.151348 43 H 10.671267 5.145314 2.774852 4.544126 7.265007 36 37 38 39 40 36 H 0.000000 37 H 5.549963 0.000000 38 H 6.626454 2.215565 0.000000 39 H 8.347402 4.664969 2.451981 0.000000 40 H 6.565733 6.342357 4.965452 4.311309 0.000000 41 H 4.133444 4.814115 4.308248 4.964124 2.477566 42 H 2.689306 7.071783 8.481384 10.392161 8.889068 43 H 3.310148 6.012383 7.645554 9.754150 9.014341 41 42 43 41 H 0.000000 42 H 6.527295 0.000000 43 H 6.648887 1.781555 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099196 0.0578115 0.0546256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6904549252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.001394 -0.000769 0.000431 Rot= 1.000000 0.000013 -0.000004 -0.000052 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3365 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2182 415. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116954 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003618 -0.000007054 0.000001107 2 9 0.000000830 0.000003600 0.000002792 3 9 0.000010918 0.000006440 0.000012442 4 8 -0.000007357 -0.000004847 -0.000005711 5 1 0.000004370 0.000000869 0.000004315 6 7 -0.000005717 -0.000001543 0.000004694 7 7 0.000008866 -0.000002218 -0.000000633 8 7 -0.000013064 -0.000001623 0.000004374 9 7 -0.000000295 -0.000005971 -0.000005090 10 7 -0.000000584 0.000000818 0.000003674 11 6 -0.000001633 0.000004303 -0.000004212 12 6 0.000009206 -0.000004172 -0.000008846 13 6 0.000000203 -0.000005182 -0.000000602 14 6 0.000005157 0.000008609 -0.000001723 15 6 0.000002749 -0.000005405 0.000001590 16 6 -0.000002413 0.000006780 -0.000005020 17 6 -0.000002295 -0.000007606 -0.000004624 18 6 0.000001653 0.000011229 0.000003554 19 6 0.000007860 -0.000005526 0.000006785 20 6 -0.000019266 -0.000001596 -0.000018273 21 6 -0.000004499 -0.000001163 0.000004726 22 6 0.000002525 0.000013910 0.000000252 23 6 0.000001998 0.000003643 0.000001466 24 6 -0.000000880 -0.000003695 -0.000001873 25 6 -0.000000702 -0.000002850 0.000004374 26 6 0.000000449 -0.000001839 -0.000003139 27 6 -0.000000261 -0.000001956 0.000003576 28 6 -0.000001101 0.000000648 0.000003379 29 6 0.000001409 0.000002314 -0.000002112 30 6 0.000001929 0.000001414 0.000001786 31 6 0.000005885 -0.000003857 -0.000005239 32 1 -0.000001184 -0.000000169 0.000000143 33 1 -0.000002603 0.000002132 0.000000436 34 1 0.000000657 0.000002190 0.000005491 35 1 0.000000222 -0.000000311 0.000000494 36 1 -0.000000216 -0.000000057 -0.000003275 37 1 -0.000000367 0.000000277 -0.000001056 38 1 -0.000001167 0.000001474 0.000000959 39 1 0.000000267 0.000000109 -0.000001145 40 1 0.000002028 -0.000001419 0.000000237 41 1 0.000001099 -0.000000667 0.000000741 42 1 -0.000000757 -0.000002184 -0.000000931 43 1 -0.000000303 0.000002153 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019266 RMS 0.000004849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016722 RMS 0.000002295 Search for a local minimum. Step number 17 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.99D-09 DEPred=-6.57D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.27D-03 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00249 0.00768 0.00958 0.01094 Eigenvalues --- 0.01216 0.01467 0.01503 0.01640 0.01732 Eigenvalues --- 0.01751 0.01761 0.01946 0.02014 0.02018 Eigenvalues --- 0.02022 0.02083 0.02088 0.02124 0.02127 Eigenvalues --- 0.02129 0.02150 0.02159 0.02165 0.02206 Eigenvalues --- 0.02243 0.02308 0.02353 0.02402 0.02444 Eigenvalues --- 0.02470 0.03164 0.03692 0.04373 0.04967 Eigenvalues --- 0.05504 0.06515 0.06770 0.06932 0.07641 Eigenvalues --- 0.08000 0.08247 0.09419 0.12266 0.13061 Eigenvalues --- 0.15736 0.15810 0.15978 0.16000 0.16003 Eigenvalues --- 0.16004 0.16008 0.16017 0.16081 0.16239 Eigenvalues --- 0.16528 0.17873 0.20107 0.22022 0.22107 Eigenvalues --- 0.22829 0.22997 0.23220 0.23699 0.23872 Eigenvalues --- 0.23894 0.24064 0.24601 0.24872 0.24970 Eigenvalues --- 0.25078 0.25131 0.25164 0.25775 0.26167 Eigenvalues --- 0.26817 0.28354 0.31168 0.32849 0.33709 Eigenvalues --- 0.34391 0.34791 0.35010 0.35146 0.35293 Eigenvalues --- 0.35378 0.35397 0.35521 0.35563 0.35722 Eigenvalues --- 0.35897 0.35985 0.36245 0.37169 0.38620 Eigenvalues --- 0.38798 0.39983 0.40676 0.41229 0.41919 Eigenvalues --- 0.42585 0.44117 0.44458 0.44867 0.45065 Eigenvalues --- 0.45808 0.46099 0.46140 0.46508 0.47820 Eigenvalues --- 0.48811 0.50131 0.50300 0.50875 0.51375 Eigenvalues --- 0.52525 0.53568 0.54658 0.54964 0.56332 Eigenvalues --- 0.58848 0.64287 1.25959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.31057545D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94299 -0.94299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00098312 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38110 0.00001 -0.00001 0.00001 0.00000 3.38110 R2 3.20189 -0.00000 0.00000 0.00001 0.00001 3.20190 R3 2.56470 -0.00000 -0.00000 -0.00000 -0.00001 2.56470 R4 2.61713 0.00002 -0.00001 0.00002 0.00001 2.61714 R5 1.83164 -0.00001 -0.00001 0.00000 -0.00001 1.83163 R6 2.68161 0.00000 -0.00001 -0.00000 -0.00001 2.68160 R7 2.57932 0.00000 0.00000 -0.00000 0.00000 2.57932 R8 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R9 2.57738 0.00000 -0.00000 0.00000 0.00000 2.57738 R10 2.50220 -0.00000 0.00000 -0.00000 0.00000 2.50220 R11 2.55484 0.00000 -0.00000 0.00000 0.00000 2.55484 R12 2.73962 0.00000 -0.00001 0.00000 -0.00000 2.73962 R13 2.54470 -0.00000 -0.00001 -0.00000 -0.00001 2.54469 R14 2.53753 0.00000 0.00001 0.00000 0.00001 2.53754 R15 2.19936 0.00000 0.00000 -0.00000 0.00000 2.19936 R16 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R17 2.04036 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94760 -0.00000 -0.00001 -0.00000 -0.00001 2.94758 R19 2.05427 -0.00000 -0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 -0.00000 -0.00000 0.00000 -0.00000 2.06385 R21 2.96915 -0.00000 0.00003 0.00001 0.00004 2.96919 R22 2.80778 0.00000 -0.00000 0.00000 -0.00000 2.80778 R23 2.64853 -0.00000 -0.00000 0.00000 -0.00000 2.64853 R24 2.64323 -0.00000 0.00000 -0.00001 -0.00000 2.64323 R25 2.62678 -0.00000 -0.00000 -0.00000 -0.00001 2.62678 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R27 2.64282 0.00001 0.00001 0.00000 0.00002 2.64283 R28 2.62264 -0.00000 -0.00000 -0.00000 -0.00001 2.62263 R29 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R30 2.59063 -0.00001 -0.00000 -0.00001 -0.00001 2.59062 R31 2.61260 -0.00000 0.00001 0.00000 0.00001 2.61261 R32 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R33 2.66113 -0.00000 -0.00001 -0.00000 -0.00001 2.66112 R34 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R35 2.78852 0.00000 0.00001 0.00001 0.00002 2.78854 R36 2.65562 -0.00000 -0.00000 0.00000 -0.00000 2.65562 R37 2.65705 0.00000 0.00000 0.00000 0.00001 2.65705 R38 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R39 2.04826 -0.00000 -0.00001 -0.00000 -0.00001 2.04825 R40 2.65511 0.00000 0.00000 0.00000 0.00000 2.65511 R41 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R42 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R43 2.70764 -0.00000 -0.00001 -0.00000 -0.00001 2.70763 R44 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R45 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 -0.00000 -0.00000 -0.00000 2.04697 A1 1.55059 0.00000 -0.00000 0.00000 0.00000 1.55059 A2 1.90917 0.00000 0.00001 0.00000 0.00002 1.90918 A3 1.78921 0.00000 0.00000 0.00000 0.00000 1.78921 A4 1.78542 0.00000 0.00000 0.00000 0.00001 1.78543 A5 1.91151 -0.00000 -0.00000 -0.00000 -0.00001 1.91150 A6 2.11315 -0.00000 0.00001 -0.00001 0.00000 2.11315 A7 2.25823 0.00001 -0.00001 0.00002 0.00000 2.25824 A8 1.96378 0.00000 0.00000 0.00001 0.00001 1.96379 A9 2.01101 -0.00000 -0.00000 -0.00000 -0.00001 2.01100 A10 2.15046 0.00000 0.00001 0.00000 0.00001 2.15047 A11 2.12169 0.00000 -0.00000 0.00000 -0.00000 2.12169 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21420 0.00000 0.00000 0.00000 0.00000 2.21421 A14 2.14136 -0.00000 -0.00000 -0.00000 -0.00001 2.14135 A15 1.96653 0.00000 -0.00001 0.00001 0.00000 1.96653 A16 1.87665 -0.00000 0.00002 -0.00002 0.00000 1.87665 A17 1.90437 0.00000 -0.00001 0.00001 0.00000 1.90438 A18 1.91803 -0.00000 0.00002 -0.00002 0.00000 1.91803 A19 1.88390 -0.00000 -0.00002 0.00001 -0.00001 1.88389 A20 1.91418 -0.00000 -0.00000 -0.00000 -0.00001 1.91417 A21 1.83084 -0.00000 -0.00001 0.00001 -0.00000 1.83084 A22 1.95350 0.00000 -0.00001 0.00000 -0.00000 1.95349 A23 1.95495 0.00000 0.00000 0.00001 0.00001 1.95496 A24 1.93582 0.00000 0.00003 -0.00001 0.00002 1.93583 A25 1.92485 0.00000 0.00006 0.00000 0.00006 1.92491 A26 1.86524 -0.00000 -0.00007 -0.00001 -0.00008 1.86516 A27 2.09745 0.00000 -0.00002 0.00000 -0.00001 2.09744 A28 2.12837 -0.00000 0.00001 -0.00001 0.00001 2.12838 A29 2.05629 -0.00000 0.00000 0.00000 0.00001 2.05629 A30 2.07413 0.00000 0.00000 -0.00000 0.00000 2.07414 A31 2.13531 -0.00001 -0.00000 -0.00001 -0.00002 2.13529 A32 2.07258 0.00000 -0.00000 0.00002 0.00002 2.07259 A33 2.06244 0.00000 0.00000 0.00000 0.00001 2.06245 A34 2.08784 0.00000 0.00001 -0.00000 0.00000 2.08784 A35 2.13192 -0.00000 -0.00001 0.00000 -0.00001 2.13191 A36 2.07310 -0.00000 0.00000 -0.00000 0.00000 2.07310 A37 2.06491 -0.00000 -0.00001 0.00000 -0.00001 2.06490 A38 2.14409 0.00000 0.00000 0.00000 0.00001 2.14410 A39 2.07585 0.00000 0.00000 0.00001 0.00001 2.07586 A40 2.04539 -0.00000 0.00001 -0.00000 0.00001 2.04539 A41 2.08497 0.00000 -0.00000 0.00000 0.00000 2.08497 A42 2.15216 0.00000 -0.00001 -0.00000 -0.00001 2.15216 A43 2.23739 0.00000 0.00000 0.00001 0.00001 2.23740 A44 2.03578 -0.00000 -0.00000 -0.00001 -0.00001 2.03577 A45 2.01001 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96155 -0.00000 0.00000 -0.00001 -0.00001 1.96154 A47 2.19343 -0.00000 0.00000 -0.00000 0.00000 2.19343 A48 2.12718 0.00000 -0.00001 0.00001 0.00000 2.12718 A49 1.95323 0.00000 0.00000 -0.00000 -0.00000 1.95323 A50 2.09852 -0.00000 -0.00004 0.00000 -0.00003 2.09848 A51 2.23142 -0.00000 0.00004 -0.00000 0.00004 2.23146 A52 1.99559 -0.00000 -0.00001 -0.00000 -0.00001 1.99558 A53 2.09996 0.00000 -0.00002 0.00000 -0.00002 2.09994 A54 2.18761 -0.00000 0.00003 -0.00000 0.00003 2.18763 A55 2.12211 0.00000 0.00002 0.00000 0.00002 2.12213 A56 2.08343 -0.00000 -0.00001 -0.00000 -0.00001 2.08342 A57 2.07764 -0.00000 -0.00001 -0.00000 -0.00001 2.07763 A58 2.10651 0.00000 0.00001 0.00000 0.00001 2.10652 A59 2.10813 0.00000 0.00001 0.00000 0.00002 2.10815 A60 2.06854 -0.00000 -0.00002 -0.00000 -0.00002 2.06851 A61 2.09073 -0.00000 0.00000 -0.00000 0.00000 2.09073 A62 2.09824 0.00000 -0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A64 2.09407 0.00000 -0.00000 0.00000 -0.00000 2.09406 A65 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A66 2.09515 0.00000 0.00000 0.00000 0.00001 2.09516 A67 2.09030 -0.00000 -0.00000 0.00000 -0.00000 2.09030 A68 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A69 2.09936 0.00000 -0.00000 -0.00000 -0.00000 2.09936 A70 2.10712 0.00000 0.00001 0.00000 0.00001 2.10712 A71 2.08019 -0.00000 -0.00000 -0.00000 -0.00000 2.08018 A72 2.09588 -0.00000 -0.00001 0.00000 -0.00001 2.09588 A73 3.14181 0.00000 -0.00001 0.00001 -0.00000 3.14181 A74 3.14143 -0.00000 0.00007 -0.00006 0.00001 3.14144 D1 -0.00665 -0.00000 0.00003 0.00000 0.00003 -0.00662 D2 3.08656 -0.00000 0.00005 -0.00002 0.00003 3.08660 D3 0.00145 0.00000 0.00001 -0.00000 0.00000 0.00146 D4 3.13725 0.00000 0.00013 0.00001 0.00014 3.13739 D5 -2.91126 -0.00000 0.00012 -0.00017 -0.00005 -2.91131 D6 -0.81073 -0.00000 0.00014 -0.00018 -0.00004 -0.81077 D7 1.28384 -0.00000 0.00006 -0.00018 -0.00013 1.28371 D8 0.00212 -0.00000 0.00005 -0.00011 -0.00006 0.00206 D9 3.13632 -0.00000 0.00002 -0.00004 -0.00003 3.13629 D10 -0.00411 0.00000 -0.00007 0.00018 0.00011 -0.00401 D11 3.13766 -0.00000 0.00001 -0.00000 0.00001 3.13767 D12 -0.00324 0.00000 -0.00005 0.00012 0.00007 -0.00317 D13 -3.12081 0.00000 0.00001 0.00002 0.00003 -3.12078 D14 0.00067 -0.00000 -0.00000 -0.00000 -0.00000 0.00067 D15 -3.13365 -0.00000 0.00003 -0.00007 -0.00004 -3.13369 D16 0.00487 -0.00000 0.00008 -0.00020 -0.00012 0.00476 D17 -3.13689 -0.00000 0.00000 -0.00003 -0.00002 -3.13692 D18 3.11984 -0.00000 0.00002 -0.00009 -0.00007 3.11977 D19 -0.02192 0.00000 -0.00006 0.00008 0.00002 -0.02190 D20 1.78886 0.00000 -0.00019 0.00012 -0.00007 1.78879 D21 -0.32722 0.00000 -0.00022 0.00015 -0.00007 -0.32730 D22 -2.40219 0.00000 -0.00022 0.00015 -0.00007 -2.40226 D23 -1.32344 -0.00000 -0.00012 0.00000 -0.00011 -1.32356 D24 2.84366 -0.00000 -0.00015 0.00003 -0.00012 2.84354 D25 0.76870 0.00000 -0.00015 0.00003 -0.00012 0.76858 D26 0.01023 0.00000 -0.00006 0.00000 -0.00006 0.01017 D27 -3.08509 0.00000 -0.00008 0.00002 -0.00006 -3.08515 D28 -0.00930 -0.00000 0.00007 -0.00001 0.00006 -0.00924 D29 3.14066 -0.00000 0.00002 -0.00001 0.00001 3.14067 D30 1.12966 0.00000 -0.00007 0.00017 0.00010 1.12976 D31 -0.98256 0.00000 -0.00007 0.00017 0.00010 -0.98246 D32 -3.04544 0.00000 -0.00004 0.00019 0.00015 -3.04530 D33 -3.06118 0.00000 -0.00003 0.00014 0.00011 -3.06107 D34 1.10979 -0.00000 -0.00003 0.00014 0.00011 1.10990 D35 -0.95310 0.00000 -0.00001 0.00016 0.00016 -0.95294 D36 -0.97427 -0.00000 -0.00004 0.00014 0.00010 -0.97417 D37 -3.08648 -0.00000 -0.00004 0.00013 0.00010 -3.08639 D38 1.13381 -0.00000 -0.00001 0.00016 0.00015 1.13396 D39 -0.03799 -0.00000 0.00009 -0.00004 0.00005 -0.03794 D40 -3.12873 -0.00000 0.00007 -0.00003 0.00004 -3.12869 D41 2.00020 -0.00000 0.00009 -0.00003 0.00006 2.00025 D42 -1.09054 -0.00000 0.00007 -0.00003 0.00005 -1.09050 D43 -2.18427 0.00000 0.00014 -0.00005 0.00009 -2.18419 D44 1.00817 -0.00000 0.00012 -0.00004 0.00008 1.00825 D45 0.12599 0.00000 -0.00020 0.00009 -0.00011 0.12588 D46 -3.01633 0.00000 -0.00011 0.00008 -0.00003 -3.01635 D47 -1.90609 0.00000 -0.00023 0.00008 -0.00015 -1.90624 D48 1.23478 0.00000 -0.00013 0.00006 -0.00007 1.23471 D49 2.27136 0.00000 -0.00025 0.00010 -0.00016 2.27121 D50 -0.87095 0.00000 -0.00016 0.00009 -0.00008 -0.87102 D51 -3.11202 0.00000 -0.00002 0.00003 0.00001 -3.11201 D52 -0.02292 0.00000 -0.00002 0.00003 0.00001 -0.02291 D53 -0.01922 0.00000 0.00000 0.00002 0.00002 -0.01920 D54 3.06988 0.00000 -0.00000 0.00002 0.00002 3.06990 D55 0.04914 -0.00000 0.00003 -0.00003 0.00000 0.04914 D56 -3.13201 -0.00000 0.00004 -0.00004 -0.00001 -3.13201 D57 -3.04275 -0.00000 0.00002 -0.00002 -0.00001 -3.04275 D58 0.05929 -0.00000 0.00002 -0.00004 -0.00002 0.05927 D59 -3.14038 0.00000 -0.00002 0.00002 0.00001 -3.14037 D60 -0.04660 -0.00000 -0.00003 0.00001 -0.00002 -0.04663 D61 0.05180 -0.00000 -0.00002 0.00002 0.00000 0.05180 D62 -3.13761 -0.00000 -0.00003 0.00000 -0.00002 -3.13764 D63 -3.11550 -0.00000 0.00002 -0.00003 -0.00001 -3.11551 D64 0.07479 -0.00000 0.00004 -0.00002 0.00002 0.07481 D65 0.07458 -0.00000 0.00004 -0.00001 0.00002 0.07460 D66 -3.01831 0.00000 0.00005 -0.00000 0.00005 -3.01827 D67 -0.03477 -0.00000 -0.00001 -0.00000 -0.00002 -0.03479 D68 3.05578 -0.00000 -0.00003 -0.00002 -0.00004 3.05574 D69 3.06934 0.00000 -0.00001 0.00001 0.00000 3.06934 D70 -0.03184 0.00000 -0.00002 0.00003 0.00001 -0.03183 D71 0.06538 -0.00000 0.00017 0.00002 0.00019 0.06556 D72 -3.12889 -0.00000 0.00020 -0.00001 0.00019 -3.12870 D73 -3.07551 -0.00000 0.00008 0.00003 0.00011 -3.07540 D74 0.01341 -0.00000 0.00011 0.00000 0.00011 0.01352 D75 0.00406 -0.00000 -0.00004 0.00001 -0.00004 0.00402 D76 3.13681 -0.00000 0.00001 0.00001 0.00002 3.13682 D77 -3.13119 -0.00000 -0.00018 -0.00001 -0.00019 -3.13137 D78 0.00156 0.00000 -0.00013 -0.00000 -0.00013 0.00143 D79 -3.09122 -0.00000 -0.00147 -0.00006 -0.00153 -3.09275 D80 0.05051 -0.00000 -0.00142 -0.00006 -0.00148 0.04902 D81 0.05971 -0.00000 -0.00152 -0.00006 -0.00159 0.05812 D82 -3.08175 -0.00000 -0.00147 -0.00007 -0.00154 -3.08329 D83 -3.13937 -0.00000 -0.00000 -0.00000 -0.00001 -3.13938 D84 0.00650 -0.00000 -0.00012 -0.00001 -0.00012 0.00638 D85 0.00208 0.00000 -0.00005 0.00000 -0.00005 0.00203 D86 -3.13523 -0.00000 -0.00016 -0.00000 -0.00016 -3.13539 D87 3.13953 0.00000 0.00000 0.00000 0.00000 3.13954 D88 -0.00092 0.00000 -0.00001 0.00000 -0.00001 -0.00092 D89 -0.00193 -0.00000 0.00005 -0.00000 0.00005 -0.00188 D90 3.14081 -0.00000 0.00003 -0.00000 0.00003 3.14084 D91 -0.00070 -0.00000 0.00002 -0.00000 0.00002 -0.00068 D92 -3.14088 -0.00000 -0.00002 -0.00000 -0.00002 -3.14090 D93 3.13671 0.00000 0.00013 0.00000 0.00013 3.13684 D94 -0.00347 0.00000 0.00009 0.00000 0.00009 -0.00338 D95 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00086 D96 3.14111 0.00000 -0.00001 0.00001 -0.00000 3.14111 D97 3.13932 0.00000 0.00005 0.00000 0.00005 3.13937 D98 -0.00189 0.00000 0.00003 0.00001 0.00003 -0.00185 D99 0.00103 -0.00000 -0.00001 -0.00000 -0.00002 0.00101 D100 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D101 -3.14096 -0.00000 0.00001 -0.00001 0.00000 -3.14096 D102 0.00012 -0.00000 0.00002 -0.00000 0.00002 0.00014 D103 0.00039 0.00000 -0.00002 0.00000 -0.00001 0.00037 D104 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D105 -3.14069 -0.00000 -0.00003 -0.00000 -0.00003 -3.14072 D106 -0.00025 -0.00000 -0.00002 0.00000 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.006142 0.000006 NO RMS Displacement 0.000983 0.000004 NO Predicted change in Energy=-5.374957D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177009 5.333201 7.729721 2 9 0 -0.351868 7.447783 1.371811 3 9 0 2.904735 10.174121 4.808379 4 8 0 2.673791 5.922401 5.014511 5 1 0 1.725422 5.727116 4.970684 6 7 0 5.254983 6.051041 1.664025 7 7 0 4.959855 8.131068 2.525941 8 7 0 4.757846 7.180797 3.483217 9 7 0 1.855498 7.719888 8.754521 10 7 0 -0.054137 9.153939 15.997847 11 6 0 5.253980 7.400816 1.461291 12 6 0 4.935578 5.953098 2.945658 13 6 0 4.379804 7.547751 4.833842 14 6 0 2.861715 7.325368 5.114746 15 6 0 1.978743 8.111062 4.079470 16 6 0 1.170147 7.414303 3.171164 17 6 0 0.427557 8.136122 2.243949 18 6 0 0.418958 9.534476 2.223764 19 6 0 1.246167 10.220484 3.101946 20 6 0 2.012044 9.506321 3.986684 21 6 0 2.506367 7.839912 6.462563 22 6 0 2.172086 7.117144 7.592721 23 6 0 1.758960 5.491891 9.364024 24 6 0 1.630373 6.841494 9.744914 25 6 0 1.270971 7.316926 11.094834 26 6 0 1.086365 6.424579 12.164641 27 6 0 0.745675 6.892251 13.427224 28 6 0 0.583959 8.271539 13.640542 29 6 0 0.768077 9.173139 12.577689 30 6 0 1.108238 8.695272 11.319907 31 6 0 0.231938 8.758314 14.941346 32 1 0 5.481852 7.856751 0.507454 33 1 0 4.822973 5.044223 3.517531 34 1 0 1.139472 6.332780 3.134429 35 1 0 -0.273061 10.037221 1.548993 36 1 0 2.506494 8.916775 6.587357 37 1 0 1.618797 4.613322 9.977702 38 1 0 1.210253 5.356980 12.024297 39 1 0 0.605775 6.197119 14.247099 40 1 0 0.643634 10.237358 12.742965 41 1 0 1.250654 9.385273 10.497132 42 1 0 4.631627 8.596350 4.970783 43 1 0 4.945693 6.938231 5.541678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.161682 0.000000 3 F 5.700731 5.463366 0.000000 4 O 2.822466 4.975004 4.262974 0.000000 5 H 2.823364 4.497523 4.603583 0.969258 0.000000 6 N 6.839729 5.785590 5.693015 4.231414 4.847342 7 N 6.530820 5.478439 3.688781 4.036989 4.713524 8 N 5.301616 5.535205 3.761657 2.876058 3.677138 9 N 2.617224 7.710441 4.764052 4.229448 4.278491 10 N 9.377525 14.728223 11.618946 11.769371 11.683676 11 C 7.282582 5.606759 4.940969 4.633407 5.250508 12 C 5.557088 5.715606 5.040941 3.065416 3.802222 13 C 4.259419 5.863819 3.012358 2.363235 3.221673 14 C 3.357922 4.934740 2.865503 1.419041 1.966297 15 C 4.591313 3.633607 2.375916 2.479442 2.557662 16 C 5.111282 2.356972 3.647720 2.807962 2.528479 17 C 6.403955 1.357180 4.106841 4.197874 3.863011 18 C 7.145419 2.382075 3.642591 5.091132 4.873234 19 C 6.794726 3.637987 2.380107 4.916252 4.890013 20 C 5.608250 4.082061 1.384931 3.786663 3.915712 21 C 2.828032 5.851412 2.888522 2.408678 2.701756 22 C 1.789202 6.721561 4.199339 2.885530 3.001127 23 C 1.694372 8.494503 6.632495 4.465481 4.399761 24 C 2.575803 8.625874 6.090959 4.930534 4.903483 25 C 4.009994 9.858392 7.095933 6.393976 6.343440 26 C 4.695650 10.936208 8.454593 7.341421 7.255885 27 C 6.077902 12.118011 9.471890 8.685158 8.592468 28 C 6.790394 12.331914 9.328073 9.181191 9.107331 29 C 6.342950 11.393104 8.119696 8.449894 8.405838 30 C 5.033411 10.131769 6.914795 7.063836 7.035872 31 C 8.217192 13.645167 10.574752 10.608822 10.527714 32 H 8.333753 5.911569 5.523558 5.651591 6.210196 33 H 4.982688 6.095916 5.626880 2.762450 3.488956 34 H 4.815843 2.564010 4.546885 2.461149 2.020396 35 H 8.144448 2.596688 4.554198 6.133962 5.854819 36 H 3.775653 6.126180 2.214561 3.386459 3.660277 37 H 2.425541 9.272489 7.700521 5.240226 5.130510 38 H 4.402110 10.967549 8.840000 7.183227 7.082080 39 H 6.759537 12.971286 10.497199 9.465349 9.355553 40 H 7.178762 11.750570 8.250711 9.081266 9.051017 41 H 4.993595 9.465380 5.976636 6.638971 6.644483 42 H 4.927984 6.253560 2.344759 3.314367 4.083935 43 H 3.876760 6.761034 3.895411 2.543885 3.487546 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198398 1.363891 0.000000 9 N 8.038451 6.971464 6.041597 0.000000 10 N 15.597218 14.411060 13.552286 7.626860 0.000000 11 C 1.364915 1.324106 2.093500 8.052496 15.574371 12 C 1.324461 2.218177 1.351963 6.808181 14.335351 13 C 3.613007 2.450128 1.449745 4.666205 12.119186 14 C 4.388522 3.428302 2.505614 3.796851 11.414366 15 C 4.561997 3.361678 2.990707 4.693006 12.135399 16 C 4.562438 3.910492 3.608807 5.633557 13.001885 17 C 5.290361 4.541065 4.604328 6.678309 13.799917 18 C 5.986215 4.762417 5.094309 6.928720 13.787458 19 C 5.960073 4.299874 4.660145 6.210948 13.005099 20 C 5.277344 3.565765 3.633314 5.093929 12.192675 21 C 5.812135 4.647727 3.792109 2.385604 9.960145 22 C 6.766851 5.871282 4.855742 1.346591 8.930328 23 C 8.474953 7.998148 6.813928 2.311880 7.791375 24 C 8.891760 8.053696 7.007501 1.342809 6.876347 25 C 10.315764 9.364647 8.373383 2.445632 5.400933 26 C 11.303975 10.527135 9.456150 3.728044 4.841862 27 C 12.625940 11.752955 10.726791 4.873484 3.516111 28 C 13.045538 11.945818 11.035503 5.078813 2.596668 29 C 12.206060 10.940501 10.129023 4.232144 3.517653 30 C 10.836213 9.617022 8.776502 2.844464 4.841964 31 C 14.451560 13.299959 12.420190 6.480053 1.163853 32 H 2.156319 2.102860 3.136282 9.010177 16.500974 33 H 2.153091 3.245089 2.137842 6.587196 14.015501 34 H 4.379372 4.266078 3.732749 5.832855 13.223130 35 H 6.816313 5.654313 6.100033 7.862596 14.477483 36 H 6.325016 4.809513 4.209263 2.559869 9.755532 37 H 9.187281 8.891904 7.656624 3.347081 7.723863 38 H 11.143465 10.581770 9.426653 4.085476 5.639564 39 H 13.415298 12.652419 11.578794 5.835156 3.499055 40 H 12.709552 11.289544 10.583584 4.869698 3.500706 41 H 10.255513 8.880940 8.145865 2.485164 5.658079 42 H 4.219220 2.510273 2.057322 4.774071 11.994309 43 H 3.989858 3.243105 2.081199 4.525776 11.799963 11 12 13 14 15 11 C 0.000000 12 C 2.097764 0.000000 13 C 3.487102 2.533188 0.000000 14 C 4.367649 3.299845 1.559793 0.000000 15 C 4.252822 3.832129 2.579049 1.571226 0.000000 16 C 4.427363 4.045299 3.617210 2.578144 1.401543 17 C 4.944450 5.057691 4.761721 3.850185 2.403319 18 C 5.339598 5.809239 5.142751 4.382351 2.811171 19 C 5.167672 5.643293 4.467958 3.878538 2.437597 20 C 4.617457 4.717646 3.187469 2.598273 1.398737 21 C 5.723190 4.672232 2.499571 1.485812 2.455818 22 C 6.868259 5.530559 3.559614 2.580563 3.656253 23 C 8.849427 7.176283 5.622982 4.757528 5.902108 24 C 9.058796 7.612063 5.672459 4.815474 5.816392 25 C 10.424804 9.038718 6.994150 6.188052 7.095556 26 C 11.527522 10.001419 8.114731 7.325593 8.307259 27 C 12.797148 11.326982 9.353223 8.588510 9.507179 28 C 13.072927 11.776770 9.617187 8.875394 9.663606 29 C 12.117705 10.977830 8.697909 7.968256 8.649477 30 C 10.772887 9.607085 7.354521 6.592066 7.315942 31 C 14.449069 13.186735 10.992356 10.272834 11.020463 32 H 1.081484 3.141203 4.475224 5.326784 5.009565 33 H 3.157123 1.079709 2.862993 3.406061 4.220299 34 H 4.568290 3.819713 3.855374 2.805888 2.181689 35 H 6.124255 6.764662 6.215854 5.467683 3.896668 36 H 6.010272 5.286379 2.908321 2.197121 2.686483 37 H 9.670261 7.889593 6.534013 5.705119 6.866796 38 H 11.493742 9.831332 8.157706 7.371823 8.443686 39 H 13.657656 12.104929 10.231173 9.474285 10.436900 40 H 12.513091 11.522278 9.151348 8.461046 9.019966 41 H 10.080234 9.076522 6.726137 5.984046 6.583321 42 H 3.759409 3.343695 1.087073 2.183737 2.840376 43 H 4.118080 2.776673 1.092143 2.162201 3.509470 16 17 18 19 20 16 C 0.000000 17 C 1.390032 0.000000 18 C 2.440693 1.398526 0.000000 19 C 2.808063 2.398092 1.387835 0.000000 20 C 2.398000 2.724917 2.376259 1.370897 0.000000 21 C 3.577700 4.712313 5.019586 4.306853 3.025104 22 C 4.543386 5.717610 6.143505 5.536706 4.328658 23 C 6.511060 7.711036 8.313929 7.863598 6.715318 24 C 6.614689 7.706316 8.080060 7.462856 6.356429 25 C 7.924910 8.928639 9.183645 8.503971 7.474519 26 C 9.048161 10.088783 10.437334 9.826845 8.788231 27 C 10.278107 11.256734 11.515451 10.859972 9.877289 28 C 10.520759 11.398471 11.487605 10.737734 9.836722 29 C 9.577990 10.391225 10.366109 9.545429 8.686992 30 C 8.249044 9.118607 9.160741 8.359437 7.433089 31 C 11.883762 12.714137 12.742618 11.972385 11.123530 32 H 5.087426 5.351575 5.602979 5.500876 5.183212 33 H 4.368111 5.522819 6.421180 6.305547 5.294501 34 H 1.082582 2.133500 3.405776 3.889304 3.399866 35 H 3.404993 2.141963 1.089476 2.180206 3.383179 36 H 3.964041 4.878175 4.876506 3.928890 2.712111 37 H 7.373992 8.581382 9.261799 8.880042 7.745217 38 H 9.089124 10.197620 10.683074 10.161856 9.080921 39 H 11.156899 12.160062 12.479320 11.866423 10.872190 40 H 9.993310 10.709399 10.545052 9.659844 8.892661 41 H 7.586898 8.387664 8.316406 7.442203 6.555936 42 H 4.076482 5.032060 5.115933 4.194246 2.942568 43 H 4.483384 5.720447 6.183881 5.514705 4.197546 21 22 23 24 25 21 C 0.000000 22 C 1.382532 0.000000 23 C 3.806612 2.439188 0.000000 24 C 3.540908 2.236374 1.408205 0.000000 25 C 4.822618 3.621700 2.562145 1.475632 0.000000 26 C 6.044276 4.749831 3.027498 2.514924 1.405294 27 C 7.246006 6.010545 4.415580 3.787436 2.428236 28 C 7.443477 6.358531 5.234088 4.279712 2.804266 29 C 6.495685 5.572097 4.986089 3.768918 2.428434 30 C 5.126421 4.184994 3.809274 2.487915 1.406051 31 C 8.826452 7.775597 6.641373 5.712506 4.237080 32 H 6.657110 7.855099 9.894005 10.059588 11.406820 33 H 4.675014 5.285014 6.615895 7.225177 8.671644 34 H 3.900811 4.643047 6.316543 6.648179 8.022087 35 H 6.057768 7.143685 9.266275 9.000491 10.045253 36 H 1.084070 2.088362 4.471970 3.878729 4.939977 37 H 4.853335 3.501912 1.080800 2.240329 2.945919 38 H 6.227178 4.864377 2.719620 2.752430 2.170018 39 H 8.179854 6.897863 5.066715 4.662048 3.410752 40 H 6.975742 6.212642 5.931329 4.636147 3.411571 41 H 4.499190 3.798559 4.086654 2.679707 2.153072 42 H 2.704503 3.887409 6.098397 5.905876 7.101755 43 H 2.758871 3.454227 5.182422 5.354241 6.669672 26 27 28 29 30 26 C 0.000000 27 C 1.388849 0.000000 28 C 2.417014 1.405023 0.000000 29 C 2.797589 2.434063 1.405859 0.000000 30 C 2.422830 2.796985 2.416562 1.387834 0.000000 31 C 3.726453 2.457373 1.432815 2.458943 3.726486 32 H 12.540392 13.794277 14.022818 13.024712 11.693620 33 H 9.520511 10.873895 11.439413 10.750656 9.381177 34 H 9.030835 10.315509 10.697935 9.868168 8.519648 35 H 11.295628 12.329681 12.249803 11.111379 9.958894 36 H 6.271675 7.347309 7.338930 6.242747 4.939758 37 H 2.889089 4.225525 5.279189 5.317480 4.327182 38 H 1.083887 2.130984 3.391039 3.881344 3.413322 39 H 2.149263 1.083963 2.161389 3.416133 3.880939 40 H 3.881721 3.415899 2.161864 1.084142 2.149182 41 H 3.401954 3.880154 3.400870 2.146299 1.083209 42 H 8.308855 9.461288 9.573602 8.551300 7.261916 43 H 7.682571 8.934433 9.294839 8.482496 7.155500 31 32 33 34 35 31 C 0.000000 32 H 15.385436 0.000000 33 H 12.859845 4.171930 0.000000 34 H 12.087602 5.299033 3.921138 0.000000 35 H 13.462754 6.241656 7.400995 4.269864 0.000000 36 H 8.659552 6.851396 5.457707 4.524212 5.862289 37 H 6.613781 10.729801 7.224004 7.072247 10.200046 38 H 4.586430 12.535274 9.247413 8.943543 11.568789 39 H 2.679823 14.673389 11.586093 11.126305 13.295135 40 H 2.681407 13.370990 11.381747 10.383427 11.233227 41 H 4.602379 10.955961 8.962199 7.971166 9.100326 42 H 10.899341 4.603389 3.842676 4.548746 6.151480 43 H 10.671736 5.145344 2.774797 4.544088 7.265030 36 37 38 39 40 36 H 0.000000 37 H 5.549968 0.000000 38 H 6.626666 2.215511 0.000000 39 H 8.347508 4.665016 2.451953 0.000000 40 H 6.565493 6.342508 4.965444 4.311309 0.000000 41 H 4.133154 4.814235 4.308249 4.964115 2.477557 42 H 2.689270 7.071838 8.482416 10.392970 8.888409 43 H 3.310253 6.012633 7.647105 9.755433 9.013905 41 42 43 41 H 0.000000 42 H 6.526401 0.000000 43 H 6.648147 1.781549 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099138 0.0578119 0.0546273 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6946757882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.001414 -0.000778 0.000438 Rot= 1.000000 0.000013 -0.000004 -0.000052 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1813. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2612 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1813. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3232 999. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116954 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006127 -0.000005921 0.000000701 2 9 0.000000722 0.000003416 0.000002178 3 9 0.000009004 0.000003194 0.000010121 4 8 -0.000002557 -0.000006673 -0.000005834 5 1 0.000000849 0.000001075 0.000003983 6 7 0.000007797 -0.000002378 0.000005203 7 7 0.000003807 -0.000000500 -0.000001628 8 7 -0.000000564 -0.000002075 0.000002937 9 7 -0.000000693 -0.000005227 -0.000003845 10 7 -0.000000480 -0.000000008 0.000001386 11 6 -0.000007555 0.000003530 -0.000000916 12 6 -0.000007742 -0.000003153 -0.000010530 13 6 0.000000410 -0.000003135 0.000001548 14 6 -0.000000546 0.000011433 -0.000003126 15 6 0.000005932 -0.000007245 0.000004470 16 6 -0.000001310 0.000005552 -0.000003957 17 6 -0.000002499 -0.000002916 -0.000003679 18 6 0.000000731 0.000005618 0.000002302 19 6 0.000005855 -0.000002731 0.000005328 20 6 -0.000014429 -0.000000818 -0.000014108 21 6 -0.000001349 -0.000002861 0.000002950 22 6 0.000004885 0.000012179 0.000001477 23 6 0.000004404 0.000001146 -0.000001087 24 6 -0.000002800 -0.000000625 0.000001068 25 6 -0.000000229 -0.000001458 0.000001947 26 6 0.000000707 -0.000001294 -0.000002861 27 6 -0.000000393 0.000000161 0.000002616 28 6 -0.000000812 -0.000000872 0.000001200 29 6 0.000001288 0.000001036 -0.000000983 30 6 0.000001771 0.000000103 0.000000807 31 6 0.000005528 -0.000001883 -0.000000964 32 1 -0.000000449 -0.000000650 -0.000000054 33 1 -0.000002842 0.000000887 0.000000508 34 1 -0.000000157 0.000001741 0.000003470 35 1 0.000000019 0.000000515 0.000000064 36 1 -0.000001186 0.000000806 -0.000002405 37 1 -0.000000659 -0.000000089 -0.000000503 38 1 -0.000000736 0.000000468 0.000000386 39 1 0.000000151 -0.000000293 -0.000000497 40 1 0.000001775 -0.000000871 0.000000512 41 1 0.000001136 -0.000000372 0.000000455 42 1 -0.000000701 -0.000000503 -0.000001466 43 1 0.000000043 0.000001690 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014429 RMS 0.000003937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012569 RMS 0.000001896 Search for a local minimum. Step number 18 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.90D-09 DEPred=-5.37D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.17D-03 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00256 0.00671 0.00928 0.01109 Eigenvalues --- 0.01224 0.01465 0.01503 0.01619 0.01733 Eigenvalues --- 0.01748 0.01760 0.01947 0.02015 0.02018 Eigenvalues --- 0.02030 0.02083 0.02088 0.02117 0.02127 Eigenvalues --- 0.02129 0.02148 0.02159 0.02165 0.02213 Eigenvalues --- 0.02244 0.02340 0.02346 0.02412 0.02445 Eigenvalues --- 0.02475 0.03568 0.03970 0.04733 0.04959 Eigenvalues --- 0.05495 0.06480 0.06842 0.07234 0.07756 Eigenvalues --- 0.07989 0.08247 0.09436 0.12400 0.13136 Eigenvalues --- 0.15708 0.15806 0.15955 0.15982 0.16000 Eigenvalues --- 0.16005 0.16008 0.16011 0.16039 0.16112 Eigenvalues --- 0.16417 0.17829 0.20249 0.22035 0.22136 Eigenvalues --- 0.22942 0.23072 0.23235 0.23723 0.23855 Eigenvalues --- 0.23899 0.24063 0.24403 0.24778 0.24960 Eigenvalues --- 0.25062 0.25102 0.25300 0.25731 0.25819 Eigenvalues --- 0.26733 0.28216 0.31161 0.32846 0.33661 Eigenvalues --- 0.34401 0.34720 0.35015 0.35113 0.35304 Eigenvalues --- 0.35378 0.35397 0.35506 0.35557 0.35689 Eigenvalues --- 0.35900 0.35955 0.36229 0.37180 0.38684 Eigenvalues --- 0.38896 0.39939 0.40708 0.41238 0.41916 Eigenvalues --- 0.42744 0.43559 0.44491 0.44819 0.44979 Eigenvalues --- 0.45606 0.45977 0.46120 0.46240 0.47777 Eigenvalues --- 0.48359 0.49925 0.50425 0.50748 0.50985 Eigenvalues --- 0.52539 0.53712 0.53845 0.54709 0.55232 Eigenvalues --- 0.58805 0.64343 1.25848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.10789510D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54075 -0.54075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047275 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38110 0.00001 0.00000 0.00002 0.00002 3.38112 R2 3.20190 -0.00000 0.00001 -0.00000 0.00001 3.20190 R3 2.56470 -0.00000 -0.00000 -0.00000 -0.00001 2.56469 R4 2.61714 0.00001 0.00000 0.00002 0.00003 2.61717 R5 1.83163 -0.00000 -0.00000 -0.00000 -0.00001 1.83163 R6 2.68160 0.00001 -0.00001 0.00000 -0.00000 2.68160 R7 2.57932 0.00000 0.00000 0.00000 0.00000 2.57932 R8 2.50287 -0.00000 -0.00000 -0.00001 -0.00001 2.50286 R9 2.57738 0.00000 0.00000 0.00000 0.00000 2.57738 R10 2.50220 -0.00000 0.00000 -0.00000 -0.00000 2.50220 R11 2.55484 0.00000 0.00000 0.00000 0.00000 2.55484 R12 2.73962 0.00000 -0.00000 -0.00000 -0.00000 2.73962 R13 2.54469 -0.00000 -0.00001 -0.00000 -0.00001 2.54468 R14 2.53754 0.00000 0.00001 0.00000 0.00001 2.53755 R15 2.19936 0.00000 0.00000 0.00000 0.00000 2.19937 R16 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94758 -0.00000 -0.00001 -0.00001 -0.00002 2.94757 R19 2.05427 -0.00000 -0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R21 2.96919 -0.00001 0.00002 -0.00000 0.00002 2.96920 R22 2.80778 0.00000 -0.00000 0.00001 0.00000 2.80778 R23 2.64853 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64323 -0.00000 -0.00000 -0.00001 -0.00001 2.64322 R25 2.62678 0.00000 -0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 0.00000 0.00001 0.00001 0.00001 2.64284 R28 2.62263 0.00000 -0.00000 0.00000 -0.00000 2.62262 R29 2.05881 0.00000 -0.00000 -0.00000 -0.00000 2.05881 R30 2.59062 -0.00001 -0.00001 -0.00001 -0.00002 2.59060 R31 2.61261 -0.00000 0.00000 -0.00000 0.00000 2.61261 R32 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R33 2.66112 -0.00000 -0.00000 -0.00000 -0.00001 2.66111 R34 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R35 2.78854 0.00000 0.00001 0.00000 0.00001 2.78855 R36 2.65562 -0.00000 -0.00000 -0.00000 -0.00000 2.65562 R37 2.65705 0.00000 0.00000 0.00000 0.00000 2.65705 R38 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R39 2.04825 -0.00000 -0.00001 -0.00000 -0.00001 2.04824 R40 2.65511 -0.00000 0.00000 0.00000 0.00000 2.65511 R41 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R42 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R43 2.70763 -0.00000 -0.00000 -0.00000 -0.00001 2.70762 R44 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62262 R45 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 -0.00000 -0.00000 -0.00000 2.04697 A1 1.55059 0.00000 0.00000 -0.00000 -0.00000 1.55059 A2 1.90918 -0.00000 0.00001 -0.00000 0.00001 1.90919 A3 1.78921 0.00000 0.00000 0.00000 0.00000 1.78921 A4 1.78543 0.00000 0.00000 -0.00000 0.00000 1.78543 A5 1.91150 -0.00000 -0.00000 0.00000 -0.00000 1.91150 A6 2.11315 -0.00000 0.00000 -0.00001 -0.00001 2.11314 A7 2.25824 0.00000 0.00000 0.00001 0.00001 2.25825 A8 1.96379 0.00000 0.00001 0.00000 0.00001 1.96380 A9 2.01100 0.00000 -0.00000 0.00000 -0.00000 2.01100 A10 2.15047 -0.00000 0.00000 0.00000 0.00001 2.15048 A11 2.12169 0.00000 -0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21421 0.00000 0.00000 0.00001 0.00001 2.21422 A14 2.14135 -0.00000 -0.00000 -0.00001 -0.00001 2.14134 A15 1.96653 0.00000 0.00000 -0.00000 -0.00000 1.96653 A16 1.87665 -0.00000 0.00000 -0.00001 -0.00000 1.87665 A17 1.90438 0.00000 0.00000 0.00001 0.00002 1.90439 A18 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A19 1.88389 -0.00000 -0.00000 -0.00000 -0.00001 1.88388 A20 1.91417 -0.00000 -0.00000 -0.00000 -0.00000 1.91417 A21 1.83084 -0.00000 -0.00000 -0.00001 -0.00001 1.83083 A22 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95350 A23 1.95496 0.00000 0.00001 0.00001 0.00002 1.95498 A24 1.93583 -0.00000 0.00001 -0.00001 0.00000 1.93583 A25 1.92491 0.00000 0.00003 0.00000 0.00003 1.92494 A26 1.86516 -0.00000 -0.00004 0.00000 -0.00004 1.86512 A27 2.09744 0.00001 -0.00001 0.00001 0.00000 2.09744 A28 2.12838 -0.00001 0.00000 -0.00001 -0.00000 2.12838 A29 2.05629 -0.00000 0.00000 -0.00000 0.00000 2.05629 A30 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A31 2.13529 -0.00000 -0.00001 -0.00002 -0.00003 2.13526 A32 2.07259 0.00000 0.00001 0.00002 0.00003 2.07262 A33 2.06245 0.00000 0.00000 0.00000 0.00001 2.06246 A34 2.08784 0.00000 0.00000 0.00000 0.00000 2.08784 A35 2.13191 -0.00000 -0.00001 -0.00000 -0.00001 2.13190 A36 2.07310 -0.00000 0.00000 0.00000 0.00000 2.07310 A37 2.06490 -0.00000 -0.00000 -0.00001 -0.00001 2.06489 A38 2.14410 0.00000 0.00000 0.00001 0.00001 2.14411 A39 2.07586 -0.00000 0.00000 -0.00000 0.00000 2.07586 A40 2.04539 -0.00001 0.00000 -0.00001 -0.00001 2.04538 A41 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 A42 2.15216 0.00000 -0.00000 0.00001 0.00000 2.15216 A43 2.23740 0.00000 0.00001 0.00000 0.00001 2.23740 A44 2.03577 -0.00000 -0.00001 -0.00001 -0.00002 2.03575 A45 2.01002 0.00000 0.00000 0.00001 0.00001 2.01003 A46 1.96154 -0.00000 -0.00000 -0.00001 -0.00001 1.96153 A47 2.19343 -0.00000 0.00000 -0.00000 -0.00000 2.19343 A48 2.12718 0.00000 0.00000 0.00001 0.00001 2.12719 A49 1.95323 0.00000 -0.00000 0.00000 0.00000 1.95323 A50 2.09848 -0.00000 -0.00002 -0.00000 -0.00002 2.09846 A51 2.23146 -0.00000 0.00002 -0.00000 0.00002 2.23148 A52 1.99558 -0.00000 -0.00000 0.00000 -0.00000 1.99558 A53 2.09994 0.00000 -0.00001 0.00000 -0.00001 2.09993 A54 2.18763 0.00000 0.00001 -0.00000 0.00001 2.18764 A55 2.12213 0.00000 0.00001 0.00000 0.00002 2.12215 A56 2.08342 -0.00000 -0.00001 -0.00000 -0.00001 2.08341 A57 2.07763 0.00000 -0.00001 0.00000 -0.00001 2.07763 A58 2.10652 -0.00000 0.00000 -0.00000 0.00000 2.10652 A59 2.10815 0.00000 0.00001 0.00000 0.00001 2.10816 A60 2.06851 -0.00000 -0.00001 -0.00000 -0.00001 2.06850 A61 2.09073 -0.00000 0.00000 -0.00000 0.00000 2.09073 A62 2.09823 0.00000 -0.00000 0.00000 -0.00000 2.09823 A63 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A64 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A65 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A66 2.09516 0.00000 0.00000 0.00000 0.00001 2.09516 A67 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A69 2.09936 0.00000 -0.00000 0.00000 -0.00000 2.09936 A70 2.10712 0.00000 0.00000 0.00000 0.00001 2.10713 A71 2.08018 -0.00000 -0.00000 -0.00000 -0.00000 2.08018 A72 2.09588 -0.00000 -0.00000 0.00000 -0.00000 2.09588 A73 3.14181 0.00000 -0.00000 0.00000 0.00000 3.14181 A74 3.14144 -0.00000 0.00001 -0.00002 -0.00002 3.14143 D1 -0.00662 -0.00000 0.00002 -0.00004 -0.00002 -0.00664 D2 3.08660 -0.00000 0.00002 -0.00004 -0.00002 3.08658 D3 0.00146 0.00000 0.00000 0.00003 0.00003 0.00149 D4 3.13739 0.00000 0.00008 0.00002 0.00009 3.13748 D5 -2.91131 -0.00000 -0.00003 -0.00017 -0.00020 -2.91152 D6 -0.81077 -0.00000 -0.00002 -0.00019 -0.00021 -0.81098 D7 1.28371 -0.00000 -0.00007 -0.00018 -0.00025 1.28346 D8 0.00206 0.00000 -0.00003 0.00008 0.00005 0.00211 D9 3.13629 0.00000 -0.00001 0.00004 0.00002 3.13631 D10 -0.00401 -0.00000 0.00006 -0.00013 -0.00007 -0.00407 D11 3.13767 -0.00000 0.00000 -0.00001 -0.00001 3.13766 D12 -0.00317 -0.00000 0.00004 -0.00007 -0.00003 -0.00320 D13 -3.12078 -0.00000 0.00002 -0.00008 -0.00006 -3.12084 D14 0.00067 -0.00000 -0.00000 -0.00001 -0.00001 0.00066 D15 -3.13369 0.00000 -0.00002 0.00004 0.00002 -3.13368 D16 0.00476 0.00000 -0.00006 0.00013 0.00007 0.00482 D17 -3.13692 0.00000 -0.00001 0.00002 0.00001 -3.13691 D18 3.11977 0.00000 -0.00004 0.00014 0.00010 3.11987 D19 -0.02190 0.00000 0.00001 0.00003 0.00004 -0.02186 D20 1.78879 0.00000 -0.00004 0.00012 0.00009 1.78887 D21 -0.32730 0.00000 -0.00004 0.00013 0.00009 -0.32721 D22 -2.40226 0.00000 -0.00004 0.00013 0.00009 -2.40217 D23 -1.32356 0.00000 -0.00006 0.00011 0.00005 -1.32350 D24 2.84354 0.00000 -0.00007 0.00012 0.00006 2.84360 D25 0.76858 0.00000 -0.00006 0.00012 0.00006 0.76864 D26 0.01017 0.00000 -0.00003 0.00003 -0.00000 0.01017 D27 -3.08515 0.00000 -0.00003 0.00003 -0.00000 -3.08515 D28 -0.00924 -0.00000 0.00003 -0.00000 0.00003 -0.00921 D29 3.14067 -0.00000 0.00001 -0.00002 -0.00001 3.14065 D30 1.12976 0.00000 0.00006 -0.00010 -0.00005 1.12972 D31 -0.98246 0.00000 0.00005 -0.00010 -0.00004 -0.98250 D32 -3.04530 0.00000 0.00008 -0.00010 -0.00002 -3.04531 D33 -3.06107 -0.00000 0.00006 -0.00011 -0.00005 -3.06112 D34 1.10990 -0.00000 0.00006 -0.00011 -0.00005 1.10985 D35 -0.95294 -0.00000 0.00008 -0.00011 -0.00002 -0.95296 D36 -0.97417 -0.00000 0.00006 -0.00012 -0.00006 -0.97423 D37 -3.08639 -0.00000 0.00005 -0.00011 -0.00006 -3.08644 D38 1.13396 -0.00000 0.00008 -0.00011 -0.00003 1.13393 D39 -0.03794 -0.00000 0.00003 -0.00002 0.00000 -0.03794 D40 -3.12869 -0.00000 0.00002 0.00000 0.00002 -3.12867 D41 2.00025 -0.00000 0.00003 -0.00004 -0.00001 2.00024 D42 -1.09050 -0.00000 0.00003 -0.00002 0.00001 -1.09049 D43 -2.18419 -0.00000 0.00005 -0.00004 0.00001 -2.18418 D44 1.00825 -0.00000 0.00004 -0.00001 0.00003 1.00828 D45 0.12588 0.00000 -0.00006 0.00009 0.00003 0.12591 D46 -3.01635 -0.00000 -0.00001 0.00007 0.00006 -3.01630 D47 -1.90624 0.00000 -0.00008 0.00010 0.00002 -1.90623 D48 1.23471 0.00000 -0.00004 0.00008 0.00004 1.23475 D49 2.27121 0.00000 -0.00008 0.00010 0.00002 2.27123 D50 -0.87102 0.00000 -0.00004 0.00009 0.00004 -0.87098 D51 -3.11201 0.00000 0.00001 0.00003 0.00004 -3.11198 D52 -0.02291 0.00000 0.00001 0.00005 0.00005 -0.02286 D53 -0.01920 0.00000 0.00001 0.00001 0.00002 -0.01918 D54 3.06990 0.00000 0.00001 0.00002 0.00003 3.06994 D55 0.04914 -0.00000 0.00000 -0.00001 -0.00001 0.04913 D56 -3.13201 -0.00000 -0.00000 -0.00006 -0.00006 -3.13207 D57 -3.04275 -0.00000 -0.00000 0.00001 0.00001 -3.04275 D58 0.05927 -0.00000 -0.00001 -0.00003 -0.00004 0.05924 D59 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14037 D60 -0.04663 -0.00000 -0.00001 0.00001 0.00000 -0.04663 D61 0.05180 -0.00000 0.00000 -0.00001 -0.00001 0.05179 D62 -3.13764 -0.00000 -0.00001 -0.00000 -0.00002 -3.13765 D63 -3.11551 -0.00000 -0.00000 -0.00000 -0.00000 -3.11552 D64 0.07481 -0.00000 0.00001 -0.00002 -0.00001 0.07480 D65 0.07460 -0.00000 0.00001 -0.00001 0.00000 0.07460 D66 -3.01827 -0.00000 0.00002 -0.00003 -0.00000 -3.01827 D67 -0.03479 -0.00000 -0.00001 -0.00002 -0.00002 -0.03481 D68 3.05574 -0.00000 -0.00002 0.00000 -0.00002 3.05572 D69 3.06934 0.00000 0.00000 -0.00001 -0.00000 3.06934 D70 -0.03183 0.00000 0.00001 0.00004 0.00004 -0.03179 D71 0.06556 -0.00000 0.00010 -0.00003 0.00008 0.06564 D72 -3.12870 -0.00000 0.00010 -0.00003 0.00007 -3.12863 D73 -3.07540 -0.00000 0.00006 -0.00001 0.00005 -3.07535 D74 0.01352 -0.00000 0.00006 -0.00001 0.00005 0.01357 D75 0.00402 -0.00000 -0.00002 -0.00002 -0.00004 0.00398 D76 3.13682 -0.00000 0.00001 -0.00001 -0.00000 3.13682 D77 -3.13137 -0.00000 -0.00010 -0.00000 -0.00011 -3.13148 D78 0.00143 0.00000 -0.00007 0.00001 -0.00006 0.00136 D79 -3.09275 -0.00000 -0.00083 -0.00003 -0.00086 -3.09361 D80 0.04902 -0.00000 -0.00080 -0.00004 -0.00084 0.04818 D81 0.05812 -0.00000 -0.00086 -0.00005 -0.00091 0.05722 D82 -3.08329 -0.00000 -0.00083 -0.00005 -0.00089 -3.08418 D83 -3.13938 -0.00000 -0.00000 -0.00001 -0.00001 -3.13939 D84 0.00638 -0.00000 -0.00007 -0.00001 -0.00007 0.00630 D85 0.00203 0.00000 -0.00003 -0.00000 -0.00003 0.00201 D86 -3.13539 -0.00000 -0.00009 -0.00000 -0.00009 -3.13549 D87 3.13954 0.00000 0.00000 0.00001 0.00001 3.13954 D88 -0.00092 0.00000 -0.00001 0.00000 -0.00000 -0.00093 D89 -0.00188 -0.00000 0.00002 0.00000 0.00002 -0.00186 D90 3.14084 -0.00000 0.00002 -0.00000 0.00002 3.14086 D91 -0.00068 -0.00000 0.00001 -0.00000 0.00001 -0.00067 D92 -3.14090 -0.00000 -0.00001 -0.00000 -0.00001 -3.14091 D93 3.13684 -0.00000 0.00007 -0.00000 0.00007 3.13692 D94 -0.00338 0.00000 0.00005 -0.00000 0.00005 -0.00333 D95 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D96 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D97 3.13937 0.00000 0.00003 0.00000 0.00003 3.13940 D98 -0.00185 0.00000 0.00002 0.00000 0.00002 -0.00183 D99 0.00101 -0.00000 -0.00001 -0.00000 -0.00001 0.00100 D100 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 0.00014 -0.00000 0.00001 -0.00000 0.00001 0.00015 D103 0.00037 0.00000 -0.00001 0.00000 -0.00001 0.00037 D104 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D105 -3.14072 -0.00000 -0.00002 -0.00000 -0.00002 -3.14074 D106 -0.00027 -0.00000 -0.00001 0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002945 0.000006 NO RMS Displacement 0.000473 0.000004 NO Predicted change in Energy=-3.965750D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177466 5.333189 7.729819 2 9 0 -0.351983 7.447515 1.371933 3 9 0 2.904529 10.174135 4.808380 4 8 0 2.673981 5.922401 5.014506 5 1 0 1.725629 5.727002 4.970911 6 7 0 5.255078 6.051177 1.663975 7 7 0 4.959792 8.131199 2.525843 8 7 0 4.757828 7.180932 3.483135 9 7 0 1.855499 7.719856 8.754513 10 7 0 -0.054352 9.154009 15.997751 11 6 0 5.253982 7.400948 1.461211 12 6 0 4.935604 5.953232 2.945588 13 6 0 4.379813 7.547904 4.833762 14 6 0 2.861768 7.325385 5.114742 15 6 0 1.978665 8.111003 4.079507 16 6 0 1.170096 7.414171 3.171235 17 6 0 0.427424 8.135917 2.244032 18 6 0 0.418725 9.534277 2.223833 19 6 0 1.245914 10.220352 3.101979 20 6 0 2.011846 9.506261 3.986716 21 6 0 2.506386 7.839914 6.462558 22 6 0 2.172218 7.117135 7.592744 23 6 0 1.759391 5.491872 9.364119 24 6 0 1.630515 6.841462 9.744942 25 6 0 1.271017 7.316901 11.094840 26 6 0 1.085549 6.424514 12.164464 27 6 0 0.744794 6.892213 13.427021 28 6 0 0.583870 8.271569 13.640498 29 6 0 0.768832 9.173210 12.577824 30 6 0 1.109051 8.695315 11.320069 31 6 0 0.231788 8.758364 14.941273 32 1 0 5.481855 7.856885 0.507376 33 1 0 4.823028 5.044365 3.517478 34 1 0 1.139511 6.332645 3.134553 35 1 0 -0.273351 10.036956 1.549075 36 1 0 2.506364 8.916782 6.587304 37 1 0 1.619475 4.613294 9.977839 38 1 0 1.208746 5.356856 12.023998 39 1 0 0.604216 6.197045 14.246748 40 1 0 0.645001 10.237480 12.743218 41 1 0 1.252117 9.385347 10.497435 42 1 0 4.631537 8.596533 4.970641 43 1 0 4.945788 6.938479 5.541608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.161787 0.000000 3 F 5.700717 5.463378 0.000000 4 O 2.822520 4.975015 4.262966 0.000000 5 H 2.823264 4.497697 4.603608 0.969254 0.000000 6 N 6.839712 5.785687 5.693079 4.231394 4.847466 7 N 6.530816 5.478493 3.688858 4.036974 4.713632 8 N 5.301580 5.535197 3.761683 2.876007 3.677176 9 N 2.617220 7.710359 4.764023 4.229469 4.278315 10 N 9.377546 14.728043 11.618849 11.769399 11.683488 11 C 7.282583 5.606869 4.941056 4.633402 5.250654 12 C 5.557036 5.715580 5.040961 3.065340 3.802244 13 C 4.259394 5.863807 3.012341 2.363216 3.221675 14 C 3.357937 4.934747 2.865495 1.419040 1.966297 15 C 4.591356 3.633606 2.375920 2.479449 2.557750 16 C 5.111357 2.356973 3.647726 2.807971 2.528634 17 C 6.404045 1.357177 4.106856 4.197881 3.863169 18 C 7.145501 2.382079 3.642598 5.091138 4.873374 19 C 6.794781 3.637988 2.380115 4.916250 4.890115 20 C 5.608278 4.082059 1.384945 3.786665 3.915783 21 C 2.828040 5.851386 2.888496 2.408693 2.701664 22 C 1.789212 6.721550 4.199311 2.885562 3.000986 23 C 1.694374 8.494556 6.632472 4.465531 4.399625 24 C 2.575804 8.625827 6.090933 4.930570 4.903309 25 C 4.010004 9.858302 7.095894 6.394013 6.343261 26 C 4.695674 10.935802 8.454603 7.341467 7.255579 27 C 6.077929 12.117608 9.471876 8.685200 8.592179 28 C 6.790416 12.331771 9.327996 9.181225 9.107149 29 C 6.342961 11.393254 8.119563 8.449919 8.405767 30 C 5.033418 10.131981 6.914676 7.063865 7.035827 31 C 8.217211 13.645003 10.574661 10.608850 10.527527 32 H 8.333769 5.911743 5.523667 5.651602 6.210377 33 H 4.982593 6.095837 5.626865 2.762325 3.488889 34 H 4.815884 2.564043 4.546871 2.461123 2.020532 35 H 8.144540 2.596684 4.554208 6.133967 5.854963 36 H 3.775665 6.126091 2.214507 3.386459 3.660187 37 H 2.425530 9.272598 7.700495 5.240269 5.130394 38 H 4.402153 10.966915 8.840078 7.183295 7.081681 39 H 6.759565 12.970692 10.497212 9.465392 9.355194 40 H 7.178767 11.750915 8.250523 9.081281 9.051018 41 H 4.993591 9.465893 5.976453 6.638991 6.644559 42 H 4.927975 6.253512 2.344720 3.314352 4.083933 43 H 3.876704 6.761042 3.895360 2.543887 3.487521 6 7 8 9 10 6 N 0.000000 7 N 2.270793 0.000000 8 N 2.198396 1.363893 0.000000 9 N 8.038492 6.971525 6.041637 0.000000 10 N 15.597267 14.411109 13.552333 7.626849 0.000000 11 C 1.364917 1.324105 2.093502 8.052555 15.574422 12 C 1.324457 2.218177 1.351965 6.808203 14.335397 13 C 3.613008 2.450122 1.449744 4.666264 12.119243 14 C 4.388546 3.428329 2.505604 3.796856 11.414355 15 C 4.562078 3.361755 2.990725 4.692958 12.135302 16 C 4.562528 3.910557 3.608809 5.633491 13.001762 17 C 5.290449 4.541123 4.604321 6.678239 13.799761 18 C 5.986296 4.762471 5.094300 6.928653 13.787285 19 C 5.960140 4.299929 4.660139 6.210895 13.004950 20 C 5.277432 3.565856 3.633341 5.093877 12.192548 21 C 5.812167 4.647770 3.792125 2.385608 9.960127 22 C 6.766875 5.871318 4.855753 1.346585 8.930320 23 C 8.474955 7.998164 6.813921 2.311876 7.791404 24 C 8.891796 8.053750 7.007535 1.342812 6.876356 25 C 10.315813 9.364713 8.373434 2.445633 5.400935 26 C 11.304186 10.527371 9.456388 3.728069 4.841859 27 C 12.626133 11.753168 10.727007 4.873499 3.516107 28 C 13.045590 11.945876 11.035553 5.078807 2.596665 29 C 12.205965 10.940395 10.128900 4.232114 3.517656 30 C 10.836104 9.616904 8.776358 2.844430 4.841964 31 C 14.451607 13.300009 12.420236 6.480041 1.163854 32 H 2.156324 2.102857 3.136283 9.010244 16.501025 33 H 2.153093 3.245086 2.137837 6.587186 14.015535 34 H 4.379465 4.266131 3.732736 5.832748 13.222983 35 H 6.816390 5.654359 6.100018 7.862525 14.477286 36 H 6.325052 4.809565 4.209291 2.559893 9.755514 37 H 9.187243 8.891884 7.656579 3.347082 7.723932 38 H 11.143830 10.582167 9.427066 4.085534 5.639548 39 H 13.415586 12.652730 11.579114 5.835178 3.499051 40 H 12.709350 11.289313 10.583335 4.869651 3.500713 41 H 10.255262 8.880654 8.145542 2.485097 5.658079 42 H 4.219204 2.510244 2.057316 4.774163 11.994394 43 H 3.989863 3.243087 2.081208 4.525836 11.800038 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487100 2.533197 0.000000 14 C 4.367687 3.299823 1.559784 0.000000 15 C 4.252922 3.832132 2.579049 1.571235 0.000000 16 C 4.427469 4.045283 3.617204 2.578150 1.401541 17 C 4.944558 5.057666 4.761706 3.850191 2.403318 18 C 5.339700 5.809218 5.142726 4.382353 2.811165 19 C 5.167762 5.643278 4.467927 3.878535 2.437589 20 C 4.617571 4.717661 3.187463 2.598275 1.398734 21 C 5.723237 4.672232 2.499595 1.485814 2.455792 22 C 6.868298 5.530555 3.559638 2.580570 3.656238 23 C 8.849446 7.176261 5.622990 4.757542 5.902123 24 C 9.058848 7.612082 5.672512 4.815487 5.816365 25 C 10.424868 9.038756 6.994217 6.188063 7.095510 26 C 11.527744 10.001636 8.115009 7.325647 8.307132 27 C 12.797351 11.327180 9.353470 8.588550 9.507045 28 C 13.072986 11.776815 9.617249 8.875393 9.663529 29 C 12.117613 10.977715 8.697775 7.968213 8.649472 30 C 10.772786 9.606949 7.354361 6.592026 7.315968 31 C 14.449120 13.186778 10.992411 10.272825 11.020373 32 H 1.081483 3.141204 4.475219 5.326835 5.009694 33 H 3.157125 1.079708 2.862997 3.406001 4.220254 34 H 4.568393 3.819685 3.855350 2.805860 2.181668 35 H 6.124351 6.764634 6.215826 5.467685 3.896660 36 H 6.010323 5.286392 2.908359 2.197111 2.686409 37 H 9.670243 7.889531 6.533983 5.705124 6.866827 38 H 11.494116 9.831717 8.158177 7.371933 8.443520 39 H 13.657952 12.105230 10.231532 9.474345 10.436720 40 H 12.512885 11.522049 9.151073 8.460969 9.020003 41 H 10.079985 9.076227 6.725762 5.983962 6.583436 42 H 3.759383 3.343702 1.087071 2.183728 2.840350 43 H 4.118070 2.776714 1.092142 2.162187 3.509469 16 17 18 19 20 16 C 0.000000 17 C 1.390030 0.000000 18 C 2.440692 1.398533 0.000000 19 C 2.808058 2.398096 1.387833 0.000000 20 C 2.397997 2.724919 2.376252 1.370889 0.000000 21 C 3.577672 4.712289 5.019560 4.306828 3.025075 22 C 4.543372 5.717600 6.143494 5.536693 4.328636 23 C 6.511092 7.711080 8.313971 7.863624 6.715320 24 C 6.614651 7.706277 8.080023 7.462826 6.356393 25 C 7.924845 8.928563 9.183568 8.503910 7.474460 26 C 9.047914 10.088459 10.437022 9.826634 8.788103 27 C 10.277863 11.256410 11.515131 10.859748 9.877147 28 C 10.520659 11.398347 11.487469 10.737618 9.836620 29 C 9.578055 10.391333 10.366198 9.545457 8.686953 30 C 8.249155 9.118772 9.160891 8.359514 7.433085 31 C 11.883647 12.713995 12.742459 11.972249 11.123412 32 H 5.087574 5.351738 5.603138 5.501013 5.183359 33 H 4.368041 5.522743 6.421114 6.305491 5.294473 34 H 1.082580 2.133515 3.405788 3.889299 3.399851 35 H 3.404988 2.141962 1.089474 2.180209 3.383172 36 H 3.963960 4.878090 4.876414 3.928807 2.712028 37 H 7.374057 8.581471 9.261883 8.880095 7.745233 38 H 9.088754 10.197126 10.682612 10.161564 9.080773 39 H 11.156550 12.159592 12.478862 11.866113 10.872009 40 H 9.993481 10.709660 10.545290 9.659963 8.892653 41 H 7.587191 8.388079 8.316803 7.442449 6.556011 42 H 4.076447 5.032011 5.115868 4.194178 2.942532 43 H 4.483393 5.720445 6.183858 5.514667 4.197525 21 22 23 24 25 21 C 0.000000 22 C 1.382534 0.000000 23 C 3.806621 2.439196 0.000000 24 C 3.540918 2.236379 1.408201 0.000000 25 C 4.822625 3.621705 2.562155 1.475637 0.000000 26 C 6.044325 4.749863 3.027510 2.514940 1.405293 27 C 7.246039 6.010567 4.415601 3.787451 2.428238 28 C 7.443468 6.358529 5.234117 4.279723 2.804271 29 C 6.495633 5.572069 4.986116 3.768921 2.428438 30 C 5.126370 4.184965 3.809295 2.487915 1.406053 31 C 8.826435 7.775589 6.641400 5.712513 4.237081 32 H 6.657169 7.855149 9.894035 10.059648 11.406890 33 H 4.674978 5.284975 6.615841 7.225165 8.671656 34 H 3.900747 4.642993 6.316538 6.648100 8.021984 35 H 6.057743 7.143676 9.266324 9.000452 10.045168 36 H 1.084069 2.088371 4.471988 3.878755 4.939998 37 H 4.853338 3.501917 1.080799 2.240334 2.945948 38 H 6.227283 4.864449 2.719631 2.752460 2.170021 39 H 8.179907 6.897895 5.066731 4.662061 3.410751 40 H 6.975655 6.212594 5.931355 4.636145 3.411573 41 H 4.499087 3.798500 4.086671 2.679698 2.153071 42 H 2.704543 3.887453 6.098425 5.905959 7.101856 43 H 2.758880 3.454240 5.182412 5.354294 6.669747 26 27 28 29 30 26 C 0.000000 27 C 1.388850 0.000000 28 C 2.417016 1.405024 0.000000 29 C 2.797588 2.434062 1.405861 0.000000 30 C 2.422827 2.796982 2.416561 1.387832 0.000000 31 C 3.726450 2.457368 1.432811 2.458944 3.726484 32 H 12.540610 13.794476 14.022878 13.024631 11.693533 33 H 9.520711 10.874078 11.439442 10.750522 9.381018 34 H 9.030540 10.315223 10.697806 9.868210 8.519731 35 H 11.295257 12.329300 12.249651 11.111504 9.959085 36 H 6.271748 7.347362 7.338925 6.242683 4.939696 37 H 2.889105 4.225565 5.279254 5.317551 4.327241 38 H 1.083883 2.130973 3.391031 3.881340 3.413321 39 H 2.149262 1.083961 2.161388 3.416132 3.880935 40 H 3.881720 3.415898 2.161864 1.084141 2.149179 41 H 3.401949 3.880150 3.400868 2.146295 1.083208 42 H 8.309199 9.461598 9.573694 8.551156 7.261742 43 H 7.682957 8.934776 9.294917 8.482294 7.155252 31 32 33 34 35 31 C 0.000000 32 H 15.385488 0.000000 33 H 12.859874 4.171934 0.000000 34 H 12.087461 5.299181 3.921045 0.000000 35 H 13.462576 6.241814 7.400923 4.269876 0.000000 36 H 8.659537 6.851457 5.457690 4.524107 5.862198 37 H 6.613846 10.729796 7.223907 7.072277 10.200146 38 H 4.586415 12.535636 9.247787 8.943109 11.568231 39 H 2.679818 14.673676 11.586383 11.125907 13.294583 40 H 2.681413 13.370797 11.381504 10.383580 11.233540 41 H 4.602377 10.955736 8.961882 7.971430 9.100813 42 H 10.899426 4.603353 3.842688 4.548698 6.151412 43 H 10.671808 5.145321 2.774859 4.544084 7.265005 36 37 38 39 40 36 H 0.000000 37 H 5.549982 0.000000 38 H 6.626803 2.215479 0.000000 39 H 8.347587 4.665040 2.451936 0.000000 40 H 6.565378 6.342586 4.965439 4.311309 0.000000 41 H 4.133015 4.814293 4.308249 4.964110 2.477552 42 H 2.689334 7.071827 8.482973 10.393411 8.888089 43 H 3.310280 6.012569 7.647770 9.755943 9.013510 41 42 43 41 H 0.000000 42 H 6.525960 0.000000 43 H 6.647600 1.781544 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099075 0.0578119 0.0546277 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6922967086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000712 -0.000374 0.000194 Rot= 1.000000 0.000006 -0.000002 -0.000026 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2866 1379. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2197 1860. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004652 -0.000003370 0.000000810 2 9 0.000000335 0.000003001 0.000001443 3 9 0.000003965 0.000001435 0.000005864 4 8 -0.000000108 -0.000005921 -0.000003021 5 1 -0.000003324 0.000000570 0.000001908 6 7 -0.000000463 -0.000002827 -0.000001124 7 7 0.000005874 -0.000000181 -0.000000464 8 7 -0.000004647 -0.000002118 -0.000000937 9 7 -0.000000195 -0.000003048 -0.000002161 10 7 0.000000781 -0.000000988 -0.000000793 11 6 -0.000004140 0.000002770 0.000001759 12 6 0.000001423 -0.000000422 -0.000003483 13 6 -0.000001280 -0.000001922 0.000002978 14 6 -0.000006102 0.000012562 -0.000003075 15 6 0.000007473 -0.000009240 0.000005179 16 6 -0.000000661 0.000003514 -0.000001400 17 6 -0.000001506 0.000002403 -0.000002251 18 6 0.000000103 -0.000000209 0.000000820 19 6 0.000002336 0.000000202 0.000003893 20 6 -0.000004505 0.000001458 -0.000009426 21 6 0.000000789 -0.000004297 0.000000570 22 6 0.000004314 0.000007414 0.000001610 23 6 0.000003353 -0.000001183 -0.000003731 24 6 -0.000002888 0.000001763 0.000003954 25 6 0.000000603 0.000000047 -0.000000349 26 6 0.000000482 -0.000000473 -0.000001819 27 6 -0.000000094 0.000001756 0.000000850 28 6 0.000000357 -0.000002174 -0.000000989 29 6 0.000001188 -0.000000335 0.000000385 30 6 0.000001518 -0.000000997 -0.000000021 31 6 0.000002982 0.000000444 0.000003038 32 1 -0.000000542 -0.000001005 -0.000000779 33 1 -0.000002383 0.000000057 -0.000000068 34 1 -0.000001217 0.000000598 0.000001444 35 1 -0.000000309 0.000001706 -0.000000020 36 1 -0.000001386 0.000000870 -0.000000640 37 1 -0.000001023 -0.000000767 -0.000000030 38 1 -0.000000460 -0.000000834 -0.000000208 39 1 0.000000101 -0.000000813 0.000000198 40 1 0.000001620 -0.000000156 0.000000789 41 1 0.000001148 0.000000007 0.000000230 42 1 -0.000000397 0.000000402 -0.000001370 43 1 0.000001538 0.000000299 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012562 RMS 0.000002853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007871 RMS 0.000001290 Search for a local minimum. Step number 19 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.17D-09 DEPred=-3.97D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.84D-03 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00259 0.00511 0.00886 0.01106 Eigenvalues --- 0.01240 0.01465 0.01499 0.01614 0.01733 Eigenvalues --- 0.01748 0.01762 0.01948 0.02016 0.02018 Eigenvalues --- 0.02043 0.02083 0.02088 0.02099 0.02127 Eigenvalues --- 0.02129 0.02159 0.02159 0.02165 0.02224 Eigenvalues --- 0.02243 0.02330 0.02348 0.02419 0.02445 Eigenvalues --- 0.02492 0.03732 0.04234 0.04832 0.05023 Eigenvalues --- 0.05489 0.06465 0.06837 0.07196 0.07717 Eigenvalues --- 0.07956 0.08247 0.09486 0.12321 0.12976 Eigenvalues --- 0.15514 0.15775 0.15921 0.15980 0.16000 Eigenvalues --- 0.16005 0.16006 0.16010 0.16047 0.16102 Eigenvalues --- 0.16430 0.18040 0.20646 0.21383 0.22035 Eigenvalues --- 0.22746 0.23026 0.23245 0.23718 0.23878 Eigenvalues --- 0.23912 0.24071 0.24189 0.24841 0.24961 Eigenvalues --- 0.25045 0.25122 0.25338 0.25780 0.26015 Eigenvalues --- 0.26604 0.28037 0.31367 0.32900 0.33547 Eigenvalues --- 0.34423 0.34669 0.35018 0.35143 0.35294 Eigenvalues --- 0.35379 0.35397 0.35513 0.35567 0.35745 Eigenvalues --- 0.35925 0.35953 0.36351 0.37097 0.38741 Eigenvalues --- 0.39024 0.39668 0.40835 0.41261 0.41909 Eigenvalues --- 0.42507 0.43657 0.44696 0.44774 0.45304 Eigenvalues --- 0.45597 0.45890 0.46115 0.46398 0.48062 Eigenvalues --- 0.48200 0.49942 0.50463 0.50684 0.51012 Eigenvalues --- 0.52493 0.53417 0.54151 0.54795 0.56118 Eigenvalues --- 0.58838 0.64323 1.26090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.72533051D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45048 -0.45048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019454 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38112 0.00000 0.00001 0.00002 0.00003 3.38115 R2 3.20190 -0.00000 0.00000 -0.00001 -0.00000 3.20190 R3 2.56469 -0.00000 -0.00000 -0.00000 -0.00001 2.56469 R4 2.61717 0.00001 0.00001 0.00002 0.00003 2.61720 R5 1.83163 0.00000 -0.00000 0.00000 -0.00000 1.83162 R6 2.68160 0.00001 -0.00000 0.00001 0.00001 2.68161 R7 2.57932 0.00000 0.00000 0.00000 0.00000 2.57932 R8 2.50286 -0.00000 -0.00000 -0.00000 -0.00001 2.50285 R9 2.57738 0.00000 0.00000 0.00000 0.00000 2.57739 R10 2.50220 -0.00000 -0.00000 -0.00000 -0.00000 2.50219 R11 2.55484 0.00000 0.00000 0.00000 0.00001 2.55485 R12 2.73962 0.00000 -0.00000 0.00000 0.00000 2.73962 R13 2.54468 -0.00000 -0.00001 -0.00000 -0.00001 2.54467 R14 2.53755 0.00000 0.00000 -0.00000 0.00000 2.53755 R15 2.19937 -0.00000 0.00000 0.00000 0.00000 2.19937 R16 2.04371 0.00000 -0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94757 0.00000 -0.00001 0.00000 -0.00001 2.94756 R19 2.05427 0.00000 -0.00000 0.00000 -0.00000 2.05427 R20 2.06385 0.00000 -0.00000 0.00000 -0.00000 2.06385 R21 2.96920 -0.00001 0.00001 -0.00002 -0.00002 2.96919 R22 2.80778 -0.00000 0.00000 0.00000 0.00001 2.80779 R23 2.64853 -0.00000 -0.00000 -0.00000 -0.00000 2.64852 R24 2.64322 0.00000 -0.00000 0.00000 -0.00000 2.64322 R25 2.62678 0.00000 -0.00000 0.00000 -0.00000 2.62678 R26 2.04578 0.00000 -0.00000 -0.00000 -0.00000 2.04578 R27 2.64284 -0.00000 0.00001 0.00000 0.00001 2.64285 R28 2.62262 0.00000 -0.00000 0.00000 -0.00000 2.62262 R29 2.05881 0.00000 -0.00000 0.00000 -0.00000 2.05881 R30 2.59060 -0.00000 -0.00001 -0.00001 -0.00002 2.59059 R31 2.61261 -0.00000 0.00000 -0.00000 -0.00000 2.61261 R32 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R33 2.66111 0.00000 -0.00000 0.00000 -0.00000 2.66111 R34 2.04241 0.00000 -0.00000 0.00000 -0.00000 2.04241 R35 2.78855 -0.00000 0.00001 -0.00000 0.00000 2.78855 R36 2.65562 -0.00000 -0.00000 -0.00000 -0.00000 2.65562 R37 2.65705 -0.00000 0.00000 0.00000 0.00000 2.65706 R38 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R39 2.04824 0.00000 -0.00000 0.00000 -0.00000 2.04824 R40 2.65511 -0.00000 0.00000 -0.00000 -0.00000 2.65511 R41 2.04839 0.00000 -0.00000 -0.00000 -0.00000 2.04839 R42 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R43 2.70762 0.00000 -0.00000 -0.00000 -0.00000 2.70762 R44 2.62262 0.00000 -0.00000 -0.00000 -0.00000 2.62262 R45 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R46 2.04697 0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55059 0.00000 -0.00000 -0.00000 -0.00000 1.55059 A2 1.90919 -0.00000 0.00000 -0.00000 -0.00000 1.90919 A3 1.78921 -0.00000 0.00000 -0.00000 -0.00000 1.78921 A4 1.78543 0.00000 0.00000 -0.00000 0.00000 1.78543 A5 1.91150 -0.00000 -0.00000 -0.00000 -0.00000 1.91150 A6 2.11314 -0.00000 -0.00000 -0.00001 -0.00002 2.11312 A7 2.25825 0.00000 0.00001 0.00001 0.00002 2.25827 A8 1.96380 0.00000 0.00000 0.00000 0.00001 1.96381 A9 2.01100 0.00000 -0.00000 0.00000 0.00000 2.01100 A10 2.15048 -0.00000 0.00000 -0.00000 -0.00000 2.15048 A11 2.12169 0.00000 -0.00000 0.00000 -0.00000 2.12169 A12 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A13 2.21422 0.00000 0.00000 0.00001 0.00001 2.21423 A14 2.14134 -0.00000 -0.00000 -0.00001 -0.00001 2.14133 A15 1.96653 0.00000 -0.00000 0.00000 0.00000 1.96653 A16 1.87665 -0.00000 -0.00000 -0.00002 -0.00002 1.87663 A17 1.90439 0.00000 0.00001 0.00001 0.00002 1.90441 A18 1.91803 -0.00000 -0.00000 -0.00001 -0.00001 1.91802 A19 1.88388 0.00000 -0.00000 0.00001 0.00001 1.88389 A20 1.91417 -0.00000 -0.00000 -0.00000 -0.00000 1.91417 A21 1.83083 0.00000 -0.00001 -0.00000 -0.00001 1.83082 A22 1.95350 -0.00000 0.00000 -0.00001 -0.00001 1.95349 A23 1.95498 -0.00000 0.00001 -0.00000 0.00001 1.95498 A24 1.93583 -0.00000 0.00000 -0.00001 -0.00001 1.93583 A25 1.92494 -0.00000 0.00002 -0.00001 0.00001 1.92495 A26 1.86512 0.00000 -0.00002 0.00003 0.00001 1.86513 A27 2.09744 0.00000 0.00000 0.00001 0.00001 2.09745 A28 2.12838 -0.00000 -0.00000 -0.00000 -0.00000 2.12837 A29 2.05629 -0.00000 0.00000 -0.00001 -0.00001 2.05629 A30 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 A31 2.13526 -0.00000 -0.00001 -0.00002 -0.00003 2.13523 A32 2.07262 0.00000 0.00001 0.00002 0.00003 2.07265 A33 2.06246 0.00000 0.00000 0.00000 0.00001 2.06246 A34 2.08784 -0.00000 0.00000 -0.00000 0.00000 2.08784 A35 2.13190 -0.00000 -0.00000 -0.00000 -0.00001 2.13190 A36 2.07310 -0.00000 0.00000 0.00000 0.00000 2.07310 A37 2.06489 -0.00000 -0.00000 -0.00001 -0.00001 2.06488 A38 2.14411 0.00000 0.00000 0.00001 0.00001 2.14412 A39 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A40 2.04538 -0.00000 -0.00000 -0.00001 -0.00001 2.04537 A41 2.08497 0.00000 0.00000 0.00000 0.00000 2.08498 A42 2.15216 0.00000 0.00000 0.00001 0.00001 2.15217 A43 2.23740 0.00000 0.00000 -0.00000 0.00000 2.23740 A44 2.03575 -0.00000 -0.00001 -0.00001 -0.00001 2.03574 A45 2.01003 0.00000 0.00001 0.00001 0.00001 2.01004 A46 1.96153 -0.00000 -0.00000 -0.00000 -0.00001 1.96152 A47 2.19343 -0.00000 -0.00000 -0.00001 -0.00001 2.19342 A48 2.12719 0.00000 0.00001 0.00001 0.00002 2.12721 A49 1.95323 0.00000 0.00000 0.00000 0.00001 1.95324 A50 2.09846 -0.00000 -0.00001 0.00000 -0.00001 2.09845 A51 2.23148 -0.00000 0.00001 -0.00000 0.00000 2.23148 A52 1.99558 -0.00000 -0.00000 -0.00000 -0.00000 1.99557 A53 2.09993 0.00000 -0.00000 0.00000 -0.00000 2.09993 A54 2.18764 0.00000 0.00001 -0.00000 0.00000 2.18765 A55 2.12215 -0.00000 0.00001 -0.00000 0.00001 2.12215 A56 2.08341 0.00000 -0.00000 -0.00000 -0.00001 2.08341 A57 2.07763 0.00000 -0.00000 0.00000 -0.00000 2.07763 A58 2.10652 -0.00000 0.00000 -0.00000 -0.00000 2.10652 A59 2.10816 0.00000 0.00001 0.00000 0.00001 2.10816 A60 2.06850 -0.00000 -0.00001 0.00000 -0.00001 2.06849 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A64 2.09406 -0.00000 -0.00000 0.00000 -0.00000 2.09406 A65 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A66 2.09516 0.00000 0.00000 0.00000 0.00000 2.09517 A67 2.09030 0.00000 -0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 -0.00000 0.00000 -0.00000 0.00000 2.09352 A69 2.09936 0.00000 -0.00000 0.00000 0.00000 2.09936 A70 2.10713 -0.00000 0.00000 -0.00000 0.00000 2.10713 A71 2.08018 0.00000 -0.00000 -0.00000 -0.00000 2.08018 A72 2.09588 0.00000 -0.00000 0.00000 -0.00000 2.09588 A73 3.14181 0.00000 0.00000 -0.00000 0.00000 3.14181 A74 3.14143 -0.00000 -0.00001 -0.00001 -0.00002 3.14141 D1 -0.00664 -0.00000 -0.00001 -0.00002 -0.00003 -0.00667 D2 3.08658 -0.00000 -0.00001 -0.00001 -0.00002 3.08656 D3 0.00149 0.00000 0.00002 0.00001 0.00003 0.00152 D4 3.13748 0.00000 0.00004 -0.00000 0.00004 3.13752 D5 -2.91152 -0.00000 -0.00009 -0.00014 -0.00023 -2.91175 D6 -0.81098 -0.00000 -0.00009 -0.00016 -0.00025 -0.81123 D7 1.28346 0.00000 -0.00011 -0.00013 -0.00024 1.28322 D8 0.00211 0.00000 0.00002 -0.00002 0.00000 0.00211 D9 3.13631 -0.00000 0.00001 -0.00001 -0.00000 3.13631 D10 -0.00407 0.00000 -0.00003 0.00005 0.00002 -0.00405 D11 3.13766 -0.00000 -0.00000 -0.00001 -0.00001 3.13765 D12 -0.00320 0.00000 -0.00002 0.00005 0.00003 -0.00317 D13 -3.12084 0.00000 -0.00003 -0.00001 -0.00004 -3.12088 D14 0.00066 -0.00000 -0.00000 -0.00002 -0.00002 0.00064 D15 -3.13368 -0.00000 0.00001 -0.00002 -0.00002 -3.13369 D16 0.00482 -0.00000 0.00003 -0.00006 -0.00003 0.00479 D17 -3.13691 -0.00000 0.00001 -0.00001 -0.00000 -3.13691 D18 3.11987 -0.00000 0.00004 0.00000 0.00005 3.11991 D19 -0.02186 0.00000 0.00002 0.00006 0.00008 -0.02178 D20 1.78887 0.00000 0.00004 0.00018 0.00022 1.78909 D21 -0.32721 0.00000 0.00004 0.00020 0.00024 -0.32697 D22 -2.40217 0.00000 0.00004 0.00020 0.00024 -2.40193 D23 -1.32350 0.00000 0.00002 0.00010 0.00013 -1.32337 D24 2.84360 0.00000 0.00003 0.00012 0.00015 2.84375 D25 0.76864 0.00000 0.00003 0.00013 0.00015 0.76879 D26 0.01017 0.00000 -0.00000 0.00002 0.00002 0.01019 D27 -3.08515 0.00000 -0.00000 0.00001 0.00001 -3.08514 D28 -0.00921 -0.00000 0.00001 -0.00001 0.00000 -0.00921 D29 3.14065 -0.00000 -0.00001 -0.00002 -0.00002 3.14063 D30 1.12972 0.00000 -0.00002 0.00005 0.00003 1.12975 D31 -0.98250 0.00000 -0.00002 0.00007 0.00005 -0.98245 D32 -3.04531 0.00000 -0.00001 0.00004 0.00004 -3.04527 D33 -3.06112 -0.00000 -0.00002 0.00003 0.00000 -3.06112 D34 1.10985 0.00000 -0.00002 0.00004 0.00002 1.10987 D35 -0.95296 -0.00000 -0.00001 0.00002 0.00001 -0.95295 D36 -0.97423 -0.00000 -0.00003 0.00003 -0.00000 -0.97423 D37 -3.08644 0.00000 -0.00003 0.00004 0.00002 -3.08643 D38 1.13393 -0.00000 -0.00001 0.00002 0.00001 1.13393 D39 -0.03794 -0.00000 0.00000 0.00001 0.00001 -0.03793 D40 -3.12867 -0.00000 0.00001 0.00001 0.00002 -3.12865 D41 2.00024 0.00000 -0.00000 -0.00000 -0.00001 2.00024 D42 -1.09049 0.00000 0.00000 -0.00000 0.00000 -1.09048 D43 -2.18418 -0.00000 0.00000 -0.00000 0.00000 -2.18418 D44 1.00828 -0.00000 0.00001 0.00000 0.00001 1.00829 D45 0.12591 0.00000 0.00001 0.00014 0.00015 0.12606 D46 -3.01630 0.00000 0.00003 0.00010 0.00013 -3.01617 D47 -1.90623 0.00000 0.00001 0.00015 0.00015 -1.90608 D48 1.23475 0.00000 0.00002 0.00011 0.00013 1.23488 D49 2.27123 0.00000 0.00001 0.00014 0.00015 2.27138 D50 -0.87098 0.00000 0.00002 0.00011 0.00013 -0.87085 D51 -3.11198 -0.00000 0.00002 0.00001 0.00002 -3.11196 D52 -0.02286 0.00000 0.00002 0.00004 0.00006 -0.02280 D53 -0.01918 0.00000 0.00001 0.00001 0.00001 -0.01917 D54 3.06994 0.00000 0.00002 0.00003 0.00005 3.06999 D55 0.04913 -0.00000 -0.00001 -0.00006 -0.00007 0.04907 D56 -3.13207 0.00000 -0.00003 0.00000 -0.00003 -3.13210 D57 -3.04275 -0.00000 0.00000 -0.00006 -0.00006 -3.04280 D58 0.05924 0.00000 -0.00002 0.00000 -0.00002 0.05922 D59 -3.14037 0.00000 0.00000 0.00000 0.00001 -3.14036 D60 -0.04663 -0.00000 0.00000 -0.00001 -0.00001 -0.04663 D61 0.05179 -0.00000 -0.00000 -0.00002 -0.00003 0.05177 D62 -3.13765 -0.00000 -0.00001 -0.00003 -0.00004 -3.13769 D63 -3.11552 -0.00000 -0.00000 -0.00001 -0.00001 -3.11553 D64 0.07480 -0.00000 -0.00000 -0.00001 -0.00002 0.07478 D65 0.07460 0.00000 0.00000 -0.00000 -0.00000 0.07460 D66 -3.01827 0.00000 -0.00000 -0.00001 -0.00001 -3.01827 D67 -0.03481 0.00000 -0.00001 0.00001 -0.00000 -0.03481 D68 3.05572 0.00000 -0.00001 0.00001 0.00000 3.05572 D69 3.06934 0.00000 -0.00000 0.00006 0.00005 3.06939 D70 -0.03179 -0.00000 0.00002 -0.00001 0.00001 -0.03178 D71 0.06564 -0.00000 0.00003 -0.00006 -0.00003 0.06561 D72 -3.12863 -0.00000 0.00003 -0.00005 -0.00002 -3.12865 D73 -3.07535 -0.00000 0.00002 -0.00003 -0.00000 -3.07535 D74 0.01357 -0.00000 0.00002 -0.00002 0.00000 0.01357 D75 0.00398 -0.00000 -0.00002 -0.00000 -0.00002 0.00396 D76 3.13682 -0.00000 -0.00000 0.00001 0.00000 3.13683 D77 -3.13148 -0.00000 -0.00005 0.00001 -0.00004 -3.13151 D78 0.00136 0.00000 -0.00003 0.00002 -0.00001 0.00135 D79 -3.09361 -0.00000 -0.00039 0.00005 -0.00034 -3.09395 D80 0.04818 -0.00000 -0.00038 0.00005 -0.00033 0.04784 D81 0.05722 -0.00000 -0.00041 0.00004 -0.00036 0.05685 D82 -3.08418 -0.00000 -0.00040 0.00004 -0.00036 -3.08454 D83 -3.13939 -0.00000 -0.00000 -0.00000 -0.00001 -3.13940 D84 0.00630 -0.00000 -0.00003 0.00000 -0.00003 0.00627 D85 0.00201 0.00000 -0.00001 0.00000 -0.00001 0.00200 D86 -3.13549 -0.00000 -0.00004 0.00001 -0.00003 -3.13552 D87 3.13954 0.00000 0.00000 0.00000 0.00001 3.13955 D88 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00092 D89 -0.00186 -0.00000 0.00001 -0.00000 0.00001 -0.00185 D90 3.14086 -0.00000 0.00001 -0.00000 0.00001 3.14086 D91 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D92 -3.14091 0.00000 -0.00001 0.00000 -0.00001 -3.14092 D93 3.13692 -0.00000 0.00003 -0.00001 0.00003 3.13694 D94 -0.00333 0.00000 0.00002 -0.00000 0.00002 -0.00331 D95 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D97 3.13940 0.00000 0.00001 -0.00000 0.00001 3.13941 D98 -0.00183 0.00000 0.00001 0.00000 0.00001 -0.00182 D99 0.00100 -0.00000 -0.00000 -0.00000 -0.00001 0.00099 D100 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.14074 -0.00000 -0.00001 0.00000 -0.00001 -3.14074 D106 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000855 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-2.780470D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177651 5.333181 7.729884 2 9 0 -0.351912 7.447417 1.371761 3 9 0 2.904367 10.174112 4.808392 4 8 0 2.673894 5.922382 5.014489 5 1 0 1.725541 5.726952 4.971075 6 7 0 5.255063 6.051311 1.663974 7 7 0 4.959990 8.131302 2.525995 8 7 0 4.757762 7.180979 3.483176 9 7 0 1.855383 7.719841 8.754506 10 7 0 -0.054298 9.154024 15.997778 11 6 0 5.254184 7.401104 1.461330 12 6 0 4.935442 5.953300 2.945541 13 6 0 4.379701 7.547911 4.833802 14 6 0 2.861652 7.325376 5.114729 15 6 0 1.978590 8.110960 4.079446 16 6 0 1.170071 7.414111 3.171146 17 6 0 0.427453 8.135833 2.243881 18 6 0 0.418758 9.534197 2.223654 19 6 0 1.245895 10.220288 3.101835 20 6 0 2.011764 9.506216 3.986628 21 6 0 2.506205 7.839912 6.462529 22 6 0 2.172161 7.117135 7.592751 23 6 0 1.759628 5.491866 9.364196 24 6 0 1.630558 6.841450 9.744974 25 6 0 1.271054 7.316889 11.094872 26 6 0 1.085357 6.424492 12.164446 27 6 0 0.744609 6.892200 13.427003 28 6 0 0.583920 8.271575 13.640528 29 6 0 0.769104 9.173227 12.577901 30 6 0 1.109312 8.695322 11.320148 31 6 0 0.231852 8.758376 14.941303 32 1 0 5.482225 7.857091 0.507560 33 1 0 4.822658 5.044406 3.517345 34 1 0 1.139481 6.332584 3.134537 35 1 0 -0.273276 10.036853 1.548836 36 1 0 2.506044 8.916786 6.587219 37 1 0 1.619892 4.613288 9.977955 38 1 0 1.208345 5.356816 12.023944 39 1 0 0.603850 6.197022 14.246690 40 1 0 0.645453 10.237513 12.743331 41 1 0 1.252550 9.385361 10.497550 42 1 0 4.631402 8.596544 4.970691 43 1 0 4.945664 6.938499 5.541667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162012 0.000000 3 F 5.700688 5.463392 0.000000 4 O 2.822549 4.975008 4.262957 0.000000 5 H 2.823205 4.497874 4.603621 0.969253 0.000000 6 N 6.839696 5.785556 5.693033 4.231431 4.847644 7 N 6.530801 5.478709 3.688902 4.037099 4.713913 8 N 5.301496 5.535145 3.761664 2.876020 3.677282 9 N 2.617222 7.710466 4.763993 4.229485 4.278179 10 N 9.377553 14.728254 11.618805 11.769417 11.683356 11 C 7.282591 5.607003 4.941056 4.633515 5.250945 12 C 5.556969 5.715354 5.040906 3.065306 3.802300 13 C 4.259266 5.863786 3.012339 2.363212 3.221693 14 C 3.357936 4.934744 2.865478 1.419047 1.966302 15 C 4.591446 3.633605 2.375925 2.479441 2.557837 16 C 5.111515 2.356974 3.647733 2.807963 2.528794 17 C 6.404240 1.357174 4.106872 4.197873 3.863331 18 C 7.145685 2.382080 3.642611 5.091130 4.873512 19 C 6.794911 3.637988 2.380125 4.916241 4.890213 20 C 5.608361 4.082052 1.384962 3.786658 3.915851 21 C 2.828045 5.851394 2.888458 2.408705 2.701568 22 C 1.789226 6.721663 4.199272 2.885586 3.000877 23 C 1.694372 8.494810 6.632435 4.465554 4.399538 24 C 2.575805 8.626012 6.090900 4.930591 4.903187 25 C 4.010008 9.858496 7.095863 6.394034 6.343134 26 C 4.695680 10.935912 8.454584 7.341488 7.255411 27 C 6.077937 12.117735 9.471851 8.685222 8.592017 28 C 6.790424 12.331978 9.327956 9.181245 9.107021 29 C 6.342967 11.393536 8.119506 8.449936 8.405675 30 C 5.033422 10.132268 6.914623 7.063883 7.035744 31 C 8.217217 13.645214 10.574618 10.608867 10.527397 32 H 8.333805 5.912007 5.523685 5.651746 6.210728 33 H 4.982463 6.095422 5.626768 2.762149 3.488744 34 H 4.815996 2.564076 4.546861 2.461079 2.020675 35 H 8.144749 2.596675 4.554224 6.133958 5.855104 36 H 3.775679 6.126007 2.214442 3.386459 3.660074 37 H 2.425523 9.272910 7.700456 5.240290 5.130327 38 H 4.402166 10.966951 8.840081 7.183325 7.081487 39 H 6.759573 12.970766 10.497194 9.465412 9.355008 40 H 7.178771 11.751254 8.250452 9.081295 9.050950 41 H 4.993591 9.466254 5.976383 6.639006 6.644517 42 H 4.927838 6.253495 2.344720 3.314347 4.083942 43 H 3.876499 6.761023 3.895353 2.543885 3.487495 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198398 1.363894 0.000000 9 N 8.038499 6.971530 6.041614 0.000000 10 N 15.597246 14.411037 13.552272 7.626844 0.000000 11 C 1.364919 1.324104 2.093502 8.052568 15.574371 12 C 1.324454 2.218178 1.351968 6.808194 14.335377 13 C 3.613015 2.450113 1.449745 4.666226 12.119171 14 C 4.388550 3.428423 2.505604 3.796861 11.414353 15 C 4.562010 3.361900 2.990686 4.693009 12.135372 16 C 4.562450 3.910763 3.608773 5.633563 13.001879 17 C 5.290306 4.541310 4.604256 6.678344 13.799945 18 C 5.986115 4.762595 5.094211 6.928767 13.787487 19 C 5.959970 4.299995 4.660046 6.210990 13.005105 20 C 5.277317 3.565932 3.633276 5.093943 12.192636 21 C 5.812181 4.647824 3.792129 2.385612 9.960122 22 C 6.766880 5.871333 4.855720 1.346580 8.930314 23 C 8.474931 7.998120 6.813831 2.311874 7.791414 24 C 8.891790 8.053726 7.007482 1.342812 6.876357 25 C 10.315807 9.364677 8.373382 2.445634 5.400935 26 C 11.304231 10.527380 9.456389 3.728078 4.841858 27 C 12.626169 11.753161 10.726998 4.873504 3.516103 28 C 13.045574 11.945816 11.035496 5.078803 2.596664 29 C 12.205900 10.940290 10.128794 4.232101 3.517658 30 C 10.836039 9.616807 8.776250 2.844417 4.841964 31 C 14.451586 13.299940 12.420174 6.480036 1.163855 32 H 2.156325 2.102855 3.136282 9.010268 16.500969 33 H 2.153095 3.245082 2.137831 6.587148 14.015522 34 H 4.379461 4.266379 3.732730 5.832756 13.223033 35 H 6.816182 5.654471 6.099921 7.862660 14.477543 36 H 6.325061 4.809613 4.209316 2.559916 9.755524 37 H 9.187201 8.891816 7.656462 3.347081 7.723954 38 H 11.143933 10.582233 9.427123 4.085556 5.639540 39 H 13.415653 12.652750 11.579135 5.835186 3.499047 40 H 12.709246 11.289168 10.583192 4.869633 3.500718 41 H 10.255149 8.880511 8.145383 2.485069 5.658080 42 H 4.219187 2.510171 2.057302 4.774112 11.994299 43 H 3.989904 3.243033 2.081223 4.525778 11.799933 11 12 13 14 15 11 C 0.000000 12 C 2.097764 0.000000 13 C 3.487096 2.533212 0.000000 14 C 4.367754 3.299784 1.559781 0.000000 15 C 4.252993 3.831998 2.579033 1.571226 0.000000 16 C 4.427598 4.045107 3.617188 2.578146 1.401539 17 C 4.944648 5.057444 4.761681 3.850186 2.403320 18 C 5.339716 5.808991 5.142691 4.382344 2.811164 19 C 5.167731 5.643082 4.467890 3.878521 2.437587 20 C 4.617566 4.717517 3.187442 2.598266 1.398733 21 C 5.723280 4.672227 2.499600 1.485818 2.455795 22 C 6.868321 5.530533 3.559579 2.580573 3.656292 23 C 8.849429 7.176200 5.622861 4.757539 5.902217 24 C 9.058843 7.612054 5.672432 4.815490 5.816441 25 C 10.424853 9.038735 6.994145 6.188068 7.095587 26 C 11.527775 10.001670 8.114994 7.325662 8.307182 27 C 12.797366 11.327209 9.353447 8.588563 9.507098 28 C 13.072948 11.776795 9.617176 8.875393 9.663601 29 C 12.117529 10.977644 8.697651 7.968202 8.649566 30 C 10.772709 9.606873 7.354229 6.592016 7.316071 31 C 14.449072 13.186756 10.992337 10.272823 11.020444 32 H 1.081483 3.141201 4.475212 5.326925 5.009818 33 H 3.157125 1.079707 2.863007 3.405878 4.220004 34 H 4.568603 3.819541 3.855326 2.805827 2.181645 35 H 6.124349 6.764388 6.215789 5.467676 3.896660 36 H 6.010350 5.286402 2.908415 2.197105 2.686352 37 H 9.670206 7.889445 6.533825 5.705116 6.866933 38 H 11.494205 9.831808 8.158220 7.371967 8.443556 39 H 13.657995 12.105290 10.231540 9.474363 10.436757 40 H 12.512760 11.521943 9.150913 8.460948 9.020109 41 H 10.079863 9.076100 6.725574 5.983938 6.583562 42 H 3.759328 3.343712 1.087071 2.183719 2.840338 43 H 4.118050 2.776796 1.092141 2.162188 3.509456 16 17 18 19 20 16 C 0.000000 17 C 1.390030 0.000000 18 C 2.440691 1.398537 0.000000 19 C 2.808056 2.398100 1.387833 0.000000 20 C 2.397990 2.724914 2.376242 1.370880 0.000000 21 C 3.577676 4.712300 5.019572 4.306835 3.025083 22 C 4.543454 5.717706 6.143600 5.536773 4.328690 23 C 6.511257 7.711299 8.314187 7.863781 6.715416 24 C 6.614772 7.706445 8.080198 7.462962 6.356481 25 C 7.924966 8.928739 9.183756 8.504058 7.474553 26 C 9.047982 10.088565 10.437144 9.826737 8.788172 27 C 10.277939 11.256529 11.515267 10.859860 9.877219 28 C 10.520779 11.398530 11.487668 10.737772 9.836711 29 C 9.578220 10.391577 10.366459 9.545652 8.687062 30 C 8.249329 9.119024 9.161156 8.359715 7.433202 31 C 11.883766 12.714179 12.742662 11.972404 11.123501 32 H 5.087789 5.351937 5.603246 5.501041 5.183399 33 H 4.367694 5.522360 6.420763 6.305207 5.294251 34 H 1.082579 2.133532 3.405800 3.889297 3.399834 35 H 3.404984 2.141959 1.089474 2.180215 3.383166 36 H 3.963888 4.878013 4.876336 3.928739 2.711976 37 H 7.374252 8.581733 9.262141 8.880278 7.745341 38 H 9.088782 10.197174 10.682680 10.161633 9.080829 39 H 11.156594 12.159668 12.478958 11.866198 10.872067 40 H 9.993675 10.709950 10.545598 9.660189 8.892775 41 H 7.587413 8.388395 8.317135 7.442698 6.556152 42 H 4.076435 5.031991 5.115835 4.194141 2.942513 43 H 4.483379 5.720423 6.183829 5.514636 4.197510 21 22 23 24 25 21 C 0.000000 22 C 1.382532 0.000000 23 C 3.806621 2.439200 0.000000 24 C 3.540922 2.236381 1.408200 0.000000 25 C 4.822630 3.621705 2.562158 1.475639 0.000000 26 C 6.044343 4.749873 3.027513 2.514944 1.405292 27 C 7.246053 6.010574 4.415609 3.787456 2.428238 28 C 7.443466 6.358526 5.234128 4.279726 2.804272 29 C 6.495616 5.572055 4.986126 3.768921 2.428439 30 C 5.126354 4.184951 3.809303 2.487913 1.406054 31 C 8.826430 7.775583 6.641409 5.712514 4.237081 32 H 6.657225 7.855189 9.894039 10.059656 11.406882 33 H 4.674924 5.284910 6.615741 7.225111 8.671620 34 H 3.900705 4.643018 6.316647 6.648156 8.022039 35 H 6.057759 7.143797 9.266577 9.000659 10.045395 36 H 1.084068 2.088377 4.472003 3.878777 4.940021 37 H 4.853336 3.501920 1.080799 2.240335 2.945955 38 H 6.227323 4.864477 2.719635 2.752473 2.170022 39 H 8.179927 6.897906 5.066736 4.662066 3.410750 40 H 6.975626 6.212573 5.931366 4.636142 3.411574 41 H 4.499051 3.798473 4.086676 2.679691 2.153070 42 H 2.704539 3.887379 6.098278 5.905862 7.101764 43 H 2.758893 3.454154 5.182210 5.354170 6.669635 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417018 1.405023 0.000000 29 C 2.797590 2.434063 1.405862 0.000000 30 C 2.422826 2.796980 2.416560 1.387831 0.000000 31 C 3.726449 2.457364 1.432809 2.458946 3.726483 32 H 12.540646 13.794493 14.022840 13.024548 11.693462 33 H 9.520736 10.874104 11.439421 10.750448 9.380931 34 H 9.030539 10.315229 10.697859 9.868310 8.519840 35 H 11.295407 12.329469 12.249899 11.111826 9.959407 36 H 6.271790 7.347398 7.338940 6.242675 4.939689 37 H 2.889106 4.225576 5.279276 5.317575 4.327260 38 H 1.083881 2.130969 3.391028 3.881340 3.413321 39 H 2.149262 1.083961 2.161388 3.416133 3.880933 40 H 3.881720 3.415898 2.161865 1.084140 2.149178 41 H 3.401947 3.880148 3.400867 2.146294 1.083207 42 H 8.309174 9.461563 9.573599 8.550997 7.261576 43 H 7.682928 8.934738 9.294808 8.482114 7.155059 31 32 33 34 35 31 C 0.000000 32 H 15.385437 0.000000 33 H 12.859856 4.171934 0.000000 34 H 12.087513 5.299486 3.920681 0.000000 35 H 13.462831 6.241908 7.400548 4.269888 0.000000 36 H 8.659548 6.851486 5.457669 4.524003 5.862122 37 H 6.613867 10.729783 7.223784 7.072421 10.200450 38 H 4.586408 12.535730 9.247869 8.943065 11.568312 39 H 2.679814 14.673720 11.586444 11.125880 13.294703 40 H 2.681417 13.370671 11.381397 10.383711 11.233923 41 H 4.602377 10.955623 8.961742 7.971587 9.101213 42 H 10.899328 4.603284 3.842717 4.548679 6.151378 43 H 10.671698 5.145284 2.774995 4.544055 7.264974 36 37 38 39 40 36 H 0.000000 37 H 5.549995 0.000000 38 H 6.626869 2.215463 0.000000 39 H 8.347631 4.665046 2.451930 0.000000 40 H 6.565351 6.342613 4.965437 4.311309 0.000000 41 H 4.132978 4.814312 4.308249 4.964107 2.477551 42 H 2.689398 7.071649 8.483015 10.393413 8.887885 43 H 3.310369 6.012322 7.647823 9.755950 9.013283 41 42 43 41 H 0.000000 42 H 6.525722 0.000000 43 H 6.647331 1.781541 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099097 0.0578113 0.0546273 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6892528206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000272 -0.000134 0.000059 Rot= 1.000000 0.000002 -0.000001 -0.000009 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3495 1191. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2927 231. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002863 0.000000081 0.000000283 2 9 -0.000000618 0.000002069 0.000000280 3 9 -0.000000145 -0.000001127 -0.000001123 4 8 0.000002772 -0.000003638 -0.000000119 5 1 -0.000005088 0.000000594 0.000000007 6 7 0.000000824 -0.000000814 -0.000003177 7 7 0.000002222 -0.000000778 -0.000000801 8 7 0.000000301 -0.000002103 -0.000001740 9 7 0.000000334 -0.000000882 -0.000000028 10 7 0.000001887 -0.000001489 -0.000001972 11 6 -0.000002751 0.000001360 0.000000879 12 6 -0.000003017 0.000000652 0.000001235 13 6 -0.000000974 -0.000000577 0.000003220 14 6 -0.000008757 0.000008375 -0.000002335 15 6 0.000006137 -0.000005951 0.000003128 16 6 0.000000496 0.000001067 0.000000352 17 6 -0.000000808 0.000006583 0.000000319 18 6 0.000000003 -0.000004444 -0.000001141 19 6 -0.000000494 0.000002876 0.000000461 20 6 0.000002581 0.000002789 0.000002069 21 6 0.000002705 -0.000003573 -0.000001057 22 6 0.000002492 0.000001185 0.000000227 23 6 0.000001869 -0.000002876 -0.000003779 24 6 -0.000002342 0.000002814 0.000004773 25 6 0.000000931 0.000000945 -0.000001958 26 6 -0.000000035 0.000000145 0.000000048 27 6 0.000000345 0.000001895 -0.000000844 28 6 0.000001316 -0.000002430 -0.000002111 29 6 0.000001153 -0.000001436 0.000001267 30 6 0.000001289 -0.000001253 -0.000000321 31 6 0.000000811 0.000001647 0.000005009 32 1 -0.000000273 -0.000000939 -0.000001100 33 1 -0.000001826 -0.000000973 -0.000000552 34 1 -0.000001880 0.000000285 -0.000001242 35 1 -0.000000096 0.000002701 0.000000198 36 1 -0.000000907 0.000000478 0.000000913 37 1 -0.000001169 -0.000000949 0.000000165 38 1 -0.000000357 -0.000001423 -0.000000535 39 1 0.000000095 -0.000001082 0.000000634 40 1 0.000001568 0.000000303 0.000000892 41 1 0.000001141 0.000000156 0.000000203 42 1 -0.000000345 0.000000656 -0.000000952 43 1 0.000001473 -0.000000919 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008757 RMS 0.000002240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004892 RMS 0.000001067 Search for a local minimum. Step number 20 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.69D-09 DEPred=-2.78D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.03D-03 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00259 0.00389 0.00870 0.01094 Eigenvalues --- 0.01198 0.01480 0.01489 0.01625 0.01733 Eigenvalues --- 0.01748 0.01763 0.01947 0.02016 0.02018 Eigenvalues --- 0.02050 0.02083 0.02088 0.02096 0.02127 Eigenvalues --- 0.02129 0.02159 0.02163 0.02165 0.02231 Eigenvalues --- 0.02248 0.02310 0.02353 0.02420 0.02446 Eigenvalues --- 0.02484 0.03705 0.04265 0.04766 0.05121 Eigenvalues --- 0.05496 0.06455 0.06741 0.07164 0.07637 Eigenvalues --- 0.08009 0.08248 0.09478 0.12183 0.12940 Eigenvalues --- 0.15687 0.15780 0.15973 0.15988 0.16000 Eigenvalues --- 0.16005 0.16006 0.16013 0.16103 0.16171 Eigenvalues --- 0.16503 0.18157 0.20303 0.21264 0.22040 Eigenvalues --- 0.22593 0.23000 0.23243 0.23695 0.23889 Eigenvalues --- 0.23911 0.24091 0.24382 0.24859 0.24971 Eigenvalues --- 0.25028 0.25149 0.25260 0.25780 0.26281 Eigenvalues --- 0.26664 0.27888 0.31423 0.32894 0.33521 Eigenvalues --- 0.34421 0.34680 0.35017 0.35149 0.35290 Eigenvalues --- 0.35380 0.35397 0.35521 0.35569 0.35761 Eigenvalues --- 0.35923 0.35961 0.36405 0.37135 0.38747 Eigenvalues --- 0.38989 0.39682 0.40821 0.41262 0.41917 Eigenvalues --- 0.42422 0.43961 0.44639 0.44822 0.45315 Eigenvalues --- 0.45859 0.46026 0.46115 0.46743 0.48003 Eigenvalues --- 0.48889 0.50121 0.50498 0.50807 0.51611 Eigenvalues --- 0.52467 0.53385 0.54555 0.54853 0.58351 Eigenvalues --- 0.59259 0.64518 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.32284795D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40065 -0.40065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017991 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 -0.00000 0.00001 0.00000 0.00001 3.38116 R2 3.20190 -0.00000 -0.00000 -0.00001 -0.00001 3.20189 R3 2.56469 -0.00000 -0.00000 0.00000 -0.00000 2.56468 R4 2.61720 -0.00000 0.00001 0.00000 0.00002 2.61721 R5 1.83162 0.00000 -0.00000 0.00000 0.00000 1.83163 R6 2.68161 0.00000 0.00000 0.00001 0.00002 2.68163 R7 2.57932 0.00000 0.00000 0.00000 0.00000 2.57933 R8 2.50285 0.00000 -0.00000 0.00000 0.00000 2.50286 R9 2.57739 0.00000 0.00000 0.00000 0.00000 2.57739 R10 2.50219 -0.00000 -0.00000 -0.00000 -0.00000 2.50219 R11 2.55485 -0.00000 0.00000 -0.00000 0.00000 2.55485 R12 2.73962 0.00000 0.00000 0.00001 0.00001 2.73963 R13 2.54467 0.00000 -0.00000 0.00000 -0.00000 2.54466 R14 2.53755 0.00000 0.00000 -0.00000 -0.00000 2.53755 R15 2.19937 -0.00000 0.00000 -0.00000 -0.00000 2.19937 R16 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R17 2.04035 0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94756 0.00000 -0.00000 0.00001 0.00000 2.94756 R19 2.05427 0.00000 -0.00000 0.00000 0.00000 2.05427 R20 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06385 R21 2.96919 -0.00000 -0.00001 -0.00002 -0.00003 2.96916 R22 2.80779 -0.00000 0.00000 0.00000 0.00000 2.80779 R23 2.64852 0.00000 -0.00000 0.00000 -0.00000 2.64852 R24 2.64322 0.00000 -0.00000 0.00001 0.00000 2.64323 R25 2.62678 0.00000 -0.00000 0.00000 0.00000 2.62678 R26 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R27 2.64285 -0.00000 0.00000 -0.00001 -0.00000 2.64285 R28 2.62262 0.00000 -0.00000 0.00000 0.00000 2.62263 R29 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R30 2.59059 0.00000 -0.00001 0.00000 -0.00001 2.59058 R31 2.61261 -0.00000 -0.00000 -0.00000 -0.00000 2.61260 R32 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R33 2.66111 0.00000 -0.00000 0.00001 0.00001 2.66112 R34 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04242 R35 2.78855 -0.00000 0.00000 -0.00000 -0.00000 2.78855 R36 2.65562 0.00000 -0.00000 0.00000 -0.00000 2.65562 R37 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R38 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R39 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R40 2.65511 -0.00000 -0.00000 -0.00000 -0.00000 2.65511 R41 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R42 2.65669 -0.00000 0.00000 -0.00000 0.00000 2.65669 R43 2.70762 0.00000 -0.00000 0.00000 0.00000 2.70762 R44 2.62262 0.00000 -0.00000 0.00000 0.00000 2.62262 R45 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R46 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04697 A1 1.55059 0.00000 -0.00000 0.00000 0.00000 1.55059 A2 1.90919 -0.00000 -0.00000 -0.00001 -0.00001 1.90918 A3 1.78921 -0.00000 -0.00000 0.00000 0.00000 1.78921 A4 1.78543 0.00000 0.00000 0.00000 0.00000 1.78544 A5 1.91150 -0.00000 -0.00000 -0.00000 -0.00000 1.91149 A6 2.11312 -0.00000 -0.00001 -0.00000 -0.00001 2.11311 A7 2.25827 0.00000 0.00001 0.00001 0.00001 2.25828 A8 1.96381 0.00000 0.00000 0.00000 0.00001 1.96381 A9 2.01100 0.00000 0.00000 -0.00000 -0.00000 2.01099 A10 2.15048 -0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12169 0.00000 -0.00000 0.00001 0.00001 2.12169 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21423 -0.00000 0.00000 0.00000 0.00001 2.21424 A14 2.14133 0.00000 -0.00001 -0.00000 -0.00001 2.14132 A15 1.96653 0.00000 0.00000 0.00000 0.00000 1.96653 A16 1.87663 -0.00000 -0.00001 -0.00001 -0.00002 1.87661 A17 1.90441 -0.00000 0.00001 0.00001 0.00002 1.90443 A18 1.91802 -0.00000 -0.00000 -0.00001 -0.00001 1.91802 A19 1.88389 0.00000 0.00000 0.00001 0.00001 1.88390 A20 1.91417 0.00000 -0.00000 -0.00000 -0.00000 1.91416 A21 1.83082 0.00000 -0.00000 -0.00000 -0.00001 1.83082 A22 1.95349 -0.00000 -0.00000 0.00000 -0.00000 1.95349 A23 1.95498 -0.00000 0.00000 -0.00001 -0.00001 1.95497 A24 1.93583 -0.00000 -0.00000 -0.00001 -0.00001 1.93582 A25 1.92495 -0.00000 0.00000 -0.00002 -0.00002 1.92493 A26 1.86513 0.00000 0.00000 0.00004 0.00004 1.86517 A27 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746 A28 2.12837 0.00000 -0.00000 0.00000 0.00000 2.12837 A29 2.05629 -0.00000 -0.00000 -0.00001 -0.00001 2.05628 A30 2.07414 0.00000 0.00000 0.00000 0.00001 2.07415 A31 2.13523 0.00000 -0.00001 0.00000 -0.00001 2.13522 A32 2.07265 -0.00000 0.00001 -0.00001 0.00001 2.07266 A33 2.06246 -0.00000 0.00000 -0.00000 -0.00000 2.06246 A34 2.08784 -0.00000 0.00000 -0.00000 -0.00000 2.08784 A35 2.13190 0.00000 -0.00000 0.00000 0.00000 2.13190 A36 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 A37 2.06488 0.00000 -0.00000 0.00000 -0.00000 2.06488 A38 2.14412 -0.00000 0.00000 -0.00000 0.00000 2.14412 A39 2.07586 0.00000 -0.00000 -0.00000 -0.00000 2.07585 A40 2.04537 -0.00000 -0.00001 -0.00000 -0.00001 2.04536 A41 2.08498 0.00000 0.00000 -0.00000 -0.00000 2.08498 A42 2.15217 0.00000 0.00000 0.00001 0.00001 2.15218 A43 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A44 2.03574 0.00000 -0.00001 0.00000 -0.00000 2.03574 A45 2.01004 -0.00000 0.00000 -0.00000 0.00000 2.01004 A46 1.96152 -0.00000 -0.00000 -0.00000 -0.00001 1.96152 A47 2.19342 -0.00000 -0.00000 -0.00000 -0.00000 2.19342 A48 2.12721 0.00000 0.00001 0.00000 0.00001 2.12722 A49 1.95324 0.00000 0.00000 0.00000 0.00000 1.95324 A50 2.09845 0.00000 -0.00000 0.00000 0.00000 2.09845 A51 2.23148 -0.00000 0.00000 -0.00001 -0.00000 2.23147 A52 1.99557 -0.00000 -0.00000 -0.00000 -0.00001 1.99557 A53 2.09993 -0.00000 -0.00000 0.00000 0.00000 2.09993 A54 2.18765 0.00000 0.00000 0.00000 0.00000 2.18765 A55 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A56 2.08341 0.00000 -0.00000 0.00000 -0.00000 2.08341 A57 2.07763 -0.00000 -0.00000 0.00000 0.00000 2.07763 A58 2.10652 -0.00000 -0.00000 -0.00000 -0.00000 2.10652 A59 2.10816 -0.00000 0.00000 -0.00000 0.00000 2.10817 A60 2.06849 0.00000 -0.00000 0.00000 -0.00000 2.06849 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 -0.00000 0.00000 -0.00000 0.00000 2.09422 A64 2.09406 -0.00000 -0.00000 0.00000 0.00000 2.09406 A65 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A66 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A67 2.09030 0.00000 -0.00000 0.00000 -0.00000 2.09030 A68 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A69 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A70 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A71 2.08018 0.00000 -0.00000 0.00000 0.00000 2.08018 A72 2.09588 0.00000 -0.00000 0.00000 -0.00000 2.09588 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14141 -0.00000 -0.00001 -0.00000 -0.00001 3.14139 D1 -0.00667 -0.00000 -0.00001 -0.00001 -0.00002 -0.00669 D2 3.08656 -0.00000 -0.00001 -0.00000 -0.00001 3.08655 D3 0.00152 0.00000 0.00001 0.00000 0.00001 0.00153 D4 3.13752 0.00000 0.00002 -0.00001 0.00000 3.13752 D5 -2.91175 -0.00000 -0.00009 -0.00002 -0.00012 -2.91187 D6 -0.81123 -0.00000 -0.00010 -0.00003 -0.00013 -0.81136 D7 1.28322 0.00000 -0.00010 0.00001 -0.00009 1.28314 D8 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D9 3.13631 -0.00000 -0.00000 0.00000 0.00000 3.13631 D10 -0.00405 -0.00000 0.00001 -0.00002 -0.00001 -0.00406 D11 3.13765 -0.00000 -0.00001 -0.00001 -0.00001 3.13764 D12 -0.00317 0.00000 0.00001 -0.00001 0.00001 -0.00317 D13 -3.12088 0.00000 -0.00002 -0.00001 -0.00003 -3.12091 D14 0.00064 -0.00000 -0.00001 -0.00000 -0.00001 0.00063 D15 -3.13369 0.00000 -0.00001 0.00000 -0.00000 -3.13369 D16 0.00479 0.00000 -0.00001 0.00002 0.00000 0.00479 D17 -3.13691 0.00000 -0.00000 0.00001 0.00001 -3.13690 D18 3.11991 0.00000 0.00002 0.00002 0.00004 3.11995 D19 -0.02178 0.00000 0.00003 0.00001 0.00004 -0.02174 D20 1.78909 0.00000 0.00009 0.00009 0.00018 1.78927 D21 -0.32697 0.00000 0.00009 0.00011 0.00020 -0.32677 D22 -2.40193 0.00000 0.00010 0.00011 0.00021 -2.40172 D23 -1.32337 0.00000 0.00005 0.00009 0.00014 -1.32323 D24 2.84375 0.00000 0.00006 0.00010 0.00016 2.84391 D25 0.76879 0.00000 0.00006 0.00011 0.00017 0.76896 D26 0.01019 0.00000 0.00001 0.00001 0.00002 0.01021 D27 -3.08514 -0.00000 0.00001 0.00000 0.00001 -3.08513 D28 -0.00921 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D29 3.14063 -0.00000 -0.00001 -0.00001 -0.00002 3.14061 D30 1.12975 0.00000 0.00001 0.00003 0.00005 1.12979 D31 -0.98245 0.00000 0.00002 0.00004 0.00006 -0.98239 D32 -3.04527 -0.00000 0.00002 0.00001 0.00002 -3.04525 D33 -3.06112 0.00000 0.00000 0.00002 0.00002 -3.06110 D34 1.10987 0.00000 0.00001 0.00002 0.00003 1.10990 D35 -0.95295 -0.00000 0.00000 -0.00001 -0.00000 -0.95296 D36 -0.97423 0.00000 -0.00000 0.00002 0.00002 -0.97421 D37 -3.08643 0.00000 0.00001 0.00002 0.00003 -3.08640 D38 1.13393 -0.00000 0.00000 -0.00001 -0.00001 1.13393 D39 -0.03793 -0.00000 0.00000 -0.00003 -0.00003 -0.03795 D40 -3.12865 -0.00000 0.00001 -0.00003 -0.00002 -3.12867 D41 2.00024 0.00000 -0.00000 -0.00004 -0.00004 2.00020 D42 -1.09048 0.00000 0.00000 -0.00004 -0.00004 -1.09052 D43 -2.18418 -0.00000 0.00000 -0.00004 -0.00004 -2.18422 D44 1.00829 -0.00000 0.00001 -0.00004 -0.00004 1.00825 D45 0.12606 0.00000 0.00006 0.00007 0.00013 0.12619 D46 -3.01617 -0.00000 0.00005 0.00004 0.00009 -3.01608 D47 -1.90608 0.00000 0.00006 0.00009 0.00015 -1.90592 D48 1.23488 0.00000 0.00005 0.00006 0.00011 1.23499 D49 2.27138 0.00000 0.00006 0.00009 0.00015 2.27153 D50 -0.87085 0.00000 0.00005 0.00006 0.00011 -0.87074 D51 -3.11196 -0.00000 0.00001 -0.00000 0.00001 -3.11195 D52 -0.02280 -0.00000 0.00002 0.00001 0.00003 -0.02277 D53 -0.01917 -0.00000 0.00001 -0.00000 0.00000 -0.01917 D54 3.06999 -0.00000 0.00002 0.00001 0.00003 3.07002 D55 0.04907 0.00000 -0.00003 0.00002 -0.00000 0.04906 D56 -3.13210 0.00000 -0.00001 -0.00000 -0.00001 -3.13211 D57 -3.04280 0.00000 -0.00002 0.00002 -0.00000 -3.04280 D58 0.05922 0.00000 -0.00001 -0.00001 -0.00001 0.05921 D59 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D60 -0.04663 0.00000 -0.00000 0.00001 0.00001 -0.04662 D61 0.05177 -0.00000 -0.00001 -0.00001 -0.00002 0.05175 D62 -3.13769 -0.00000 -0.00002 0.00000 -0.00002 -3.13771 D63 -3.11553 -0.00000 -0.00000 -0.00001 -0.00001 -3.11554 D64 0.07478 0.00000 -0.00001 -0.00001 -0.00001 0.07477 D65 0.07460 -0.00000 -0.00000 -0.00002 -0.00002 0.07459 D66 -3.01827 0.00000 -0.00000 -0.00001 -0.00001 -3.01829 D67 -0.03481 0.00000 -0.00000 0.00001 0.00001 -0.03481 D68 3.05572 0.00000 0.00000 0.00000 0.00000 3.05573 D69 3.06939 -0.00000 0.00002 -0.00003 -0.00000 3.06939 D70 -0.03178 -0.00000 0.00000 0.00000 0.00001 -0.03177 D71 0.06561 -0.00000 -0.00001 -0.00007 -0.00008 0.06553 D72 -3.12865 -0.00000 -0.00001 -0.00006 -0.00007 -3.12872 D73 -3.07535 -0.00000 -0.00000 -0.00004 -0.00004 -3.07539 D74 0.01357 -0.00000 0.00000 -0.00003 -0.00003 0.01354 D75 0.00396 -0.00000 -0.00001 0.00000 -0.00001 0.00395 D76 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D77 -3.13151 0.00000 -0.00001 0.00002 0.00001 -3.13151 D78 0.00135 0.00000 -0.00000 0.00002 0.00002 0.00137 D79 -3.09395 -0.00000 -0.00013 0.00014 0.00000 -3.09394 D80 0.04784 -0.00000 -0.00013 0.00013 -0.00000 0.04784 D81 0.05685 -0.00000 -0.00015 0.00014 -0.00001 0.05684 D82 -3.08454 -0.00000 -0.00014 0.00013 -0.00002 -3.08455 D83 -3.13940 -0.00000 -0.00000 -0.00000 -0.00001 -3.13940 D84 0.00627 -0.00000 -0.00001 0.00001 -0.00000 0.00627 D85 0.00200 -0.00000 -0.00000 0.00000 0.00000 0.00200 D86 -3.13552 -0.00000 -0.00001 0.00001 0.00000 -3.13552 D87 3.13955 0.00000 0.00000 0.00000 0.00001 3.13956 D88 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D89 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D92 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D93 3.13694 0.00000 0.00001 -0.00001 -0.00000 3.13694 D94 -0.00331 0.00000 0.00001 -0.00001 -0.00000 -0.00331 D95 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D96 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D97 3.13941 -0.00000 0.00001 -0.00001 -0.00000 3.13941 D98 -0.00182 0.00000 0.00000 -0.00000 0.00000 -0.00182 D99 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D100 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00037 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000829 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-1.265405D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177601 5.333182 7.729901 2 9 0 -0.351718 7.447399 1.371439 3 9 0 2.904224 10.174099 4.808389 4 8 0 2.673714 5.922374 5.014483 5 1 0 1.725355 5.726956 4.971113 6 7 0 5.255060 6.051385 1.664044 7 7 0 4.960213 8.131351 2.526197 8 7 0 4.757698 7.180983 3.483276 9 7 0 1.855255 7.719837 8.754510 10 7 0 -0.054081 9.154004 15.997878 11 6 0 5.254423 7.401196 1.461509 12 6 0 4.935248 5.953320 2.945559 13 6 0 4.379554 7.547884 4.833890 14 6 0 2.861480 7.325376 5.114715 15 6 0 1.978522 8.110943 4.079353 16 6 0 1.170092 7.414098 3.170971 17 6 0 0.427567 8.135818 2.243628 18 6 0 0.418883 9.534179 2.223387 19 6 0 1.245929 10.220273 3.101655 20 6 0 2.011698 9.506201 3.986530 21 6 0 2.505980 7.839918 6.462502 22 6 0 2.172020 7.117142 7.592748 23 6 0 1.759661 5.491866 9.364230 24 6 0 1.630529 6.841448 9.745002 25 6 0 1.271074 7.316883 11.094914 26 6 0 1.085484 6.424488 12.164508 27 6 0 0.744788 6.892193 13.427081 28 6 0 0.584045 8.271562 13.640600 29 6 0 0.769121 9.173212 12.577952 30 6 0 1.109279 8.695311 11.320184 31 6 0 0.232032 8.758360 14.941392 32 1 0 5.482664 7.857222 0.507805 33 1 0 4.822230 5.044401 3.517278 34 1 0 1.139492 6.332571 3.134383 35 1 0 -0.273076 10.036831 1.548488 36 1 0 2.505738 8.916794 6.587164 37 1 0 1.619999 4.613287 9.978006 38 1 0 1.208516 5.356816 12.024011 39 1 0 0.604111 6.197017 14.246783 40 1 0 0.645430 10.237494 12.743379 41 1 0 1.252437 9.385348 10.497571 42 1 0 4.631258 8.596514 4.970801 43 1 0 4.945468 6.938463 5.541789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162220 0.000000 3 F 5.700674 5.463394 0.000000 4 O 2.822547 4.975008 4.262953 0.000000 5 H 2.823207 4.497978 4.603617 0.969254 0.000000 6 N 6.839677 5.785363 5.692987 4.231481 4.847760 7 N 6.530789 5.478856 3.688944 4.037229 4.714131 8 N 5.301424 5.535067 3.761654 2.876053 3.677358 9 N 2.617222 7.710687 4.763990 4.229486 4.278147 10 N 9.377555 14.728672 11.618813 11.769421 11.683347 11 C 7.282599 5.607054 4.941056 4.633637 5.251163 12 C 5.556897 5.715080 5.040850 3.065279 3.802305 13 C 4.259152 5.863753 3.012350 2.363215 3.221705 14 C 3.357934 4.934739 2.865464 1.419055 1.966303 15 C 4.591523 3.633608 2.375928 2.479433 2.557874 16 C 5.111666 2.356974 3.647733 2.807963 2.528888 17 C 6.404419 1.357173 4.106875 4.197874 3.863424 18 C 7.145848 2.382077 3.642616 5.091130 4.873582 19 C 6.795022 3.637987 2.380129 4.916239 4.890257 20 C 5.608425 4.082046 1.384970 3.786656 3.915876 21 C 2.828048 5.851446 2.888441 2.408706 2.701522 22 C 1.789233 6.721830 4.199257 2.885588 3.000849 23 C 1.694369 8.495100 6.632421 4.465549 4.399536 24 C 2.575808 8.626299 6.090895 4.930593 4.903173 25 C 4.010009 9.858826 7.095862 6.394036 6.343120 26 C 4.695680 10.936280 8.454577 7.341488 7.255406 27 C 6.077938 12.118130 9.471848 8.685223 8.592013 28 C 6.790425 12.332364 9.327960 9.181247 9.107009 29 C 6.342968 11.393886 8.119516 8.449940 8.405657 30 C 5.033424 10.132587 6.914631 7.063887 7.035722 31 C 8.217219 13.645622 10.574624 10.608872 10.527388 32 H 8.333840 5.912177 5.523703 5.651901 6.211000 33 H 4.982334 6.094978 5.626679 2.761989 3.488575 34 H 4.816143 2.564083 4.546858 2.461071 2.020787 35 H 8.144937 2.596668 4.554232 6.133958 5.855178 36 H 3.775685 6.126007 2.214418 3.386458 3.660012 37 H 2.425520 9.273234 7.700442 5.240285 5.130336 38 H 4.402166 10.967322 8.840070 7.183324 7.081490 39 H 6.759573 12.971181 10.497189 9.465413 9.355009 40 H 7.178773 11.751593 8.250469 9.081301 9.050929 41 H 4.993594 9.466533 5.976397 6.639012 6.644488 42 H 4.927717 6.253473 2.344739 3.314349 4.083948 43 H 3.876319 6.760992 3.895369 2.543886 3.487485 6 7 8 9 10 6 N 0.000000 7 N 2.270793 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038477 6.971513 6.041560 0.000000 10 N 15.597180 14.410939 13.552170 7.626846 0.000000 11 C 1.364921 1.324102 2.093506 8.052561 15.574292 12 C 1.324454 2.218177 1.351969 6.808146 14.335299 13 C 3.613024 2.450111 1.449748 4.666146 12.119050 14 C 4.388554 3.428513 2.505611 3.796867 11.414360 15 C 4.561929 3.362021 2.990644 4.693107 12.135514 16 C 4.562321 3.910907 3.608711 5.633723 13.002132 17 C 5.290129 4.541447 4.604180 6.678542 13.800293 18 C 5.985926 4.762698 5.094130 6.928965 13.787850 19 C 5.959822 4.300075 4.659983 6.211137 13.005365 20 C 5.277224 3.566024 3.633239 5.094036 12.192783 21 C 5.812184 4.647869 3.792126 2.385616 9.960127 22 C 6.766867 5.871335 4.855673 1.346579 8.930316 23 C 8.474888 7.998069 6.813734 2.311872 7.791419 24 C 8.891755 8.053682 7.007403 1.342812 6.876357 25 C 10.315761 9.364615 8.373294 2.445635 5.400936 26 C 11.304172 10.527295 9.456280 3.728078 4.841859 27 C 12.626105 11.753067 10.726887 4.873505 3.516103 28 C 13.045515 11.945730 11.035397 5.078804 2.596665 29 C 12.205852 10.940224 10.128715 4.232103 3.517659 30 C 10.835999 9.616754 8.776177 2.844418 4.841965 31 C 14.451522 13.299846 12.420073 6.480038 1.163854 32 H 2.156325 2.102857 3.136288 9.010278 16.500896 33 H 2.153099 3.245079 2.137826 6.587071 14.015443 34 H 4.379367 4.266545 3.732686 5.832894 13.223260 35 H 6.815968 5.654562 6.099833 7.862888 14.477990 36 H 6.325066 4.809660 4.209334 2.559926 9.755535 37 H 9.187152 8.891753 7.656353 3.347080 7.723957 38 H 11.143871 10.582143 9.427006 4.085557 5.639540 39 H 13.415582 12.652644 11.579014 5.835186 3.499046 40 H 12.709204 11.289110 10.583125 4.869635 3.500718 41 H 10.255121 8.880480 8.145332 2.485071 5.658081 42 H 4.219177 2.510115 2.057291 4.774014 11.994149 43 H 3.989944 3.242991 2.081238 4.525654 11.799743 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487100 2.533224 0.000000 14 C 4.367818 3.299740 1.559782 0.000000 15 C 4.253043 3.831847 2.579015 1.571211 0.000000 16 C 4.427661 4.044883 3.617160 2.578140 1.401538 17 C 4.944685 5.057192 4.761652 3.850181 2.403324 18 C 5.339711 5.808755 5.142665 4.382335 2.811171 19 C 5.167717 5.642901 4.467875 3.878510 2.437593 20 C 4.617580 4.717386 3.187439 2.598255 1.398736 21 C 5.723316 4.672202 2.499588 1.485820 2.455822 22 C 6.868331 5.530485 3.559500 2.580574 3.656367 23 C 8.849401 7.176114 5.622724 4.757535 5.902320 24 C 9.058818 7.611988 5.672320 4.815494 5.816553 25 C 10.424810 9.038664 6.994028 6.188072 7.095710 26 C 11.527714 10.001584 8.114855 7.325663 8.307308 27 C 12.797296 11.327123 9.353309 8.588565 9.507232 28 C 13.072882 11.776719 9.617055 8.875399 9.663737 29 C 12.117478 10.977582 8.697552 7.968210 8.649696 30 C 10.772670 9.606815 7.354135 6.592024 7.316195 31 C 14.448998 13.186679 10.992215 10.272829 11.020584 32 H 1.081483 3.141203 4.475216 5.327015 5.009924 33 H 3.157128 1.079707 2.863015 3.405759 4.219749 34 H 4.568711 3.819325 3.855297 2.805819 2.181638 35 H 6.124327 6.764134 6.215761 5.467669 3.896667 36 H 6.010379 5.286397 2.908449 2.197105 2.686349 37 H 9.670171 7.889352 6.533677 5.705112 6.867041 38 H 11.494142 9.831715 8.158070 7.371966 8.443679 39 H 13.657916 12.105196 10.231391 9.474364 10.436893 40 H 12.512714 11.521890 9.150831 8.460959 9.020239 41 H 10.079840 9.076056 6.725505 5.983949 6.583679 42 H 3.759289 3.343724 1.087071 2.183716 2.840329 43 H 4.118040 2.776872 1.092142 2.162198 3.509444 16 17 18 19 20 16 C 0.000000 17 C 1.390032 0.000000 18 C 2.440690 1.398534 0.000000 19 C 2.808055 2.398099 1.387835 0.000000 20 C 2.397985 2.724909 2.376239 1.370877 0.000000 21 C 3.577722 4.712351 5.019620 4.306867 3.025103 22 C 4.543584 5.717858 6.143743 5.536874 4.328754 23 C 6.511453 7.711545 8.314422 7.863942 6.715509 24 C 6.614969 7.706694 8.080444 7.463138 6.356587 25 C 7.925183 8.929021 9.184041 8.504263 7.474674 26 C 9.048215 10.088873 10.437452 9.826954 8.788296 27 C 10.278184 11.256858 11.515600 10.860095 9.877352 28 C 10.521019 11.398855 11.488004 10.738013 9.836849 29 C 9.578442 10.391877 10.366772 9.545883 8.687198 30 C 8.249539 9.119301 9.161444 8.359928 7.433329 31 C 11.884015 12.714520 12.743016 11.972658 11.123645 32 H 5.087935 5.352075 5.603328 5.501090 5.183461 33 H 4.367322 5.521966 6.420414 6.304944 5.294048 34 H 1.082579 2.133538 3.405802 3.889297 3.399827 35 H 3.404983 2.141955 1.089475 2.180219 3.383165 36 H 3.963890 4.878015 4.876338 3.928733 2.711969 37 H 7.374463 8.582001 9.262396 8.880452 7.745439 38 H 9.089016 10.197481 10.682982 10.161842 9.080946 39 H 11.156847 12.160010 12.479302 11.866439 10.872202 40 H 9.993890 10.710242 10.545909 9.660421 8.892912 41 H 7.587601 8.388642 8.317396 7.442897 6.556275 42 H 4.076416 5.031972 5.115819 4.194133 2.942519 43 H 4.483355 5.720398 6.183809 5.514628 4.197513 21 22 23 24 25 21 C 0.000000 22 C 1.382530 0.000000 23 C 3.806621 2.439203 0.000000 24 C 3.540927 2.236385 1.408203 0.000000 25 C 4.822634 3.621708 2.562162 1.475638 0.000000 26 C 6.044346 4.749876 3.027517 2.514943 1.405292 27 C 7.246057 6.010577 4.415614 3.787455 2.428238 28 C 7.443470 6.358528 5.234131 4.279724 2.804272 29 C 6.495620 5.572056 4.986130 3.768919 2.428439 30 C 5.126358 4.184952 3.809306 2.487912 1.406054 31 C 8.826435 7.775585 6.641414 5.712514 4.237082 32 H 6.657279 7.855221 9.894035 10.059650 11.406855 33 H 4.674855 5.284820 6.615618 7.225018 8.671531 34 H 3.900738 4.643133 6.316833 6.648335 8.022234 35 H 6.057814 7.143959 9.266852 9.000946 10.045733 36 H 1.084069 2.088376 4.472008 3.878787 4.940032 37 H 4.853337 3.501925 1.080800 2.240336 2.945957 38 H 6.227326 4.864482 2.719639 2.752473 2.170023 39 H 8.179930 6.897909 5.066740 4.662065 3.410750 40 H 6.975632 6.212574 5.931370 4.636142 3.411574 41 H 4.499057 3.798473 4.086679 2.679691 2.153071 42 H 2.704518 3.887286 6.098125 5.905728 7.101623 43 H 2.758883 3.454037 5.181995 5.353993 6.669451 26 27 28 29 30 26 C 0.000000 27 C 1.388853 0.000000 28 C 2.417018 1.405022 0.000000 29 C 2.797590 2.434062 1.405862 0.000000 30 C 2.422826 2.796980 2.416560 1.387832 0.000000 31 C 3.726450 2.457364 1.432810 2.458947 3.726484 32 H 12.540600 13.794435 14.022784 13.024506 11.693436 33 H 9.520635 10.874009 11.439337 10.750376 9.380858 34 H 9.030754 10.315454 10.698075 9.868506 8.520023 35 H 11.295777 12.329872 12.250306 11.112204 9.959750 36 H 6.271800 7.347408 7.338950 6.242685 4.939699 37 H 2.889108 4.225580 5.279278 5.317578 4.327262 38 H 1.083882 2.130970 3.391028 3.881340 3.413322 39 H 2.149263 1.083961 2.161387 3.416133 3.880933 40 H 3.881720 3.415897 2.161865 1.084140 2.149179 41 H 3.401947 3.880149 3.400867 2.146294 1.083207 42 H 8.309008 9.461396 9.573450 8.550872 7.261457 43 H 7.682712 8.934522 9.294618 8.481956 7.154909 31 32 33 34 35 31 C 0.000000 32 H 15.385371 0.000000 33 H 12.859774 4.171937 0.000000 34 H 12.087738 5.299681 3.920274 0.000000 35 H 13.463265 6.241976 7.400178 4.269889 0.000000 36 H 8.659559 6.851525 5.457634 4.523996 5.862128 37 H 6.613870 10.729772 7.223653 7.072624 10.200752 38 H 4.586408 12.535684 9.247759 8.943285 11.568674 39 H 2.679814 14.673652 11.586342 11.126115 13.295123 40 H 2.681417 13.370632 11.381336 10.383898 11.234300 41 H 4.602378 10.955612 8.961682 7.971747 9.101522 42 H 10.899177 4.603236 3.842747 4.548659 6.151361 43 H 10.671507 5.145259 2.775122 4.544025 7.264953 36 37 38 39 40 36 H 0.000000 37 H 5.550002 0.000000 38 H 6.626879 2.215466 0.000000 39 H 8.347642 4.665049 2.451930 0.000000 40 H 6.565362 6.342616 4.965438 4.311308 0.000000 41 H 4.132988 4.814314 4.308250 4.964108 2.477552 42 H 2.689432 7.071483 8.482840 10.393234 8.887779 43 H 3.310422 6.012089 7.647590 9.755719 9.013149 41 42 43 41 H 0.000000 42 H 6.525633 0.000000 43 H 6.647219 1.781541 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099155 0.0578103 0.0546266 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6852293487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.000010 0.000009 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2173 453. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3018 858. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001215 0.000001059 -0.000000608 2 9 -0.000000957 0.000001525 -0.000000458 3 9 -0.000002854 -0.000002090 -0.000002907 4 8 0.000002095 -0.000001082 0.000000286 5 1 -0.000004208 0.000000430 -0.000000989 6 7 -0.000001169 -0.000000571 -0.000003393 7 7 0.000000432 0.000000903 0.000000247 8 7 0.000000851 -0.000001399 -0.000003253 9 7 -0.000000074 0.000001015 0.000001554 10 7 0.000002163 -0.000001219 -0.000001383 11 6 -0.000001251 -0.000001202 0.000002132 12 6 -0.000001953 0.000000510 0.000002373 13 6 -0.000000421 0.000000667 0.000001670 14 6 -0.000006542 0.000002552 -0.000000652 15 6 0.000002255 -0.000001533 0.000000334 16 6 0.000000488 -0.000000533 0.000001643 17 6 0.000000225 0.000006122 0.000001996 18 6 -0.000000818 -0.000002890 -0.000000819 19 6 -0.000001508 0.000002370 -0.000000901 20 6 0.000007494 0.000002586 0.000005051 21 6 0.000002519 -0.000001259 -0.000001151 22 6 0.000000989 -0.000002724 0.000000194 23 6 0.000000046 -0.000002286 -0.000002046 24 6 -0.000000730 0.000002118 0.000001978 25 6 0.000001028 0.000000725 -0.000001991 26 6 -0.000000282 0.000000233 0.000000833 27 6 0.000000613 0.000000591 -0.000001433 28 6 0.000001541 -0.000001366 -0.000001501 29 6 0.000001203 -0.000001452 0.000001166 30 6 0.000001049 -0.000000789 -0.000000098 31 6 0.000000229 0.000001139 0.000003789 32 1 -0.000000410 -0.000000653 -0.000000648 33 1 -0.000001328 -0.000001374 -0.000001014 34 1 -0.000001605 0.000000419 -0.000001708 35 1 0.000000593 0.000002910 0.000000413 36 1 -0.000000246 0.000000234 0.000001407 37 1 -0.000001062 -0.000000654 -0.000000090 38 1 -0.000000388 -0.000001268 -0.000000636 39 1 0.000000124 -0.000000960 0.000000478 40 1 0.000001609 0.000000260 0.000000780 41 1 0.000001122 0.000000041 0.000000312 42 1 -0.000000274 0.000000264 -0.000000655 43 1 0.000000625 -0.000001366 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007494 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005340 RMS 0.000000877 Search for a local minimum. Step number 21 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.62D-09 DEPred=-1.27D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.07D-04 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00045 0.00259 0.00351 0.00833 0.01035 Eigenvalues --- 0.01177 0.01483 0.01487 0.01629 0.01733 Eigenvalues --- 0.01751 0.01763 0.01946 0.02016 0.02018 Eigenvalues --- 0.02047 0.02083 0.02088 0.02109 0.02127 Eigenvalues --- 0.02129 0.02159 0.02165 0.02166 0.02236 Eigenvalues --- 0.02255 0.02284 0.02357 0.02418 0.02446 Eigenvalues --- 0.02485 0.03685 0.04317 0.04779 0.05173 Eigenvalues --- 0.05511 0.06460 0.06669 0.07182 0.07607 Eigenvalues --- 0.08047 0.08248 0.09466 0.12251 0.13013 Eigenvalues --- 0.15732 0.15786 0.15973 0.15995 0.16000 Eigenvalues --- 0.16005 0.16007 0.16023 0.16102 0.16214 Eigenvalues --- 0.16489 0.18016 0.19574 0.21561 0.22046 Eigenvalues --- 0.22579 0.22996 0.23289 0.23692 0.23899 Eigenvalues --- 0.23948 0.24109 0.24413 0.24882 0.24994 Eigenvalues --- 0.25029 0.25175 0.25223 0.25776 0.26179 Eigenvalues --- 0.27052 0.28088 0.31265 0.32967 0.34011 Eigenvalues --- 0.34413 0.34707 0.35018 0.35147 0.35289 Eigenvalues --- 0.35381 0.35397 0.35531 0.35569 0.35773 Eigenvalues --- 0.35915 0.36037 0.36340 0.37083 0.38780 Eigenvalues --- 0.38892 0.39712 0.40760 0.41258 0.41919 Eigenvalues --- 0.42393 0.44012 0.44647 0.44803 0.45331 Eigenvalues --- 0.45817 0.46068 0.46116 0.46472 0.47888 Eigenvalues --- 0.48657 0.50130 0.50491 0.50909 0.51810 Eigenvalues --- 0.52500 0.53651 0.54726 0.54986 0.57980 Eigenvalues --- 0.58932 0.64650 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.71584427D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.54547845D-04 Quartic linear search produced a step of 0.39726. Iteration 1 RMS(Cart)= 0.00010840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38116 -0.00000 0.00001 -0.00000 0.00000 3.38116 R2 3.20189 -0.00000 -0.00000 -0.00000 -0.00001 3.20189 R3 2.56468 0.00000 -0.00000 0.00000 0.00000 2.56469 R4 2.61721 -0.00001 0.00001 -0.00001 -0.00000 2.61721 R5 1.83163 0.00000 0.00000 0.00000 0.00000 1.83163 R6 2.68163 0.00000 0.00001 0.00000 0.00001 2.68164 R7 2.57933 -0.00000 0.00000 0.00000 0.00000 2.57933 R8 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R9 2.57739 -0.00000 0.00000 -0.00000 0.00000 2.57739 R10 2.50219 -0.00000 -0.00000 -0.00000 -0.00000 2.50219 R11 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R12 2.73963 0.00000 0.00000 0.00000 0.00000 2.73963 R13 2.54466 0.00000 -0.00000 0.00000 0.00000 2.54467 R14 2.53755 -0.00000 -0.00000 -0.00000 -0.00000 2.53754 R15 2.19937 -0.00000 -0.00000 -0.00000 -0.00000 2.19937 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94756 0.00000 0.00000 0.00000 0.00000 2.94757 R19 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R20 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R21 2.96916 -0.00000 -0.00001 -0.00001 -0.00002 2.96913 R22 2.80779 -0.00000 0.00000 -0.00000 0.00000 2.80780 R23 2.64852 0.00000 -0.00000 -0.00000 -0.00000 2.64852 R24 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R25 2.62678 0.00000 0.00000 0.00000 0.00000 2.62678 R26 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R27 2.64285 -0.00000 -0.00000 -0.00000 -0.00001 2.64284 R28 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R29 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R30 2.59058 0.00000 -0.00000 0.00000 0.00000 2.59058 R31 2.61260 -0.00000 -0.00000 -0.00000 -0.00000 2.61260 R32 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R33 2.66112 0.00000 0.00000 0.00000 0.00001 2.66112 R34 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R35 2.78855 -0.00000 -0.00000 -0.00000 -0.00000 2.78855 R36 2.65562 0.00000 -0.00000 0.00000 -0.00000 2.65562 R37 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R38 2.62455 -0.00000 0.00000 -0.00000 0.00000 2.62455 R39 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R40 2.65511 -0.00000 -0.00000 -0.00000 -0.00000 2.65511 R41 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R42 2.65669 -0.00000 0.00000 -0.00000 -0.00000 2.65669 R43 2.70762 0.00000 0.00000 0.00000 0.00000 2.70762 R44 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 R45 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R46 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 A1 1.55059 -0.00000 0.00000 -0.00000 -0.00000 1.55059 A2 1.90918 -0.00000 -0.00000 -0.00001 -0.00001 1.90917 A3 1.78921 -0.00000 0.00000 -0.00000 -0.00000 1.78921 A4 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78543 A5 1.91149 0.00000 -0.00000 0.00000 0.00000 1.91149 A6 2.11311 -0.00000 -0.00000 -0.00000 -0.00001 2.11311 A7 2.25828 -0.00000 0.00001 -0.00000 0.00000 2.25829 A8 1.96381 -0.00000 0.00000 -0.00000 0.00000 1.96382 A9 2.01099 0.00000 -0.00000 0.00000 0.00000 2.01100 A10 2.15047 -0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12169 -0.00000 0.00000 -0.00000 0.00000 2.12169 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21424 -0.00000 0.00000 -0.00000 0.00000 2.21424 A14 2.14132 0.00000 -0.00000 0.00000 -0.00000 2.14132 A15 1.96653 -0.00000 0.00000 -0.00000 -0.00000 1.96653 A16 1.87661 0.00000 -0.00001 -0.00000 -0.00001 1.87660 A17 1.90443 -0.00000 0.00001 -0.00000 0.00000 1.90443 A18 1.91802 -0.00000 -0.00000 0.00000 -0.00000 1.91801 A19 1.88390 0.00000 0.00000 0.00000 0.00001 1.88391 A20 1.91416 0.00000 -0.00000 0.00000 0.00000 1.91417 A21 1.83082 0.00000 -0.00000 -0.00000 -0.00000 1.83082 A22 1.95349 -0.00000 -0.00000 -0.00000 -0.00000 1.95348 A23 1.95497 -0.00000 -0.00000 -0.00000 -0.00001 1.95497 A24 1.93582 -0.00000 -0.00000 -0.00000 -0.00001 1.93581 A25 1.92493 -0.00000 -0.00001 -0.00001 -0.00002 1.92491 A26 1.86517 0.00000 0.00002 0.00002 0.00003 1.86521 A27 2.09746 -0.00000 0.00000 0.00000 0.00001 2.09747 A28 2.12837 0.00000 0.00000 0.00000 0.00000 2.12837 A29 2.05628 -0.00000 -0.00000 -0.00000 -0.00001 2.05627 A30 2.07415 -0.00000 0.00000 -0.00000 0.00000 2.07415 A31 2.13522 0.00000 -0.00000 0.00001 0.00000 2.13522 A32 2.07266 -0.00000 0.00000 -0.00001 -0.00000 2.07266 A33 2.06246 -0.00000 -0.00000 -0.00000 -0.00000 2.06246 A34 2.08784 -0.00000 -0.00000 -0.00000 -0.00000 2.08784 A35 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A36 2.07310 -0.00000 -0.00000 -0.00000 -0.00000 2.07310 A37 2.06488 0.00000 -0.00000 0.00000 0.00000 2.06488 A38 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A39 2.07585 0.00000 -0.00000 -0.00000 -0.00000 2.07585 A40 2.04536 0.00000 -0.00000 0.00000 -0.00000 2.04536 A41 2.08498 -0.00000 -0.00000 0.00000 0.00000 2.08498 A42 2.15218 -0.00000 0.00000 -0.00000 0.00000 2.15218 A43 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A44 2.03574 0.00000 -0.00000 0.00001 0.00000 2.03574 A45 2.01004 -0.00000 0.00000 -0.00001 -0.00000 2.01004 A46 1.96152 0.00000 -0.00000 0.00000 -0.00000 1.96152 A47 2.19342 -0.00000 -0.00000 0.00000 -0.00000 2.19341 A48 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A49 1.95324 -0.00000 0.00000 0.00000 0.00000 1.95324 A50 2.09845 0.00000 0.00000 -0.00000 -0.00000 2.09845 A51 2.23147 -0.00000 -0.00000 0.00000 -0.00000 2.23147 A52 1.99557 -0.00000 -0.00000 -0.00000 -0.00000 1.99557 A53 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A54 2.18765 0.00000 0.00000 0.00000 0.00001 2.18766 A55 2.12215 -0.00000 -0.00000 -0.00000 -0.00000 2.12215 A56 2.08341 0.00000 -0.00000 0.00000 0.00000 2.08341 A57 2.07763 -0.00000 0.00000 -0.00000 -0.00000 2.07763 A58 2.10652 -0.00000 -0.00000 0.00000 0.00000 2.10652 A59 2.10817 -0.00000 0.00000 0.00000 0.00000 2.10817 A60 2.06849 0.00000 -0.00000 -0.00000 -0.00000 2.06849 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 -0.00000 0.00000 -0.00000 0.00000 2.09422 A64 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A65 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A66 2.09517 -0.00000 -0.00000 -0.00000 -0.00000 2.09517 A67 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A68 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A69 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A70 2.10713 -0.00000 -0.00000 -0.00000 -0.00000 2.10713 A71 2.08018 0.00000 0.00000 0.00000 0.00000 2.08018 A72 2.09588 0.00000 -0.00000 -0.00000 -0.00000 2.09588 A73 3.14181 -0.00000 -0.00000 0.00000 -0.00000 3.14181 A74 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D1 -0.00669 -0.00000 -0.00001 -0.00000 -0.00001 -0.00670 D2 3.08655 0.00000 -0.00000 0.00001 0.00001 3.08656 D3 0.00153 0.00000 0.00001 0.00001 0.00001 0.00154 D4 3.13752 -0.00000 0.00000 0.00001 0.00001 3.13753 D5 -2.91187 -0.00000 -0.00005 0.00003 -0.00001 -2.91188 D6 -0.81136 -0.00000 -0.00005 0.00003 -0.00002 -0.81139 D7 1.28314 0.00000 -0.00003 0.00005 0.00001 1.28315 D8 0.00212 -0.00000 0.00000 -0.00001 -0.00000 0.00212 D9 3.13631 -0.00000 0.00000 -0.00001 -0.00000 3.13631 D10 -0.00406 0.00000 -0.00000 0.00001 0.00001 -0.00405 D11 3.13764 -0.00000 -0.00000 -0.00000 -0.00001 3.13763 D12 -0.00317 0.00000 0.00000 0.00001 0.00001 -0.00315 D13 -3.12091 0.00000 -0.00001 0.00002 0.00000 -3.12090 D14 0.00063 0.00000 -0.00000 -0.00000 -0.00001 0.00062 D15 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D16 0.00479 -0.00000 0.00000 -0.00001 -0.00001 0.00478 D17 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D18 3.11995 -0.00000 0.00001 -0.00002 -0.00001 3.11995 D19 -0.02174 -0.00000 0.00002 -0.00001 0.00001 -0.02173 D20 1.78927 0.00000 0.00007 0.00004 0.00011 1.78938 D21 -0.32677 0.00000 0.00008 0.00004 0.00012 -0.32665 D22 -2.40172 0.00000 0.00008 0.00004 0.00012 -2.40160 D23 -1.32323 0.00000 0.00006 0.00004 0.00010 -1.32313 D24 2.84391 0.00000 0.00006 0.00005 0.00011 2.84402 D25 0.76896 0.00000 0.00007 0.00005 0.00011 0.76907 D26 0.01021 0.00000 0.00001 0.00000 0.00001 0.01022 D27 -3.08513 -0.00000 0.00000 -0.00002 -0.00001 -3.08514 D28 -0.00921 -0.00000 -0.00000 0.00000 0.00000 -0.00921 D29 3.14061 -0.00000 -0.00001 -0.00000 -0.00001 3.14061 D30 1.12979 -0.00000 0.00002 -0.00004 -0.00002 1.12977 D31 -0.98239 0.00000 0.00002 -0.00004 -0.00001 -0.98241 D32 -3.04525 -0.00000 0.00001 -0.00005 -0.00004 -3.04529 D33 -3.06110 -0.00000 0.00001 -0.00005 -0.00004 -3.06114 D34 1.10990 0.00000 0.00001 -0.00004 -0.00003 1.10987 D35 -0.95296 -0.00000 -0.00000 -0.00005 -0.00006 -0.95301 D36 -0.97421 0.00000 0.00001 -0.00004 -0.00003 -0.97424 D37 -3.08640 0.00000 0.00001 -0.00004 -0.00002 -3.08642 D38 1.13393 -0.00000 -0.00000 -0.00005 -0.00005 1.13388 D39 -0.03795 0.00000 -0.00001 0.00001 -0.00000 -0.03796 D40 -3.12867 0.00000 -0.00001 0.00000 -0.00001 -3.12868 D41 2.00020 0.00000 -0.00002 0.00001 -0.00001 2.00019 D42 -1.09052 0.00000 -0.00001 -0.00000 -0.00002 -1.09054 D43 -2.18422 -0.00000 -0.00002 0.00000 -0.00001 -2.18423 D44 1.00825 -0.00000 -0.00002 -0.00000 -0.00002 1.00823 D45 0.12619 0.00000 0.00005 0.00000 0.00006 0.12625 D46 -3.01608 -0.00000 0.00003 0.00000 0.00004 -3.01604 D47 -1.90592 -0.00000 0.00006 0.00001 0.00007 -1.90585 D48 1.23499 -0.00000 0.00004 0.00001 0.00005 1.23505 D49 2.27153 0.00000 0.00006 0.00001 0.00007 2.27160 D50 -0.87074 0.00000 0.00004 0.00001 0.00005 -0.87069 D51 -3.11195 -0.00000 0.00000 -0.00001 -0.00001 -3.11196 D52 -0.02277 -0.00000 0.00001 -0.00002 -0.00000 -0.02277 D53 -0.01917 -0.00000 0.00000 -0.00001 -0.00001 -0.01917 D54 3.07002 -0.00000 0.00001 -0.00001 0.00000 3.07002 D55 0.04906 -0.00000 -0.00000 -0.00001 -0.00001 0.04905 D56 -3.13211 0.00000 -0.00001 0.00002 0.00002 -3.13210 D57 -3.04280 -0.00000 -0.00000 -0.00002 -0.00002 -3.04282 D58 0.05921 0.00000 -0.00000 0.00002 0.00001 0.05922 D59 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D60 -0.04662 0.00000 0.00000 -0.00000 0.00000 -0.04662 D61 0.05175 -0.00000 -0.00001 -0.00001 -0.00002 0.05173 D62 -3.13771 0.00000 -0.00001 0.00000 -0.00001 -3.13771 D63 -3.11554 0.00000 -0.00001 0.00001 0.00001 -3.11554 D64 0.07477 0.00000 -0.00001 0.00000 -0.00000 0.07476 D65 0.07459 -0.00000 -0.00001 0.00000 -0.00000 0.07458 D66 -3.01829 -0.00000 -0.00001 -0.00001 -0.00001 -3.01830 D67 -0.03481 0.00000 0.00000 0.00001 0.00001 -0.03480 D68 3.05573 0.00000 0.00000 0.00002 0.00002 3.05575 D69 3.06939 0.00000 -0.00000 0.00002 0.00002 3.06941 D70 -0.03177 -0.00000 0.00000 -0.00001 -0.00001 -0.03178 D71 0.06553 -0.00000 -0.00003 -0.00003 -0.00006 0.06547 D72 -3.12872 -0.00000 -0.00003 -0.00000 -0.00003 -3.12875 D73 -3.07539 -0.00000 -0.00002 -0.00002 -0.00004 -3.07543 D74 0.01354 -0.00000 -0.00001 -0.00000 -0.00001 0.01353 D75 0.00395 0.00000 -0.00000 -0.00001 -0.00001 0.00394 D76 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D77 -3.13151 0.00000 0.00000 -0.00001 -0.00001 -3.13152 D78 0.00137 0.00000 0.00001 -0.00001 0.00000 0.00137 D79 -3.09394 -0.00000 0.00000 -0.00013 -0.00013 -3.09407 D80 0.04784 -0.00000 -0.00000 -0.00013 -0.00013 0.04771 D81 0.05684 -0.00000 -0.00000 -0.00014 -0.00014 0.05671 D82 -3.08455 -0.00000 -0.00001 -0.00013 -0.00014 -3.08469 D83 -3.13940 0.00000 -0.00000 0.00000 -0.00000 -3.13940 D84 0.00627 -0.00000 -0.00000 -0.00001 -0.00001 0.00625 D85 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D86 -3.13552 -0.00000 0.00000 -0.00002 -0.00002 -3.13553 D87 3.13956 -0.00000 0.00000 -0.00000 0.00000 3.13956 D88 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D89 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00184 D90 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14087 D91 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D92 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13694 0.00000 -0.00000 0.00001 0.00001 3.13695 D94 -0.00331 0.00000 -0.00000 0.00001 0.00001 -0.00330 D95 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 D97 3.13941 0.00000 -0.00000 0.00000 0.00000 3.13942 D98 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00181 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D101 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D102 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000474 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-5.510959D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177611 5.333200 7.729894 2 9 0 -0.351632 7.447325 1.371289 3 9 0 2.904076 10.174129 4.808374 4 8 0 2.673663 5.922403 5.014475 5 1 0 1.725306 5.726973 4.971086 6 7 0 5.255076 6.051378 1.664139 7 7 0 4.960335 8.131368 2.526275 8 7 0 4.757684 7.181013 3.483339 9 7 0 1.855208 7.719845 8.754512 10 7 0 -0.053975 9.153971 15.997925 11 6 0 5.254552 7.401189 1.461607 12 6 0 4.935181 5.953336 2.945637 13 6 0 4.379479 7.547949 4.833929 14 6 0 2.861397 7.325415 5.114703 15 6 0 1.978476 8.110941 4.079299 16 6 0 1.170102 7.414074 3.170885 17 6 0 0.427592 8.135771 2.243511 18 6 0 0.418870 9.534128 2.223261 19 6 0 1.245860 10.220251 3.101562 20 6 0 2.011618 9.506202 3.986466 21 6 0 2.505870 7.839947 6.462487 22 6 0 2.171974 7.117161 7.592744 23 6 0 1.759711 5.491869 9.364232 24 6 0 1.630534 6.841450 9.745010 25 6 0 1.271098 7.316876 11.094927 26 6 0 1.085412 6.424466 12.164492 27 6 0 0.744737 6.892165 13.427073 28 6 0 0.584112 8.271540 13.640631 29 6 0 0.769282 9.173205 12.578012 30 6 0 1.109417 8.695311 11.320235 31 6 0 0.232122 8.758333 14.941433 32 1 0 5.482887 7.857195 0.507915 33 1 0 4.822055 5.044427 3.517349 34 1 0 1.139526 6.332545 3.134301 35 1 0 -0.273068 10.036759 1.548323 36 1 0 2.505564 8.916825 6.587147 37 1 0 1.620102 4.613284 9.978013 38 1 0 1.208341 5.356786 12.023963 39 1 0 0.603985 6.196976 14.246752 40 1 0 0.645681 10.237492 12.743469 41 1 0 1.252646 9.385361 10.497644 42 1 0 4.631148 8.596593 4.970804 43 1 0 4.945386 6.938573 5.541873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162294 0.000000 3 F 5.700669 5.463392 0.000000 4 O 2.822540 4.974998 4.262950 0.000000 5 H 2.823236 4.497979 4.603605 0.969256 0.000000 6 N 6.839587 5.785291 5.693021 4.231439 4.847722 7 N 6.530769 5.478950 3.689044 4.037268 4.714194 8 N 5.301360 5.535050 3.761691 2.876042 3.677355 9 N 2.617224 7.710798 4.763995 4.229486 4.278169 10 N 9.377558 14.728874 11.618814 11.769419 11.683378 11 C 7.282553 5.607101 4.941132 4.633645 5.251193 12 C 5.556787 5.714977 5.040860 3.065210 3.802234 13 C 4.259102 5.863737 3.012356 2.363220 3.221708 14 C 3.357932 4.934731 2.865455 1.419061 1.966303 15 C 4.591552 3.633608 2.375927 2.479423 2.557867 16 C 5.111719 2.356974 3.647731 2.807953 2.528890 17 C 6.404481 1.357173 4.106872 4.197866 3.863423 18 C 7.145906 2.382074 3.642617 5.091123 4.873576 19 C 6.795064 3.637986 2.380129 4.916234 4.890249 20 C 5.608454 4.082043 1.384970 3.786651 3.915868 21 C 2.828048 5.851476 2.888437 2.408707 2.701521 22 C 1.789235 6.721912 4.199255 2.885587 3.000871 23 C 1.694366 8.495217 6.632419 4.465541 4.399567 24 C 2.575811 8.626428 6.090898 4.930591 4.903202 25 C 4.010010 9.858976 7.095862 6.394032 6.343148 26 C 4.695680 10.936387 8.454583 7.341481 7.255415 27 C 6.077939 12.118258 9.471854 8.685217 8.592026 28 C 6.790427 12.332547 9.327960 9.181244 9.107039 29 C 6.342970 11.394110 8.119511 8.449939 8.405702 30 C 5.033425 10.132801 6.914625 7.063886 7.035769 31 C 8.217223 13.645817 10.574626 10.608870 10.527420 32 H 8.333810 5.912277 5.523802 5.651924 6.211051 33 H 4.982170 6.094795 5.626654 2.761850 3.488421 34 H 4.816200 2.564079 4.546859 2.461066 2.020800 35 H 8.145006 2.596668 4.554234 6.133952 5.855174 36 H 3.775684 6.126024 2.214421 3.386461 3.660001 37 H 2.425517 9.273361 7.700439 5.240276 5.130369 38 H 4.402167 10.967376 8.840082 7.183316 7.081481 39 H 6.759574 12.971281 10.497197 9.465406 9.355012 40 H 7.178776 11.751858 8.250461 9.081303 9.050984 41 H 4.993597 9.466787 5.976385 6.639015 6.644551 42 H 4.927693 6.253433 2.344735 3.314355 4.083949 43 H 3.876240 6.760991 3.895355 2.543910 3.487505 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038425 6.971521 6.041521 0.000000 10 N 15.597099 14.410911 13.552102 7.626842 0.000000 11 C 1.364922 1.324101 2.093504 8.052549 15.574249 12 C 1.324455 2.218179 1.351968 6.808070 14.335200 13 C 3.613027 2.450110 1.449750 4.666097 12.118977 14 C 4.388537 3.428565 2.505614 3.796867 11.414356 15 C 4.561897 3.362110 2.990641 4.693162 12.135584 16 C 4.562262 3.910997 3.608696 5.633805 13.002252 17 C 5.290081 4.541556 4.604175 6.678640 13.800454 18 C 5.985905 4.762820 5.094139 6.929065 13.788018 19 C 5.959823 4.300198 4.660002 6.211215 13.005487 20 C 5.277218 3.566126 3.633251 5.094095 12.192862 21 C 5.812164 4.647913 3.792121 2.385616 9.960122 22 C 6.766813 5.871344 4.855634 1.346579 8.930314 23 C 8.474789 7.998037 6.813659 2.311872 7.791427 24 C 8.891680 8.053669 7.007345 1.342811 6.876356 25 C 10.315683 9.364596 8.373231 2.445630 5.400938 26 C 11.304100 10.527286 9.456234 3.728076 4.841860 27 C 12.626032 11.753054 10.726836 4.873502 3.516104 28 C 13.045435 11.945705 11.035331 5.078800 2.596666 29 C 12.205767 10.940190 10.128635 4.232096 3.517659 30 C 10.835914 9.616721 8.776097 2.844410 4.841966 31 C 14.451443 13.299820 12.420007 6.480035 1.163854 32 H 2.156323 2.102857 3.136286 9.010288 16.500875 33 H 2.153100 3.245081 2.137826 6.586951 14.015306 34 H 4.379290 4.266620 3.732666 5.832973 13.223377 35 H 6.815941 5.654681 6.099839 7.863003 14.478201 36 H 6.325077 4.809732 4.209360 2.559921 9.755522 37 H 9.187036 8.891708 7.656268 3.347081 7.723970 38 H 11.143809 10.582147 9.426978 4.085559 5.639541 39 H 13.415513 12.652637 11.578973 5.835185 3.499048 40 H 12.709116 11.289068 10.583036 4.869629 3.500717 41 H 10.255032 8.880438 8.145239 2.485062 5.658081 42 H 4.219174 2.510083 2.057287 4.773990 11.994100 43 H 3.989968 3.242964 2.081243 4.525554 11.799602 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533228 0.000000 14 C 4.367842 3.299701 1.559785 0.000000 15 C 4.253086 3.831783 2.579001 1.571198 0.000000 16 C 4.427700 4.044788 3.617145 2.578133 1.401538 17 C 4.944747 5.057110 4.761640 3.850173 2.403326 18 C 5.339791 5.808698 5.142657 4.382327 2.811176 19 C 5.167801 5.642868 4.467870 3.878501 2.437598 20 C 4.617641 4.717351 3.187431 2.598245 1.398738 21 C 5.723336 4.672161 2.499575 1.485821 2.455843 22 C 6.868319 5.530407 3.559454 2.580573 3.656410 23 C 8.849345 7.175997 5.622659 4.757531 5.902365 24 C 9.058785 7.611892 5.672261 4.815494 5.816609 25 C 10.424772 9.038566 6.993963 6.188069 7.095770 26 C 11.527682 10.001498 8.114816 7.325664 8.307352 27 C 12.797262 11.327035 9.353262 8.588565 9.507281 28 C 13.072840 11.776620 9.616984 8.875395 9.663804 29 C 12.117431 10.977473 8.697459 7.968202 8.649778 30 C 10.772624 9.606705 7.354040 6.592016 7.316276 31 C 14.448957 13.186580 10.992144 10.272826 11.020654 32 H 1.081483 3.141202 4.475214 5.327053 5.009997 33 H 3.157128 1.079708 2.863020 3.405676 4.219626 34 H 4.568736 3.819214 3.855288 2.805820 2.181640 35 H 6.124405 6.764074 6.215753 5.467662 3.896674 36 H 6.010428 5.286388 2.908462 2.197110 2.686367 37 H 9.670099 7.889221 6.533607 5.705107 6.867085 38 H 11.494120 9.831644 8.158058 7.371972 8.443706 39 H 13.657886 12.105116 10.231360 9.474366 10.436933 40 H 12.512663 11.521776 9.150722 8.460949 9.020332 41 H 10.079790 9.075939 6.725387 5.983938 6.583777 42 H 3.759267 3.343732 1.087072 2.183717 2.840301 43 H 4.118030 2.776912 1.092142 2.162205 3.509434 16 17 18 19 20 16 C 0.000000 17 C 1.390033 0.000000 18 C 2.440691 1.398531 0.000000 19 C 2.808055 2.398097 1.387836 0.000000 20 C 2.397982 2.724905 2.376240 1.370878 0.000000 21 C 3.577749 4.712379 5.019647 4.306889 3.025124 22 C 4.543648 5.717930 6.143814 5.536928 4.328796 23 C 6.511532 7.711642 8.314516 7.864011 6.715556 24 C 6.615059 7.706804 8.080554 7.463221 6.356647 25 C 7.925281 8.929147 9.184168 8.504358 7.474740 26 C 9.048284 10.088962 10.437545 9.827025 8.788348 27 C 10.278264 11.256963 11.515709 10.860178 9.877411 28 C 10.521132 11.399004 11.488158 10.738127 9.836924 29 C 9.578582 10.392061 10.366962 9.546022 8.687287 30 C 8.249675 9.119479 9.161626 8.360062 7.433416 31 C 11.884134 12.714678 12.743180 11.972778 11.123723 32 H 5.088014 5.352187 5.603462 5.501221 5.183556 33 H 4.367153 5.521809 6.420290 6.304855 5.293965 34 H 1.082580 2.133538 3.405800 3.889298 3.399828 35 H 3.404986 2.141954 1.089476 2.180221 3.383167 36 H 3.963907 4.878031 4.876356 3.928750 2.711990 37 H 7.374545 8.582104 9.262496 8.880524 7.745487 38 H 9.089053 10.197528 10.683034 10.161887 9.080984 39 H 11.156910 12.160092 12.479390 11.866508 10.872253 40 H 9.994052 10.710459 10.546134 9.660584 8.893013 41 H 7.587765 8.388856 8.317616 7.443059 6.556378 42 H 4.076383 5.031935 5.115785 4.194104 2.942490 43 H 4.483353 5.720397 6.183805 5.514619 4.197500 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806618 2.439202 0.000000 24 C 3.540926 2.236386 1.408207 0.000000 25 C 4.822630 3.621705 2.562167 1.475636 0.000000 26 C 6.044348 4.749876 3.027519 2.514941 1.405291 27 C 7.246056 6.010576 4.415617 3.787453 2.428239 28 C 7.443465 6.358525 5.234137 4.279723 2.804272 29 C 6.495610 5.572051 4.986137 3.768918 2.428439 30 C 5.126347 4.184946 3.809313 2.487910 1.406053 31 C 8.826431 7.775584 6.641422 5.712514 4.237084 32 H 6.657316 7.855227 9.893996 10.059636 11.406837 33 H 4.674772 5.284695 6.615452 7.224878 8.671390 34 H 3.900766 4.643197 6.316914 6.648424 8.022330 35 H 6.057845 7.144040 9.266965 9.001076 10.045887 36 H 1.084069 2.088372 4.472004 3.878783 4.940022 37 H 4.853335 3.501924 1.080800 2.240340 2.945965 38 H 6.227334 4.864485 2.719637 2.752472 2.170023 39 H 8.179932 6.897910 5.066743 4.662063 3.410751 40 H 6.975619 6.212569 5.931378 4.636141 3.411574 41 H 4.499040 3.798466 4.086688 2.679691 2.153071 42 H 2.704523 3.887265 6.098088 5.905697 7.101584 43 H 2.758849 3.453951 5.181883 5.353880 6.669326 26 27 28 29 30 26 C 0.000000 27 C 1.388853 0.000000 28 C 2.417017 1.405021 0.000000 29 C 2.797589 2.434061 1.405862 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726451 2.457365 1.432812 2.458947 3.726486 32 H 12.540585 13.794419 14.022764 13.024484 11.693414 33 H 9.520509 10.873881 11.439199 10.750228 9.380707 34 H 9.030820 10.315531 10.698185 9.868642 8.520157 35 H 11.295891 12.330008 12.250497 11.112436 9.959970 36 H 6.271799 7.347404 7.338938 6.242665 4.939678 37 H 2.889111 4.225586 5.279289 5.317591 4.327274 38 H 1.083882 2.130970 3.391027 3.881339 3.413322 39 H 2.149263 1.083961 2.161387 3.416132 3.880933 40 H 3.881720 3.415896 2.161864 1.084141 2.149179 41 H 3.401947 3.880148 3.400868 2.146294 1.083208 42 H 8.309003 9.461382 9.573404 8.550795 7.261378 43 H 7.682628 8.934427 9.294482 8.481785 7.154736 31 32 33 34 35 31 C 0.000000 32 H 15.385351 0.000000 33 H 12.859638 4.171937 0.000000 34 H 12.087853 5.299741 3.920076 0.000000 35 H 13.463468 6.242113 7.400049 4.269889 0.000000 36 H 8.659547 6.851593 5.457587 4.524014 5.862149 37 H 6.613884 10.729717 7.223474 7.072708 10.200875 38 H 4.586409 12.535676 9.247648 8.943318 11.568741 39 H 2.679815 14.673638 11.586224 11.126174 13.295234 40 H 2.681415 13.370608 11.381183 10.384055 11.234575 41 H 4.602379 10.955588 8.961524 7.971907 9.101784 42 H 10.899130 4.603210 3.842767 4.548635 6.151324 43 H 10.671369 5.145241 2.775194 4.544034 7.264948 36 37 38 39 40 36 H 0.000000 37 H 5.549998 0.000000 38 H 6.626888 2.215459 0.000000 39 H 8.347642 4.665052 2.451929 0.000000 40 H 6.565336 6.342631 4.965437 4.311307 0.000000 41 H 4.132955 4.814329 4.308251 4.964108 2.477552 42 H 2.689465 7.071442 8.482866 10.393239 8.887679 43 H 3.310410 6.011973 7.647552 9.755647 9.012953 41 42 43 41 H 0.000000 42 H 6.525519 0.000000 43 H 6.647012 1.781543 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099158 0.0578099 0.0546265 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6835724153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000094 -0.000052 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000004 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2042 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1778 1234. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000001443 -0.000000925 2 9 -0.000001368 0.000001370 -0.000000343 3 9 -0.000002047 -0.000001539 -0.000002883 4 8 0.000000372 0.000000756 0.000001466 5 1 -0.000002492 0.000000223 -0.000000806 6 7 -0.000000807 0.000000343 -0.000002201 7 7 -0.000001450 -0.000000142 0.000000302 8 7 0.000001191 -0.000000707 -0.000001022 9 7 0.000000164 0.000001097 0.000001670 10 7 0.000002016 -0.000000856 -0.000000451 11 6 0.000000030 -0.000001825 -0.000000150 12 6 -0.000002992 0.000000316 0.000001501 13 6 0.000000945 0.000000337 0.000000746 14 6 -0.000003276 -0.000001601 -0.000000034 15 6 -0.000000258 0.000001783 -0.000001658 16 6 -0.000000039 -0.000000671 0.000001054 17 6 0.000000720 0.000004328 0.000001954 18 6 -0.000000326 -0.000000945 -0.000000908 19 6 -0.000001018 0.000001962 -0.000001251 20 6 0.000005687 0.000001461 0.000006236 21 6 0.000001515 -0.000000034 -0.000000555 22 6 -0.000000281 -0.000003345 -0.000001089 23 6 -0.000001282 -0.000001559 -0.000000498 24 6 0.000000237 0.000001085 -0.000000007 25 6 0.000000717 0.000000132 -0.000000951 26 6 -0.000000363 -0.000000023 0.000001219 27 6 0.000000696 -0.000000406 -0.000001180 28 6 0.000001306 -0.000000516 -0.000000560 29 6 0.000001236 -0.000001100 0.000000773 30 6 0.000000857 -0.000000036 0.000000347 31 6 0.000000563 0.000000263 0.000001830 32 1 -0.000000443 -0.000000383 -0.000000479 33 1 -0.000001162 -0.000000925 -0.000001234 34 1 -0.000001225 0.000000931 -0.000001556 35 1 0.000000786 0.000002608 0.000000733 36 1 0.000000396 -0.000000105 0.000000967 37 1 -0.000000964 -0.000000386 -0.000000232 38 1 -0.000000369 -0.000000844 -0.000000504 39 1 0.000000170 -0.000000745 0.000000201 40 1 0.000001660 0.000000039 0.000000627 41 1 0.000001105 -0.000000109 0.000000423 42 1 -0.000000305 -0.000000370 -0.000000095 43 1 0.000000123 -0.000001304 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004539 RMS 0.000000623 Search for a local minimum. Step number 22 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.09D-10 DEPred=-5.51D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.41D-04 DXMaxT set to 1.29D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00045 0.00249 0.00359 0.00753 0.01003 Eigenvalues --- 0.01194 0.01483 0.01488 0.01620 0.01733 Eigenvalues --- 0.01752 0.01762 0.01947 0.02016 0.02018 Eigenvalues --- 0.02055 0.02083 0.02088 0.02126 0.02128 Eigenvalues --- 0.02129 0.02156 0.02159 0.02165 0.02243 Eigenvalues --- 0.02266 0.02288 0.02347 0.02417 0.02447 Eigenvalues --- 0.02496 0.03635 0.04490 0.04812 0.05305 Eigenvalues --- 0.05512 0.06466 0.06706 0.07174 0.07559 Eigenvalues --- 0.07992 0.08247 0.09482 0.12398 0.13139 Eigenvalues --- 0.15470 0.15772 0.15957 0.15981 0.16001 Eigenvalues --- 0.16001 0.16009 0.16014 0.16032 0.16124 Eigenvalues --- 0.16467 0.17410 0.19186 0.21706 0.22044 Eigenvalues --- 0.22764 0.22988 0.23317 0.23705 0.23915 Eigenvalues --- 0.23952 0.24105 0.24289 0.24861 0.24990 Eigenvalues --- 0.25033 0.25174 0.25641 0.25772 0.25847 Eigenvalues --- 0.26905 0.28057 0.31217 0.32960 0.33894 Eigenvalues --- 0.34415 0.34698 0.35022 0.35126 0.35304 Eigenvalues --- 0.35383 0.35398 0.35511 0.35563 0.35724 Eigenvalues --- 0.35907 0.35989 0.36312 0.37299 0.38734 Eigenvalues --- 0.38924 0.39851 0.40756 0.41250 0.41919 Eigenvalues --- 0.42351 0.43485 0.44533 0.44743 0.45094 Eigenvalues --- 0.45496 0.45980 0.46117 0.46124 0.47795 Eigenvalues --- 0.48386 0.50200 0.50433 0.50896 0.51078 Eigenvalues --- 0.52588 0.53689 0.54061 0.54821 0.55783 Eigenvalues --- 0.58917 0.64664 1.25934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.81928426D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.46285173D-04 Quartic linear search produced a step of 0.40374. Iteration 1 RMS(Cart)= 0.00016365 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38116 -0.00000 0.00000 -0.00000 -0.00000 3.38116 R2 3.20189 0.00000 -0.00000 -0.00000 -0.00000 3.20189 R3 2.56469 0.00000 0.00000 0.00000 0.00000 2.56469 R4 2.61721 -0.00000 -0.00000 -0.00001 -0.00001 2.61721 R5 1.83163 0.00000 0.00000 0.00000 0.00000 1.83163 R6 2.68164 -0.00000 0.00000 0.00000 0.00001 2.68164 R7 2.57933 -0.00000 0.00000 -0.00000 -0.00000 2.57933 R8 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R9 2.57739 -0.00000 0.00000 0.00000 0.00000 2.57739 R10 2.50219 0.00000 -0.00000 0.00000 -0.00000 2.50219 R11 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R12 2.73963 0.00000 0.00000 0.00000 0.00000 2.73963 R13 2.54467 0.00000 0.00000 0.00000 0.00000 2.54467 R14 2.53754 -0.00000 -0.00000 -0.00000 -0.00000 2.53754 R15 2.19937 -0.00000 -0.00000 -0.00000 -0.00000 2.19936 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94757 0.00000 0.00000 0.00001 0.00001 2.94757 R19 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R20 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R21 2.96913 0.00000 -0.00001 -0.00000 -0.00001 2.96912 R22 2.80780 -0.00000 0.00000 -0.00000 -0.00000 2.80779 R23 2.64852 0.00000 -0.00000 0.00000 0.00000 2.64852 R24 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R25 2.62678 0.00000 0.00000 0.00000 0.00000 2.62678 R26 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R27 2.64284 -0.00000 -0.00000 -0.00000 -0.00001 2.64283 R28 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R29 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R30 2.59058 0.00000 0.00000 0.00000 0.00000 2.59059 R31 2.61260 -0.00000 -0.00000 -0.00000 -0.00000 2.61260 R32 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R33 2.66112 0.00000 0.00000 0.00000 0.00001 2.66113 R34 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R35 2.78855 -0.00000 -0.00000 -0.00000 -0.00000 2.78854 R36 2.65562 0.00000 -0.00000 0.00000 0.00000 2.65562 R37 2.65706 0.00000 -0.00000 0.00000 -0.00000 2.65706 R38 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R39 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R40 2.65511 0.00000 -0.00000 -0.00000 -0.00000 2.65510 R41 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R42 2.65669 -0.00000 -0.00000 -0.00000 -0.00000 2.65669 R43 2.70762 0.00000 0.00000 0.00000 0.00000 2.70762 R44 2.62262 -0.00000 0.00000 0.00000 0.00000 2.62262 R45 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R46 2.04697 0.00000 0.00000 -0.00000 0.00000 2.04697 A1 1.55059 -0.00000 -0.00000 0.00000 0.00000 1.55059 A2 1.90917 -0.00000 -0.00000 -0.00000 -0.00001 1.90916 A3 1.78921 -0.00000 -0.00000 0.00000 -0.00000 1.78921 A4 1.78543 -0.00000 -0.00000 0.00000 0.00000 1.78543 A5 1.91149 0.00000 0.00000 -0.00000 -0.00000 1.91149 A6 2.11311 -0.00000 -0.00000 -0.00000 -0.00000 2.11310 A7 2.25829 0.00000 0.00000 0.00000 0.00000 2.25829 A8 1.96382 -0.00000 0.00000 -0.00000 0.00000 1.96382 A9 2.01100 0.00000 0.00000 -0.00000 -0.00000 2.01100 A10 2.15047 -0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12169 0.00000 0.00000 0.00000 0.00000 2.12170 A12 1.92763 -0.00000 -0.00000 0.00000 0.00000 1.92763 A13 2.21424 -0.00000 0.00000 -0.00000 -0.00000 2.21424 A14 2.14132 0.00000 -0.00000 0.00000 0.00000 2.14132 A15 1.96653 -0.00000 -0.00000 -0.00000 -0.00000 1.96653 A16 1.87660 0.00000 -0.00000 -0.00001 -0.00001 1.87659 A17 1.90443 0.00000 0.00000 0.00001 0.00001 1.90444 A18 1.91801 -0.00000 -0.00000 -0.00001 -0.00001 1.91801 A19 1.88391 0.00000 0.00000 0.00001 0.00001 1.88392 A20 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A21 1.83082 0.00000 -0.00000 0.00001 0.00000 1.83082 A22 1.95348 -0.00000 -0.00000 0.00000 0.00000 1.95348 A23 1.95497 -0.00000 -0.00000 -0.00001 -0.00001 1.95496 A24 1.93581 -0.00000 -0.00000 -0.00001 -0.00001 1.93580 A25 1.92491 -0.00000 -0.00001 -0.00001 -0.00002 1.92489 A26 1.86521 0.00000 0.00001 0.00002 0.00003 1.86524 A27 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A28 2.12837 0.00000 0.00000 -0.00000 -0.00000 2.12837 A29 2.05627 0.00000 -0.00000 -0.00000 -0.00000 2.05627 A30 2.07415 -0.00000 0.00000 -0.00000 0.00000 2.07415 A31 2.13522 0.00000 0.00000 0.00001 0.00001 2.13523 A32 2.07266 -0.00000 -0.00000 -0.00001 -0.00001 2.07265 A33 2.06246 -0.00000 -0.00000 -0.00000 -0.00000 2.06246 A34 2.08784 -0.00000 -0.00000 -0.00000 -0.00000 2.08784 A35 2.13190 0.00000 0.00000 0.00000 0.00000 2.13190 A36 2.07310 -0.00000 -0.00000 -0.00000 -0.00000 2.07309 A37 2.06488 0.00000 0.00000 0.00001 0.00001 2.06489 A38 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A39 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07585 A40 2.04536 0.00000 -0.00000 0.00000 0.00000 2.04536 A41 2.08498 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A42 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15218 A43 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A44 2.03574 0.00000 0.00000 0.00001 0.00001 2.03575 A45 2.01004 -0.00000 -0.00000 -0.00000 -0.00001 2.01003 A46 1.96152 0.00000 -0.00000 0.00000 0.00000 1.96152 A47 2.19341 0.00000 -0.00000 0.00000 0.00000 2.19342 A48 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A49 1.95324 -0.00000 0.00000 -0.00000 0.00000 1.95324 A50 2.09845 0.00000 -0.00000 -0.00000 -0.00000 2.09845 A51 2.23147 0.00000 -0.00000 0.00000 0.00000 2.23148 A52 1.99557 0.00000 -0.00000 -0.00000 -0.00000 1.99556 A53 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A54 2.18766 0.00000 0.00000 0.00000 0.00001 2.18766 A55 2.12215 -0.00000 -0.00000 0.00000 0.00000 2.12215 A56 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A57 2.07763 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A58 2.10652 0.00000 0.00000 0.00000 0.00000 2.10652 A59 2.10817 -0.00000 0.00000 0.00000 0.00000 2.10817 A60 2.06849 0.00000 -0.00000 -0.00000 -0.00000 2.06849 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 -0.00000 0.00000 -0.00000 0.00000 2.09422 A64 2.09406 0.00000 -0.00000 -0.00000 -0.00000 2.09406 A65 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A66 2.09517 -0.00000 -0.00000 -0.00000 -0.00000 2.09516 A67 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A68 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A69 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A70 2.10713 -0.00000 -0.00000 0.00000 -0.00000 2.10713 A71 2.08018 0.00000 0.00000 0.00000 0.00000 2.08018 A72 2.09588 0.00000 -0.00000 -0.00000 -0.00000 2.09587 A73 3.14181 0.00000 -0.00000 -0.00000 -0.00000 3.14181 A74 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D1 -0.00670 0.00000 -0.00000 0.00001 0.00000 -0.00669 D2 3.08656 0.00000 0.00000 0.00001 0.00002 3.08658 D3 0.00154 -0.00000 0.00000 -0.00001 -0.00000 0.00154 D4 3.13753 -0.00000 0.00000 0.00001 0.00002 3.13755 D5 -2.91188 0.00000 -0.00001 0.00000 -0.00000 -2.91189 D6 -0.81139 -0.00000 -0.00001 -0.00000 -0.00001 -0.81140 D7 1.28315 0.00000 0.00000 0.00002 0.00002 1.28317 D8 0.00212 -0.00000 -0.00000 0.00001 0.00001 0.00213 D9 3.13631 0.00000 -0.00000 0.00001 0.00000 3.13631 D10 -0.00405 -0.00000 0.00000 -0.00002 -0.00002 -0.00407 D11 3.13763 0.00000 -0.00000 -0.00000 -0.00000 3.13763 D12 -0.00315 -0.00000 0.00000 -0.00002 -0.00001 -0.00317 D13 -3.12090 -0.00000 0.00000 -0.00000 -0.00000 -3.12091 D14 0.00062 0.00000 -0.00000 0.00001 0.00000 0.00063 D15 -3.13370 0.00000 -0.00000 0.00001 0.00001 -3.13369 D16 0.00478 0.00000 -0.00001 0.00002 0.00002 0.00480 D17 -3.13690 0.00000 0.00000 0.00001 0.00001 -3.13689 D18 3.11995 0.00000 -0.00000 0.00001 0.00001 3.11995 D19 -0.02173 -0.00000 0.00000 -0.00001 -0.00000 -0.02174 D20 1.78938 -0.00000 0.00004 0.00004 0.00008 1.78946 D21 -0.32665 0.00000 0.00005 0.00005 0.00010 -0.32655 D22 -2.40160 -0.00000 0.00005 0.00005 0.00010 -2.40150 D23 -1.32313 0.00000 0.00004 0.00005 0.00009 -1.32304 D24 2.84402 0.00000 0.00004 0.00007 0.00011 2.84413 D25 0.76907 0.00000 0.00004 0.00007 0.00011 0.76918 D26 0.01022 -0.00000 0.00000 -0.00001 -0.00001 0.01021 D27 -3.08514 -0.00000 -0.00001 -0.00001 -0.00002 -3.08516 D28 -0.00921 -0.00000 0.00000 0.00000 0.00000 -0.00921 D29 3.14061 0.00000 -0.00000 -0.00000 -0.00001 3.14060 D30 1.12977 0.00000 -0.00001 0.00011 0.00010 1.12987 D31 -0.98241 0.00000 -0.00001 0.00010 0.00010 -0.98231 D32 -3.04529 -0.00000 -0.00002 0.00009 0.00008 -3.04522 D33 -3.06114 0.00000 -0.00002 0.00009 0.00008 -3.06106 D34 1.10987 0.00000 -0.00001 0.00009 0.00008 1.10995 D35 -0.95301 -0.00000 -0.00002 0.00008 0.00006 -0.95296 D36 -0.97424 0.00000 -0.00001 0.00010 0.00008 -0.97416 D37 -3.08642 0.00000 -0.00001 0.00009 0.00008 -3.08634 D38 1.13388 -0.00000 -0.00002 0.00008 0.00006 1.13394 D39 -0.03796 -0.00000 -0.00000 -0.00003 -0.00003 -0.03798 D40 -3.12868 -0.00000 -0.00000 -0.00002 -0.00003 -3.12870 D41 2.00019 0.00000 -0.00000 -0.00002 -0.00003 2.00016 D42 -1.09054 0.00000 -0.00001 -0.00002 -0.00002 -1.09056 D43 -2.18423 -0.00000 -0.00001 -0.00003 -0.00003 -2.18427 D44 1.00823 -0.00000 -0.00001 -0.00003 -0.00003 1.00820 D45 0.12625 -0.00000 0.00002 0.00002 0.00004 0.12629 D46 -3.01604 -0.00000 0.00001 0.00001 0.00002 -3.01602 D47 -1.90585 -0.00000 0.00003 0.00002 0.00005 -1.90580 D48 1.23505 -0.00000 0.00002 0.00002 0.00004 1.23508 D49 2.27160 0.00000 0.00003 0.00003 0.00006 2.27165 D50 -0.87069 0.00000 0.00002 0.00002 0.00004 -0.87065 D51 -3.11196 -0.00000 -0.00001 -0.00000 -0.00001 -3.11197 D52 -0.02277 -0.00000 -0.00000 -0.00000 -0.00001 -0.02277 D53 -0.01917 -0.00000 -0.00000 -0.00000 -0.00001 -0.01918 D54 3.07002 -0.00000 0.00000 -0.00001 -0.00001 3.07002 D55 0.04905 0.00000 -0.00000 0.00001 0.00000 0.04905 D56 -3.13210 -0.00000 0.00001 -0.00000 0.00000 -3.13209 D57 -3.04282 0.00000 -0.00001 0.00001 0.00000 -3.04282 D58 0.05922 -0.00000 0.00000 -0.00000 0.00000 0.05922 D59 -3.14036 0.00000 -0.00000 0.00000 0.00000 -3.14035 D60 -0.04662 0.00000 0.00000 0.00001 0.00001 -0.04661 D61 0.05173 0.00000 -0.00001 0.00001 0.00000 0.05173 D62 -3.13771 0.00000 -0.00000 0.00001 0.00001 -3.13770 D63 -3.11554 -0.00000 0.00000 -0.00000 -0.00000 -3.11554 D64 0.07476 -0.00000 -0.00000 -0.00000 -0.00001 0.07476 D65 0.07458 -0.00000 -0.00000 -0.00001 -0.00001 0.07457 D66 -3.01830 -0.00000 -0.00001 -0.00001 -0.00001 -3.01832 D67 -0.03480 0.00000 0.00000 0.00001 0.00001 -0.03479 D68 3.05575 0.00000 0.00001 0.00000 0.00001 3.05576 D69 3.06941 -0.00000 0.00001 -0.00001 -0.00000 3.06940 D70 -0.03178 0.00000 -0.00000 -0.00000 -0.00000 -0.03179 D71 0.06547 0.00000 -0.00002 -0.00001 -0.00004 0.06544 D72 -3.12875 -0.00000 -0.00001 -0.00001 -0.00002 -3.12877 D73 -3.07543 0.00000 -0.00002 -0.00000 -0.00002 -3.07545 D74 0.01353 -0.00000 -0.00001 -0.00000 -0.00001 0.01352 D75 0.00394 0.00000 -0.00000 0.00000 -0.00000 0.00394 D76 3.13683 0.00000 -0.00000 0.00001 0.00001 3.13684 D77 -3.13152 -0.00000 -0.00000 -0.00002 -0.00002 -3.13154 D78 0.00137 -0.00000 0.00000 -0.00001 -0.00001 0.00136 D79 -3.09407 -0.00000 -0.00005 -0.00016 -0.00021 -3.09429 D80 0.04771 -0.00000 -0.00005 -0.00016 -0.00021 0.04751 D81 0.05671 -0.00000 -0.00006 -0.00017 -0.00022 0.05648 D82 -3.08469 0.00000 -0.00005 -0.00016 -0.00022 -3.08491 D83 -3.13940 0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D84 0.00625 0.00000 -0.00001 -0.00001 -0.00002 0.00623 D85 0.00199 -0.00000 -0.00000 -0.00001 -0.00001 0.00199 D86 -3.13553 -0.00000 -0.00001 -0.00002 -0.00002 -3.13556 D87 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D89 -0.00184 0.00000 0.00000 0.00000 0.00001 -0.00184 D90 3.14087 0.00000 0.00000 0.00000 0.00001 3.14087 D91 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D93 3.13695 0.00000 0.00000 0.00001 0.00002 3.13697 D94 -0.00330 0.00000 0.00000 0.00001 0.00001 -0.00329 D95 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D97 3.13942 -0.00000 0.00000 0.00000 0.00001 3.13942 D98 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D101 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.14075 0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000835 0.000006 NO RMS Displacement 0.000164 0.000004 NO Predicted change in Energy=-2.657408D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177634 5.333181 7.729934 2 9 0 -0.351510 7.447161 1.371149 3 9 0 2.903952 10.174093 4.808360 4 8 0 2.673626 5.922360 5.014520 5 1 0 1.725269 5.726922 4.971112 6 7 0 5.255024 6.051596 1.664079 7 7 0 4.960407 8.131525 2.526404 8 7 0 4.757652 7.181093 3.483371 9 7 0 1.855182 7.719829 8.754532 10 7 0 -0.053887 9.154022 15.997956 11 6 0 5.254610 7.401426 1.461676 12 6 0 4.935064 5.953455 2.945555 13 6 0 4.379429 7.547936 4.833984 14 6 0 2.861339 7.325381 5.114718 15 6 0 1.978450 8.110868 4.079266 16 6 0 1.170141 7.413970 3.170817 17 6 0 0.427652 8.135640 2.243402 18 6 0 0.418892 9.533993 2.223133 19 6 0 1.245819 10.220148 3.101469 20 6 0 2.011557 9.506130 3.986419 21 6 0 2.505794 7.839922 6.462494 22 6 0 2.171947 7.117139 7.592765 23 6 0 1.759746 5.491856 9.364273 24 6 0 1.630538 6.841441 9.745040 25 6 0 1.271115 7.316879 11.094955 26 6 0 1.085212 6.424461 12.164476 27 6 0 0.744557 6.892171 13.427058 28 6 0 0.584164 8.271566 13.640662 29 6 0 0.769545 9.173238 12.578086 30 6 0 1.109661 8.695333 11.320308 31 6 0 0.232193 8.758373 14.941465 32 1 0 5.483019 7.857505 0.508037 33 1 0 4.821842 5.044498 3.517171 34 1 0 1.139594 6.332440 3.134231 35 1 0 -0.273020 10.036601 1.548150 36 1 0 2.505442 8.916801 6.587142 37 1 0 1.620184 4.613272 9.978067 38 1 0 1.207941 5.356763 12.023911 39 1 0 0.603635 6.196975 14.246702 40 1 0 0.646122 10.237541 12.743579 41 1 0 1.253052 9.385391 10.497752 42 1 0 4.631083 8.596576 4.970917 43 1 0 4.945335 6.938526 5.541901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162376 0.000000 3 F 5.700663 5.463388 0.000000 4 O 2.822520 4.974999 4.262954 0.000000 5 H 2.823255 4.497996 4.603597 0.969258 0.000000 6 N 6.839667 5.785035 5.692892 4.231521 4.847788 7 N 6.530795 5.478999 3.688958 4.037387 4.714321 8 N 5.301375 5.534963 3.761628 2.876107 3.677409 9 N 2.617224 7.710913 4.763990 4.229472 4.278179 10 N 9.377564 14.729069 11.618796 11.769403 11.683395 11 C 7.282615 5.607037 4.941008 4.633768 5.251319 12 C 5.556838 5.714698 5.040758 3.065238 3.802234 13 C 4.259057 5.863716 3.012372 2.363229 3.221717 14 C 3.357926 4.934728 2.865455 1.419064 1.966303 15 C 4.591579 3.633610 2.375927 2.479422 2.557867 16 C 5.111778 2.356974 3.647729 2.807955 2.528905 17 C 6.404549 1.357175 4.106868 4.197868 3.863435 18 C 7.145968 2.382071 3.642616 5.091125 4.873581 19 C 6.795102 3.637984 2.380127 4.916235 4.890246 20 C 5.608475 4.082043 1.384966 3.786651 3.915864 21 C 2.828046 5.851516 2.888433 2.408700 2.701519 22 C 1.789233 6.721998 4.199251 2.885572 3.000881 23 C 1.694365 8.495332 6.632412 4.465520 4.399581 24 C 2.575813 8.626556 6.090892 4.930575 4.903215 25 C 4.010012 9.859123 7.095851 6.394014 6.343160 26 C 4.695683 10.936453 8.454585 7.341460 7.255393 27 C 6.077942 12.118347 9.471851 8.685197 8.592010 28 C 6.790431 12.332724 9.327946 9.181228 9.107054 29 C 6.342974 11.394365 8.119486 8.449927 8.405745 30 C 5.033429 10.133051 6.914599 7.063874 7.035817 31 C 8.217229 13.646006 10.574610 10.608855 10.527436 32 H 8.333882 5.912281 5.523671 5.652067 6.211208 33 H 4.982223 6.094405 5.626563 2.761798 3.488325 34 H 4.816278 2.564070 4.546863 2.461078 2.020841 35 H 8.145080 2.596670 4.554231 6.133956 5.855182 36 H 3.775681 6.126060 2.214421 3.386459 3.659993 37 H 2.425514 9.273486 7.700432 5.240253 5.130386 38 H 4.402169 10.967360 8.840096 7.183293 7.081428 39 H 6.759577 12.971320 10.497201 9.465383 9.354977 40 H 7.178781 11.752177 8.250425 9.081294 9.051049 41 H 4.993603 9.467113 5.976345 6.639009 6.644632 42 H 4.927610 6.253456 2.344773 3.314358 4.083953 43 H 3.876183 6.760950 3.895410 2.543892 3.487494 6 7 8 9 10 6 N 0.000000 7 N 2.270794 0.000000 8 N 2.198401 1.363897 0.000000 9 N 8.038436 6.971477 6.041499 0.000000 10 N 15.597103 14.410807 13.552056 7.626838 0.000000 11 C 1.364921 1.324101 2.093505 8.052529 15.574183 12 C 1.324457 2.218178 1.351968 6.808081 14.335217 13 C 3.613031 2.450109 1.449752 4.666055 12.118915 14 C 4.388527 3.428604 2.505617 3.796865 11.414348 15 C 4.561761 3.362124 2.990575 4.693209 12.135639 16 C 4.562082 3.911045 3.608623 5.633889 13.002367 17 C 5.289837 4.541583 4.604083 6.678738 13.800607 18 C 5.985633 4.762799 5.094033 6.929162 13.788171 19 C 5.959584 4.300141 4.659901 6.211282 13.005585 20 C 5.277039 3.566076 3.633165 5.094136 12.192911 21 C 5.812156 4.647898 3.792109 2.385614 9.960114 22 C 6.766836 5.871329 4.855624 1.346580 8.930312 23 C 8.474861 7.998033 6.813661 2.311873 7.791436 24 C 8.891720 8.053636 7.007333 1.342810 6.876357 25 C 10.315711 9.364539 8.373207 2.445626 5.400939 26 C 11.304190 10.527281 9.456262 3.728076 4.841861 27 C 12.626106 11.753027 10.726851 4.873501 3.516106 28 C 13.045449 11.945620 11.035293 5.078796 2.596667 29 C 12.205725 10.940055 10.128548 4.232089 3.517659 30 C 10.835872 9.616593 8.776009 2.844401 4.841966 31 C 14.451451 13.299725 12.419964 6.480032 1.163853 32 H 2.156321 2.102859 3.136288 9.010263 16.500785 33 H 2.153101 3.245081 2.137827 6.586988 14.015382 34 H 4.379153 4.266705 3.732621 5.833069 13.223508 35 H 6.815641 5.654649 6.099727 7.863117 14.478393 36 H 6.325042 4.809689 4.209338 2.559914 9.755504 37 H 9.187123 8.891708 7.656271 3.347082 7.723989 38 H 11.143957 10.582199 9.427059 4.085565 5.639542 39 H 13.415624 12.652642 11.579018 5.835186 3.499051 40 H 12.709029 11.288889 10.582911 4.869620 3.500714 41 H 10.254937 8.880262 8.145102 2.485050 5.658080 42 H 4.219171 2.510054 2.057281 4.773893 11.993969 43 H 3.989994 3.242945 2.081252 4.525537 11.799566 11 12 13 14 15 11 C 0.000000 12 C 2.097767 0.000000 13 C 3.487100 2.533232 0.000000 14 C 4.367865 3.299665 1.559788 0.000000 15 C 4.253035 3.831618 2.578990 1.571192 0.000000 16 C 4.427664 4.044563 3.617126 2.578129 1.401538 17 C 4.944662 5.056848 4.761622 3.850170 2.403328 18 C 5.339646 5.808438 5.142647 4.382326 2.811181 19 C 5.167641 5.642650 4.467866 3.878498 2.437601 20 C 4.617520 4.717180 3.187429 2.598241 1.398740 21 C 5.723324 4.672148 2.499562 1.485821 2.455866 22 C 6.868324 5.530420 3.559415 2.580570 3.656448 23 C 8.849382 7.176048 5.622608 4.757524 5.902402 24 C 9.058786 7.611926 5.672214 4.815491 5.816656 25 C 10.424751 9.038594 6.993909 6.188062 7.095818 26 C 11.527717 10.001586 8.114812 7.325665 8.307374 27 C 12.797276 11.327112 9.353248 8.588564 9.507309 28 C 13.072792 11.776641 9.616925 8.875387 9.663857 29 C 12.117330 10.977441 8.697355 7.968189 8.649857 30 C 10.772530 9.606669 7.353931 6.592001 7.316357 31 C 14.448899 13.186600 10.992083 10.272820 11.020709 32 H 1.081484 3.141202 4.475216 5.327089 5.009978 33 H 3.157128 1.079707 2.863028 3.405607 4.219414 34 H 4.568755 3.819008 3.855272 2.805827 2.181645 35 H 6.124240 6.763797 6.215741 5.467662 3.896680 36 H 6.010381 5.286364 2.908467 2.197115 2.686390 37 H 9.670148 7.889281 6.533550 5.705099 6.867123 38 H 11.494215 9.831787 8.158102 7.371982 8.443705 39 H 13.657934 12.105227 10.231373 9.474369 10.436947 40 H 12.512515 11.521705 9.150587 8.460932 9.020429 41 H 10.079645 9.075851 6.725232 5.983918 6.583887 42 H 3.759247 3.343738 1.087073 2.183715 2.840320 43 H 4.118028 2.776956 1.092144 2.162217 3.509429 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398527 0.000000 19 C 2.808054 2.398093 1.387837 0.000000 20 C 2.397982 2.724904 2.376244 1.370880 0.000000 21 C 3.577784 4.712415 5.019683 4.306913 3.025139 22 C 4.543715 5.718006 6.143886 5.536977 4.328826 23 C 6.511610 7.711736 8.314605 7.864069 6.715588 24 C 6.615147 7.706910 8.080657 7.463291 6.356687 25 C 7.925376 8.929266 9.184286 8.504436 7.474782 26 C 9.048329 10.089015 10.437600 9.827061 8.788368 27 C 10.278321 11.257033 11.515782 10.860224 9.877436 28 C 10.521240 11.399144 11.488299 10.738218 9.836971 29 C 9.578738 10.392266 10.367168 9.546157 8.687356 30 C 8.249833 9.119682 9.161829 8.360197 7.433487 31 C 11.884247 12.714826 12.743329 11.972874 11.123772 32 H 5.088029 5.352158 5.603352 5.501076 5.183450 33 H 4.366839 5.521463 6.419974 6.304609 5.293775 34 H 1.082580 2.133534 3.405797 3.889297 3.399831 35 H 3.404990 2.141955 1.089476 2.180220 3.383171 36 H 3.963939 4.878063 4.876392 3.928776 2.712009 37 H 7.374625 8.582205 9.262591 8.880585 7.745520 38 H 9.089048 10.197517 10.683029 10.161885 9.080986 39 H 11.156937 12.160123 12.479425 11.866530 10.872266 40 H 9.994244 10.710715 10.546393 9.660756 8.893100 41 H 7.587974 8.389127 8.317886 7.443243 6.556475 42 H 4.076400 5.031961 5.115821 4.194142 2.942523 43 H 4.483322 5.720370 6.183798 5.514632 4.197519 21 22 23 24 25 21 C 0.000000 22 C 1.382527 0.000000 23 C 3.806616 2.439200 0.000000 24 C 3.540925 2.236386 1.408210 0.000000 25 C 4.822624 3.621703 2.562173 1.475634 0.000000 26 C 6.044352 4.749878 3.027521 2.514940 1.405292 27 C 7.246057 6.010577 4.415621 3.787452 2.428239 28 C 7.443458 6.358523 5.234145 4.279722 2.804274 29 C 6.495596 5.572046 4.986147 3.768917 2.428439 30 C 5.126331 4.184940 3.809323 2.487910 1.406053 31 C 8.826424 7.775583 6.641432 5.712515 4.237086 32 H 6.657307 7.855235 9.894038 10.059634 11.406807 33 H 4.674762 5.284719 6.615525 7.224942 8.671458 34 H 3.900812 4.643278 6.317009 6.648527 8.022440 35 H 6.057885 7.144123 9.267072 9.001199 10.046031 36 H 1.084070 2.088368 4.471998 3.878776 4.940009 37 H 4.853332 3.501922 1.080801 2.240345 2.945977 38 H 6.227348 4.864492 2.719634 2.752473 2.170024 39 H 8.179938 6.897912 5.066744 4.662062 3.410751 40 H 6.975599 6.212562 5.931390 4.636141 3.411575 41 H 4.499016 3.798458 4.086701 2.679693 2.153072 42 H 2.704474 3.887180 6.097987 5.905593 7.101468 43 H 2.758871 3.453930 5.181830 5.353848 6.669292 26 27 28 29 30 26 C 0.000000 27 C 1.388853 0.000000 28 C 2.417016 1.405020 0.000000 29 C 2.797587 2.434059 1.405861 0.000000 30 C 2.422824 2.796979 2.416561 1.387832 0.000000 31 C 3.726453 2.457367 1.432813 2.458947 3.726487 32 H 12.540610 13.794420 14.022698 13.024365 11.693306 33 H 9.520640 10.874007 11.439272 10.750246 9.380716 34 H 9.030878 10.315602 10.698308 9.868813 8.520329 35 H 11.295961 12.330100 12.250671 11.112687 9.960214 36 H 6.271799 7.347400 7.338922 6.242636 4.939646 37 H 2.889116 4.225595 5.279305 5.317610 4.327294 38 H 1.083882 2.130969 3.391026 3.881338 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880933 40 H 3.881718 3.415894 2.161864 1.084141 2.149180 41 H 3.401947 3.880148 3.400867 2.146294 1.083208 42 H 8.308946 9.461311 9.573278 8.550616 7.261193 43 H 7.682664 8.934450 9.294447 8.481690 7.154632 31 32 33 34 35 31 C 0.000000 32 H 15.385272 0.000000 33 H 12.859714 4.171936 0.000000 34 H 12.087982 5.299817 3.919743 0.000000 35 H 13.463654 6.241977 7.399713 4.269888 0.000000 36 H 8.659530 6.851540 5.457579 4.524054 5.862187 37 H 6.613902 10.729772 7.223555 7.072806 10.200991 38 H 4.586410 12.535763 9.247833 8.943323 11.568738 39 H 2.679818 14.673673 11.586385 11.126213 13.295280 40 H 2.681414 13.370439 11.381166 10.384262 11.234893 41 H 4.602379 10.955431 8.961480 7.972128 9.102106 42 H 10.899002 4.603186 3.842789 4.548651 6.151359 43 H 10.671334 5.145232 2.775270 4.543994 7.264939 36 37 38 39 40 36 H 0.000000 37 H 5.549992 0.000000 38 H 6.626902 2.215446 0.000000 39 H 8.347646 4.665055 2.451927 0.000000 40 H 6.565298 6.342654 4.965436 4.311306 0.000000 41 H 4.132907 4.814351 4.308252 4.964108 2.477552 42 H 2.689438 7.071335 8.482866 10.393201 8.887460 43 H 3.310466 6.011906 7.647650 9.755708 9.012819 41 42 43 41 H 0.000000 42 H 6.525276 0.000000 43 H 6.646846 1.781546 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099243 0.0578091 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6853953684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000235 -0.000137 0.000076 Rot= 1.000000 0.000002 -0.000001 -0.000009 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3363 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2307 1530. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 0.000000986 -0.000000761 2 9 -0.000001184 0.000001420 -0.000000144 3 9 -0.000000797 -0.000000943 -0.000001430 4 8 -0.000000842 0.000001208 -0.000000283 5 1 -0.000000692 0.000000337 -0.000000902 6 7 -0.000002845 0.000000146 -0.000001191 7 7 -0.000000351 0.000000190 0.000000739 8 7 -0.000000459 -0.000000719 -0.000001012 9 7 0.000000013 0.000000768 0.000001263 10 7 0.000001673 -0.000000439 0.000000618 11 6 0.000000476 -0.000002204 -0.000000240 12 6 -0.000000079 -0.000000407 0.000000519 13 6 -0.000000038 0.000000792 -0.000001397 14 6 0.000000011 -0.000003100 0.000001436 15 6 -0.000001904 0.000003359 -0.000002293 16 6 -0.000000412 -0.000000211 0.000000676 17 6 0.000000632 0.000001945 0.000001338 18 6 0.000000020 0.000001722 0.000000107 19 6 -0.000000100 0.000000908 -0.000000564 20 6 0.000003234 0.000000580 0.000004023 21 6 0.000000312 0.000001165 0.000000412 22 6 -0.000000362 -0.000002685 -0.000001274 23 6 -0.000001304 -0.000000475 0.000000948 24 6 0.000000609 -0.000000339 -0.000001457 25 6 0.000000241 -0.000000416 0.000000108 26 6 -0.000000103 -0.000000399 0.000000850 27 6 0.000000562 -0.000001238 -0.000000448 28 6 0.000000996 0.000000117 0.000000453 29 6 0.000001300 -0.000000384 0.000000300 30 6 0.000000694 0.000000242 0.000000511 31 6 0.000001167 -0.000000636 -0.000000064 32 1 -0.000000666 -0.000000200 -0.000000069 33 1 -0.000001098 -0.000000835 -0.000000856 34 1 -0.000000775 0.000001137 -0.000000435 35 1 0.000000913 0.000002086 0.000000820 36 1 0.000000739 -0.000000310 0.000000401 37 1 -0.000000890 -0.000000034 -0.000000465 38 1 -0.000000391 -0.000000293 -0.000000302 39 1 0.000000188 -0.000000482 -0.000000106 40 1 0.000001711 -0.000000265 0.000000498 41 1 0.000001101 -0.000000247 0.000000490 42 1 0.000000148 -0.000000836 -0.000000136 43 1 -0.000001053 -0.000001010 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004023 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002579 RMS 0.000000397 Search for a local minimum. Step number 23 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 5.91D-11 DEPred=-2.66D-10 R=-2.22D-01 Trust test=-2.22D-01 RLast= 5.75D-04 DXMaxT set to 6.43D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00037 0.00272 0.00431 0.00693 0.00980 Eigenvalues --- 0.01186 0.01481 0.01488 0.01608 0.01733 Eigenvalues --- 0.01753 0.01766 0.01949 0.02016 0.02018 Eigenvalues --- 0.02057 0.02083 0.02088 0.02096 0.02127 Eigenvalues --- 0.02129 0.02159 0.02160 0.02165 0.02242 Eigenvalues --- 0.02269 0.02300 0.02341 0.02416 0.02452 Eigenvalues --- 0.02493 0.03809 0.04684 0.04843 0.05400 Eigenvalues --- 0.05514 0.06463 0.06676 0.07288 0.07519 Eigenvalues --- 0.07924 0.08247 0.09501 0.12290 0.12937 Eigenvalues --- 0.14717 0.15773 0.15902 0.15978 0.15998 Eigenvalues --- 0.16002 0.16006 0.16014 0.16050 0.16127 Eigenvalues --- 0.16395 0.17390 0.19475 0.21204 0.22034 Eigenvalues --- 0.22675 0.22950 0.23165 0.23729 0.23918 Eigenvalues --- 0.23921 0.24006 0.24216 0.24863 0.25031 Eigenvalues --- 0.25065 0.25209 0.25400 0.25783 0.25810 Eigenvalues --- 0.26608 0.27965 0.31288 0.32988 0.33810 Eigenvalues --- 0.34448 0.34680 0.35022 0.35156 0.35295 Eigenvalues --- 0.35382 0.35398 0.35500 0.35569 0.35740 Eigenvalues --- 0.35920 0.35986 0.36360 0.37360 0.38896 Eigenvalues --- 0.39001 0.39721 0.40857 0.41229 0.41900 Eigenvalues --- 0.42440 0.42656 0.44592 0.44766 0.45015 Eigenvalues --- 0.45621 0.45992 0.46117 0.46195 0.47719 Eigenvalues --- 0.48238 0.49717 0.50442 0.50607 0.51006 Eigenvalues --- 0.52571 0.53225 0.53891 0.54889 0.56684 Eigenvalues --- 0.58949 0.64856 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.50910728D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17997 0.82003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014373 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38116 -0.00000 0.00000 -0.00001 -0.00001 3.38115 R2 3.20189 0.00000 0.00000 0.00000 0.00000 3.20189 R3 2.56469 0.00000 -0.00000 0.00000 0.00000 2.56469 R4 2.61721 -0.00000 0.00001 -0.00001 -0.00001 2.61720 R5 1.83163 -0.00000 -0.00000 0.00000 0.00000 1.83163 R6 2.68164 -0.00000 -0.00000 0.00000 -0.00000 2.68164 R7 2.57933 -0.00000 0.00000 -0.00000 -0.00000 2.57933 R8 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R9 2.57739 -0.00000 -0.00000 -0.00000 -0.00000 2.57739 R10 2.50219 0.00000 0.00000 0.00000 0.00000 2.50219 R11 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R12 2.73963 -0.00000 -0.00000 0.00000 -0.00000 2.73963 R13 2.54467 0.00000 -0.00000 0.00000 0.00000 2.54467 R14 2.53754 -0.00000 0.00000 -0.00000 -0.00000 2.53754 R15 2.19936 0.00000 0.00000 -0.00000 -0.00000 2.19936 R16 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94757 0.00000 -0.00001 0.00001 0.00000 2.94758 R19 2.05427 -0.00000 -0.00000 0.00000 0.00000 2.05427 R20 2.06385 -0.00000 -0.00000 0.00000 -0.00000 2.06385 R21 2.96912 0.00000 0.00001 -0.00000 0.00001 2.96913 R22 2.80779 0.00000 0.00000 -0.00000 -0.00000 2.80779 R23 2.64852 -0.00000 -0.00000 0.00000 0.00000 2.64852 R24 2.64323 -0.00000 -0.00000 0.00000 -0.00000 2.64323 R25 2.62678 -0.00000 -0.00000 0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 -0.00000 0.00000 0.00000 2.04578 R27 2.64283 0.00000 0.00001 -0.00001 -0.00000 2.64283 R28 2.62263 -0.00000 -0.00000 0.00000 -0.00000 2.62263 R29 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R30 2.59059 0.00000 -0.00000 0.00001 0.00000 2.59059 R31 2.61260 0.00000 0.00000 -0.00000 0.00000 2.61260 R32 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R33 2.66113 -0.00000 -0.00001 0.00000 -0.00000 2.66113 R34 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R35 2.78854 0.00000 0.00000 -0.00000 -0.00000 2.78854 R36 2.65562 0.00000 -0.00000 0.00000 0.00000 2.65562 R37 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R38 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R39 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R40 2.65510 0.00000 0.00000 -0.00000 0.00000 2.65510 R41 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R42 2.65669 -0.00000 0.00000 -0.00000 -0.00000 2.65669 R43 2.70762 -0.00000 -0.00000 0.00000 0.00000 2.70762 R44 2.62262 -0.00000 -0.00000 0.00000 0.00000 2.62262 R45 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R46 2.04697 -0.00000 -0.00000 0.00000 0.00000 2.04697 A1 1.55059 0.00000 -0.00000 0.00000 0.00000 1.55059 A2 1.90916 0.00000 0.00001 -0.00000 0.00000 1.90916 A3 1.78921 -0.00000 0.00000 -0.00000 -0.00000 1.78921 A4 1.78543 -0.00000 -0.00000 -0.00000 -0.00000 1.78543 A5 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A6 2.11310 0.00000 0.00000 -0.00000 0.00000 2.11311 A7 2.25829 -0.00000 -0.00000 -0.00000 -0.00000 2.25829 A8 1.96382 -0.00000 -0.00000 -0.00000 -0.00000 1.96381 A9 2.01100 0.00000 0.00000 0.00000 0.00000 2.01100 A10 2.15047 0.00000 0.00000 -0.00000 0.00000 2.15047 A11 2.12170 -0.00000 -0.00000 0.00000 -0.00000 2.12170 A12 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21424 -0.00000 0.00000 -0.00000 -0.00000 2.21423 A14 2.14132 0.00000 -0.00000 0.00001 0.00000 2.14132 A15 1.96653 0.00000 0.00000 -0.00000 0.00000 1.96653 A16 1.87659 0.00000 0.00001 -0.00000 0.00001 1.87660 A17 1.90444 -0.00000 -0.00001 -0.00000 -0.00001 1.90443 A18 1.91801 0.00000 0.00001 -0.00000 0.00000 1.91801 A19 1.88392 -0.00000 -0.00001 0.00000 -0.00000 1.88391 A20 1.91417 0.00000 -0.00000 0.00000 0.00000 1.91417 A21 1.83082 -0.00000 -0.00000 0.00000 0.00000 1.83082 A22 1.95348 -0.00000 -0.00000 0.00000 0.00000 1.95348 A23 1.95496 0.00000 0.00001 -0.00001 0.00000 1.95496 A24 1.93580 0.00000 0.00001 -0.00001 -0.00000 1.93580 A25 1.92489 0.00000 0.00002 -0.00002 -0.00000 1.92489 A26 1.86524 -0.00000 -0.00003 0.00002 -0.00000 1.86524 A27 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A28 2.12837 -0.00000 0.00000 -0.00000 -0.00000 2.12837 A29 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 A30 2.07415 -0.00000 -0.00000 -0.00000 -0.00000 2.07415 A31 2.13523 0.00000 -0.00001 0.00001 0.00001 2.13523 A32 2.07265 0.00000 0.00001 -0.00001 -0.00000 2.07265 A33 2.06246 -0.00000 0.00000 -0.00000 -0.00000 2.06245 A34 2.08784 0.00000 0.00000 -0.00000 -0.00000 2.08784 A35 2.13190 0.00000 -0.00000 0.00001 0.00000 2.13191 A36 2.07309 -0.00000 0.00000 -0.00000 -0.00000 2.07309 A37 2.06489 0.00000 -0.00001 0.00001 0.00000 2.06489 A38 2.14412 -0.00000 0.00000 -0.00001 -0.00000 2.14411 A39 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07586 A40 2.04536 0.00000 -0.00000 0.00001 0.00000 2.04537 A41 2.08497 -0.00000 0.00000 -0.00000 0.00000 2.08497 A42 2.15218 -0.00000 0.00000 -0.00001 -0.00000 2.15217 A43 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A44 2.03575 0.00000 -0.00001 0.00001 0.00000 2.03575 A45 2.01003 -0.00000 0.00000 -0.00001 -0.00000 2.01003 A46 1.96152 0.00000 -0.00000 0.00000 0.00000 1.96152 A47 2.19342 0.00000 -0.00000 0.00000 0.00000 2.19342 A48 2.12722 -0.00000 0.00000 -0.00001 -0.00000 2.12721 A49 1.95324 -0.00000 -0.00000 -0.00000 -0.00000 1.95324 A50 2.09845 0.00000 0.00000 0.00000 0.00001 2.09846 A51 2.23148 0.00000 -0.00000 -0.00000 -0.00000 2.23147 A52 1.99556 0.00000 0.00000 0.00000 0.00000 1.99557 A53 2.09993 0.00000 0.00000 -0.00000 0.00000 2.09993 A54 2.18766 -0.00000 -0.00001 -0.00000 -0.00001 2.18766 A55 2.12215 -0.00000 -0.00000 -0.00000 -0.00000 2.12215 A56 2.08341 0.00000 -0.00000 0.00000 0.00000 2.08341 A57 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07763 A58 2.10652 0.00000 -0.00000 0.00000 -0.00000 2.10652 A59 2.10817 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A60 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A61 2.09073 -0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A63 2.09422 0.00000 -0.00000 -0.00000 -0.00000 2.09422 A64 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A65 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A66 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A67 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A68 2.09352 0.00000 0.00000 -0.00000 0.00000 2.09352 A69 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A70 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A71 2.08018 0.00000 -0.00000 0.00000 0.00000 2.08018 A72 2.09587 -0.00000 0.00000 -0.00000 0.00000 2.09588 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14140 D1 -0.00669 0.00000 -0.00000 0.00000 0.00000 -0.00669 D2 3.08658 -0.00000 -0.00001 0.00001 -0.00001 3.08657 D3 0.00154 -0.00000 0.00000 -0.00001 -0.00000 0.00154 D4 3.13755 -0.00000 -0.00001 -0.00001 -0.00002 3.13753 D5 -2.91189 0.00000 0.00000 0.00004 0.00005 -2.91184 D6 -0.81140 0.00000 0.00001 0.00004 0.00005 -0.81135 D7 1.28317 0.00000 -0.00002 0.00006 0.00005 1.28322 D8 0.00213 -0.00000 -0.00001 -0.00000 -0.00001 0.00212 D9 3.13631 -0.00000 -0.00000 -0.00000 -0.00000 3.13631 D10 -0.00407 0.00000 0.00001 -0.00000 0.00001 -0.00406 D11 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D12 -0.00317 0.00000 0.00001 -0.00001 0.00000 -0.00316 D13 -3.12091 0.00000 0.00000 0.00001 0.00001 -3.12089 D14 0.00063 0.00000 -0.00000 0.00001 0.00000 0.00063 D15 -3.13369 -0.00000 -0.00001 0.00000 -0.00000 -3.13369 D16 0.00480 -0.00000 -0.00002 0.00001 -0.00001 0.00479 D17 -3.13689 -0.00000 -0.00001 0.00000 -0.00000 -3.13689 D18 3.11995 -0.00000 -0.00001 -0.00001 -0.00002 3.11994 D19 -0.02174 -0.00000 0.00000 -0.00002 -0.00001 -0.02175 D20 1.78946 0.00000 -0.00007 0.00003 -0.00003 1.78943 D21 -0.32655 -0.00000 -0.00008 0.00004 -0.00004 -0.32660 D22 -2.40150 -0.00000 -0.00008 0.00004 -0.00005 -2.40155 D23 -1.32304 0.00000 -0.00008 0.00005 -0.00002 -1.32306 D24 2.84413 -0.00000 -0.00009 0.00006 -0.00003 2.84410 D25 0.76918 -0.00000 -0.00009 0.00006 -0.00004 0.76915 D26 0.01021 -0.00000 0.00000 -0.00000 0.00000 0.01021 D27 -3.08516 0.00000 0.00001 -0.00000 0.00001 -3.08515 D28 -0.00921 -0.00000 -0.00000 -0.00000 -0.00001 -0.00921 D29 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D30 1.12987 -0.00000 -0.00008 0.00002 -0.00006 1.12981 D31 -0.98231 -0.00000 -0.00008 0.00002 -0.00006 -0.98237 D32 -3.04522 -0.00000 -0.00006 0.00001 -0.00006 -3.04527 D33 -3.06106 -0.00000 -0.00006 0.00002 -0.00005 -3.06111 D34 1.10995 -0.00000 -0.00006 0.00002 -0.00005 1.10990 D35 -0.95296 0.00000 -0.00005 0.00000 -0.00004 -0.95300 D36 -0.97416 -0.00000 -0.00007 0.00002 -0.00005 -0.97421 D37 -3.08634 -0.00000 -0.00007 0.00002 -0.00005 -3.08639 D38 1.13394 0.00000 -0.00005 0.00001 -0.00004 1.13389 D39 -0.03798 0.00000 0.00002 -0.00002 -0.00000 -0.03798 D40 -3.12870 0.00000 0.00002 -0.00002 -0.00000 -3.12871 D41 2.00016 -0.00000 0.00002 -0.00002 0.00000 2.00016 D42 -1.09056 -0.00000 0.00002 -0.00002 -0.00000 -1.09056 D43 -2.18427 -0.00000 0.00003 -0.00003 -0.00000 -2.18427 D44 1.00820 -0.00000 0.00003 -0.00003 -0.00001 1.00819 D45 0.12629 -0.00000 -0.00003 0.00001 -0.00002 0.12626 D46 -3.01602 -0.00000 -0.00002 -0.00000 -0.00002 -3.01604 D47 -1.90580 0.00000 -0.00004 0.00002 -0.00002 -1.90582 D48 1.23508 0.00000 -0.00003 0.00000 -0.00003 1.23506 D49 2.27165 -0.00000 -0.00005 0.00002 -0.00002 2.27163 D50 -0.87065 -0.00000 -0.00003 0.00001 -0.00002 -0.87067 D51 -3.11197 0.00000 0.00000 -0.00001 -0.00000 -3.11197 D52 -0.02277 -0.00000 0.00000 -0.00002 -0.00001 -0.02279 D53 -0.01918 0.00000 0.00001 -0.00001 0.00000 -0.01918 D54 3.07002 -0.00000 0.00001 -0.00002 -0.00001 3.07001 D55 0.04905 0.00000 -0.00000 0.00001 0.00001 0.04906 D56 -3.13209 -0.00000 -0.00000 0.00000 -0.00000 -3.13209 D57 -3.04282 0.00000 -0.00000 0.00001 0.00001 -3.04281 D58 0.05922 -0.00000 -0.00000 0.00000 -0.00000 0.05922 D59 -3.14035 0.00000 -0.00000 0.00000 0.00000 -3.14035 D60 -0.04661 0.00000 -0.00001 0.00001 0.00000 -0.04660 D61 0.05173 0.00000 -0.00000 0.00001 0.00001 0.05174 D62 -3.13770 0.00000 -0.00001 0.00002 0.00001 -3.13769 D63 -3.11554 -0.00000 0.00000 -0.00000 -0.00000 -3.11554 D64 0.07476 -0.00000 0.00000 -0.00001 -0.00000 0.07476 D65 0.07457 -0.00000 0.00001 -0.00001 -0.00000 0.07457 D66 -3.01832 -0.00000 0.00001 -0.00001 -0.00000 -3.01832 D67 -0.03479 0.00000 -0.00001 0.00001 0.00000 -0.03479 D68 3.05576 0.00000 -0.00001 0.00001 0.00000 3.05576 D69 3.06940 -0.00000 0.00000 -0.00001 -0.00001 3.06940 D70 -0.03179 0.00000 0.00000 -0.00000 0.00000 -0.03178 D71 0.06544 0.00000 0.00003 -0.00003 0.00000 0.06544 D72 -3.12877 0.00000 0.00002 -0.00003 -0.00001 -3.12878 D73 -3.07545 0.00000 0.00002 -0.00001 0.00000 -3.07545 D74 0.01352 0.00000 0.00001 -0.00001 -0.00001 0.01351 D75 0.00394 0.00000 0.00000 0.00001 0.00001 0.00395 D76 3.13684 0.00000 -0.00001 0.00001 -0.00000 3.13684 D77 -3.13154 -0.00000 0.00002 0.00001 0.00002 -3.13151 D78 0.00136 -0.00000 0.00001 0.00001 0.00001 0.00138 D79 -3.09429 0.00000 0.00017 0.00006 0.00024 -3.09405 D80 0.04751 0.00000 0.00017 0.00006 0.00023 0.04774 D81 0.05648 0.00000 0.00018 0.00006 0.00025 0.05673 D82 -3.08491 0.00000 0.00018 0.00006 0.00024 -3.08467 D83 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D84 0.00623 -0.00000 0.00001 0.00000 0.00002 0.00625 D85 0.00199 -0.00000 0.00001 0.00000 0.00001 0.00199 D86 -3.13556 0.00000 0.00002 0.00001 0.00003 -3.13553 D87 3.13956 0.00000 -0.00000 -0.00000 -0.00000 3.13956 D88 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D89 -0.00184 0.00000 -0.00001 -0.00000 -0.00001 -0.00184 D90 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D91 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13697 -0.00000 -0.00002 -0.00000 -0.00002 3.13695 D94 -0.00329 -0.00000 -0.00001 -0.00000 -0.00001 -0.00330 D95 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D96 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 D97 3.13942 -0.00000 -0.00001 -0.00000 -0.00001 3.13941 D98 -0.00181 -0.00000 -0.00000 -0.00000 -0.00001 -0.00181 D99 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D101 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D102 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D105 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000827 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-2.348182D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177540 5.333197 7.729895 2 9 0 -0.351509 7.447278 1.371140 3 9 0 2.903995 10.174124 4.808376 4 8 0 2.673601 5.922392 5.014497 5 1 0 1.725242 5.726971 4.971045 6 7 0 5.255039 6.051445 1.664153 7 7 0 4.960396 8.131416 2.526366 8 7 0 4.757665 7.181035 3.483386 9 7 0 1.855181 7.719844 8.754524 10 7 0 -0.053859 9.153974 15.997973 11 6 0 5.254603 7.401263 1.461676 12 6 0 4.935099 5.953370 2.945639 13 6 0 4.379431 7.547940 4.833979 14 6 0 2.861336 7.325406 5.114710 15 6 0 1.978459 8.110922 4.079264 16 6 0 1.170141 7.414045 3.170808 17 6 0 0.427663 8.135737 2.243402 18 6 0 0.418924 9.534090 2.223146 19 6 0 1.245860 10.220222 3.101491 20 6 0 2.011588 9.506184 3.986436 21 6 0 2.505803 7.839941 6.462490 22 6 0 2.171921 7.117154 7.592749 23 6 0 1.759659 5.491866 9.364238 24 6 0 1.630509 6.841451 9.745022 25 6 0 1.271104 7.316880 11.094944 26 6 0 1.085447 6.424469 12.164514 27 6 0 0.744801 6.892166 13.427103 28 6 0 0.584173 8.271540 13.640665 29 6 0 0.769313 9.173205 12.578041 30 6 0 1.109421 8.695314 11.320256 31 6 0 0.232211 8.758334 14.941475 32 1 0 5.482995 7.857293 0.508009 33 1 0 4.821903 5.044441 3.517306 34 1 0 1.139582 6.332515 3.134199 35 1 0 -0.272977 10.036719 1.548168 36 1 0 2.505492 8.916818 6.587158 37 1 0 1.620043 4.613282 9.978019 38 1 0 1.208379 5.356789 12.023981 39 1 0 0.604072 6.196976 14.246786 40 1 0 0.645709 10.237492 12.743502 41 1 0 1.252627 9.385366 10.497663 42 1 0 4.631095 8.596583 4.970877 43 1 0 4.945324 6.938548 5.541922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162346 0.000000 3 F 5.700666 5.463386 0.000000 4 O 2.822519 4.974999 4.262956 0.000000 5 H 2.823276 4.497963 4.603596 0.969259 0.000000 6 N 6.839599 5.785118 5.692981 4.231464 4.847710 7 N 6.530776 5.478953 3.689039 4.037328 4.714238 8 N 5.301358 5.534992 3.761685 2.876075 3.677366 9 N 2.617224 7.710910 4.763988 4.229474 4.278217 10 N 9.377557 14.729075 11.618807 11.769405 11.683437 11 C 7.282567 5.607032 4.941105 4.633699 5.251220 12 C 5.556785 5.714809 5.040827 3.065209 3.802198 13 C 4.259078 5.863717 3.012376 2.363229 3.221714 14 C 3.357926 4.934729 2.865459 1.419062 1.966303 15 C 4.591568 3.633609 2.375926 2.479425 2.557854 16 C 5.111757 2.356974 3.647728 2.807955 2.528875 17 C 6.404523 1.357175 4.106865 4.197869 3.863406 18 C 7.145944 2.382072 3.642614 5.091126 4.873558 19 C 6.795084 3.637983 2.380124 4.916236 4.890229 20 C 5.608462 4.082046 1.384962 3.786652 3.915853 21 C 2.828045 5.851518 2.888436 2.408700 2.701542 22 C 1.789230 6.721986 4.199254 2.885571 3.000911 23 C 1.694366 8.495309 6.632414 4.465522 4.399614 24 C 2.575812 8.626547 6.090891 4.930575 4.903254 25 C 4.010010 9.859120 7.095852 6.394015 6.343201 26 C 4.695677 10.936540 8.454573 7.341462 7.255470 27 C 6.077935 12.118428 9.471844 8.685198 8.592081 28 C 6.790425 12.332727 9.327954 9.181229 9.107095 29 C 6.342971 11.394284 8.119508 8.449929 8.405756 30 C 5.033428 10.132957 6.914618 7.063876 7.035821 31 C 8.217223 13.646011 10.574620 10.608857 10.527478 32 H 8.333830 5.912237 5.523776 5.651988 6.211092 33 H 4.982163 6.094576 5.626623 2.761808 3.488340 34 H 4.816266 2.564065 4.546865 2.461084 2.020812 35 H 8.145054 2.596673 4.554227 6.133958 5.855159 36 H 3.775678 6.126079 2.214427 3.386460 3.660019 37 H 2.425519 9.273453 7.700436 5.240258 5.130415 38 H 4.402159 10.967517 8.840067 7.183289 7.081532 39 H 6.759570 12.971456 10.497187 9.465385 9.355068 40 H 7.178779 11.752037 8.250460 9.081297 9.051038 41 H 4.993603 9.466935 5.976382 6.639011 6.644601 42 H 4.927657 6.253428 2.344764 3.314360 4.083951 43 H 3.876211 6.760966 3.895390 2.543910 3.487513 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038405 6.971492 6.041492 0.000000 10 N 15.597066 14.410849 13.552053 7.626842 0.000000 11 C 1.364920 1.324102 2.093504 8.052527 15.574199 12 C 1.324457 2.218179 1.351967 6.808045 14.335166 13 C 3.613029 2.450110 1.449752 4.666055 12.118918 14 C 4.388523 3.428590 2.505619 3.796864 11.414352 15 C 4.561819 3.362121 2.990610 4.693207 12.135645 16 C 4.562136 3.911005 3.608647 5.633887 13.002373 17 C 5.289931 4.541559 4.604122 6.678734 13.800612 18 C 5.985758 4.762814 5.094089 6.929157 13.788179 19 C 5.959712 4.300192 4.659965 6.211275 13.005591 20 C 5.277139 3.566126 3.633224 5.094127 12.192913 21 C 5.812148 4.647909 3.792111 2.385613 9.960120 22 C 6.766802 5.871334 4.855617 1.346581 8.930315 23 C 8.474793 7.998027 6.813644 2.311874 7.791426 24 C 8.891668 8.053642 7.007318 1.342810 6.876355 25 C 10.315662 9.364554 8.373194 2.445627 5.400938 26 C 11.304080 10.527241 9.456192 3.728072 4.841861 27 C 12.626007 11.753002 10.726790 4.873499 3.516107 28 C 13.045407 11.945652 11.035286 5.078799 2.596667 29 C 12.205740 10.940141 10.128596 4.232098 3.517657 30 C 10.835890 9.616677 8.776061 2.844412 4.841966 31 C 14.451413 13.299763 12.419960 6.480035 1.163853 32 H 2.156321 2.102859 3.136287 9.010268 16.500821 33 H 2.153100 3.245083 2.137829 6.586932 14.015291 34 H 4.379158 4.266629 3.732619 5.833079 13.223525 35 H 6.815778 5.654665 6.099784 7.863112 14.478401 36 H 6.325057 4.809723 4.209350 2.559908 9.755509 37 H 9.187049 8.891702 7.656258 3.347082 7.723968 38 H 11.143789 10.582102 9.426933 4.085552 5.639545 39 H 13.415488 12.652583 11.578924 5.835182 3.499052 40 H 12.709087 11.289019 10.582999 4.869633 3.500712 41 H 10.255010 8.880400 8.145210 2.485069 5.658079 42 H 4.219177 2.510070 2.057286 4.773924 11.994012 43 H 3.989983 3.242952 2.081246 4.525508 11.799532 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487099 2.533229 0.000000 14 C 4.367853 3.299673 1.559790 0.000000 15 C 4.253058 3.831691 2.578994 1.571196 0.000000 16 C 4.427654 4.044649 3.617128 2.578131 1.401539 17 C 4.944684 5.056960 4.761624 3.850171 2.403326 18 C 5.339716 5.808562 5.142650 4.382329 2.811180 19 C 5.167740 5.642765 4.467871 3.878502 2.437598 20 C 4.617602 4.717273 3.187432 2.598243 1.398739 21 C 5.723328 4.672138 2.499560 1.485820 2.455868 22 C 6.868311 5.530387 3.559423 2.580569 3.656443 23 C 8.849345 7.175989 5.622624 4.757525 5.902396 24 C 9.058767 7.611873 5.672217 4.815489 5.816651 25 C 10.424741 9.038539 6.993910 6.188062 7.095817 26 C 11.527651 10.001471 8.114757 7.325654 8.307398 27 C 12.797223 11.327004 9.353201 8.588556 9.507332 28 C 13.072798 11.776588 9.616928 8.875389 9.663861 29 C 12.117391 10.977444 8.697410 7.968201 8.649838 30 C 10.772589 9.606678 7.353993 6.592014 7.316331 31 C 14.448911 13.186548 10.992087 10.272823 11.020715 32 H 1.081484 3.141202 4.475216 5.327071 5.009986 33 H 3.157127 1.079708 2.863026 3.405631 4.219512 34 H 4.568693 3.819065 3.855273 2.805832 2.181649 35 H 6.124316 6.763928 6.215744 5.467665 3.896679 36 H 6.010414 5.286367 2.908455 2.197116 2.686403 37 H 9.670106 7.889220 6.533574 5.705103 6.867114 38 H 11.494089 9.831614 8.157993 7.371956 8.443743 39 H 13.657847 12.105084 10.231294 9.474355 10.436984 40 H 12.512621 11.521749 9.150680 8.460953 9.020396 41 H 10.079758 9.075916 6.725352 5.983942 6.583834 42 H 3.759261 3.343738 1.087073 2.183718 2.840302 43 H 4.118029 2.776934 1.092143 2.162215 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398527 0.000000 19 C 2.808054 2.398091 1.387837 0.000000 20 C 2.397985 2.724907 2.376247 1.370882 0.000000 21 C 3.577786 4.712416 5.019686 4.306914 3.025137 22 C 4.543707 5.717995 6.143876 5.536968 4.328818 23 C 6.511596 7.711717 8.314586 7.864053 6.715576 24 C 6.615141 7.706901 8.080647 7.463280 6.356676 25 C 7.925375 8.929262 9.184282 8.504429 7.474774 26 C 9.048381 10.089083 10.437663 9.827098 8.788382 27 C 10.278369 11.257096 11.515842 10.860261 9.877451 28 C 10.521243 11.399147 11.488302 10.738220 9.836970 29 C 9.578693 10.392201 10.367106 9.546117 8.687336 30 C 8.249778 9.119605 9.161754 8.360146 7.433460 31 C 11.884252 12.714830 12.743334 11.972879 11.123774 32 H 5.087993 5.352149 5.603405 5.501172 5.183528 33 H 4.366973 5.521621 6.420126 6.304736 5.293874 34 H 1.082580 2.133532 3.405796 3.889296 3.399835 35 H 3.404991 2.141957 1.089476 2.180218 3.383172 36 H 3.963955 4.878082 4.876412 3.928792 2.712019 37 H 7.374606 8.582177 9.262564 8.880564 7.745506 38 H 9.089139 10.197637 10.683139 10.161949 9.081010 39 H 11.157015 12.160228 12.479525 11.866592 10.872292 40 H 9.994167 10.710604 10.546284 9.660686 8.893067 41 H 7.587866 8.388979 8.317741 7.443143 6.556423 42 H 4.076377 5.031933 5.115792 4.194118 2.942501 43 H 4.483334 5.720381 6.183802 5.514627 4.197510 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806616 2.439199 0.000000 24 C 3.540923 2.236385 1.408210 0.000000 25 C 4.822624 3.621703 2.562168 1.475634 0.000000 26 C 6.044340 4.749871 3.027517 2.514937 1.405292 27 C 7.246050 6.010572 4.415614 3.787449 2.428239 28 C 7.443462 6.358525 5.234136 4.279721 2.804272 29 C 6.495610 5.572055 4.986138 3.768917 2.428439 30 C 5.126346 4.184949 3.809316 2.487911 1.406053 31 C 8.826429 7.775585 6.641422 5.712513 4.237085 32 H 6.657313 7.855224 9.894001 10.059621 11.406807 33 H 4.674747 5.284674 6.615448 7.224866 8.671376 34 H 3.900822 4.643280 6.317006 6.648533 8.022451 35 H 6.057888 7.144112 9.267051 9.001189 10.046026 36 H 1.084070 2.088367 4.471995 3.878769 4.940005 37 H 4.853333 3.501922 1.080801 2.240342 2.945967 38 H 6.227321 4.864475 2.719630 2.752466 2.170023 39 H 8.179925 6.897905 5.066738 4.662060 3.410751 40 H 6.975623 6.212576 5.931381 4.636142 3.411574 41 H 4.499045 3.798475 4.086695 2.679695 2.153072 42 H 2.704493 3.887217 6.098035 5.905630 7.101505 43 H 2.758844 3.453919 5.181838 5.353828 6.669264 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422826 2.796980 2.416561 1.387832 0.000000 31 C 3.726453 2.457368 1.432813 2.458946 3.726487 32 H 12.540555 13.794380 14.022720 13.024442 11.693378 33 H 9.520494 10.873865 11.439183 10.750215 9.380694 34 H 9.030945 10.315664 10.698323 9.868777 8.520284 35 H 11.296037 12.330173 12.250675 11.112611 9.960125 36 H 6.271781 7.347387 7.338924 6.242655 4.939665 37 H 2.889109 4.225581 5.279285 5.317589 4.327276 38 H 1.083883 2.130971 3.391028 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400868 2.146295 1.083208 42 H 8.308918 9.461294 9.573319 8.550719 7.261304 43 H 7.682555 8.934351 9.294414 8.481730 7.154685 31 32 33 34 35 31 C 0.000000 32 H 15.385303 0.000000 33 H 12.859624 4.171935 0.000000 34 H 12.087997 5.299722 3.919872 0.000000 35 H 13.463661 6.242038 7.399875 4.269888 0.000000 36 H 8.659535 6.851581 5.457569 4.524075 5.862208 37 H 6.613882 10.729729 7.223477 7.072798 10.200960 38 H 4.586413 12.535648 9.247629 8.943433 11.568872 39 H 2.679818 14.673600 11.586207 11.126308 13.295403 40 H 2.681413 13.370564 11.381172 10.384193 11.234758 41 H 4.602379 10.955555 8.961515 7.972030 9.101932 42 H 10.899044 4.603202 3.842784 4.548632 6.151329 43 H 10.671301 5.145236 2.775238 4.544015 7.264943 36 37 38 39 40 36 H 0.000000 37 H 5.549990 0.000000 38 H 6.626866 2.215453 0.000000 39 H 8.347625 4.665046 2.451931 0.000000 40 H 6.565330 6.342631 4.965438 4.311307 0.000000 41 H 4.132948 4.814334 4.308252 4.964109 2.477552 42 H 2.689443 7.071392 8.482778 10.393147 8.887609 43 H 3.310415 6.011931 7.647471 9.755565 9.012906 41 42 43 41 H 0.000000 42 H 6.525457 0.000000 43 H 6.646976 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099217 0.0578094 0.0546263 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6842655381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.000230 0.000127 -0.000069 Rot= 1.000000 -0.000002 0.000001 0.000008 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2445 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3018 858. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000622 0.000000249 -0.000000586 2 9 -0.000000880 0.000001687 0.000000048 3 9 0.000000400 -0.000000141 0.000000126 4 8 -0.000001496 0.000000633 -0.000000070 5 1 -0.000000370 0.000000496 -0.000000379 6 7 -0.000001488 -0.000000307 -0.000000241 7 7 -0.000000567 -0.000000016 0.000000144 8 7 -0.000000326 -0.000000534 -0.000000437 9 7 0.000000087 0.000000114 0.000000566 10 7 0.000001534 -0.000000392 0.000000790 11 6 -0.000000219 -0.000001052 -0.000000463 12 6 -0.000001228 -0.000000783 -0.000000697 13 6 0.000000264 -0.000000434 -0.000000687 14 6 -0.000000053 -0.000001214 0.000000333 15 6 -0.000000990 0.000001697 -0.000001106 16 6 -0.000000371 0.000000775 0.000000251 17 6 0.000000047 0.000001247 0.000000595 18 6 0.000000116 0.000002057 0.000000566 19 6 0.000000770 0.000000765 0.000000445 20 6 0.000001217 0.000000193 0.000000897 21 6 -0.000000070 0.000000441 0.000000634 22 6 -0.000000046 -0.000000979 -0.000001047 23 6 -0.000000957 -0.000000280 0.000000242 24 6 0.000000424 -0.000000146 -0.000000890 25 6 0.000000186 -0.000000447 0.000000370 26 6 -0.000000004 -0.000000501 0.000000162 27 6 0.000000399 -0.000000897 0.000000073 28 6 0.000000913 -0.000000066 0.000000560 29 6 0.000001279 -0.000000195 0.000000277 30 6 0.000000876 -0.000000020 0.000000422 31 6 0.000001425 -0.000000746 -0.000000234 32 1 -0.000000597 -0.000000236 -0.000000164 33 1 -0.000001305 -0.000000459 -0.000000804 34 1 -0.000000770 0.000001150 0.000000030 35 1 0.000000708 0.000001839 0.000000655 36 1 0.000000569 -0.000000288 0.000000076 37 1 -0.000000928 -0.000000211 -0.000000445 38 1 -0.000000453 -0.000000251 -0.000000215 39 1 0.000000174 -0.000000435 -0.000000153 40 1 0.000001740 -0.000000378 0.000000521 41 1 0.000001125 -0.000000245 0.000000416 42 1 0.000000058 -0.000000895 -0.000000127 43 1 -0.000000573 -0.000000795 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000668 RMS 0.000000169 Search for a local minimum. Step number 24 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -2.41D-10 DEPred=-2.35D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.22D-04 DXMaxT set to 6.43D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00040 0.00308 0.00409 0.00688 0.00975 Eigenvalues --- 0.01192 0.01485 0.01492 0.01607 0.01734 Eigenvalues --- 0.01756 0.01767 0.01947 0.02016 0.02018 Eigenvalues --- 0.02044 0.02083 0.02086 0.02088 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02166 0.02242 Eigenvalues --- 0.02271 0.02292 0.02346 0.02418 0.02449 Eigenvalues --- 0.02490 0.03746 0.04657 0.04761 0.05429 Eigenvalues --- 0.05544 0.06465 0.06712 0.07260 0.07537 Eigenvalues --- 0.07819 0.08247 0.09489 0.11884 0.12879 Eigenvalues --- 0.14771 0.15768 0.15879 0.15976 0.15998 Eigenvalues --- 0.16002 0.16006 0.16014 0.16078 0.16133 Eigenvalues --- 0.16317 0.17349 0.19323 0.20226 0.22034 Eigenvalues --- 0.22655 0.22902 0.23087 0.23711 0.23847 Eigenvalues --- 0.23936 0.24062 0.24265 0.24880 0.25003 Eigenvalues --- 0.25042 0.25276 0.25318 0.25782 0.25888 Eigenvalues --- 0.26577 0.28030 0.31293 0.33003 0.33677 Eigenvalues --- 0.34435 0.34686 0.35022 0.35171 0.35293 Eigenvalues --- 0.35380 0.35398 0.35509 0.35571 0.35767 Eigenvalues --- 0.35915 0.35979 0.36379 0.37325 0.38967 Eigenvalues --- 0.39032 0.39639 0.40871 0.41259 0.41896 Eigenvalues --- 0.42369 0.43054 0.44667 0.44770 0.45087 Eigenvalues --- 0.45797 0.46039 0.46117 0.46229 0.47761 Eigenvalues --- 0.48071 0.49437 0.50484 0.50595 0.51039 Eigenvalues --- 0.52523 0.53129 0.53913 0.54885 0.57587 Eigenvalues --- 0.58837 0.64840 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.93256694D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69767 0.30233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 -0.00000 0.00000 -0.00000 -0.00000 3.38115 R2 3.20189 0.00000 -0.00000 0.00000 0.00000 3.20189 R3 2.56469 0.00000 -0.00000 0.00000 0.00000 2.56469 R4 2.61720 -0.00000 0.00000 -0.00001 -0.00000 2.61720 R5 1.83163 -0.00000 -0.00000 -0.00000 -0.00000 1.83163 R6 2.68164 -0.00000 0.00000 -0.00000 -0.00000 2.68164 R7 2.57933 -0.00000 0.00000 -0.00000 -0.00000 2.57932 R8 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R9 2.57739 -0.00000 0.00000 -0.00000 -0.00000 2.57739 R10 2.50219 0.00000 -0.00000 0.00000 0.00000 2.50219 R11 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R12 2.73963 -0.00000 0.00000 -0.00000 -0.00000 2.73963 R13 2.54467 0.00000 -0.00000 0.00000 0.00000 2.54467 R14 2.53754 -0.00000 0.00000 0.00000 0.00000 2.53754 R15 2.19936 0.00000 0.00000 0.00000 0.00000 2.19936 R16 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94758 0.00000 -0.00000 0.00000 0.00000 2.94758 R19 2.05427 -0.00000 -0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R21 2.96913 0.00000 -0.00000 0.00001 0.00000 2.96913 R22 2.80779 0.00000 0.00000 -0.00000 -0.00000 2.80779 R23 2.64852 -0.00000 -0.00000 -0.00000 -0.00000 2.64852 R24 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R25 2.62678 -0.00000 0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 -0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R28 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R29 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R30 2.59059 -0.00000 -0.00000 0.00000 0.00000 2.59059 R31 2.61260 -0.00000 -0.00000 0.00000 0.00000 2.61260 R32 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R33 2.66113 -0.00000 0.00000 -0.00000 0.00000 2.66113 R34 2.04242 -0.00000 0.00000 -0.00000 0.00000 2.04242 R35 2.78854 0.00000 0.00000 0.00000 0.00000 2.78855 R36 2.65562 0.00000 -0.00000 0.00000 0.00000 2.65562 R37 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R38 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R39 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R40 2.65510 0.00000 -0.00000 0.00000 0.00000 2.65510 R41 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R42 2.65669 0.00000 0.00000 -0.00000 -0.00000 2.65669 R43 2.70762 -0.00000 -0.00000 -0.00000 -0.00000 2.70762 R44 2.62262 -0.00000 -0.00000 -0.00000 -0.00000 2.62262 R45 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 -0.00000 -0.00000 -0.00000 2.04697 A1 1.55059 0.00000 -0.00000 0.00000 0.00000 1.55059 A2 1.90916 0.00000 -0.00000 0.00000 0.00000 1.90917 A3 1.78921 0.00000 0.00000 -0.00000 0.00000 1.78921 A4 1.78543 -0.00000 0.00000 -0.00000 -0.00000 1.78543 A5 1.91149 0.00000 -0.00000 0.00000 0.00000 1.91149 A6 2.11311 -0.00000 -0.00000 0.00000 -0.00000 2.11311 A7 2.25829 0.00000 0.00000 -0.00000 -0.00000 2.25829 A8 1.96381 -0.00000 0.00000 -0.00000 0.00000 1.96381 A9 2.01100 0.00000 -0.00000 0.00000 0.00000 2.01100 A10 2.15047 0.00000 -0.00000 0.00000 0.00000 2.15047 A11 2.12170 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21423 -0.00000 0.00000 -0.00000 -0.00000 2.21423 A14 2.14132 0.00000 -0.00000 0.00000 0.00000 2.14132 A15 1.96653 -0.00000 -0.00000 0.00000 -0.00000 1.96653 A16 1.87660 0.00000 -0.00000 0.00000 0.00000 1.87660 A17 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A18 1.91801 -0.00000 -0.00000 0.00000 -0.00000 1.91801 A19 1.88391 -0.00000 0.00000 -0.00000 -0.00000 1.88391 A20 1.91417 0.00000 -0.00000 0.00000 0.00000 1.91417 A21 1.83082 0.00000 -0.00000 0.00000 0.00000 1.83082 A22 1.95348 0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.95496 -0.00000 -0.00000 0.00000 0.00000 1.95496 A24 1.93580 -0.00000 0.00000 -0.00000 -0.00000 1.93580 A25 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A26 1.86524 0.00000 0.00000 -0.00000 -0.00000 1.86524 A27 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A28 2.12837 -0.00000 0.00000 -0.00000 -0.00000 2.12837 A29 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05628 A30 2.07415 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A31 2.13523 -0.00000 -0.00000 0.00000 0.00000 2.13523 A32 2.07265 0.00000 0.00000 -0.00000 0.00000 2.07265 A33 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 A34 2.08784 0.00000 0.00000 -0.00000 -0.00000 2.08784 A35 2.13191 -0.00000 -0.00000 0.00000 0.00000 2.13191 A36 2.07309 -0.00000 0.00000 -0.00000 -0.00000 2.07309 A37 2.06489 0.00000 -0.00000 0.00000 0.00000 2.06489 A38 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A39 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A40 2.04537 0.00000 -0.00000 0.00000 0.00000 2.04537 A41 2.08497 0.00000 -0.00000 0.00000 0.00000 2.08497 A42 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A43 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A44 2.03575 0.00000 -0.00000 0.00000 0.00000 2.03575 A45 2.01003 0.00000 0.00000 -0.00000 -0.00000 2.01003 A46 1.96152 -0.00000 -0.00000 0.00000 0.00000 1.96152 A47 2.19342 0.00000 -0.00000 0.00000 0.00000 2.19342 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.95324 -0.00000 0.00000 -0.00000 -0.00000 1.95324 A50 2.09846 0.00000 -0.00000 0.00000 -0.00000 2.09845 A51 2.23147 0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99557 0.00000 -0.00000 0.00000 0.00000 1.99557 A53 2.09993 0.00000 -0.00000 -0.00000 -0.00000 2.09993 A54 2.18766 -0.00000 0.00000 -0.00000 0.00000 2.18766 A55 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A56 2.08341 -0.00000 -0.00000 0.00000 -0.00000 2.08341 A57 2.07763 -0.00000 -0.00000 -0.00000 -0.00000 2.07763 A58 2.10652 0.00000 0.00000 0.00000 0.00000 2.10652 A59 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A60 2.06849 -0.00000 -0.00000 0.00000 -0.00000 2.06849 A61 2.09073 -0.00000 0.00000 -0.00000 0.00000 2.09073 A62 2.09823 0.00000 -0.00000 0.00000 -0.00000 2.09823 A63 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A64 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A65 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A66 2.09516 0.00000 0.00000 -0.00000 0.00000 2.09516 A67 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A68 2.09352 0.00000 -0.00000 0.00000 0.00000 2.09352 A69 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A70 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A71 2.08018 -0.00000 -0.00000 0.00000 -0.00000 2.08018 A72 2.09588 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A73 3.14181 0.00000 -0.00000 0.00000 0.00000 3.14181 A74 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D1 -0.00669 0.00000 -0.00000 0.00000 0.00000 -0.00669 D2 3.08657 0.00000 0.00000 0.00000 0.00000 3.08657 D3 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D4 3.13753 -0.00000 0.00001 0.00000 0.00001 3.13753 D5 -2.91184 0.00000 -0.00001 0.00002 0.00001 -2.91183 D6 -0.81135 -0.00000 -0.00001 0.00002 0.00001 -0.81135 D7 1.28322 0.00000 -0.00001 0.00002 0.00001 1.28322 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D10 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D11 3.13763 0.00000 -0.00000 0.00000 0.00000 3.13763 D12 -0.00316 -0.00000 -0.00000 0.00000 -0.00000 -0.00316 D13 -3.12089 -0.00000 -0.00000 0.00001 0.00000 -3.12089 D14 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D15 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D16 0.00479 0.00000 0.00000 -0.00000 -0.00000 0.00479 D17 -3.13689 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D18 3.11994 -0.00000 0.00001 -0.00001 -0.00000 3.11993 D19 -0.02175 -0.00000 0.00000 -0.00001 -0.00000 -0.02175 D20 1.78943 0.00000 0.00001 -0.00001 0.00000 1.78943 D21 -0.32660 0.00000 0.00001 -0.00001 0.00000 -0.32659 D22 -2.40155 -0.00000 0.00001 -0.00001 0.00000 -2.40155 D23 -1.32306 0.00000 0.00001 -0.00000 0.00001 -1.32306 D24 2.84410 0.00000 0.00001 -0.00000 0.00001 2.84411 D25 0.76915 0.00000 0.00001 -0.00000 0.00001 0.76915 D26 0.01021 -0.00000 -0.00000 -0.00000 -0.00000 0.01021 D27 -3.08515 -0.00000 -0.00000 -0.00000 -0.00000 -3.08515 D28 -0.00921 -0.00000 0.00000 0.00000 0.00000 -0.00921 D29 3.14060 0.00000 -0.00000 0.00000 0.00000 3.14060 D30 1.12981 0.00000 0.00002 -0.00002 -0.00001 1.12980 D31 -0.98237 0.00000 0.00002 -0.00002 -0.00001 -0.98238 D32 -3.04527 0.00000 0.00002 -0.00002 -0.00001 -3.04528 D33 -3.06111 0.00000 0.00001 -0.00002 -0.00001 -3.06111 D34 1.10990 0.00000 0.00001 -0.00002 -0.00001 1.10989 D35 -0.95300 -0.00000 0.00001 -0.00002 -0.00000 -0.95301 D36 -0.97421 -0.00000 0.00001 -0.00002 -0.00001 -0.97421 D37 -3.08639 -0.00000 0.00001 -0.00002 -0.00001 -3.08639 D38 1.13389 -0.00000 0.00001 -0.00002 -0.00000 1.13389 D39 -0.03798 0.00000 0.00000 -0.00000 0.00000 -0.03798 D40 -3.12871 0.00000 0.00000 -0.00000 0.00000 -3.12871 D41 2.00016 -0.00000 -0.00000 0.00000 0.00000 2.00016 D42 -1.09056 -0.00000 0.00000 -0.00000 0.00000 -1.09056 D43 -2.18427 0.00000 0.00000 -0.00000 0.00000 -2.18427 D44 1.00819 0.00000 0.00000 -0.00000 0.00000 1.00819 D45 0.12626 -0.00000 0.00001 -0.00002 -0.00001 0.12625 D46 -3.01604 -0.00000 0.00001 -0.00001 -0.00000 -3.01605 D47 -1.90582 -0.00000 0.00001 -0.00002 -0.00001 -1.90583 D48 1.23506 -0.00000 0.00001 -0.00001 -0.00001 1.23505 D49 2.27163 0.00000 0.00001 -0.00002 -0.00001 2.27162 D50 -0.87067 0.00000 0.00001 -0.00001 -0.00000 -0.87068 D51 -3.11197 0.00000 0.00000 0.00000 0.00000 -3.11197 D52 -0.02279 0.00000 0.00000 -0.00001 -0.00000 -0.02279 D53 -0.01918 0.00000 -0.00000 0.00000 0.00000 -0.01918 D54 3.07001 -0.00000 0.00000 -0.00001 -0.00000 3.07000 D55 0.04906 -0.00000 -0.00000 0.00000 -0.00000 0.04906 D56 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D57 -3.04281 -0.00000 -0.00000 0.00000 -0.00000 -3.04282 D58 0.05922 -0.00000 0.00000 -0.00000 -0.00000 0.05922 D59 -3.14035 0.00000 -0.00000 0.00000 0.00000 -3.14035 D60 -0.04660 0.00000 -0.00000 0.00000 0.00000 -0.04660 D61 0.05174 0.00000 -0.00000 0.00001 0.00000 0.05175 D62 -3.13769 0.00000 -0.00000 0.00001 0.00000 -3.13769 D63 -3.11554 -0.00000 0.00000 -0.00000 -0.00000 -3.11554 D64 0.07476 -0.00000 0.00000 -0.00000 -0.00000 0.07475 D65 0.07457 -0.00000 0.00000 -0.00000 -0.00000 0.07457 D66 -3.01832 -0.00000 0.00000 -0.00000 -0.00000 -3.01832 D67 -0.03479 -0.00000 -0.00000 0.00000 0.00000 -0.03479 D68 3.05576 0.00000 -0.00000 0.00000 0.00000 3.05576 D69 3.06940 0.00000 0.00000 -0.00000 0.00000 3.06940 D70 -0.03178 0.00000 -0.00000 0.00000 0.00000 -0.03178 D71 0.06544 0.00000 -0.00000 0.00001 0.00001 0.06545 D72 -3.12878 0.00000 0.00000 0.00001 0.00001 -3.12877 D73 -3.07545 -0.00000 -0.00000 0.00000 0.00000 -3.07545 D74 0.01351 -0.00000 0.00000 0.00000 0.00000 0.01352 D75 0.00395 0.00000 -0.00000 0.00000 -0.00000 0.00395 D76 3.13684 0.00000 0.00000 -0.00000 0.00000 3.13684 D77 -3.13151 0.00000 -0.00001 -0.00000 -0.00001 -3.13152 D78 0.00138 -0.00000 -0.00000 -0.00000 -0.00001 0.00137 D79 -3.09405 -0.00000 -0.00007 -0.00001 -0.00008 -3.09414 D80 0.04774 -0.00000 -0.00007 -0.00001 -0.00008 0.04765 D81 0.05673 -0.00000 -0.00007 -0.00001 -0.00009 0.05664 D82 -3.08467 -0.00000 -0.00007 -0.00001 -0.00008 -3.08475 D83 -3.13940 0.00000 -0.00000 0.00000 -0.00000 -3.13940 D84 0.00625 -0.00000 -0.00001 -0.00000 -0.00001 0.00625 D85 0.00199 0.00000 -0.00000 -0.00000 -0.00000 0.00199 D86 -3.13553 -0.00000 -0.00001 -0.00000 -0.00001 -3.13554 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D91 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D92 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D93 3.13695 0.00000 0.00001 0.00000 0.00001 3.13696 D94 -0.00330 0.00000 0.00000 0.00000 0.00001 -0.00329 D95 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D97 3.13941 0.00000 0.00000 0.00000 0.00000 3.13942 D98 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D99 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D100 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D101 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.994668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177576 5.333197 7.729901 2 9 0 -0.351522 7.447238 1.371163 3 9 0 2.903969 10.174130 4.808375 4 8 0 2.673630 5.922395 5.014502 5 1 0 1.725274 5.726961 4.971050 6 7 0 5.255038 6.051458 1.664147 7 7 0 4.960384 8.131432 2.526350 8 7 0 4.757670 7.181054 3.483377 9 7 0 1.855193 7.719842 8.754526 10 7 0 -0.053881 9.153980 15.997963 11 6 0 5.254590 7.401274 1.461662 12 6 0 4.935110 5.953387 2.945636 13 6 0 4.379440 7.547964 4.833969 14 6 0 2.861350 7.325410 5.114713 15 6 0 1.978455 8.110916 4.079270 16 6 0 1.170140 7.414027 3.170820 17 6 0 0.427648 8.135708 2.243418 18 6 0 0.418894 9.534061 2.223158 19 6 0 1.245826 10.220204 3.101498 20 6 0 2.011568 9.506178 3.986442 21 6 0 2.505818 7.839943 6.462494 22 6 0 2.171942 7.117153 7.592752 23 6 0 1.759686 5.491864 9.364242 24 6 0 1.630523 6.841448 9.745023 25 6 0 1.271108 7.316879 11.094944 26 6 0 1.085353 6.424462 12.164493 27 6 0 0.744699 6.892160 13.427078 28 6 0 0.584163 8.271542 13.640659 29 6 0 0.769399 9.173213 12.578058 30 6 0 1.109513 8.695320 11.320274 31 6 0 0.232194 8.758338 14.941467 32 1 0 5.482970 7.857301 0.507991 33 1 0 4.821927 5.044460 3.517308 34 1 0 1.139596 6.332497 3.134213 35 1 0 -0.273015 10.036682 1.548183 36 1 0 2.505500 8.916820 6.587162 37 1 0 1.620082 4.613279 9.978024 38 1 0 1.208207 5.356775 12.023944 39 1 0 0.603894 6.196966 14.246745 40 1 0 0.645865 10.237506 12.743533 41 1 0 1.252793 9.385376 10.497698 42 1 0 4.631089 8.596611 4.970859 43 1 0 4.945345 6.938584 5.541912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162336 0.000000 3 F 5.700666 5.463387 0.000000 4 O 2.822520 4.974999 4.262957 0.000000 5 H 2.823276 4.497958 4.603596 0.969258 0.000000 6 N 6.839594 5.785116 5.692989 4.231454 4.847695 7 N 6.530780 5.478953 3.689051 4.037324 4.714231 8 N 5.301361 5.534993 3.761693 2.876071 3.677360 9 N 2.617224 7.710899 4.763987 4.229473 4.278217 10 N 9.377560 14.729048 11.618798 11.769405 11.683435 11 C 7.282566 5.607031 4.941116 4.633692 5.251209 12 C 5.556782 5.714809 5.040833 3.065201 3.802186 13 C 4.259087 5.863717 3.012377 2.363230 3.221714 14 C 3.357926 4.934729 2.865461 1.419061 1.966303 15 C 4.591566 3.633609 2.375925 2.479426 2.557853 16 C 5.111751 2.356974 3.647728 2.807955 2.528871 17 C 6.404515 1.357176 4.106865 4.197868 3.863402 18 C 7.145938 2.382072 3.642613 5.091126 4.873556 19 C 6.795079 3.637983 2.380124 4.916235 4.890227 20 C 5.608459 4.082048 1.384960 3.786652 3.915852 21 C 2.828045 5.851518 2.888437 2.408699 2.701545 22 C 1.789228 6.721979 4.199254 2.885570 3.000911 23 C 1.694367 8.495293 6.632415 4.465523 4.399613 24 C 2.575812 8.626531 6.090890 4.930575 4.903252 25 C 4.010011 9.859099 7.095849 6.394015 6.343199 26 C 4.695680 10.936483 8.454576 7.341462 7.255455 27 C 6.077938 12.118371 9.471844 8.685198 8.592068 28 C 6.790427 12.332702 9.327947 9.181229 9.107094 29 C 6.342973 11.394295 8.119495 8.449929 8.405767 30 C 5.033429 10.132974 6.914607 7.063876 7.035834 31 C 8.217225 13.645984 10.574612 10.608856 10.527476 32 H 8.333829 5.912234 5.523788 5.651981 6.211080 33 H 4.982158 6.094576 5.626627 2.761800 3.488328 34 H 4.816259 2.564065 4.546865 2.461083 2.020807 35 H 8.145048 2.596675 4.554226 6.133958 5.855158 36 H 3.775677 6.126083 2.214428 3.386460 3.660023 37 H 2.425519 9.273436 7.700436 5.240258 5.130414 38 H 4.402163 10.967431 8.840077 7.183291 7.081505 39 H 6.759572 12.971377 10.497190 9.465385 9.355047 40 H 7.178780 11.752072 8.250442 9.081296 9.051057 41 H 4.993604 9.466988 5.976363 6.639011 6.644628 42 H 4.927668 6.253422 2.344763 3.314360 4.083951 43 H 3.876223 6.760968 3.895388 2.543912 3.487516 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038403 6.971498 6.041496 0.000000 10 N 15.597069 14.410858 13.552060 7.626841 0.000000 11 C 1.364920 1.324102 2.093503 8.052530 15.574205 12 C 1.324457 2.218179 1.351967 6.808043 14.335169 13 C 3.613029 2.450110 1.449752 4.666061 12.118927 14 C 4.388520 3.428592 2.505619 3.796863 11.414350 15 C 4.561819 3.362125 2.990613 4.693202 12.135634 16 C 4.562133 3.911006 3.608648 5.633878 13.002356 17 C 5.289929 4.541560 4.604123 6.678724 13.800589 18 C 5.985759 4.762817 5.094092 6.929149 13.788155 19 C 5.959715 4.300198 4.659968 6.211269 13.005571 20 C 5.277144 3.566134 3.633228 5.094121 12.192898 21 C 5.812145 4.647912 3.792111 2.385613 9.960117 22 C 6.766798 5.871338 4.855619 1.346582 8.930315 23 C 8.474792 7.998035 6.813652 2.311874 7.791429 24 C 8.891668 8.053650 7.007324 1.342810 6.876356 25 C 10.315664 9.364564 8.373202 2.445627 5.400938 26 C 11.304100 10.527270 9.456221 3.728074 4.841861 27 C 12.626025 11.753028 10.726816 4.873500 3.516107 28 C 13.045410 11.945661 11.035294 5.078798 2.596666 29 C 12.205727 10.940132 10.128584 4.232095 3.517657 30 C 10.835875 9.616667 8.776047 2.844409 4.841965 31 C 14.451415 13.299772 12.419967 6.480034 1.163853 32 H 2.156321 2.102859 3.136286 9.010271 16.500828 33 H 2.153099 3.245083 2.137829 6.586929 14.015292 34 H 4.379149 4.266625 3.732616 5.833071 13.223510 35 H 6.815778 5.654667 6.099785 7.863103 14.478374 36 H 6.325057 4.809728 4.209351 2.559906 9.755504 37 H 9.187047 8.891708 7.656264 3.347083 7.723975 38 H 11.143825 10.582147 9.426981 4.085556 5.639544 39 H 13.415516 12.652621 11.578962 5.835184 3.499052 40 H 12.709063 11.288997 10.582973 4.869629 3.500712 41 H 10.254980 8.880372 8.145176 2.485063 5.658079 42 H 4.219178 2.510070 2.057286 4.773935 11.994025 43 H 3.989984 3.242951 2.081245 4.525515 11.799544 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487099 2.533228 0.000000 14 C 4.367852 3.299670 1.559790 0.000000 15 C 4.253060 3.831692 2.578994 1.571198 0.000000 16 C 4.427653 4.044648 3.617127 2.578131 1.401539 17 C 4.944684 5.056960 4.761623 3.850172 2.403325 18 C 5.339720 5.808563 5.142649 4.382330 2.811179 19 C 5.167747 5.642768 4.467869 3.878502 2.437597 20 C 4.617609 4.717276 3.187431 2.598244 1.398738 21 C 5.723329 4.672134 2.499561 1.485820 2.455869 22 C 6.868312 5.530383 3.559428 2.580569 3.656441 23 C 8.849349 7.175990 5.622636 4.757526 5.902391 24 C 9.058771 7.611873 5.672227 4.815489 5.816645 25 C 10.424747 9.038542 6.993921 6.188061 7.095809 26 C 11.527674 10.001493 8.114792 7.325658 8.307381 27 C 12.797245 11.327024 9.353232 8.588558 9.507315 28 C 13.072805 11.776591 9.616938 8.875388 9.663851 29 C 12.117382 10.977430 8.697398 7.968196 8.649837 30 C 10.772578 9.606662 7.353978 6.592009 7.316333 31 C 14.448918 13.186551 10.992096 10.272821 11.020703 32 H 1.081483 3.141202 4.475215 5.327071 5.009988 33 H 3.157127 1.079707 2.863027 3.405628 4.219513 34 H 4.568685 3.819059 3.855272 2.805832 2.181650 35 H 6.124318 6.763929 6.215741 5.467666 3.896678 36 H 6.010417 5.286364 2.908454 2.197116 2.686406 37 H 9.670108 7.889220 6.533585 5.705103 6.867110 38 H 11.494128 9.831654 8.158049 7.371966 8.443720 39 H 13.657879 12.105115 10.231338 9.474360 10.436961 40 H 12.512600 11.521722 9.150651 8.460944 9.020401 41 H 10.079731 9.075883 6.725313 5.983932 6.583847 42 H 3.759261 3.343738 1.087072 2.183718 2.840299 43 H 4.118028 2.776935 1.092143 2.162214 3.509433 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440693 1.398527 0.000000 19 C 2.808053 2.398091 1.387836 0.000000 20 C 2.397986 2.724908 2.376249 1.370882 0.000000 21 C 3.577786 4.712416 5.019687 4.306914 3.025137 22 C 4.543701 5.717989 6.143872 5.536965 4.328815 23 C 6.511586 7.711704 8.314575 7.864046 6.715571 24 C 6.615130 7.706887 8.080635 7.463271 6.356669 25 C 7.925362 8.929245 9.184266 8.504417 7.474765 26 C 9.048346 10.089037 10.437620 9.827069 8.788365 27 C 10.278335 11.257051 11.515799 10.860231 9.877432 28 C 10.521228 11.399125 11.488281 10.738203 9.836957 29 C 9.578697 10.392208 10.367112 9.546117 8.687331 30 C 8.249787 9.119618 9.161766 8.360152 7.433458 31 C 11.884235 12.714808 12.743312 11.972860 11.123759 32 H 5.087991 5.352149 5.603409 5.501179 5.183536 33 H 4.366973 5.521621 6.420128 6.304738 5.293877 34 H 1.082580 2.133531 3.405796 3.889295 3.399835 35 H 3.404992 2.141958 1.089476 2.180217 3.383173 36 H 3.963958 4.878085 4.876416 3.928796 2.712021 37 H 7.374596 8.582164 9.262554 8.880557 7.745501 38 H 9.089088 10.197570 10.683077 10.161909 9.080990 39 H 11.156969 12.160166 12.479465 11.866551 10.872269 40 H 9.994185 10.710630 10.546309 9.660698 8.893067 41 H 7.587897 8.389021 8.317782 7.443169 6.556431 42 H 4.076373 5.031927 5.115786 4.194111 2.942496 43 H 4.483335 5.720381 6.183800 5.514625 4.197508 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806617 2.439200 0.000000 24 C 3.540923 2.236385 1.408210 0.000000 25 C 4.822624 3.621704 2.562169 1.475635 0.000000 26 C 6.044344 4.749874 3.027518 2.514939 1.405293 27 C 7.246052 6.010574 4.415616 3.787451 2.428239 28 C 7.443460 6.358525 5.234139 4.279722 2.804273 29 C 6.495605 5.572053 4.986141 3.768918 2.428439 30 C 5.126341 4.184947 3.809319 2.487912 1.406053 31 C 8.826427 7.775585 6.641425 5.712514 4.237085 32 H 6.657314 7.855225 9.894004 10.059626 11.406814 33 H 4.674741 5.284669 6.615447 7.224865 8.671376 34 H 3.900821 4.643274 6.316996 6.648523 8.022440 35 H 6.057889 7.144108 9.267040 9.001176 10.046008 36 H 1.084069 2.088366 4.471995 3.878768 4.940003 37 H 4.853333 3.501922 1.080801 2.240343 2.945971 38 H 6.227330 4.864481 2.719631 2.752469 2.170024 39 H 8.179930 6.897908 5.066740 4.662061 3.410752 40 H 6.975614 6.212572 5.931384 4.636142 3.411574 41 H 4.499034 3.798471 4.086697 2.679695 2.153072 42 H 2.704496 3.887226 6.098051 5.905645 7.101521 43 H 2.758842 3.453924 5.181855 5.353842 6.669279 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457368 1.432813 2.458946 3.726486 32 H 12.540578 13.794402 14.022727 13.024434 11.693368 33 H 9.520514 10.873883 11.439185 10.750198 9.380676 34 H 9.030911 10.315631 10.698309 9.868785 8.520296 35 H 11.295987 12.330122 12.250651 11.112621 9.960141 36 H 6.271785 7.347389 7.338920 6.242645 4.939655 37 H 2.889111 4.225585 5.279291 5.317597 4.327282 38 H 1.083883 2.130970 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400867 2.146294 1.083208 42 H 8.308962 9.461333 9.573334 8.550707 7.261289 43 H 7.682605 8.934395 9.294428 8.481711 7.154662 31 32 33 34 35 31 C 0.000000 32 H 15.385309 0.000000 33 H 12.859625 4.171935 0.000000 34 H 12.087983 5.299714 3.919868 0.000000 35 H 13.463635 6.242040 7.399876 4.269889 0.000000 36 H 8.659530 6.851585 5.457564 4.524077 5.862213 37 H 6.613888 10.729730 7.223475 7.072788 10.200948 38 H 4.586412 12.535685 9.247668 8.943381 11.568799 39 H 2.679819 14.673630 11.586237 11.126262 13.295332 40 H 2.681413 13.370544 11.381144 10.384214 11.234791 41 H 4.602378 10.955531 8.961480 7.972064 9.101984 42 H 10.899058 4.603202 3.842786 4.548627 6.151321 43 H 10.671313 5.145235 2.775241 4.544016 7.264941 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626876 2.215449 0.000000 39 H 8.347629 4.665048 2.451929 0.000000 40 H 6.565315 6.342639 4.965437 4.311307 0.000000 41 H 4.132930 4.814341 4.308252 4.964109 2.477551 42 H 2.689443 7.071408 8.482846 10.393202 8.887576 43 H 3.310409 6.011947 7.647552 9.755629 9.012866 41 42 43 41 H 0.000000 42 H 6.525411 0.000000 43 H 6.646920 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099213 0.0578095 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6844286497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000076 -0.000042 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2181 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3018 858. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000832 -0.000000080 -0.000000310 2 9 -0.000000666 0.000001870 0.000000210 3 9 0.000000930 0.000000149 0.000000590 4 8 -0.000001425 0.000000312 -0.000000094 5 1 -0.000000494 0.000000526 -0.000000294 6 7 -0.000001088 -0.000000291 -0.000000411 7 7 -0.000000410 -0.000000504 -0.000000087 8 7 -0.000000502 -0.000000372 -0.000000031 9 7 0.000000160 -0.000000062 0.000000411 10 7 0.000001518 -0.000000420 0.000000744 11 6 -0.000000493 -0.000000607 -0.000000633 12 6 -0.000001330 -0.000000657 -0.000000795 13 6 0.000000062 -0.000000745 -0.000000519 14 6 -0.000000065 -0.000000417 -0.000000021 15 6 -0.000000420 0.000000917 -0.000000336 16 6 -0.000000406 0.000001101 0.000000075 17 6 -0.000000297 0.000001143 0.000000173 18 6 0.000000291 0.000001898 0.000000705 19 6 0.000000933 0.000000832 0.000000687 20 6 0.000000366 0.000000198 -0.000000091 21 6 -0.000000078 0.000000097 0.000000404 22 6 -0.000000027 -0.000000421 -0.000000611 23 6 -0.000000748 -0.000000166 -0.000000102 24 6 0.000000157 -0.000000198 -0.000000614 25 6 0.000000242 -0.000000396 0.000000343 26 6 0.000000086 -0.000000484 -0.000000170 27 6 0.000000368 -0.000000617 0.000000229 28 6 0.000000913 -0.000000248 0.000000520 29 6 0.000001216 -0.000000158 0.000000342 30 6 0.000000928 -0.000000238 0.000000278 31 6 0.000001438 -0.000000679 -0.000000106 32 1 -0.000000567 -0.000000308 -0.000000211 33 1 -0.000001393 -0.000000491 -0.000000658 34 1 -0.000000830 0.000001090 0.000000102 35 1 0.000000553 0.000001774 0.000000601 36 1 0.000000540 -0.000000170 0.000000055 37 1 -0.000000912 -0.000000206 -0.000000480 38 1 -0.000000418 -0.000000293 -0.000000214 39 1 0.000000184 -0.000000441 -0.000000139 40 1 0.000001716 -0.000000371 0.000000541 41 1 0.000001107 -0.000000222 0.000000378 42 1 0.000000143 -0.000000851 -0.000000094 43 1 -0.000000447 -0.000000791 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000102 Search for a local minimum. Step number 25 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= 1.86D-11 DEPred=-2.99D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00315 0.00479 0.00679 0.00955 Eigenvalues --- 0.01182 0.01484 0.01499 0.01609 0.01734 Eigenvalues --- 0.01755 0.01769 0.01947 0.02015 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02101 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02166 0.02241 Eigenvalues --- 0.02280 0.02303 0.02352 0.02418 0.02448 Eigenvalues --- 0.02481 0.03825 0.04732 0.04849 0.05494 Eigenvalues --- 0.05642 0.06459 0.06631 0.07234 0.07573 Eigenvalues --- 0.07766 0.08247 0.09461 0.11714 0.12887 Eigenvalues --- 0.15000 0.15765 0.15845 0.15978 0.15998 Eigenvalues --- 0.16002 0.16005 0.16015 0.16098 0.16119 Eigenvalues --- 0.16249 0.17388 0.19338 0.19937 0.22035 Eigenvalues --- 0.22608 0.22887 0.23069 0.23696 0.23805 Eigenvalues --- 0.23945 0.24075 0.24332 0.24894 0.24997 Eigenvalues --- 0.25044 0.25258 0.25314 0.25778 0.25873 Eigenvalues --- 0.26598 0.28103 0.31225 0.33016 0.33578 Eigenvalues --- 0.34435 0.34692 0.35024 0.35168 0.35287 Eigenvalues --- 0.35381 0.35399 0.35517 0.35572 0.35766 Eigenvalues --- 0.35922 0.35967 0.36362 0.37134 0.38887 Eigenvalues --- 0.39065 0.39631 0.40821 0.41281 0.41902 Eigenvalues --- 0.42423 0.43523 0.44709 0.44746 0.45200 Eigenvalues --- 0.45807 0.45998 0.46114 0.46145 0.47836 Eigenvalues --- 0.48097 0.49280 0.50478 0.50626 0.51020 Eigenvalues --- 0.52462 0.53046 0.53905 0.54905 0.57347 Eigenvalues --- 0.58713 0.64855 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.02002541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62848 0.37152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 -0.00000 0.00000 -0.00000 -0.00000 3.38115 R2 3.20189 0.00000 -0.00000 0.00000 0.00000 3.20189 R3 2.56469 0.00000 -0.00000 0.00000 0.00000 2.56469 R4 2.61720 0.00000 0.00000 -0.00000 0.00000 2.61720 R5 1.83163 -0.00000 0.00000 -0.00000 -0.00000 1.83163 R6 2.68164 -0.00000 0.00000 -0.00000 -0.00000 2.68164 R7 2.57932 -0.00000 0.00000 -0.00000 -0.00000 2.57932 R8 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R9 2.57739 -0.00000 0.00000 -0.00000 -0.00000 2.57739 R10 2.50219 0.00000 -0.00000 0.00000 0.00000 2.50219 R11 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R12 2.73963 -0.00000 0.00000 -0.00000 -0.00000 2.73963 R13 2.54467 0.00000 -0.00000 0.00000 0.00000 2.54467 R14 2.53754 -0.00000 -0.00000 -0.00000 -0.00000 2.53754 R15 2.19936 0.00000 -0.00000 0.00000 0.00000 2.19936 R16 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94758 0.00000 -0.00000 0.00000 0.00000 2.94758 R19 2.05427 -0.00000 0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R21 2.96913 0.00000 -0.00000 0.00000 0.00000 2.96913 R22 2.80779 0.00000 0.00000 -0.00000 0.00000 2.80779 R23 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R24 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R25 2.62678 -0.00000 0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R28 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 R29 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R30 2.59059 -0.00000 -0.00000 0.00000 -0.00000 2.59059 R31 2.61260 -0.00000 -0.00000 -0.00000 -0.00000 2.61260 R32 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R33 2.66113 -0.00000 -0.00000 -0.00000 -0.00000 2.66113 R34 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R35 2.78855 0.00000 -0.00000 0.00000 0.00000 2.78855 R36 2.65562 0.00000 -0.00000 0.00000 0.00000 2.65562 R37 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R38 2.62455 0.00000 0.00000 -0.00000 0.00000 2.62455 R39 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R40 2.65510 0.00000 -0.00000 0.00000 0.00000 2.65511 R41 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R42 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R43 2.70762 -0.00000 0.00000 -0.00000 -0.00000 2.70762 R44 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 R45 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 0.00000 -0.00000 0.00000 2.04697 A1 1.55059 0.00000 -0.00000 0.00000 -0.00000 1.55059 A2 1.90917 0.00000 -0.00000 0.00000 0.00000 1.90917 A3 1.78921 0.00000 -0.00000 0.00000 0.00000 1.78921 A4 1.78543 0.00000 0.00000 -0.00000 -0.00000 1.78543 A5 1.91149 -0.00000 -0.00000 0.00000 0.00000 1.91149 A6 2.11311 -0.00000 0.00000 -0.00000 -0.00000 2.11311 A7 2.25829 0.00000 0.00000 0.00000 0.00000 2.25829 A8 1.96381 -0.00000 -0.00000 -0.00000 -0.00000 1.96381 A9 2.01100 -0.00000 -0.00000 0.00000 0.00000 2.01100 A10 2.15047 0.00000 -0.00000 0.00000 0.00000 2.15047 A11 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21423 0.00000 0.00000 -0.00000 0.00000 2.21423 A14 2.14132 -0.00000 -0.00000 0.00000 0.00000 2.14132 A15 1.96653 -0.00000 0.00000 -0.00000 -0.00000 1.96653 A16 1.87660 -0.00000 -0.00000 -0.00000 -0.00000 1.87660 A17 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A18 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A19 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91417 -0.00000 -0.00000 0.00000 -0.00000 1.91417 A21 1.83082 0.00000 -0.00000 0.00000 0.00000 1.83082 A22 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.95496 -0.00000 -0.00000 -0.00000 -0.00000 1.95496 A24 1.93580 -0.00000 0.00000 -0.00000 -0.00000 1.93580 A25 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A26 1.86524 0.00000 0.00000 0.00000 0.00000 1.86524 A27 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A28 2.12837 -0.00000 0.00000 -0.00000 -0.00000 2.12837 A29 2.05628 0.00000 -0.00000 0.00000 0.00000 2.05628 A30 2.07415 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A31 2.13523 -0.00000 -0.00000 -0.00000 -0.00000 2.13523 A32 2.07265 0.00000 -0.00000 0.00000 0.00000 2.07265 A33 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 A34 2.08784 0.00000 0.00000 0.00000 0.00000 2.08784 A35 2.13191 -0.00000 -0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 0.00000 0.00000 -0.00000 0.00000 2.07309 A37 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 A38 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A39 2.07586 -0.00000 -0.00000 0.00000 0.00000 2.07586 A40 2.04537 -0.00000 -0.00000 0.00000 0.00000 2.04537 A41 2.08497 0.00000 -0.00000 0.00000 0.00000 2.08498 A42 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A43 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A44 2.03575 -0.00000 -0.00000 0.00000 0.00000 2.03575 A45 2.01003 0.00000 0.00000 0.00000 0.00000 2.01003 A46 1.96152 -0.00000 -0.00000 0.00000 0.00000 1.96152 A47 2.19342 0.00000 -0.00000 0.00000 0.00000 2.19342 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.95324 -0.00000 0.00000 -0.00000 -0.00000 1.95324 A50 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A51 2.23148 0.00000 -0.00000 0.00000 -0.00000 2.23148 A52 1.99557 0.00000 -0.00000 0.00000 0.00000 1.99557 A53 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A54 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 A55 2.12215 0.00000 -0.00000 0.00000 -0.00000 2.12215 A56 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A57 2.07763 0.00000 0.00000 -0.00000 0.00000 2.07763 A58 2.10652 -0.00000 -0.00000 0.00000 -0.00000 2.10652 A59 2.10816 0.00000 -0.00000 -0.00000 -0.00000 2.10816 A60 2.06849 -0.00000 0.00000 -0.00000 0.00000 2.06849 A61 2.09073 -0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A63 2.09422 0.00000 -0.00000 -0.00000 -0.00000 2.09422 A64 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A65 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A66 2.09516 0.00000 -0.00000 0.00000 0.00000 2.09516 A67 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 0.00000 -0.00000 0.00000 0.00000 2.09352 A69 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A70 2.10713 0.00000 -0.00000 0.00000 -0.00000 2.10713 A71 2.08018 -0.00000 0.00000 -0.00000 -0.00000 2.08018 A72 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A73 3.14181 -0.00000 -0.00000 0.00000 -0.00000 3.14181 A74 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D1 -0.00669 0.00000 -0.00000 0.00000 0.00000 -0.00669 D2 3.08657 -0.00000 -0.00000 0.00000 -0.00000 3.08657 D3 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D4 3.13753 0.00000 -0.00000 -0.00000 -0.00000 3.13753 D5 -2.91183 0.00000 -0.00000 0.00000 0.00000 -2.91183 D6 -0.81135 -0.00000 -0.00000 0.00000 0.00000 -0.81134 D7 1.28322 -0.00000 -0.00000 0.00000 0.00000 1.28322 D8 0.00212 0.00000 0.00000 -0.00000 0.00000 0.00212 D9 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D10 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D11 3.13763 0.00000 -0.00000 0.00000 0.00000 3.13763 D12 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 D13 -3.12089 -0.00000 -0.00000 -0.00000 -0.00000 -3.12089 D14 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D15 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D16 0.00479 0.00000 0.00000 0.00000 0.00000 0.00479 D17 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D18 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D19 -0.02175 -0.00000 0.00000 -0.00000 -0.00000 -0.02175 D20 1.78943 -0.00000 -0.00000 0.00000 0.00000 1.78943 D21 -0.32659 0.00000 -0.00000 0.00000 0.00000 -0.32659 D22 -2.40155 0.00000 -0.00000 0.00000 0.00000 -2.40154 D23 -1.32306 -0.00000 -0.00000 0.00000 0.00000 -1.32305 D24 2.84411 0.00000 -0.00000 0.00001 0.00000 2.84411 D25 0.76915 0.00000 -0.00000 0.00001 0.00000 0.76915 D26 0.01021 0.00000 0.00000 -0.00000 0.00000 0.01021 D27 -3.08515 0.00000 0.00000 -0.00000 0.00000 -3.08515 D28 -0.00921 -0.00000 -0.00000 -0.00000 -0.00000 -0.00921 D29 3.14060 -0.00000 -0.00000 0.00000 0.00000 3.14060 D30 1.12980 0.00000 0.00000 0.00001 0.00001 1.12981 D31 -0.98238 0.00000 0.00000 0.00001 0.00001 -0.98237 D32 -3.04528 0.00000 0.00000 0.00001 0.00001 -3.04527 D33 -3.06111 0.00000 0.00000 0.00001 0.00001 -3.06110 D34 1.10989 0.00000 0.00000 0.00001 0.00001 1.10990 D35 -0.95301 0.00000 0.00000 0.00001 0.00001 -0.95300 D36 -0.97421 0.00000 0.00000 0.00001 0.00001 -0.97421 D37 -3.08639 -0.00000 0.00000 0.00001 0.00001 -3.08639 D38 1.13389 -0.00000 0.00000 0.00001 0.00001 1.13390 D39 -0.03798 -0.00000 -0.00000 0.00000 0.00000 -0.03798 D40 -3.12871 -0.00000 -0.00000 0.00000 0.00000 -3.12870 D41 2.00016 -0.00000 -0.00000 0.00000 0.00000 2.00016 D42 -1.09056 0.00000 -0.00000 0.00000 0.00000 -1.09056 D43 -2.18427 0.00000 -0.00000 0.00000 0.00000 -2.18427 D44 1.00819 0.00000 -0.00000 0.00000 0.00000 1.00819 D45 0.12625 0.00000 0.00000 -0.00000 0.00000 0.12625 D46 -3.01605 0.00000 0.00000 -0.00000 0.00000 -3.01605 D47 -1.90583 -0.00000 0.00000 -0.00000 0.00000 -1.90583 D48 1.23505 -0.00000 0.00000 -0.00000 -0.00000 1.23505 D49 2.27162 0.00000 0.00000 -0.00000 0.00000 2.27162 D50 -0.87068 0.00000 0.00000 -0.00000 0.00000 -0.87068 D51 -3.11197 0.00000 -0.00000 0.00000 0.00000 -3.11197 D52 -0.02279 0.00000 0.00000 0.00000 0.00000 -0.02279 D53 -0.01918 0.00000 -0.00000 0.00000 -0.00000 -0.01918 D54 3.07000 0.00000 0.00000 -0.00000 0.00000 3.07000 D55 0.04906 -0.00000 0.00000 -0.00001 -0.00001 0.04905 D56 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D57 -3.04282 -0.00000 0.00000 -0.00000 -0.00000 -3.04282 D58 0.05922 0.00000 0.00000 -0.00000 -0.00000 0.05922 D59 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D60 -0.04660 -0.00000 -0.00000 0.00000 0.00000 -0.04660 D61 0.05175 -0.00000 -0.00000 0.00000 -0.00000 0.05175 D62 -3.13769 -0.00000 -0.00000 0.00000 0.00000 -3.13769 D63 -3.11554 0.00000 0.00000 0.00000 0.00000 -3.11554 D64 0.07475 -0.00000 0.00000 -0.00000 -0.00000 0.07475 D65 0.07457 0.00000 0.00000 -0.00000 -0.00000 0.07457 D66 -3.01832 -0.00000 0.00000 -0.00000 -0.00000 -3.01833 D67 -0.03479 -0.00000 -0.00000 -0.00000 -0.00000 -0.03479 D68 3.05576 0.00000 -0.00000 0.00000 0.00000 3.05576 D69 3.06940 0.00000 -0.00000 0.00000 0.00000 3.06940 D70 -0.03178 0.00000 -0.00000 0.00000 0.00000 -0.03178 D71 0.06545 0.00000 -0.00000 0.00000 -0.00000 0.06544 D72 -3.12877 0.00000 -0.00000 0.00000 -0.00000 -3.12878 D73 -3.07545 0.00000 -0.00000 -0.00000 -0.00000 -3.07545 D74 0.01352 -0.00000 -0.00000 -0.00000 -0.00000 0.01352 D75 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D76 3.13684 0.00000 -0.00000 0.00000 0.00000 3.13684 D77 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D78 0.00137 -0.00000 0.00000 -0.00000 0.00000 0.00137 D79 -3.09414 0.00000 0.00003 -0.00000 0.00003 -3.09411 D80 0.04765 0.00000 0.00003 -0.00000 0.00003 0.04768 D81 0.05664 0.00000 0.00003 0.00000 0.00003 0.05667 D82 -3.08475 0.00000 0.00003 0.00000 0.00003 -3.08472 D83 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D84 0.00625 0.00000 0.00000 -0.00000 0.00000 0.00625 D85 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D86 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D87 3.13956 -0.00000 -0.00000 0.00000 -0.00000 3.13956 D88 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D89 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D90 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D91 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D92 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D93 3.13696 0.00000 -0.00000 0.00000 -0.00000 3.13696 D94 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D95 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D96 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D97 3.13942 0.00000 -0.00000 0.00000 -0.00000 3.13942 D98 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D99 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D100 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D101 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D105 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D106 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.114371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177561 5.333195 7.729901 2 9 0 -0.351516 7.447245 1.371158 3 9 0 2.903981 10.174124 4.808376 4 8 0 2.673622 5.922390 5.014505 5 1 0 1.725265 5.726961 4.971050 6 7 0 5.255028 6.051467 1.664138 7 7 0 4.960387 8.131436 2.526360 8 7 0 4.757666 7.181051 3.483378 9 7 0 1.855192 7.719842 8.754527 10 7 0 -0.053874 9.153982 15.997966 11 6 0 5.254589 7.401286 1.461666 12 6 0 4.935097 5.953388 2.945626 13 6 0 4.379439 7.547952 4.833973 14 6 0 2.861347 7.325405 5.114715 15 6 0 1.978459 8.110915 4.079270 16 6 0 1.170141 7.414028 3.170820 17 6 0 0.427656 8.135712 2.243414 18 6 0 0.418911 9.534065 2.223151 19 6 0 1.245846 10.220204 3.101491 20 6 0 2.011581 9.506175 3.986439 21 6 0 2.505816 7.839940 6.462495 22 6 0 2.171936 7.117151 7.592753 23 6 0 1.759671 5.491864 9.364243 24 6 0 1.630518 6.841449 9.745024 25 6 0 1.271106 7.316879 11.094945 26 6 0 1.085383 6.424465 12.164502 27 6 0 0.744732 6.892164 13.427088 28 6 0 0.584166 8.271544 13.640662 29 6 0 0.769370 9.173212 12.578052 30 6 0 1.109482 8.695318 11.320269 31 6 0 0.232199 8.758340 14.941470 32 1 0 5.482974 7.857320 0.507999 33 1 0 4.821907 5.044456 3.517289 34 1 0 1.139591 6.332498 3.134215 35 1 0 -0.272991 10.036690 1.548171 36 1 0 2.505503 8.916817 6.587163 37 1 0 1.620060 4.613279 9.978024 38 1 0 1.208263 5.356781 12.023959 39 1 0 0.603952 6.196972 14.246761 40 1 0 0.645813 10.237503 12.743522 41 1 0 1.252737 9.385372 10.497686 42 1 0 4.631094 8.596596 4.970870 43 1 0 4.945340 6.938564 5.541912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162336 0.000000 3 F 5.700665 5.463387 0.000000 4 O 2.822518 4.974999 4.262956 0.000000 5 H 2.823275 4.497958 4.603596 0.969258 0.000000 6 N 6.839605 5.785099 5.692974 4.231463 4.847701 7 N 6.530782 5.478953 3.689035 4.037332 4.714237 8 N 5.301365 5.534986 3.761683 2.876076 3.677364 9 N 2.617224 7.710902 4.763987 4.229471 4.278218 10 N 9.377559 14.729055 11.618801 11.769403 11.683437 11 C 7.282573 5.607024 4.941099 4.633701 5.251216 12 C 5.556792 5.714791 5.040822 3.065207 3.802188 13 C 4.259086 5.863716 3.012376 2.363230 3.221713 14 C 3.357925 4.934729 2.865461 1.419060 1.966302 15 C 4.591566 3.633608 2.375925 2.479426 2.557854 16 C 5.111749 2.356974 3.647728 2.807955 2.528871 17 C 6.404515 1.357176 4.106865 4.197868 3.863402 18 C 7.145940 2.382072 3.642614 5.091126 4.873557 19 C 6.795081 3.637983 2.380124 4.916235 4.890228 20 C 5.608460 4.082048 1.384960 3.786652 3.915852 21 C 2.828045 5.851519 2.888436 2.408699 2.701545 22 C 1.789228 6.721980 4.199254 2.885569 3.000911 23 C 1.694367 8.495295 6.632415 4.465521 4.399613 24 C 2.575812 8.626534 6.090889 4.930573 4.903253 25 C 4.010011 9.859105 7.095850 6.394014 6.343201 26 C 4.695680 10.936500 8.454574 7.341461 7.255461 27 C 6.077938 12.118389 9.471844 8.685197 8.592073 28 C 6.790427 12.332709 9.327949 9.181228 9.107095 29 C 6.342972 11.394289 8.119499 8.449927 8.405763 30 C 5.033428 10.132966 6.914610 7.063874 7.035830 31 C 8.217224 13.645991 10.574614 10.608855 10.527477 32 H 8.333836 5.912231 5.523769 5.651991 6.211089 33 H 4.982172 6.094554 5.626619 2.761803 3.488328 34 H 4.816256 2.564066 4.546864 2.461082 2.020805 35 H 8.145050 2.596675 4.554226 6.133959 5.855159 36 H 3.775677 6.126084 2.214428 3.386459 3.660023 37 H 2.425519 9.273436 7.700436 5.240257 5.130413 38 H 4.402162 10.967458 8.840073 7.183289 7.081515 39 H 6.759572 12.971402 10.497189 9.465383 9.355055 40 H 7.178780 11.752058 8.250447 9.081295 9.051051 41 H 4.993603 9.466968 5.976369 6.639009 6.644619 42 H 4.927663 6.253426 2.344764 3.314359 4.083950 43 H 3.876224 6.760964 3.895391 2.543909 3.487514 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038407 6.971493 6.041496 0.000000 10 N 15.597073 14.410850 13.552059 7.626841 0.000000 11 C 1.364920 1.324102 2.093503 8.052528 15.574202 12 C 1.324457 2.218179 1.351967 6.808048 14.335175 13 C 3.613029 2.450109 1.449751 4.666060 12.118925 14 C 4.388520 3.428591 2.505618 3.796862 11.414350 15 C 4.561808 3.362120 2.990606 4.693204 12.135637 16 C 4.562122 3.911006 3.608643 5.633880 13.002359 17 C 5.289911 4.541556 4.604115 6.678728 13.800596 18 C 5.985734 4.762805 5.094079 6.929154 13.788166 19 C 5.959689 4.300180 4.659954 6.211274 13.005582 20 C 5.277124 3.566118 3.633216 5.094125 12.192906 21 C 5.812145 4.647908 3.792111 2.385612 9.960117 22 C 6.766802 5.871335 4.855620 1.346582 8.930315 23 C 8.474803 7.998035 6.813655 2.311874 7.791428 24 C 8.891674 8.053646 7.007325 1.342810 6.876356 25 C 10.315669 9.364559 8.373202 2.445627 5.400938 26 C 11.304102 10.527260 9.456215 3.728074 4.841861 27 C 12.626027 11.753018 10.726811 4.873500 3.516107 28 C 13.045414 11.945655 11.035293 5.078799 2.596666 29 C 12.205734 10.940130 10.128589 4.232096 3.517657 30 C 10.835883 9.616666 8.776053 2.844410 4.841965 31 C 14.451420 13.299765 12.419967 6.480035 1.163853 32 H 2.156321 2.102858 3.136286 9.010267 16.500821 33 H 2.153099 3.245083 2.137829 6.586938 14.015304 34 H 4.379147 4.266632 3.732616 5.833071 13.223510 35 H 6.815749 5.654652 6.099771 7.863110 14.478389 36 H 6.325053 4.809720 4.209347 2.559906 9.755505 37 H 9.187061 8.891711 7.656269 3.347083 7.723972 38 H 11.143823 10.582134 9.426970 4.085555 5.639544 39 H 13.415516 12.652608 11.578953 5.835183 3.499052 40 H 12.709072 11.288998 10.582982 4.869630 3.500713 41 H 10.254991 8.880376 8.145188 2.485065 5.658079 42 H 4.219177 2.510068 2.057285 4.773928 11.994018 43 H 3.989985 3.242950 2.081246 4.525518 11.799547 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533228 0.000000 14 C 4.367852 3.299669 1.559790 0.000000 15 C 4.253052 3.831681 2.578994 1.571198 0.000000 16 C 4.427650 4.044635 3.617126 2.578131 1.401538 17 C 4.944674 5.056942 4.761622 3.850171 2.403325 18 C 5.339699 5.808542 5.142646 4.382330 2.811178 19 C 5.167722 5.642747 4.467866 3.878502 2.437596 20 C 4.617590 4.717260 3.187429 2.598244 1.398738 21 C 5.723326 4.672136 2.499561 1.485820 2.455870 22 C 6.868312 5.530388 3.559428 2.580568 3.656442 23 C 8.849354 7.176000 5.622635 4.757525 5.902392 24 C 9.058771 7.611880 5.672226 4.815488 5.816647 25 C 10.424747 9.038548 6.993919 6.188061 7.095812 26 C 11.527669 10.001495 8.114782 7.325656 8.307387 27 C 12.797240 11.327026 9.353223 8.588557 9.507321 28 C 13.072802 11.776598 9.616936 8.875388 9.663854 29 C 12.117383 10.977440 8.697404 7.968197 8.649837 30 C 10.772580 9.606672 7.353985 6.592010 7.316332 31 C 14.448914 13.186557 10.992095 10.272821 11.020707 32 H 1.081483 3.141202 4.475214 5.327071 5.009981 33 H 3.157127 1.079707 2.863027 3.405627 4.219501 34 H 4.568691 3.819052 3.855271 2.805831 2.181649 35 H 6.124294 6.763905 6.215738 5.467666 3.896677 36 H 6.010410 5.286363 2.908454 2.197116 2.686407 37 H 9.670116 7.889232 6.533585 5.705102 6.867110 38 H 11.494120 9.831652 8.158033 7.371962 8.443728 39 H 13.657871 12.105115 10.231326 9.474358 10.436969 40 H 12.512602 11.521735 9.150662 8.460946 9.020398 41 H 10.079736 9.075897 6.725327 5.983935 6.583843 42 H 3.759259 3.343738 1.087072 2.183717 2.840301 43 H 4.118028 2.776937 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440693 1.398527 0.000000 19 C 2.808053 2.398091 1.387836 0.000000 20 C 2.397986 2.724908 2.376249 1.370882 0.000000 21 C 3.577786 4.712417 5.019688 4.306916 3.025139 22 C 4.543702 5.717990 6.143875 5.536968 4.328817 23 C 6.511586 7.711705 8.314578 7.864049 6.715574 24 C 6.615131 7.706890 8.080640 7.463276 6.356673 25 C 7.925364 8.929250 9.184274 8.504425 7.474770 26 C 9.048356 10.089052 10.437637 9.827082 8.788373 27 C 10.278345 11.257066 11.515816 10.860245 9.877441 28 C 10.521231 11.399132 11.488291 10.738213 9.836964 29 C 9.578694 10.392205 10.367112 9.546121 8.687334 30 C 8.249782 9.119613 9.161765 8.360154 7.433460 31 C 11.884239 12.714814 12.743322 11.972870 11.123766 32 H 5.087990 5.352140 5.603387 5.501152 5.183515 33 H 4.366956 5.521600 6.420106 6.304718 5.293862 34 H 1.082580 2.133532 3.405796 3.889295 3.399835 35 H 3.404992 2.141958 1.089476 2.180217 3.383173 36 H 3.963958 4.878086 4.876418 3.928799 2.712023 37 H 7.374595 8.582165 9.262556 8.880560 7.745503 38 H 9.089104 10.197592 10.683100 10.161926 9.080999 39 H 11.156983 12.160186 12.479488 11.866569 10.872279 40 H 9.994176 10.710620 10.546303 9.660698 8.893069 41 H 7.587885 8.389006 8.317771 7.443164 6.556431 42 H 4.076376 5.031930 5.115788 4.194112 2.942497 43 H 4.483333 5.720378 6.183798 5.514623 4.197508 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806616 2.439200 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822624 3.621704 2.562169 1.475635 0.000000 26 C 6.044343 4.749874 3.027518 2.514939 1.405293 27 C 7.246051 6.010574 4.415615 3.787451 2.428239 28 C 7.443460 6.358525 5.234138 4.279722 2.804272 29 C 6.495606 5.572054 4.986140 3.768918 2.428439 30 C 5.126342 4.184948 3.809318 2.487912 1.406053 31 C 8.826427 7.775585 6.641423 5.712514 4.237085 32 H 6.657311 7.855225 9.894008 10.059624 11.406811 33 H 4.674746 5.284677 6.615461 7.224876 8.671388 34 H 3.900820 4.643272 6.316994 6.648521 8.022439 35 H 6.057892 7.144112 9.267045 9.001183 10.046019 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945969 38 H 6.227327 4.864479 2.719631 2.752468 2.170024 39 H 8.179928 6.897907 5.066739 4.662062 3.410752 40 H 6.975616 6.212574 5.931382 4.636142 3.411574 41 H 4.499037 3.798472 4.086696 2.679695 2.153072 42 H 2.704493 3.887221 6.098045 5.905637 7.101514 43 H 2.758846 3.453927 5.181857 5.353843 6.669281 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422826 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540571 13.794394 14.022722 13.024431 11.693367 33 H 9.520522 10.873891 11.439197 10.750214 9.380692 34 H 9.030918 10.315638 10.698309 9.868778 8.520287 35 H 11.296009 12.330145 12.250665 11.112623 9.960140 36 H 6.271784 7.347388 7.338921 6.242648 4.939658 37 H 2.889111 4.225584 5.279289 5.317594 4.327280 38 H 1.083883 2.130970 3.391028 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400867 2.146294 1.083208 42 H 8.308945 9.461317 9.573326 8.550709 7.261292 43 H 7.682595 8.934387 9.294430 8.481725 7.154677 31 32 33 34 35 31 C 0.000000 32 H 15.385303 0.000000 33 H 12.859637 4.171935 0.000000 34 H 12.087983 5.299723 3.919854 0.000000 35 H 13.463649 6.242014 7.399852 4.269889 0.000000 36 H 8.659531 6.851576 5.457567 4.524076 5.862216 37 H 6.613886 10.729738 7.223492 7.072785 10.200953 38 H 4.586412 12.535676 9.247670 8.943394 11.568829 39 H 2.679818 14.673622 11.586242 11.126273 13.295361 40 H 2.681413 13.370542 11.381163 10.384202 11.234785 41 H 4.602378 10.955532 8.961500 7.972048 9.101971 42 H 10.899051 4.603199 3.842786 4.548630 6.151323 43 H 10.671316 5.145234 2.775244 4.544012 7.264938 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626873 2.215451 0.000000 39 H 8.347628 4.665048 2.451930 0.000000 40 H 6.565319 6.342636 4.965437 4.311307 0.000000 41 H 4.132936 4.814337 4.308252 4.964109 2.477552 42 H 2.689439 7.071402 8.482821 10.393181 8.887584 43 H 3.310414 6.011949 7.647531 9.755614 9.012887 41 42 43 41 H 0.000000 42 H 6.525424 0.000000 43 H 6.646946 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099222 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6848382519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.000022 0.000011 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2926 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2475 1701. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000913 -0.000000087 -0.000000236 2 9 -0.000000687 0.000001892 0.000000238 3 9 0.000001052 0.000000136 0.000000474 4 8 -0.000001136 0.000000142 -0.000000228 5 1 -0.000000743 0.000000503 -0.000000303 6 7 -0.000001213 -0.000000393 -0.000000434 7 7 -0.000000156 -0.000000631 -0.000000180 8 7 -0.000000606 -0.000000568 -0.000000066 9 7 0.000000198 -0.000000182 0.000000309 10 7 0.000001548 -0.000000465 0.000000619 11 6 -0.000000564 -0.000000375 -0.000000650 12 6 -0.000001094 -0.000000578 -0.000000678 13 6 -0.000000186 -0.000000618 -0.000000417 14 6 -0.000000123 -0.000000190 -0.000000050 15 6 -0.000000222 0.000000691 -0.000000095 16 6 -0.000000425 0.000001099 0.000000045 17 6 -0.000000253 0.000001372 0.000000151 18 6 0.000000388 0.000001600 0.000000539 19 6 0.000000759 0.000001014 0.000000530 20 6 0.000000225 0.000000294 0.000000268 21 6 -0.000000018 -0.000000024 0.000000188 22 6 -0.000000056 -0.000000301 -0.000000353 23 6 -0.000000602 -0.000000120 -0.000000190 24 6 -0.000000023 -0.000000243 -0.000000338 25 6 0.000000274 -0.000000381 0.000000215 26 6 0.000000083 -0.000000412 -0.000000207 27 6 0.000000352 -0.000000500 0.000000144 28 6 0.000000935 -0.000000341 0.000000409 29 6 0.000001245 -0.000000225 0.000000374 30 6 0.000000943 -0.000000287 0.000000271 31 6 0.000001383 -0.000000584 0.000000132 32 1 -0.000000550 -0.000000338 -0.000000302 33 1 -0.000001405 -0.000000482 -0.000000647 34 1 -0.000000888 0.000001071 0.000000009 35 1 0.000000488 0.000001790 0.000000649 36 1 0.000000539 -0.000000087 0.000000096 37 1 -0.000000910 -0.000000218 -0.000000462 38 1 -0.000000423 -0.000000350 -0.000000233 39 1 0.000000168 -0.000000476 -0.000000097 40 1 0.000001719 -0.000000331 0.000000568 41 1 0.000001122 -0.000000204 0.000000383 42 1 0.000000212 -0.000000753 -0.000000101 43 1 -0.000000439 -0.000000860 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000058 Search for a local minimum. Step number 26 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -3.37D-11 DEPred=-1.11D-11 R= 3.02D+00 Trust test= 3.02D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00301 0.00499 0.00654 0.00921 Eigenvalues --- 0.01193 0.01479 0.01492 0.01611 0.01734 Eigenvalues --- 0.01755 0.01773 0.01949 0.01997 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02107 0.02127 Eigenvalues --- 0.02130 0.02159 0.02162 0.02166 0.02243 Eigenvalues --- 0.02276 0.02306 0.02355 0.02418 0.02441 Eigenvalues --- 0.02480 0.03898 0.04740 0.04850 0.05495 Eigenvalues --- 0.05702 0.06463 0.06636 0.07210 0.07581 Eigenvalues --- 0.07721 0.08247 0.09437 0.11728 0.12911 Eigenvalues --- 0.14959 0.15689 0.15782 0.15978 0.15998 Eigenvalues --- 0.16003 0.16005 0.16017 0.16028 0.16118 Eigenvalues --- 0.16228 0.17403 0.19134 0.19785 0.22038 Eigenvalues --- 0.22608 0.22868 0.23050 0.23679 0.23786 Eigenvalues --- 0.23943 0.24070 0.24281 0.24886 0.24951 Eigenvalues --- 0.25041 0.25218 0.25319 0.25759 0.25814 Eigenvalues --- 0.26615 0.28102 0.31176 0.33037 0.33787 Eigenvalues --- 0.34428 0.34682 0.35023 0.35140 0.35290 Eigenvalues --- 0.35382 0.35399 0.35514 0.35568 0.35747 Eigenvalues --- 0.35925 0.36000 0.36299 0.36937 0.38814 Eigenvalues --- 0.39103 0.39628 0.40748 0.41288 0.41903 Eigenvalues --- 0.42431 0.43285 0.44658 0.44721 0.45196 Eigenvalues --- 0.45382 0.45870 0.46116 0.46146 0.47776 Eigenvalues --- 0.48126 0.49319 0.50498 0.50599 0.51056 Eigenvalues --- 0.52393 0.52982 0.53806 0.54891 0.56250 Eigenvalues --- 0.58720 0.65006 1.26083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.20806326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45933 0.54067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 -0.00000 0.00000 -0.00000 -0.00000 3.38115 R2 3.20189 -0.00000 -0.00000 0.00000 -0.00000 3.20189 R3 2.56469 0.00000 -0.00000 0.00000 0.00000 2.56469 R4 2.61720 0.00000 -0.00000 0.00000 0.00000 2.61720 R5 1.83163 -0.00000 0.00000 -0.00000 -0.00000 1.83163 R6 2.68164 -0.00000 0.00000 -0.00000 -0.00000 2.68164 R7 2.57932 -0.00000 0.00000 -0.00000 -0.00000 2.57932 R8 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R9 2.57739 0.00000 0.00000 -0.00000 0.00000 2.57739 R10 2.50219 0.00000 -0.00000 0.00000 0.00000 2.50219 R11 2.55485 -0.00000 -0.00000 0.00000 0.00000 2.55485 R12 2.73963 0.00000 0.00000 -0.00000 -0.00000 2.73963 R13 2.54467 0.00000 -0.00000 0.00000 0.00000 2.54467 R14 2.53754 -0.00000 0.00000 -0.00000 -0.00000 2.53754 R15 2.19936 0.00000 -0.00000 0.00000 0.00000 2.19936 R16 2.04371 0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94758 0.00000 -0.00000 0.00000 0.00000 2.94758 R19 2.05427 -0.00000 0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R21 2.96913 0.00000 -0.00000 0.00000 0.00000 2.96914 R22 2.80779 0.00000 -0.00000 0.00000 0.00000 2.80779 R23 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R24 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R25 2.62678 -0.00000 0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R28 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R29 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R30 2.59059 -0.00000 0.00000 -0.00000 -0.00000 2.59059 R31 2.61260 0.00000 0.00000 -0.00000 0.00000 2.61260 R32 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R33 2.66113 -0.00000 0.00000 -0.00000 -0.00000 2.66113 R34 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R35 2.78855 0.00000 -0.00000 0.00000 0.00000 2.78855 R36 2.65562 -0.00000 -0.00000 -0.00000 -0.00000 2.65562 R37 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R38 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R39 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R40 2.65511 0.00000 -0.00000 0.00000 0.00000 2.65511 R41 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R42 2.65669 0.00000 -0.00000 0.00000 0.00000 2.65669 R43 2.70762 -0.00000 0.00000 -0.00000 -0.00000 2.70762 R44 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 R45 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 -0.00000 -0.00000 -0.00000 2.04697 A1 1.55059 0.00000 0.00000 0.00000 0.00000 1.55059 A2 1.90917 0.00000 -0.00000 0.00000 0.00000 1.90917 A3 1.78921 0.00000 -0.00000 0.00000 0.00000 1.78921 A4 1.78543 0.00000 0.00000 0.00000 0.00000 1.78543 A5 1.91149 -0.00000 -0.00000 -0.00000 -0.00000 1.91149 A6 2.11311 0.00000 0.00000 -0.00000 -0.00000 2.11311 A7 2.25829 0.00000 -0.00000 0.00000 0.00000 2.25829 A8 1.96381 0.00000 0.00000 -0.00000 0.00000 1.96381 A9 2.01100 -0.00000 -0.00000 -0.00000 -0.00000 2.01100 A10 2.15047 0.00000 -0.00000 0.00000 0.00000 2.15047 A11 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21423 0.00000 -0.00000 0.00000 0.00000 2.21423 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.96653 0.00000 0.00000 0.00000 0.00000 1.96653 A16 1.87660 -0.00000 0.00000 -0.00000 -0.00000 1.87660 A17 1.90443 0.00000 -0.00000 0.00000 0.00000 1.90443 A18 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A19 1.88391 -0.00000 -0.00000 0.00000 -0.00000 1.88391 A20 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A21 1.83082 -0.00000 -0.00000 0.00000 0.00000 1.83082 A22 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.95496 -0.00000 0.00000 -0.00000 -0.00000 1.95496 A24 1.93580 -0.00000 0.00000 -0.00000 -0.00000 1.93580 A25 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A26 1.86524 -0.00000 -0.00000 0.00000 -0.00000 1.86524 A27 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A28 2.12837 -0.00000 0.00000 -0.00000 -0.00000 2.12837 A29 2.05628 0.00000 -0.00000 0.00000 0.00000 2.05628 A30 2.07415 0.00000 0.00000 -0.00000 0.00000 2.07415 A31 2.13523 -0.00000 0.00000 -0.00000 -0.00000 2.13523 A32 2.07265 0.00000 -0.00000 0.00000 0.00000 2.07265 A33 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06245 A34 2.08784 0.00000 -0.00000 0.00000 0.00000 2.08784 A35 2.13191 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 0.00000 -0.00000 0.00000 0.00000 2.07309 A37 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 A38 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A39 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A40 2.04537 -0.00000 -0.00000 0.00000 0.00000 2.04537 A41 2.08498 0.00000 -0.00000 -0.00000 -0.00000 2.08498 A42 2.15217 0.00000 0.00000 -0.00000 0.00000 2.15217 A43 2.23740 0.00000 0.00000 -0.00000 0.00000 2.23740 A44 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 A45 2.01003 0.00000 -0.00000 0.00000 0.00000 2.01003 A46 1.96152 -0.00000 -0.00000 -0.00000 -0.00000 1.96152 A47 2.19342 0.00000 -0.00000 0.00000 0.00000 2.19342 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.95324 0.00000 0.00000 -0.00000 -0.00000 1.95324 A50 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A51 2.23148 0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99557 0.00000 -0.00000 0.00000 0.00000 1.99557 A53 2.09993 0.00000 -0.00000 0.00000 -0.00000 2.09993 A54 2.18766 -0.00000 0.00000 -0.00000 0.00000 2.18766 A55 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A56 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A57 2.07763 0.00000 -0.00000 0.00000 -0.00000 2.07763 A58 2.10652 0.00000 0.00000 -0.00000 0.00000 2.10652 A59 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.06849 -0.00000 -0.00000 -0.00000 -0.00000 2.06849 A61 2.09073 -0.00000 0.00000 -0.00000 0.00000 2.09073 A62 2.09823 0.00000 -0.00000 0.00000 -0.00000 2.09823 A63 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A64 2.09406 -0.00000 -0.00000 0.00000 -0.00000 2.09406 A65 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A66 2.09516 0.00000 -0.00000 0.00000 0.00000 2.09516 A67 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 0.00000 -0.00000 0.00000 0.00000 2.09352 A69 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A70 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A71 2.08018 -0.00000 0.00000 -0.00000 -0.00000 2.08018 A72 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D1 -0.00669 0.00000 -0.00000 0.00000 -0.00000 -0.00669 D2 3.08657 0.00000 0.00000 0.00000 0.00000 3.08657 D3 0.00154 0.00000 0.00000 -0.00000 0.00000 0.00154 D4 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D5 -2.91183 0.00000 -0.00000 0.00000 0.00000 -2.91183 D6 -0.81134 0.00000 -0.00000 0.00000 0.00000 -0.81134 D7 1.28322 0.00000 -0.00000 0.00000 0.00000 1.28322 D8 0.00212 0.00000 -0.00000 -0.00000 -0.00000 0.00212 D9 3.13631 0.00000 -0.00000 0.00000 0.00000 3.13631 D10 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D11 3.13763 0.00000 -0.00000 0.00000 0.00000 3.13763 D12 -0.00317 0.00000 0.00000 -0.00000 0.00000 -0.00317 D13 -3.12089 -0.00000 0.00000 -0.00000 -0.00000 -3.12089 D14 0.00063 -0.00000 -0.00000 0.00000 0.00000 0.00063 D15 -3.13369 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D16 0.00479 -0.00000 -0.00000 0.00000 -0.00000 0.00479 D17 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D18 3.11993 0.00000 -0.00000 0.00000 0.00000 3.11993 D19 -0.02175 -0.00000 0.00000 -0.00000 0.00000 -0.02175 D20 1.78943 0.00000 -0.00000 0.00000 0.00000 1.78944 D21 -0.32659 0.00000 -0.00000 0.00000 0.00000 -0.32659 D22 -2.40154 0.00000 -0.00000 0.00000 0.00000 -2.40154 D23 -1.32305 0.00000 -0.00000 0.00000 0.00000 -1.32305 D24 2.84411 0.00000 -0.00000 0.00000 0.00000 2.84411 D25 0.76915 0.00000 -0.00000 0.00000 0.00000 0.76916 D26 0.01021 -0.00000 -0.00000 -0.00000 -0.00000 0.01021 D27 -3.08515 -0.00000 -0.00000 -0.00000 -0.00000 -3.08515 D28 -0.00921 0.00000 0.00000 -0.00000 0.00000 -0.00921 D29 3.14060 0.00000 -0.00000 -0.00000 -0.00000 3.14060 D30 1.12981 0.00000 -0.00000 0.00000 -0.00000 1.12981 D31 -0.98237 -0.00000 -0.00001 0.00000 -0.00000 -0.98237 D32 -3.04527 0.00000 -0.00000 0.00000 -0.00000 -3.04527 D33 -3.06110 0.00000 -0.00000 0.00000 -0.00000 -3.06111 D34 1.10990 -0.00000 -0.00000 0.00000 -0.00000 1.10990 D35 -0.95300 0.00000 -0.00000 0.00000 -0.00000 -0.95300 D36 -0.97421 -0.00000 -0.00000 0.00000 -0.00000 -0.97421 D37 -3.08639 -0.00000 -0.00000 0.00000 -0.00000 -3.08639 D38 1.13390 -0.00000 -0.00000 0.00000 -0.00000 1.13390 D39 -0.03798 -0.00000 -0.00000 0.00000 -0.00000 -0.03798 D40 -3.12870 -0.00000 -0.00000 0.00000 0.00000 -3.12870 D41 2.00016 -0.00000 -0.00000 0.00000 -0.00000 2.00016 D42 -1.09056 -0.00000 -0.00000 0.00000 0.00000 -1.09056 D43 -2.18427 0.00000 -0.00000 0.00000 0.00000 -2.18427 D44 1.00819 0.00000 -0.00000 0.00000 0.00000 1.00819 D45 0.12625 -0.00000 -0.00000 -0.00000 -0.00000 0.12625 D46 -3.01605 -0.00000 -0.00000 0.00000 0.00000 -3.01605 D47 -1.90583 -0.00000 -0.00000 -0.00000 -0.00000 -1.90583 D48 1.23505 -0.00000 0.00000 -0.00000 -0.00000 1.23505 D49 2.27162 -0.00000 -0.00000 0.00000 -0.00000 2.27162 D50 -0.87068 0.00000 -0.00000 0.00000 0.00000 -0.87068 D51 -3.11197 0.00000 -0.00000 0.00000 0.00000 -3.11197 D52 -0.02279 0.00000 -0.00000 0.00000 0.00000 -0.02278 D53 -0.01918 0.00000 0.00000 0.00000 0.00000 -0.01918 D54 3.07000 0.00000 -0.00000 0.00000 0.00000 3.07000 D55 0.04905 0.00000 0.00000 -0.00000 -0.00000 0.04905 D56 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D57 -3.04282 0.00000 0.00000 -0.00000 0.00000 -3.04282 D58 0.05922 -0.00000 0.00000 -0.00000 -0.00000 0.05922 D59 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D60 -0.04660 0.00000 -0.00000 0.00000 0.00000 -0.04660 D61 0.05175 0.00000 0.00000 0.00000 0.00000 0.05175 D62 -3.13769 -0.00000 -0.00000 0.00000 -0.00000 -3.13769 D63 -3.11554 -0.00000 -0.00000 -0.00000 -0.00000 -3.11554 D64 0.07475 -0.00000 0.00000 -0.00000 -0.00000 0.07475 D65 0.07457 -0.00000 0.00000 -0.00000 -0.00000 0.07457 D66 -3.01833 0.00000 0.00000 -0.00000 -0.00000 -3.01833 D67 -0.03479 -0.00000 0.00000 -0.00000 -0.00000 -0.03479 D68 3.05576 -0.00000 -0.00000 0.00000 -0.00000 3.05576 D69 3.06940 -0.00000 -0.00000 0.00000 -0.00000 3.06940 D70 -0.03178 0.00000 -0.00000 0.00000 0.00000 -0.03178 D71 0.06544 -0.00000 0.00000 0.00000 0.00000 0.06545 D72 -3.12878 -0.00000 0.00000 -0.00000 0.00000 -3.12878 D73 -3.07545 -0.00000 0.00000 -0.00000 0.00000 -3.07545 D74 0.01352 -0.00000 0.00000 -0.00000 0.00000 0.01352 D75 0.00395 -0.00000 -0.00000 0.00000 -0.00000 0.00395 D76 3.13684 -0.00000 -0.00000 0.00000 0.00000 3.13684 D77 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13152 D78 0.00137 0.00000 -0.00000 -0.00000 -0.00000 0.00137 D79 -3.09411 -0.00000 -0.00002 -0.00000 -0.00002 -3.09412 D80 0.04768 -0.00000 -0.00002 -0.00000 -0.00002 0.04767 D81 0.05667 -0.00000 -0.00002 -0.00000 -0.00002 0.05666 D82 -3.08472 -0.00000 -0.00002 -0.00000 -0.00002 -3.08474 D83 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D84 0.00625 -0.00000 -0.00000 -0.00000 -0.00000 0.00625 D85 0.00199 0.00000 -0.00000 -0.00000 -0.00000 0.00199 D86 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D89 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D90 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D93 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D94 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D95 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D97 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D98 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D101 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.277770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177568 5.333195 7.729903 2 9 0 -0.351518 7.447238 1.371160 3 9 0 2.903975 10.174125 4.808376 4 8 0 2.673626 5.922390 5.014505 5 1 0 1.725270 5.726958 4.971051 6 7 0 5.255029 6.051471 1.664137 7 7 0 4.960388 8.131439 2.526358 8 7 0 4.757666 7.181054 3.483376 9 7 0 1.855192 7.719841 8.754527 10 7 0 -0.053877 9.153983 15.997965 11 6 0 5.254590 7.401289 1.461664 12 6 0 4.935098 5.953391 2.945625 13 6 0 4.379439 7.547956 4.833971 14 6 0 2.861348 7.325405 5.114715 15 6 0 1.978457 8.110913 4.079270 16 6 0 1.170141 7.414024 3.170821 17 6 0 0.427653 8.135707 2.243415 18 6 0 0.418906 9.534060 2.223152 19 6 0 1.245840 10.220201 3.101491 20 6 0 2.011576 9.506174 3.986439 21 6 0 2.505817 7.839940 6.462495 22 6 0 2.171939 7.117150 7.592754 23 6 0 1.759678 5.491864 9.364244 24 6 0 1.630520 6.841448 9.745025 25 6 0 1.271106 7.316879 11.094946 26 6 0 1.085365 6.424464 12.164498 27 6 0 0.744714 6.892163 13.427084 28 6 0 0.584165 8.271545 13.640661 29 6 0 0.769387 9.173213 12.578056 30 6 0 1.109500 8.695319 11.320272 31 6 0 0.232197 8.758341 14.941469 32 1 0 5.482974 7.857323 0.507998 33 1 0 4.821908 5.044460 3.517288 34 1 0 1.139592 6.332495 3.134218 35 1 0 -0.272997 10.036682 1.548172 36 1 0 2.505501 8.916817 6.587162 37 1 0 1.620070 4.613279 9.978026 38 1 0 1.208230 5.356778 12.023953 39 1 0 0.603919 6.196971 14.246753 40 1 0 0.645843 10.237506 12.743528 41 1 0 1.252769 9.385374 10.497693 42 1 0 4.631091 8.596601 4.970867 43 1 0 4.945343 6.938571 5.541911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162336 0.000000 3 F 5.700666 5.463387 0.000000 4 O 2.822518 4.975000 4.262956 0.000000 5 H 2.823276 4.497958 4.603596 0.969258 0.000000 6 N 6.839606 5.785099 5.692976 4.231462 4.847699 7 N 6.530784 5.478956 3.689038 4.037333 4.714238 8 N 5.301366 5.534987 3.761684 2.876076 3.677363 9 N 2.617224 7.710901 4.763986 4.229471 4.278218 10 N 9.377559 14.729053 11.618799 11.769403 11.683437 11 C 7.282575 5.607027 4.941102 4.633702 5.251217 12 C 5.556792 5.714790 5.040823 3.065205 3.802186 13 C 4.259087 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966303 15 C 4.591566 3.633608 2.375925 2.479427 2.557854 16 C 5.111750 2.356974 3.647728 2.807955 2.528871 17 C 6.404516 1.357176 4.106865 4.197869 3.863402 18 C 7.145941 2.382073 3.642614 5.091127 4.873557 19 C 6.795082 3.637984 2.380124 4.916235 4.890229 20 C 5.608460 4.082048 1.384960 3.786652 3.915853 21 C 2.828045 5.851519 2.888436 2.408699 2.701546 22 C 1.789228 6.721980 4.199254 2.885568 3.000911 23 C 1.694367 8.495294 6.632415 4.465522 4.399613 24 C 2.575811 8.626532 6.090889 4.930573 4.903253 25 C 4.010011 9.859103 7.095849 6.394014 6.343201 26 C 4.695680 10.936491 8.454575 7.341461 7.255458 27 C 6.077938 12.118380 9.471844 8.685197 8.592071 28 C 6.790427 12.332706 9.327947 9.181228 9.107095 29 C 6.342972 11.394293 8.119496 8.449927 8.405766 30 C 5.033428 10.132972 6.914608 7.063875 7.035833 31 C 8.217225 13.645988 10.574612 10.608855 10.527477 32 H 8.333838 5.912235 5.523772 5.651992 6.211090 33 H 4.982171 6.094551 5.626619 2.761800 3.488324 34 H 4.816256 2.564066 4.546864 2.461082 2.020804 35 H 8.145051 2.596675 4.554226 6.133959 5.855160 36 H 3.775677 6.126083 2.214427 3.386459 3.660023 37 H 2.425519 9.273437 7.700435 5.240257 5.130414 38 H 4.402163 10.967444 8.840075 7.183290 7.081510 39 H 6.759572 12.971389 10.497190 9.465384 9.355052 40 H 7.178780 11.752067 8.250443 9.081295 9.051055 41 H 4.993603 9.466980 5.976365 6.639009 6.644624 42 H 4.927664 6.253425 2.344763 3.314359 4.083950 43 H 3.876225 6.760965 3.895390 2.543910 3.487514 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038407 6.971495 6.041496 0.000000 10 N 15.597074 14.410852 13.552060 7.626841 0.000000 11 C 1.364920 1.324102 2.093503 8.052529 15.574203 12 C 1.324457 2.218179 1.351967 6.808048 14.335175 13 C 3.613029 2.450109 1.449751 4.666061 12.118926 14 C 4.388520 3.428593 2.505618 3.796862 11.414349 15 C 4.561808 3.362123 2.990607 4.693204 12.135636 16 C 4.562122 3.911009 3.608643 5.633879 13.002358 17 C 5.289911 4.541559 4.604115 6.678727 13.800594 18 C 5.985733 4.762807 5.094079 6.929154 13.788164 19 C 5.959689 4.300182 4.659954 6.211274 13.005580 20 C 5.277125 3.566121 3.633217 5.094125 12.192903 21 C 5.812145 4.647910 3.792111 2.385612 9.960117 22 C 6.766802 5.871337 4.855621 1.346582 8.930315 23 C 8.474803 7.998037 6.813656 2.311874 7.791428 24 C 8.891675 8.053648 7.007326 1.342810 6.876356 25 C 10.315670 9.364561 8.373203 2.445627 5.400938 26 C 11.304106 10.527265 9.456220 3.728074 4.841861 27 C 12.626030 11.753023 10.726816 4.873500 3.516107 28 C 13.045415 11.945656 11.035294 5.078799 2.596666 29 C 12.205732 10.940128 10.128586 4.232096 3.517657 30 C 10.835880 9.616664 8.776050 2.844409 4.841965 31 C 14.451420 13.299766 12.419968 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010269 16.500822 33 H 2.153099 3.245083 2.137829 6.586937 14.015304 34 H 4.379147 4.266635 3.732616 5.833069 13.223508 35 H 6.815748 5.654654 6.099770 7.863110 14.478387 36 H 6.325053 4.809722 4.209348 2.559907 9.755505 37 H 9.187060 8.891712 7.656269 3.347083 7.723973 38 H 11.143831 10.582142 9.426979 4.085556 5.639544 39 H 13.415522 12.652615 11.578960 5.835184 3.499052 40 H 12.709067 11.288993 10.582976 4.869629 3.500713 41 H 10.254985 8.880370 8.145181 2.485063 5.658079 42 H 4.219177 2.510067 2.057285 4.773930 11.994019 43 H 3.989986 3.242949 2.081246 4.525519 11.799547 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533228 0.000000 14 C 4.367853 3.299668 1.559790 0.000000 15 C 4.253055 3.831681 2.578994 1.571199 0.000000 16 C 4.427652 4.044634 3.617126 2.578131 1.401538 17 C 4.944676 5.056941 4.761621 3.850172 2.403325 18 C 5.339701 5.808540 5.142646 4.382330 2.811178 19 C 5.167724 5.642746 4.467865 3.878502 2.437596 20 C 4.617593 4.717260 3.187429 2.598244 1.398738 21 C 5.723328 4.672136 2.499561 1.485820 2.455870 22 C 6.868313 5.530388 3.559429 2.580568 3.656442 23 C 8.849355 7.176000 5.622636 4.757526 5.902392 24 C 9.058773 7.611881 5.672227 4.815488 5.816646 25 C 10.424748 9.038549 6.993921 6.188061 7.095811 26 C 11.527674 10.001499 8.114788 7.325657 8.307384 27 C 12.797245 11.327030 9.353229 8.588558 9.507318 28 C 13.072803 11.776598 9.616937 8.875388 9.663853 29 C 12.117381 10.977437 8.697401 7.968196 8.649837 30 C 10.772578 9.606669 7.353982 6.592009 7.316333 31 C 14.448916 13.186558 10.992096 10.272820 11.020706 32 H 1.081483 3.141202 4.475214 5.327073 5.009984 33 H 3.157127 1.079707 2.863028 3.405625 4.219500 34 H 4.568694 3.819051 3.855271 2.805830 2.181649 35 H 6.124295 6.763903 6.215737 5.467666 3.896677 36 H 6.010412 5.286363 2.908454 2.197116 2.686406 37 H 9.670117 7.889232 6.533586 5.705103 6.867111 38 H 11.494129 9.831660 8.158043 7.371964 8.443725 39 H 13.657878 12.105121 10.231333 9.474359 10.436965 40 H 12.512598 11.521730 9.150656 8.460944 9.020400 41 H 10.079731 9.075891 6.725319 5.983933 6.583846 42 H 3.759258 3.343738 1.087072 2.183717 2.840300 43 H 4.118028 2.776938 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440693 1.398527 0.000000 19 C 2.808053 2.398091 1.387836 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577786 4.712417 5.019689 4.306917 3.025139 22 C 4.543701 5.717990 6.143875 5.536968 4.328817 23 C 6.511586 7.711705 8.314579 7.864049 6.715573 24 C 6.615130 7.706889 8.080640 7.463276 6.356672 25 C 7.925363 8.929249 9.184273 8.504424 7.474769 26 C 9.048351 10.089045 10.437630 9.827078 8.788371 27 C 10.278340 11.257059 11.515810 10.860241 9.877438 28 C 10.521229 11.399130 11.488289 10.738211 9.836962 29 C 9.578696 10.392208 10.367116 9.546123 8.687334 30 C 8.249785 9.119617 9.161769 8.360156 7.433461 31 C 11.884237 12.714812 12.743320 11.972869 11.123764 32 H 5.087993 5.352144 5.603390 5.501155 5.183519 33 H 4.366954 5.521597 6.420103 6.304716 5.293861 34 H 1.082580 2.133532 3.405796 3.889295 3.399835 35 H 3.404992 2.141958 1.089476 2.180217 3.383173 36 H 3.963958 4.878086 4.876418 3.928798 2.712022 37 H 7.374595 8.582165 9.262557 8.880560 7.745503 38 H 9.089095 10.197581 10.683090 10.161920 9.080995 39 H 11.156976 12.160177 12.479479 11.866563 10.872276 40 H 9.994181 10.710627 10.546310 9.660702 8.893069 41 H 7.587892 8.389016 8.317780 7.443170 6.556433 42 H 4.076375 5.031929 5.115786 4.194111 2.942495 43 H 4.483333 5.720378 6.183797 5.514622 4.197507 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806617 2.439200 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822624 3.621704 2.562169 1.475635 0.000000 26 C 6.044344 4.749874 3.027518 2.514940 1.405292 27 C 7.246052 6.010575 4.415616 3.787451 2.428239 28 C 7.443460 6.358525 5.234138 4.279722 2.804273 29 C 6.495605 5.572054 4.986140 3.768918 2.428439 30 C 5.126341 4.184948 3.809318 2.487912 1.406053 31 C 8.826426 7.775585 6.641424 5.712514 4.237085 32 H 6.657313 7.855226 9.894010 10.059626 11.406813 33 H 4.674744 5.284676 6.615461 7.224876 8.671388 34 H 3.900819 4.643271 6.316993 6.648520 8.022437 35 H 6.057892 7.144113 9.267045 9.001183 10.046018 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945970 38 H 6.227329 4.864481 2.719631 2.752469 2.170024 39 H 8.179929 6.897908 5.066740 4.662062 3.410752 40 H 6.975614 6.212573 5.931383 4.636142 3.411574 41 H 4.499035 3.798472 4.086696 2.679695 2.153072 42 H 2.704493 3.887222 6.098047 5.905639 7.101516 43 H 2.758846 3.453928 5.181858 5.353845 6.669282 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540576 13.794399 14.022723 13.024430 11.693366 33 H 9.520525 10.873894 11.439197 10.750211 9.380688 34 H 9.030912 10.315632 10.698307 9.868780 8.520290 35 H 11.296002 12.330138 12.250663 11.112627 9.960146 36 H 6.271785 7.347389 7.338921 6.242646 4.939657 37 H 2.889111 4.225584 5.279290 5.317595 4.327281 38 H 1.083883 2.130970 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400867 2.146294 1.083207 42 H 8.308952 9.461324 9.573328 8.550706 7.261288 43 H 7.682604 8.934394 9.294431 8.481720 7.154671 31 32 33 34 35 31 C 0.000000 32 H 15.385304 0.000000 33 H 12.859637 4.171935 0.000000 34 H 12.087981 5.299726 3.919851 0.000000 35 H 13.463647 6.242016 7.399849 4.269889 0.000000 36 H 8.659530 6.851578 5.457565 4.524075 5.862216 37 H 6.613887 10.729739 7.223491 7.072784 10.200954 38 H 4.586412 12.535684 9.247678 8.943384 11.568817 39 H 2.679818 14.673628 11.586248 11.126265 13.295351 40 H 2.681413 13.370539 11.381157 10.384206 11.234794 41 H 4.602378 10.955528 8.961492 7.972054 9.101983 42 H 10.899052 4.603198 3.842787 4.548629 6.151321 43 H 10.671317 5.145234 2.775246 4.544013 7.264937 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626875 2.215450 0.000000 39 H 8.347629 4.665048 2.451929 0.000000 40 H 6.565317 6.342637 4.965437 4.311307 0.000000 41 H 4.132933 4.814339 4.308252 4.964109 2.477551 42 H 2.689439 7.071404 8.482833 10.393191 8.887577 43 H 3.310413 6.011950 7.647545 9.755625 9.012877 41 42 43 41 H 0.000000 42 H 6.525415 0.000000 43 H 6.646934 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099221 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6847422411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000015 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3397. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2042 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3397. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1967 1850. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000898 -0.000000096 -0.000000272 2 9 -0.000000620 0.000001940 0.000000257 3 9 0.000000964 0.000000093 0.000000435 4 8 -0.000001007 0.000000124 -0.000000253 5 1 -0.000000862 0.000000509 -0.000000287 6 7 -0.000001161 -0.000000388 -0.000000513 7 7 -0.000000174 -0.000000544 -0.000000180 8 7 -0.000000574 -0.000000514 -0.000000185 9 7 0.000000209 -0.000000175 0.000000222 10 7 0.000001568 -0.000000489 0.000000549 11 6 -0.000000631 -0.000000431 -0.000000491 12 6 -0.000001115 -0.000000573 -0.000000627 13 6 -0.000000212 -0.000000632 -0.000000370 14 6 -0.000000177 -0.000000145 -0.000000046 15 6 -0.000000138 0.000000615 0.000000024 16 6 -0.000000455 0.000001069 0.000000034 17 6 -0.000000314 0.000001340 0.000000170 18 6 0.000000362 0.000001523 0.000000530 19 6 0.000000763 0.000001043 0.000000551 20 6 0.000000368 0.000000411 0.000000242 21 6 0.000000012 -0.000000047 0.000000089 22 6 -0.000000082 -0.000000230 -0.000000263 23 6 -0.000000613 -0.000000142 -0.000000248 24 6 -0.000000002 -0.000000253 -0.000000208 25 6 0.000000286 -0.000000340 0.000000143 26 6 0.000000079 -0.000000387 -0.000000176 27 6 0.000000363 -0.000000456 0.000000098 28 6 0.000000958 -0.000000381 0.000000337 29 6 0.000001244 -0.000000269 0.000000378 30 6 0.000000924 -0.000000297 0.000000272 31 6 0.000001341 -0.000000526 0.000000271 32 1 -0.000000548 -0.000000353 -0.000000290 33 1 -0.000001418 -0.000000543 -0.000000646 34 1 -0.000000904 0.000001039 -0.000000036 35 1 0.000000461 0.000001831 0.000000622 36 1 0.000000536 -0.000000082 0.000000135 37 1 -0.000000921 -0.000000233 -0.000000452 38 1 -0.000000412 -0.000000382 -0.000000239 39 1 0.000000173 -0.000000493 -0.000000073 40 1 0.000001707 -0.000000313 0.000000575 41 1 0.000001118 -0.000000194 0.000000376 42 1 0.000000213 -0.000000732 -0.000000096 43 1 -0.000000412 -0.000000898 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000032 Search for a local minimum. Step number 27 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= -3.14D-11 DEPred=-4.28D-12 R= 7.34D+00 Trust test= 7.34D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00315 0.00513 0.00662 0.00909 Eigenvalues --- 0.01188 0.01472 0.01489 0.01611 0.01733 Eigenvalues --- 0.01755 0.01777 0.01948 0.01985 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02102 0.02127 Eigenvalues --- 0.02129 0.02156 0.02159 0.02165 0.02243 Eigenvalues --- 0.02283 0.02307 0.02365 0.02418 0.02437 Eigenvalues --- 0.02482 0.03892 0.04743 0.04876 0.05493 Eigenvalues --- 0.05731 0.06466 0.06604 0.07219 0.07592 Eigenvalues --- 0.07730 0.08247 0.09419 0.11788 0.12925 Eigenvalues --- 0.15027 0.15346 0.15784 0.15978 0.15984 Eigenvalues --- 0.15999 0.16003 0.16007 0.16019 0.16128 Eigenvalues --- 0.16220 0.17439 0.19073 0.19736 0.22039 Eigenvalues --- 0.22583 0.22861 0.23036 0.23638 0.23779 Eigenvalues --- 0.23953 0.24059 0.24227 0.24821 0.24934 Eigenvalues --- 0.25041 0.25193 0.25315 0.25719 0.25807 Eigenvalues --- 0.26620 0.28166 0.31114 0.33045 0.33808 Eigenvalues --- 0.34416 0.34682 0.35019 0.35077 0.35289 Eigenvalues --- 0.35382 0.35399 0.35500 0.35558 0.35696 Eigenvalues --- 0.35926 0.35997 0.36164 0.36774 0.38729 Eigenvalues --- 0.39127 0.39641 0.40633 0.41291 0.41906 Eigenvalues --- 0.42420 0.42850 0.44352 0.44753 0.44966 Eigenvalues --- 0.45340 0.45874 0.46118 0.46151 0.47700 Eigenvalues --- 0.48198 0.49354 0.50479 0.50599 0.51076 Eigenvalues --- 0.52292 0.52970 0.53685 0.54787 0.55418 Eigenvalues --- 0.58727 0.64970 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.05606460D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.02286745D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 -0.00000 0.00000 -0.00000 -0.00000 3.38115 R2 3.20189 -0.00000 0.00000 -0.00000 -0.00000 3.20189 R3 2.56469 -0.00000 0.00000 0.00000 0.00000 2.56469 R4 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R5 1.83163 -0.00000 0.00000 -0.00000 -0.00000 1.83163 R6 2.68164 -0.00000 0.00000 -0.00000 -0.00000 2.68164 R7 2.57932 -0.00000 0.00000 -0.00000 -0.00000 2.57932 R8 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R9 2.57739 0.00000 0.00000 -0.00000 -0.00000 2.57739 R10 2.50219 0.00000 0.00000 0.00000 0.00000 2.50219 R11 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R12 2.73963 -0.00000 0.00000 -0.00000 -0.00000 2.73963 R13 2.54467 0.00000 0.00000 0.00000 0.00000 2.54467 R14 2.53754 -0.00000 0.00000 -0.00000 -0.00000 2.53754 R15 2.19936 0.00000 0.00000 0.00000 0.00000 2.19936 R16 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94758 0.00000 0.00000 0.00000 0.00000 2.94758 R19 2.05427 -0.00000 0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R21 2.96914 0.00000 0.00000 0.00000 0.00000 2.96914 R22 2.80779 0.00000 0.00000 0.00000 0.00000 2.80779 R23 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R24 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R25 2.62678 -0.00000 0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R28 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R29 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R30 2.59059 -0.00000 0.00000 0.00000 0.00000 2.59059 R31 2.61260 0.00000 0.00000 -0.00000 -0.00000 2.61260 R32 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R33 2.66113 -0.00000 0.00000 -0.00000 -0.00000 2.66113 R34 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R35 2.78855 0.00000 0.00000 0.00000 0.00000 2.78855 R36 2.65562 -0.00000 0.00000 -0.00000 -0.00000 2.65562 R37 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R38 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R39 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R40 2.65511 0.00000 0.00000 0.00000 0.00000 2.65511 R41 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R42 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R43 2.70762 -0.00000 0.00000 -0.00000 -0.00000 2.70762 R44 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 R45 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 0.00000 -0.00000 -0.00000 2.04697 A1 1.55059 0.00000 0.00000 0.00000 0.00000 1.55059 A2 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 A3 1.78921 0.00000 0.00000 0.00000 0.00000 1.78921 A4 1.78543 0.00000 0.00000 0.00000 0.00000 1.78543 A5 1.91149 -0.00000 0.00000 -0.00000 -0.00000 1.91149 A6 2.11311 -0.00000 0.00000 -0.00000 -0.00000 2.11311 A7 2.25829 0.00000 0.00000 0.00000 0.00000 2.25829 A8 1.96381 0.00000 0.00000 0.00000 0.00000 1.96381 A9 2.01100 -0.00000 0.00000 -0.00000 -0.00000 2.01100 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21423 0.00000 0.00000 0.00000 0.00000 2.21423 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.96653 0.00000 0.00000 0.00000 0.00000 1.96653 A16 1.87660 -0.00000 0.00000 -0.00000 -0.00000 1.87660 A17 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A18 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A19 1.88391 -0.00000 0.00000 -0.00000 -0.00000 1.88391 A20 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A21 1.83082 0.00000 0.00000 0.00000 0.00000 1.83082 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.95496 -0.00000 0.00000 -0.00000 -0.00000 1.95496 A24 1.93580 -0.00000 0.00000 -0.00000 -0.00000 1.93580 A25 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A26 1.86524 -0.00000 0.00000 0.00000 0.00000 1.86524 A27 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A28 2.12837 -0.00000 0.00000 -0.00000 -0.00000 2.12837 A29 2.05628 0.00000 0.00000 0.00000 0.00000 2.05628 A30 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 A31 2.13523 -0.00000 0.00000 -0.00000 -0.00000 2.13523 A32 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A33 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 A34 2.08784 0.00000 0.00000 0.00000 0.00000 2.08784 A35 2.13191 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 0.00000 0.00000 0.00000 0.00000 2.07309 A37 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 A38 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A39 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A40 2.04537 -0.00000 0.00000 0.00000 0.00000 2.04537 A41 2.08498 0.00000 0.00000 -0.00000 -0.00000 2.08497 A42 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A43 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A44 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A45 2.01003 0.00000 0.00000 0.00000 0.00000 2.01003 A46 1.96152 -0.00000 0.00000 -0.00000 -0.00000 1.96152 A47 2.19342 0.00000 0.00000 0.00000 0.00000 2.19342 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.95324 0.00000 0.00000 0.00000 0.00000 1.95324 A50 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A51 2.23148 0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99557 0.00000 0.00000 0.00000 0.00000 1.99557 A53 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A54 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 A55 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A56 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A57 2.07763 0.00000 0.00000 -0.00000 -0.00000 2.07763 A58 2.10652 0.00000 0.00000 0.00000 0.00000 2.10652 A59 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A60 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06849 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A63 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A64 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A65 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A66 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A67 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A69 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A70 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A71 2.08018 -0.00000 0.00000 -0.00000 -0.00000 2.08018 A72 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00669 -0.00000 0.00000 0.00000 0.00000 -0.00669 D2 3.08657 -0.00000 0.00000 0.00000 0.00000 3.08657 D3 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D4 3.13753 -0.00000 0.00000 0.00000 0.00000 3.13753 D5 -2.91183 0.00000 0.00000 0.00000 0.00000 -2.91183 D6 -0.81134 0.00000 0.00000 0.00000 0.00000 -0.81134 D7 1.28322 -0.00000 0.00000 0.00000 0.00000 1.28323 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D10 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D11 3.13763 -0.00000 0.00000 0.00000 0.00000 3.13763 D12 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D13 -3.12089 -0.00000 0.00000 -0.00000 -0.00000 -3.12089 D14 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D15 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D16 0.00479 0.00000 0.00000 -0.00000 -0.00000 0.00479 D17 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D18 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D19 -0.02175 -0.00000 0.00000 0.00000 0.00000 -0.02175 D20 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 D21 -0.32659 0.00000 0.00000 0.00000 0.00000 -0.32658 D22 -2.40154 0.00000 0.00000 0.00000 0.00000 -2.40154 D23 -1.32305 0.00000 0.00000 0.00000 0.00000 -1.32305 D24 2.84411 0.00000 0.00000 0.00000 0.00000 2.84411 D25 0.76916 0.00000 0.00000 0.00000 0.00000 0.76916 D26 0.01021 0.00000 0.00000 -0.00000 -0.00000 0.01021 D27 -3.08515 -0.00000 0.00000 -0.00000 -0.00000 -3.08515 D28 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 1.12981 0.00000 0.00000 0.00000 0.00000 1.12981 D31 -0.98237 0.00000 0.00000 0.00000 0.00000 -0.98237 D32 -3.04527 0.00000 0.00000 0.00000 0.00000 -3.04527 D33 -3.06111 0.00000 0.00000 0.00000 0.00000 -3.06110 D34 1.10990 0.00000 0.00000 0.00000 0.00000 1.10990 D35 -0.95300 0.00000 0.00000 0.00000 0.00000 -0.95300 D36 -0.97421 -0.00000 0.00000 0.00000 0.00000 -0.97421 D37 -3.08639 -0.00000 0.00000 0.00000 0.00000 -3.08639 D38 1.13390 -0.00000 0.00000 0.00000 0.00000 1.13390 D39 -0.03798 -0.00000 0.00000 -0.00000 -0.00000 -0.03798 D40 -3.12870 -0.00000 0.00000 0.00000 0.00000 -3.12870 D41 2.00016 -0.00000 0.00000 -0.00000 -0.00000 2.00016 D42 -1.09056 -0.00000 0.00000 0.00000 0.00000 -1.09056 D43 -2.18427 0.00000 0.00000 -0.00000 -0.00000 -2.18427 D44 1.00819 0.00000 0.00000 0.00000 0.00000 1.00819 D45 0.12625 -0.00000 0.00000 -0.00000 -0.00000 0.12625 D46 -3.01605 0.00000 0.00000 -0.00000 -0.00000 -3.01605 D47 -1.90583 -0.00000 0.00000 -0.00000 -0.00000 -1.90583 D48 1.23505 -0.00000 0.00000 -0.00000 -0.00000 1.23505 D49 2.27162 -0.00000 0.00000 -0.00000 -0.00000 2.27162 D50 -0.87068 0.00000 0.00000 -0.00000 -0.00000 -0.87068 D51 -3.11197 0.00000 0.00000 0.00000 0.00000 -3.11197 D52 -0.02278 0.00000 0.00000 0.00000 0.00000 -0.02278 D53 -0.01918 0.00000 0.00000 0.00000 0.00000 -0.01918 D54 3.07000 0.00000 0.00000 0.00000 0.00000 3.07001 D55 0.04905 -0.00000 0.00000 -0.00000 -0.00000 0.04905 D56 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D57 -3.04282 -0.00000 0.00000 -0.00000 -0.00000 -3.04282 D58 0.05922 -0.00000 0.00000 -0.00000 -0.00000 0.05921 D59 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D60 -0.04660 -0.00000 0.00000 0.00000 0.00000 -0.04660 D61 0.05175 -0.00000 0.00000 -0.00000 -0.00000 0.05175 D62 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D63 -3.11554 -0.00000 0.00000 -0.00000 -0.00000 -3.11554 D64 0.07475 -0.00000 0.00000 -0.00000 -0.00000 0.07475 D65 0.07457 -0.00000 0.00000 -0.00000 -0.00000 0.07457 D66 -3.01833 -0.00000 0.00000 -0.00000 -0.00000 -3.01833 D67 -0.03479 0.00000 0.00000 0.00000 0.00000 -0.03479 D68 3.05576 -0.00000 0.00000 0.00000 0.00000 3.05576 D69 3.06940 0.00000 0.00000 0.00000 0.00000 3.06940 D70 -0.03178 0.00000 0.00000 0.00000 0.00000 -0.03178 D71 0.06545 -0.00000 0.00000 0.00000 0.00000 0.06545 D72 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D73 -3.07545 -0.00000 0.00000 -0.00000 -0.00000 -3.07545 D74 0.01352 -0.00000 0.00000 0.00000 0.00000 0.01352 D75 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D76 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D77 -3.13152 0.00000 0.00000 -0.00000 -0.00000 -3.13152 D78 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D79 -3.09412 0.00000 0.00000 -0.00000 -0.00000 -3.09413 D80 0.04767 0.00000 0.00000 -0.00000 -0.00000 0.04766 D81 0.05666 -0.00000 0.00000 -0.00001 -0.00001 0.05665 D82 -3.08474 -0.00000 0.00000 -0.00001 -0.00001 -3.08474 D83 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D84 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D85 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D86 -3.13554 0.00000 0.00000 -0.00000 -0.00000 -3.13554 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D89 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D94 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D95 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D97 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D98 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D101 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.688510D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177570 5.333195 7.729904 2 9 0 -0.351519 7.447234 1.371161 3 9 0 2.903974 10.174125 4.808376 4 8 0 2.673628 5.922390 5.014506 5 1 0 1.725272 5.726957 4.971051 6 7 0 5.255027 6.051474 1.664134 7 7 0 4.960390 8.131442 2.526358 8 7 0 4.757666 7.181056 3.483375 9 7 0 1.855193 7.719841 8.754528 10 7 0 -0.053878 9.153984 15.997965 11 6 0 5.254590 7.401293 1.461664 12 6 0 4.935095 5.953393 2.945622 13 6 0 4.379439 7.547957 4.833970 14 6 0 2.861349 7.325405 5.114715 15 6 0 1.978457 8.110912 4.079271 16 6 0 1.170141 7.414022 3.170822 17 6 0 0.427653 8.135704 2.243416 18 6 0 0.418906 9.534057 2.223151 19 6 0 1.245839 10.220199 3.101491 20 6 0 2.011575 9.506173 3.986439 21 6 0 2.505818 7.839939 6.462496 22 6 0 2.171940 7.117150 7.592754 23 6 0 1.759679 5.491864 9.364245 24 6 0 1.630520 6.841448 9.745025 25 6 0 1.271106 7.316879 11.094946 26 6 0 1.085359 6.424464 12.164498 27 6 0 0.744708 6.892163 13.427083 28 6 0 0.584164 8.271545 13.640662 29 6 0 0.769392 9.173214 12.578057 30 6 0 1.109506 8.695320 11.320274 31 6 0 0.232197 8.758342 14.941469 32 1 0 5.482976 7.857328 0.507998 33 1 0 4.821904 5.044461 3.517285 34 1 0 1.139593 6.332493 3.134220 35 1 0 -0.272997 10.036679 1.548171 36 1 0 2.505501 8.916816 6.587163 37 1 0 1.620072 4.613279 9.978027 38 1 0 1.208220 5.356778 12.023951 39 1 0 0.603909 6.196970 14.246752 40 1 0 0.645853 10.237507 12.743530 41 1 0 1.252779 9.385375 10.497696 42 1 0 4.631091 8.596602 4.970866 43 1 0 4.945344 6.938573 5.541910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162336 0.000000 3 F 5.700666 5.463388 0.000000 4 O 2.822518 4.975000 4.262956 0.000000 5 H 2.823276 4.497957 4.603596 0.969258 0.000000 6 N 6.839608 5.785095 5.692974 4.231463 4.847698 7 N 6.530786 5.478959 3.689039 4.037335 4.714240 8 N 5.301367 5.534986 3.761683 2.876077 3.677363 9 N 2.617224 7.710901 4.763986 4.229471 4.278219 10 N 9.377559 14.729052 11.618798 11.769403 11.683437 11 C 7.282577 5.607028 4.941101 4.633704 5.251218 12 C 5.556793 5.714785 5.040821 3.065205 3.802184 13 C 4.259088 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966302 15 C 4.591566 3.633608 2.375925 2.479427 2.557854 16 C 5.111750 2.356974 3.647729 2.807955 2.528871 17 C 6.404515 1.357176 4.106866 4.197869 3.863402 18 C 7.145941 2.382073 3.642614 5.091127 4.873557 19 C 6.795082 3.637984 2.380124 4.916236 4.890229 20 C 5.608460 4.082048 1.384960 3.786652 3.915853 21 C 2.828045 5.851519 2.888436 2.408699 2.701546 22 C 1.789228 6.721980 4.199253 2.885568 3.000912 23 C 1.694367 8.495294 6.632414 4.465521 4.399614 24 C 2.575811 8.626532 6.090888 4.930573 4.903253 25 C 4.010011 9.859102 7.095849 6.394014 6.343201 26 C 4.695680 10.936489 8.454575 7.341461 7.255458 27 C 6.077938 12.118377 9.471843 8.685197 8.592071 28 C 6.790427 12.332706 9.327947 9.181228 9.107096 29 C 6.342972 11.394295 8.119495 8.449927 8.405767 30 C 5.033428 10.132973 6.914607 7.063874 7.035835 31 C 8.217224 13.645988 10.574612 10.608855 10.527478 32 H 8.333840 5.912238 5.523772 5.651994 6.211092 33 H 4.982172 6.094544 5.626617 2.761797 3.488319 34 H 4.816254 2.564066 4.546864 2.461082 2.020803 35 H 8.145052 2.596675 4.554226 6.133959 5.855159 36 H 3.775677 6.126084 2.214427 3.386459 3.660024 37 H 2.425519 9.273436 7.700435 5.240257 5.130414 38 H 4.402163 10.967439 8.840076 7.183290 7.081509 39 H 6.759572 12.971385 10.497189 9.465383 9.355051 40 H 7.178780 11.752070 8.250442 9.081295 9.051057 41 H 4.993603 9.466984 5.976364 6.639009 6.644627 42 H 4.927665 6.253424 2.344763 3.314359 4.083950 43 H 3.876227 6.760964 3.895390 2.543910 3.487514 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038408 6.971496 6.041497 0.000000 10 N 15.597075 14.410852 13.552061 7.626841 0.000000 11 C 1.364920 1.324102 2.093504 8.052530 15.574204 12 C 1.324457 2.218179 1.351967 6.808048 14.335177 13 C 3.613029 2.450108 1.449751 4.666062 12.118927 14 C 4.388519 3.428594 2.505619 3.796862 11.414349 15 C 4.561807 3.362125 2.990606 4.693204 12.135636 16 C 4.562120 3.911011 3.608642 5.633879 13.002357 17 C 5.289907 4.541561 4.604114 6.678727 13.800594 18 C 5.985729 4.762808 5.094077 6.929154 13.788164 19 C 5.959685 4.300182 4.659952 6.211274 13.005581 20 C 5.277123 3.566122 3.633216 5.094125 12.192903 21 C 5.812145 4.647911 3.792111 2.385612 9.960117 22 C 6.766803 5.871338 4.855621 1.346582 8.930315 23 C 8.474805 7.998038 6.813657 2.311874 7.791428 24 C 8.891676 8.053649 7.007327 1.342810 6.876356 25 C 10.315672 9.364562 8.373205 2.445627 5.400938 26 C 11.304109 10.527268 9.456223 3.728074 4.841861 27 C 12.626033 11.753025 10.726818 4.873500 3.516106 28 C 13.045416 11.945657 11.035296 5.078799 2.596666 29 C 12.205732 10.940128 10.128586 4.232095 3.517657 30 C 10.835880 9.616664 8.776050 2.844409 4.841965 31 C 14.451421 13.299767 12.419968 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010270 16.500823 33 H 2.153099 3.245083 2.137829 6.586938 14.015306 34 H 4.379146 4.266638 3.732616 5.833068 13.223507 35 H 6.815743 5.654654 6.099768 7.863111 14.478388 36 H 6.325052 4.809722 4.209347 2.559907 9.755505 37 H 9.187063 8.891713 7.656271 3.347083 7.723973 38 H 11.143835 10.582146 9.426982 4.085557 5.639544 39 H 13.415526 12.652617 11.578963 5.835184 3.499052 40 H 12.709066 11.288992 10.582975 4.869629 3.500713 41 H 10.254984 8.880368 8.145179 2.485063 5.658079 42 H 4.219177 2.510066 2.057285 4.773931 11.994020 43 H 3.989987 3.242949 2.081246 4.525520 11.799549 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367854 3.299667 1.559790 0.000000 15 C 4.253055 3.831678 2.578993 1.571199 0.000000 16 C 4.427653 4.044630 3.617126 2.578131 1.401538 17 C 4.944676 5.056936 4.761621 3.850172 2.403325 18 C 5.339700 5.808535 5.142645 4.382330 2.811178 19 C 5.167722 5.642742 4.467864 3.878502 2.437596 20 C 4.617593 4.717257 3.187428 2.598244 1.398737 21 C 5.723328 4.672135 2.499561 1.485820 2.455870 22 C 6.868314 5.530388 3.559429 2.580568 3.656442 23 C 8.849357 7.176002 5.622638 4.757526 5.902392 24 C 9.058774 7.611882 5.672228 4.815488 5.816646 25 C 10.424750 9.038550 6.993922 6.188061 7.095811 26 C 11.527677 10.001502 8.114791 7.325658 8.307384 27 C 12.797247 11.327033 9.353231 8.588558 9.507318 28 C 13.072804 11.776600 9.616938 8.875388 9.663853 29 C 12.117381 10.977437 8.697401 7.968196 8.649838 30 C 10.772578 9.606669 7.353981 6.592009 7.316334 31 C 14.448916 13.186559 10.992097 10.272820 11.020705 32 H 1.081483 3.141202 4.475214 5.327074 5.009985 33 H 3.157127 1.079707 2.863028 3.405622 4.219495 34 H 4.568696 3.819047 3.855271 2.805830 2.181648 35 H 6.124293 6.763898 6.215736 5.467666 3.896677 36 H 6.010411 5.286362 2.908454 2.197116 2.686406 37 H 9.670119 7.889234 6.533588 5.705103 6.867110 38 H 11.494133 9.831664 8.158047 7.371965 8.443724 39 H 13.657881 12.105125 10.231337 9.474359 10.436964 40 H 12.512597 11.521729 9.150655 8.460944 9.020401 41 H 10.079730 9.075889 6.725317 5.983933 6.583847 42 H 3.759258 3.343739 1.087072 2.183717 2.840300 43 H 4.118028 2.776940 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398528 0.000000 19 C 2.808054 2.398092 1.387837 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577787 4.712418 5.019689 4.306917 3.025139 22 C 4.543701 5.717990 6.143875 5.536969 4.328817 23 C 6.511585 7.711705 8.314579 7.864050 6.715573 24 C 6.615130 7.706889 8.080640 7.463276 6.356672 25 C 7.925363 8.929249 9.184273 8.504424 7.474769 26 C 9.048349 10.089043 10.437629 9.827077 8.788370 27 C 10.278338 11.257057 11.515809 10.860240 9.877437 28 C 10.521229 11.399130 11.488289 10.738211 9.836962 29 C 9.578697 10.392210 10.367117 9.546124 8.687334 30 C 8.249786 9.119619 9.161771 8.360158 7.433461 31 C 11.884236 12.714812 12.743320 11.972869 11.123764 32 H 5.087995 5.352145 5.603390 5.501154 5.183519 33 H 4.366948 5.521591 6.420097 6.304711 5.293857 34 H 1.082580 2.133532 3.405796 3.889296 3.399835 35 H 3.404992 2.141958 1.089476 2.180217 3.383173 36 H 3.963958 4.878087 4.876419 3.928799 2.712023 37 H 7.374595 8.582165 9.262557 8.880561 7.745503 38 H 9.089093 10.197578 10.683088 10.161918 9.080995 39 H 11.156973 12.160174 12.479477 11.866561 10.872275 40 H 9.994183 10.710630 10.546313 9.660704 8.893070 41 H 7.587894 8.389019 8.317784 7.443173 6.556434 42 H 4.076374 5.031928 5.115785 4.194110 2.942495 43 H 4.483333 5.720378 6.183797 5.514622 4.197507 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806617 2.439200 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822624 3.621704 2.562169 1.475635 0.000000 26 C 6.044344 4.749875 3.027518 2.514940 1.405292 27 C 7.246052 6.010575 4.415616 3.787451 2.428239 28 C 7.443460 6.358525 5.234138 4.279722 2.804273 29 C 6.495605 5.572054 4.986140 3.768918 2.428439 30 C 5.126341 4.184948 3.809318 2.487912 1.406053 31 C 8.826426 7.775585 6.641424 5.712514 4.237085 32 H 6.657313 7.855227 9.894012 10.059627 11.406814 33 H 4.674743 5.284676 6.615462 7.224877 8.671390 34 H 3.900819 4.643270 6.316991 6.648518 8.022436 35 H 6.057893 7.144113 9.267046 9.001183 10.046019 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945970 38 H 6.227330 4.864481 2.719631 2.752469 2.170024 39 H 8.179929 6.897908 5.066740 4.662062 3.410751 40 H 6.975614 6.212573 5.931383 4.636142 3.411574 41 H 4.499035 3.798471 4.086696 2.679695 2.153072 42 H 2.704493 3.887223 6.098048 5.905640 7.101517 43 H 2.758846 3.453929 5.181860 5.353846 6.669284 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540579 13.794401 14.022724 13.024429 11.693365 33 H 9.520528 10.873897 11.439199 10.750211 9.380688 34 H 9.030909 10.315629 10.698306 9.868780 8.520290 35 H 11.296000 12.330137 12.250664 11.112630 9.960149 36 H 6.271785 7.347389 7.338921 6.242646 4.939657 37 H 2.889111 4.225585 5.279290 5.317595 4.327281 38 H 1.083883 2.130970 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400867 2.146294 1.083207 42 H 8.308955 9.461327 9.573329 8.550705 7.261287 43 H 7.682607 8.934398 9.294433 8.481719 7.154670 31 32 33 34 35 31 C 0.000000 32 H 15.385305 0.000000 33 H 12.859639 4.171935 0.000000 34 H 12.087980 5.299730 3.919844 0.000000 35 H 13.463648 6.242015 7.399842 4.269889 0.000000 36 H 8.659530 6.851578 5.457564 4.524074 5.862217 37 H 6.613887 10.729741 7.223492 7.072783 10.200954 38 H 4.586411 12.535688 9.247683 8.943381 11.568814 39 H 2.679818 14.673631 11.586251 11.126261 13.295348 40 H 2.681413 13.370537 11.381157 10.384207 11.234798 41 H 4.602378 10.955526 8.961491 7.972056 9.101988 42 H 10.899053 4.603197 3.842787 4.548628 6.151320 43 H 10.671318 5.145234 2.775248 4.544012 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626876 2.215450 0.000000 39 H 8.347630 4.665048 2.451929 0.000000 40 H 6.565316 6.342637 4.965437 4.311307 0.000000 41 H 4.132932 4.814339 4.308252 4.964109 2.477551 42 H 2.689439 7.071405 8.482837 10.393194 8.887575 43 H 3.310413 6.011952 7.647551 9.755629 9.012875 41 42 43 41 H 0.000000 42 H 6.525412 0.000000 43 H 6.646931 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099222 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6847346505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000006 -0.000003 0.000002 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3429 2715. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2849 1270. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000911 -0.000000086 -0.000000189 2 9 -0.000000612 0.000001931 0.000000228 3 9 0.000000929 0.000000090 0.000000415 4 8 -0.000000964 0.000000098 -0.000000278 5 1 -0.000000907 0.000000501 -0.000000280 6 7 -0.000001140 -0.000000415 -0.000000606 7 7 -0.000000209 -0.000000564 -0.000000126 8 7 -0.000000561 -0.000000471 -0.000000271 9 7 0.000000255 -0.000000318 0.000000039 10 7 0.000001575 -0.000000502 0.000000514 11 6 -0.000000650 -0.000000449 -0.000000405 12 6 -0.000001111 -0.000000496 -0.000000542 13 6 -0.000000225 -0.000000612 -0.000000320 14 6 -0.000000285 -0.000000012 0.000000078 15 6 -0.000000031 0.000000407 0.000000165 16 6 -0.000000408 0.000001090 0.000000095 17 6 -0.000000363 0.000001206 0.000000189 18 6 0.000000162 0.000001142 0.000000323 19 6 0.000000798 0.000001957 0.000000575 20 6 0.000000568 0.000000069 0.000000387 21 6 -0.000000014 -0.000000125 0.000000132 22 6 -0.000000089 -0.000000020 -0.000000200 23 6 -0.000000584 -0.000000183 -0.000000410 24 6 -0.000000003 -0.000000154 -0.000000221 25 6 0.000000311 -0.000000312 0.000000083 26 6 0.000000063 -0.000000387 -0.000000111 27 6 0.000000363 -0.000000351 0.000000079 28 6 0.000000963 -0.000000399 0.000000322 29 6 0.000001231 -0.000000352 0.000000439 30 6 0.000000912 -0.000000259 0.000000294 31 6 0.000001354 -0.000000533 0.000000231 32 1 -0.000000545 -0.000000367 -0.000000298 33 1 -0.000001418 -0.000000582 -0.000000654 34 1 -0.000000918 0.000001039 -0.000000083 35 1 0.000000434 0.000001906 0.000000592 36 1 0.000000541 -0.000000188 0.000000148 37 1 -0.000000916 -0.000000220 -0.000000451 38 1 -0.000000404 -0.000000401 -0.000000248 39 1 0.000000179 -0.000000505 -0.000000077 40 1 0.000001705 -0.000000311 0.000000567 41 1 0.000001115 -0.000000197 0.000000375 42 1 0.000000215 -0.000000755 -0.000000105 43 1 -0.000000404 -0.000000910 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000073 Search for a local minimum. Step number 28 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 28 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00301 0.00516 0.00646 0.00898 Eigenvalues --- 0.01190 0.01463 0.01487 0.01611 0.01733 Eigenvalues --- 0.01756 0.01779 0.01948 0.01977 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02096 0.02127 Eigenvalues --- 0.02129 0.02153 0.02159 0.02166 0.02243 Eigenvalues --- 0.02282 0.02304 0.02366 0.02417 0.02438 Eigenvalues --- 0.02487 0.03904 0.04748 0.04885 0.05478 Eigenvalues --- 0.05733 0.06467 0.06624 0.07239 0.07570 Eigenvalues --- 0.07769 0.08247 0.09420 0.12279 0.12999 Eigenvalues --- 0.14810 0.15268 0.15788 0.15972 0.15980 Eigenvalues --- 0.15999 0.16003 0.16007 0.16022 0.16122 Eigenvalues --- 0.16239 0.17503 0.18875 0.19750 0.22039 Eigenvalues --- 0.22579 0.22854 0.23029 0.23588 0.23773 Eigenvalues --- 0.23958 0.24058 0.24189 0.24774 0.24933 Eigenvalues --- 0.25040 0.25170 0.25310 0.25717 0.25814 Eigenvalues --- 0.26616 0.28163 0.31117 0.33058 0.33884 Eigenvalues --- 0.34414 0.34704 0.34989 0.35045 0.35290 Eigenvalues --- 0.35383 0.35400 0.35471 0.35555 0.35670 Eigenvalues --- 0.35924 0.35995 0.36120 0.36699 0.38708 Eigenvalues --- 0.39148 0.39627 0.40573 0.41272 0.41907 Eigenvalues --- 0.42334 0.42748 0.44169 0.44687 0.44927 Eigenvalues --- 0.45455 0.45906 0.46137 0.46160 0.47496 Eigenvalues --- 0.48251 0.49398 0.50479 0.50584 0.51102 Eigenvalues --- 0.52294 0.52974 0.53722 0.54632 0.55265 Eigenvalues --- 0.58724 0.64976 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.55001262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96200493D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 -0.00000 0.00000 -0.00000 -0.00000 3.38115 R2 3.20189 -0.00000 0.00000 -0.00000 -0.00000 3.20189 R3 2.56469 -0.00000 0.00000 0.00000 0.00000 2.56469 R4 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R5 1.83163 -0.00000 0.00000 -0.00000 -0.00000 1.83163 R6 2.68164 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R7 2.57932 -0.00000 0.00000 -0.00000 -0.00000 2.57932 R8 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R9 2.57739 -0.00000 0.00000 -0.00000 -0.00000 2.57739 R10 2.50219 0.00000 0.00000 0.00000 0.00000 2.50219 R11 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R12 2.73963 -0.00000 0.00000 -0.00000 -0.00000 2.73963 R13 2.54467 -0.00000 0.00000 0.00000 0.00000 2.54467 R14 2.53754 -0.00000 0.00000 -0.00000 -0.00000 2.53754 R15 2.19936 0.00000 0.00000 0.00000 0.00000 2.19936 R16 2.04371 0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94758 -0.00000 0.00000 0.00000 0.00000 2.94758 R19 2.05427 -0.00000 0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R21 2.96914 -0.00000 0.00000 -0.00000 -0.00000 2.96914 R22 2.80779 -0.00000 0.00000 -0.00000 -0.00000 2.80779 R23 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R24 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R25 2.62678 0.00000 0.00000 0.00000 0.00000 2.62678 R26 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R28 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R29 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R30 2.59059 0.00000 0.00000 0.00000 0.00000 2.59059 R31 2.61260 -0.00000 0.00000 -0.00000 -0.00000 2.61260 R32 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R33 2.66113 -0.00000 0.00000 0.00000 0.00000 2.66113 R34 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R35 2.78855 0.00000 0.00000 -0.00000 -0.00000 2.78855 R36 2.65562 -0.00000 0.00000 -0.00000 -0.00000 2.65562 R37 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R38 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R39 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R40 2.65511 -0.00000 0.00000 -0.00000 -0.00000 2.65510 R41 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R42 2.65669 -0.00000 0.00000 -0.00000 -0.00000 2.65669 R43 2.70762 -0.00000 0.00000 -0.00000 -0.00000 2.70762 R44 2.62262 -0.00000 0.00000 -0.00000 -0.00000 2.62262 R45 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 0.00000 0.00000 0.00000 2.04697 A1 1.55059 -0.00000 0.00000 -0.00000 -0.00000 1.55059 A2 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 A3 1.78921 -0.00000 0.00000 -0.00000 -0.00000 1.78921 A4 1.78543 0.00000 0.00000 0.00000 0.00000 1.78543 A5 1.91149 -0.00000 0.00000 -0.00000 -0.00000 1.91149 A6 2.11311 -0.00000 0.00000 -0.00000 -0.00000 2.11311 A7 2.25829 0.00000 0.00000 0.00000 0.00000 2.25829 A8 1.96381 -0.00000 0.00000 -0.00000 -0.00000 1.96381 A9 2.01100 -0.00000 0.00000 0.00000 0.00000 2.01100 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21423 0.00000 0.00000 -0.00000 -0.00000 2.21423 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.96653 -0.00000 0.00000 -0.00000 -0.00000 1.96653 A16 1.87660 -0.00000 0.00000 -0.00000 -0.00000 1.87660 A17 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A18 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A19 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A21 1.83082 -0.00000 0.00000 0.00000 0.00000 1.83082 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.95496 -0.00000 0.00000 -0.00000 -0.00000 1.95496 A24 1.93580 -0.00000 0.00000 -0.00000 -0.00000 1.93580 A25 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A26 1.86524 -0.00000 0.00000 0.00000 0.00000 1.86524 A27 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A28 2.12837 -0.00000 0.00000 0.00000 0.00000 2.12837 A29 2.05628 0.00000 0.00000 -0.00000 -0.00000 2.05628 A30 2.07415 0.00000 0.00000 -0.00000 -0.00000 2.07415 A31 2.13523 -0.00000 0.00000 0.00000 0.00000 2.13523 A32 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A33 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 A34 2.08784 0.00000 0.00000 -0.00000 -0.00000 2.08784 A35 2.13191 -0.00000 0.00000 0.00000 0.00000 2.13191 A36 2.07309 0.00000 0.00000 0.00000 0.00000 2.07309 A37 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 A38 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A39 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A40 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A41 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A42 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A43 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A44 2.03575 -0.00000 0.00000 0.00000 0.00000 2.03575 A45 2.01003 0.00000 0.00000 0.00000 0.00000 2.01003 A46 1.96152 0.00000 0.00000 0.00000 0.00000 1.96152 A47 2.19342 0.00000 0.00000 0.00000 0.00000 2.19342 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.95324 0.00000 0.00000 0.00000 0.00000 1.95324 A50 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A51 2.23148 -0.00000 0.00000 -0.00000 -0.00000 2.23148 A52 1.99557 0.00000 0.00000 0.00000 0.00000 1.99557 A53 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A54 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 A55 2.12215 0.00000 0.00000 -0.00000 -0.00000 2.12215 A56 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A57 2.07763 -0.00000 0.00000 0.00000 0.00000 2.07763 A58 2.10652 -0.00000 0.00000 -0.00000 -0.00000 2.10652 A59 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A60 2.06849 -0.00000 0.00000 0.00000 0.00000 2.06849 A61 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A64 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A65 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A66 2.09516 0.00000 0.00000 -0.00000 -0.00000 2.09516 A67 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A69 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A70 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A71 2.08018 -0.00000 0.00000 0.00000 0.00000 2.08018 A72 2.09587 0.00000 0.00000 0.00000 0.00000 2.09588 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00669 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D2 3.08657 -0.00000 0.00000 -0.00000 -0.00000 3.08657 D3 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D4 3.13753 0.00000 0.00000 -0.00000 -0.00000 3.13753 D5 -2.91183 0.00000 0.00000 0.00000 0.00000 -2.91183 D6 -0.81134 0.00000 0.00000 0.00000 0.00000 -0.81134 D7 1.28323 -0.00000 0.00000 0.00000 0.00000 1.28323 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D10 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D11 3.13763 -0.00000 0.00000 0.00000 0.00000 3.13763 D12 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00316 D13 -3.12089 -0.00000 0.00000 -0.00000 -0.00000 -3.12089 D14 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D15 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D16 0.00479 0.00000 0.00000 -0.00000 -0.00000 0.00479 D17 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D18 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D19 -0.02175 0.00000 0.00000 0.00000 0.00000 -0.02175 D20 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 D21 -0.32658 0.00000 0.00000 0.00000 0.00000 -0.32658 D22 -2.40154 0.00000 0.00000 0.00000 0.00000 -2.40154 D23 -1.32305 -0.00000 0.00000 0.00000 0.00000 -1.32305 D24 2.84411 0.00000 0.00000 0.00000 0.00000 2.84412 D25 0.76916 0.00000 0.00000 0.00000 0.00000 0.76916 D26 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D27 -3.08515 0.00000 0.00000 0.00000 0.00000 -3.08515 D28 -0.00921 0.00000 0.00000 -0.00000 -0.00000 -0.00921 D29 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D30 1.12981 0.00000 0.00000 -0.00000 -0.00000 1.12981 D31 -0.98237 0.00000 0.00000 -0.00000 -0.00000 -0.98237 D32 -3.04527 0.00000 0.00000 -0.00000 -0.00000 -3.04527 D33 -3.06110 -0.00000 0.00000 -0.00000 -0.00000 -3.06111 D34 1.10990 -0.00000 0.00000 -0.00000 -0.00000 1.10990 D35 -0.95300 0.00000 0.00000 -0.00000 -0.00000 -0.95300 D36 -0.97421 -0.00000 0.00000 -0.00000 -0.00000 -0.97421 D37 -3.08639 -0.00000 0.00000 -0.00000 -0.00000 -3.08639 D38 1.13390 0.00000 0.00000 -0.00000 -0.00000 1.13389 D39 -0.03798 -0.00000 0.00000 -0.00000 -0.00000 -0.03798 D40 -3.12870 -0.00000 0.00000 -0.00000 -0.00000 -3.12870 D41 2.00016 -0.00000 0.00000 -0.00000 -0.00000 2.00016 D42 -1.09056 -0.00000 0.00000 -0.00000 -0.00000 -1.09056 D43 -2.18427 0.00000 0.00000 -0.00000 -0.00000 -2.18427 D44 1.00819 0.00000 0.00000 -0.00000 -0.00000 1.00819 D45 0.12625 0.00000 0.00000 0.00000 0.00000 0.12626 D46 -3.01605 0.00000 0.00000 0.00000 0.00000 -3.01605 D47 -1.90583 -0.00000 0.00000 0.00000 0.00000 -1.90583 D48 1.23505 -0.00000 0.00000 0.00000 0.00000 1.23505 D49 2.27162 0.00000 0.00000 0.00000 0.00000 2.27163 D50 -0.87068 0.00000 0.00000 0.00000 0.00000 -0.87068 D51 -3.11197 0.00000 0.00000 0.00000 0.00000 -3.11197 D52 -0.02278 0.00000 0.00000 0.00000 0.00000 -0.02278 D53 -0.01918 0.00000 0.00000 -0.00000 -0.00000 -0.01918 D54 3.07001 0.00000 0.00000 0.00000 0.00000 3.07001 D55 0.04905 -0.00000 0.00000 -0.00000 -0.00000 0.04905 D56 -3.13210 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D57 -3.04282 -0.00000 0.00000 -0.00000 -0.00000 -3.04282 D58 0.05921 0.00000 0.00000 -0.00000 -0.00000 0.05921 D59 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D60 -0.04660 0.00000 0.00000 0.00000 0.00000 -0.04660 D61 0.05175 -0.00000 0.00000 -0.00000 -0.00000 0.05175 D62 -3.13769 -0.00000 0.00000 0.00000 0.00000 -3.13769 D63 -3.11554 0.00000 0.00000 0.00000 0.00000 -3.11554 D64 0.07475 0.00000 0.00000 -0.00000 -0.00000 0.07475 D65 0.07457 -0.00000 0.00000 -0.00000 -0.00000 0.07456 D66 -3.01833 -0.00000 0.00000 -0.00000 -0.00000 -3.01833 D67 -0.03479 0.00000 0.00000 0.00000 0.00000 -0.03479 D68 3.05576 0.00000 0.00000 0.00000 0.00000 3.05576 D69 3.06940 0.00000 0.00000 0.00000 0.00000 3.06940 D70 -0.03178 -0.00000 0.00000 -0.00000 -0.00000 -0.03178 D71 0.06545 0.00000 0.00000 -0.00000 -0.00000 0.06544 D72 -3.12878 0.00000 0.00000 -0.00000 -0.00000 -3.12878 D73 -3.07545 0.00000 0.00000 -0.00000 -0.00000 -3.07545 D74 0.01352 0.00000 0.00000 -0.00000 -0.00000 0.01351 D75 0.00395 -0.00000 0.00000 0.00000 0.00000 0.00395 D76 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D77 -3.13152 -0.00000 0.00000 0.00000 0.00000 -3.13152 D78 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D79 -3.09413 0.00000 0.00000 0.00003 0.00003 -3.09409 D80 0.04766 0.00000 0.00000 0.00003 0.00003 0.04770 D81 0.05665 0.00000 0.00000 0.00004 0.00004 0.05669 D82 -3.08474 0.00000 0.00000 0.00003 0.00003 -3.08471 D83 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13940 D84 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D85 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D86 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D89 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D94 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D95 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D96 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D97 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D98 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D101 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.608673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177554 5.333196 7.729901 2 9 0 -0.351511 7.447248 1.371150 3 9 0 2.903978 10.174124 4.808379 4 8 0 2.673617 5.922391 5.014505 5 1 0 1.725260 5.726962 4.971045 6 7 0 5.255025 6.051464 1.664141 7 7 0 4.960395 8.131433 2.526364 8 7 0 4.757664 7.181048 3.483380 9 7 0 1.855188 7.719843 8.754527 10 7 0 -0.053867 9.153979 15.997970 11 6 0 5.254596 7.401282 1.461670 12 6 0 4.935089 5.953385 2.945628 13 6 0 4.379435 7.547952 4.833974 14 6 0 2.861343 7.325405 5.114715 15 6 0 1.978457 8.110916 4.079268 16 6 0 1.170142 7.414030 3.170816 17 6 0 0.427660 8.135715 2.243408 18 6 0 0.418919 9.534068 2.223144 19 6 0 1.245851 10.220209 3.101487 20 6 0 2.011581 9.506177 3.986438 21 6 0 2.505811 7.839940 6.462495 22 6 0 2.171932 7.117151 7.592752 23 6 0 1.759667 5.491865 9.364242 24 6 0 1.630515 6.841450 9.745024 25 6 0 1.271105 7.316880 11.094946 26 6 0 1.085397 6.424466 12.164506 27 6 0 0.744749 6.892164 13.427093 28 6 0 0.584169 8.271543 13.640664 29 6 0 0.769359 9.173210 12.578052 30 6 0 1.109469 8.695317 11.320267 31 6 0 0.232205 8.758337 14.941473 32 1 0 5.482986 7.857317 0.508005 33 1 0 4.821893 5.044454 3.517290 34 1 0 1.139590 6.332500 3.134213 35 1 0 -0.272979 10.036692 1.548160 36 1 0 2.505499 8.916817 6.587162 37 1 0 1.620055 4.613281 9.978024 38 1 0 1.208289 5.356783 12.023965 39 1 0 0.603981 6.196972 14.246767 40 1 0 0.645792 10.237500 12.743520 41 1 0 1.252713 9.385371 10.497683 42 1 0 4.631090 8.596596 4.970870 43 1 0 4.945336 6.938566 5.541915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162339 0.000000 3 F 5.700663 5.463388 0.000000 4 O 2.822517 4.975000 4.262955 0.000000 5 H 2.823280 4.497956 4.603595 0.969258 0.000000 6 N 6.839604 5.785093 5.692977 4.231462 4.847696 7 N 6.530783 5.478957 3.689042 4.037335 4.714238 8 N 5.301364 5.534984 3.761685 2.876077 3.677361 9 N 2.617224 7.710907 4.763983 4.229470 4.278223 10 N 9.377558 14.729066 11.618799 11.769402 11.683442 11 C 7.282574 5.607026 4.941105 4.633704 5.251216 12 C 5.556789 5.714783 5.040823 3.065204 3.802182 13 C 4.259086 5.863714 3.012376 2.363230 3.221713 14 C 3.357925 4.934730 2.865460 1.419060 1.966302 15 C 4.591567 3.633609 2.375925 2.479427 2.557853 16 C 5.111751 2.356974 3.647728 2.807955 2.528869 17 C 6.404517 1.357176 4.106866 4.197869 3.863400 18 C 7.145942 2.382073 3.642614 5.091127 4.873556 19 C 6.795084 3.637986 2.380124 4.916237 4.890229 20 C 5.608460 4.082048 1.384961 3.786652 3.915852 21 C 2.828044 5.851521 2.888434 2.408698 2.701548 22 C 1.789228 6.721984 4.199251 2.885567 3.000915 23 C 1.694366 8.495300 6.632411 4.465519 4.399618 24 C 2.575811 8.626540 6.090885 4.930572 4.903258 25 C 4.010010 9.859112 7.095847 6.394012 6.343206 26 C 4.695678 10.936513 8.454571 7.341459 7.255468 27 C 6.077936 12.118402 9.471840 8.685195 8.592080 28 C 6.790426 12.332718 9.327946 9.181226 9.107100 29 C 6.342972 11.394294 8.119497 8.449926 8.405768 30 C 5.033428 10.132970 6.914609 7.063874 7.035834 31 C 8.217223 13.646001 10.574612 10.608853 10.527483 32 H 8.333837 5.912235 5.523776 5.651994 6.211090 33 H 4.982167 6.094542 5.626618 2.761796 3.488316 34 H 4.816257 2.564066 4.546864 2.461083 2.020802 35 H 8.145054 2.596675 4.554226 6.133959 5.855158 36 H 3.775677 6.126085 2.214424 3.386459 3.660025 37 H 2.425518 9.273442 7.700432 5.240255 5.130418 38 H 4.402161 10.967474 8.840069 7.183287 7.081523 39 H 6.759571 12.971418 10.497185 9.465382 9.355063 40 H 7.178779 11.752060 8.250447 9.081294 9.051054 41 H 4.993603 9.466966 5.976368 6.639008 6.644621 42 H 4.927664 6.253422 2.344763 3.314359 4.083950 43 H 3.876223 6.760964 3.895389 2.543911 3.487516 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038405 6.971494 6.041494 0.000000 10 N 15.597070 14.410850 13.552057 7.626841 0.000000 11 C 1.364919 1.324102 2.093504 8.052529 15.574201 12 C 1.324457 2.218179 1.351967 6.808045 14.335171 13 C 3.613029 2.450108 1.449751 4.666059 12.118923 14 C 4.388520 3.428595 2.505619 3.796862 11.414349 15 C 4.561807 3.362125 2.990606 4.693206 12.135641 16 C 4.562119 3.911010 3.608641 5.633883 13.002365 17 C 5.289906 4.541560 4.604112 6.678732 13.800606 18 C 5.985728 4.762807 5.094076 6.929159 13.788177 19 C 5.959688 4.300184 4.659953 6.211278 13.005590 20 C 5.277124 3.566124 3.633216 5.094126 12.192909 21 C 5.812145 4.647911 3.792111 2.385612 9.960117 22 C 6.766801 5.871336 4.855619 1.346582 8.930315 23 C 8.474800 7.998035 6.813652 2.311874 7.791427 24 C 8.891672 8.053646 7.007323 1.342809 6.876356 25 C 10.315667 9.364559 8.373200 2.445628 5.400938 26 C 11.304096 10.527256 9.456209 3.728074 4.841861 27 C 12.626021 11.753015 10.726806 4.873500 3.516106 28 C 13.045411 11.945654 11.035291 5.078799 2.596666 29 C 12.205735 10.940133 10.128590 4.232097 3.517657 30 C 10.835884 9.616670 8.776055 2.844410 4.841965 31 C 14.451417 13.299764 12.419964 6.480035 1.163853 32 H 2.156321 2.102858 3.136286 9.010269 16.500821 33 H 2.153099 3.245083 2.137829 6.586933 14.015299 34 H 4.379143 4.266636 3.732614 5.833073 13.223515 35 H 6.815741 5.654653 6.099766 7.863117 14.478405 36 H 6.325052 4.809722 4.209347 2.559906 9.755506 37 H 9.187058 8.891710 7.656266 3.347082 7.723970 38 H 11.143815 10.582127 9.426961 4.085555 5.639544 39 H 13.415509 12.652602 11.578946 5.835183 3.499051 40 H 12.709075 11.289003 10.582985 4.869631 3.500713 41 H 10.254994 8.880383 8.145192 2.485066 5.658079 42 H 4.219177 2.510065 2.057285 4.773928 11.994017 43 H 3.989987 3.242948 2.081246 4.525514 11.799541 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367855 3.299667 1.559790 0.000000 15 C 4.253056 3.831678 2.578993 1.571199 0.000000 16 C 4.427652 4.044629 3.617125 2.578131 1.401538 17 C 4.944675 5.056935 4.761620 3.850171 2.403325 18 C 5.339699 5.808534 5.142644 4.382330 2.811178 19 C 5.167725 5.642744 4.467865 3.878503 2.437598 20 C 4.617594 4.717257 3.187428 2.598244 1.398738 21 C 5.723329 4.672135 2.499561 1.485820 2.455871 22 C 6.868313 5.530385 3.559427 2.580567 3.656442 23 C 8.849353 7.175996 5.622633 4.757524 5.902393 24 C 9.058771 7.611877 5.672223 4.815487 5.816648 25 C 10.424746 9.038545 6.993918 6.188060 7.095814 26 C 11.527666 10.001488 8.114776 7.325655 8.307390 27 C 12.797237 11.327020 9.353218 8.588556 9.507324 28 C 13.072801 11.776594 9.616934 8.875388 9.663857 29 C 12.117385 10.977440 8.697405 7.968198 8.649839 30 C 10.772583 9.606672 7.353987 6.592010 7.316333 31 C 14.448914 13.186554 10.992092 10.272820 11.020710 32 H 1.081483 3.141202 4.475214 5.327074 5.009986 33 H 3.157127 1.079707 2.863028 3.405622 4.219495 34 H 4.568694 3.819045 3.855270 2.805830 2.181648 35 H 6.124292 6.763896 6.215735 5.467666 3.896677 36 H 6.010412 5.286362 2.908453 2.197116 2.686407 37 H 9.670115 7.889228 6.533584 5.705101 6.867111 38 H 11.494114 9.831642 8.158024 7.371960 8.443732 39 H 13.657866 12.105106 10.231319 9.474356 10.436973 40 H 12.512607 11.521736 9.150665 8.460947 9.020400 41 H 10.079742 9.075900 6.725333 5.983936 6.583843 42 H 3.759258 3.343738 1.087072 2.183717 2.840299 43 H 4.118028 2.776940 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440693 1.398528 0.000000 19 C 2.808056 2.398093 1.387837 0.000000 20 C 2.397986 2.724908 2.376248 1.370883 0.000000 21 C 3.577788 4.712419 5.019690 4.306919 3.025139 22 C 4.543703 5.717993 6.143878 5.536971 4.328817 23 C 6.511588 7.711709 8.314583 7.864053 6.715574 24 C 6.615134 7.706895 8.080646 7.463280 6.356673 25 C 7.925369 8.929256 9.184281 8.504431 7.474772 26 C 9.048363 10.089062 10.437648 9.827090 8.788376 27 C 10.278352 11.257077 11.515828 10.860254 9.877444 28 C 10.521236 11.399140 11.488300 10.738220 9.836967 29 C 9.578697 10.392210 10.367118 9.546126 8.687337 30 C 8.249784 9.119616 9.161769 8.360158 7.433462 31 C 11.884244 12.714823 12.743332 11.972878 11.123769 32 H 5.087995 5.352144 5.603390 5.501156 5.183521 33 H 4.366946 5.521589 6.420096 6.304713 5.293857 34 H 1.082580 2.133532 3.405796 3.889298 3.399834 35 H 3.404992 2.141957 1.089476 2.180218 3.383173 36 H 3.963959 4.878087 4.876420 3.928800 2.712023 37 H 7.374598 8.582169 9.262561 8.880564 7.745503 38 H 9.089113 10.197605 10.683113 10.161935 9.081002 39 H 11.156992 12.160200 12.479502 11.866579 10.872283 40 H 9.994178 10.710622 10.546307 9.660702 8.893070 41 H 7.587884 8.389005 8.317771 7.443165 6.556431 42 H 4.076373 5.031926 5.115783 4.194109 2.942494 43 H 4.483332 5.720377 6.183796 5.514622 4.197506 21 22 23 24 25 21 C 0.000000 22 C 1.382527 0.000000 23 C 3.806616 2.439199 0.000000 24 C 3.540921 2.236385 1.408209 0.000000 25 C 4.822623 3.621704 2.562168 1.475635 0.000000 26 C 6.044342 4.749873 3.027517 2.514939 1.405292 27 C 7.246050 6.010574 4.415615 3.787451 2.428239 28 C 7.443460 6.358525 5.234137 4.279722 2.804272 29 C 6.495607 5.572055 4.986139 3.768918 2.428439 30 C 5.126343 4.184949 3.809317 2.487912 1.406053 31 C 8.826427 7.775585 6.641422 5.712514 4.237084 32 H 6.657314 7.855226 9.894008 10.059624 11.406811 33 H 4.674742 5.284672 6.615455 7.224871 8.671383 34 H 3.900820 4.643273 6.316995 6.648523 8.022442 35 H 6.057895 7.144117 9.267051 9.001191 10.046029 36 H 1.084069 2.088367 4.471994 3.878767 4.940004 37 H 4.853332 3.501921 1.080801 2.240343 2.945968 38 H 6.227325 4.864478 2.719631 2.752469 2.170023 39 H 8.179927 6.897907 5.066739 4.662062 3.410751 40 H 6.975617 6.212575 5.931382 4.636142 3.411574 41 H 4.499039 3.798474 4.086695 2.679695 2.153072 42 H 2.704493 3.887221 6.098044 5.905636 7.101513 43 H 2.758845 3.453925 5.181854 5.353839 6.669276 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422826 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540568 13.794392 14.022722 13.024434 11.693371 33 H 9.520513 10.873883 11.439192 10.750212 9.380690 34 H 9.030924 10.315644 10.698313 9.868779 8.520288 35 H 11.296024 12.330161 12.250678 11.112631 9.960147 36 H 6.271783 7.347388 7.338922 6.242650 4.939660 37 H 2.889109 4.225582 5.279287 5.317592 4.327278 38 H 1.083883 2.130970 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400867 2.146294 1.083207 42 H 8.308940 9.461313 9.573326 8.550712 7.261295 43 H 7.682586 8.934378 9.294425 8.481724 7.154677 31 32 33 34 35 31 C 0.000000 32 H 15.385303 0.000000 33 H 12.859632 4.171935 0.000000 34 H 12.087987 5.299728 3.919842 0.000000 35 H 13.463664 6.242014 7.399841 4.269889 0.000000 36 H 8.659532 6.851579 5.457563 4.524076 5.862218 37 H 6.613883 10.729737 7.223486 7.072787 10.200959 38 H 4.586411 12.535671 9.247659 8.943402 11.568846 39 H 2.679818 14.673617 11.586232 11.126281 13.295380 40 H 2.681413 13.370548 11.381163 10.384202 11.234791 41 H 4.602378 10.955539 8.961500 7.972045 9.101973 42 H 10.899050 4.603197 3.842787 4.548627 6.151318 43 H 10.671310 5.145233 2.775249 4.544013 7.264935 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626871 2.215451 0.000000 39 H 8.347627 4.665047 2.451930 0.000000 40 H 6.565322 6.342634 4.965437 4.311307 0.000000 41 H 4.132939 4.814336 4.308252 4.964109 2.477552 42 H 2.689439 7.071402 8.482813 10.393175 8.887590 43 H 3.310412 6.011946 7.647518 9.755602 9.012888 41 42 43 41 H 0.000000 42 H 6.525432 0.000000 43 H 6.646951 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099224 0.0578094 0.0546263 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6847991656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.000031 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2175 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3018 858. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000827 -0.000000207 -0.000000490 2 9 -0.000000580 0.000001987 0.000000303 3 9 0.000000883 0.000000029 0.000000337 4 8 -0.000000852 0.000000055 -0.000000308 5 1 -0.000001008 0.000000488 -0.000000247 6 7 -0.000001203 -0.000000527 -0.000000341 7 7 -0.000000179 -0.000000356 -0.000000331 8 7 -0.000000520 -0.000000633 -0.000000324 9 7 0.000000227 -0.000000045 0.000000073 10 7 0.000001587 -0.000000517 0.000000469 11 6 -0.000000668 -0.000000297 -0.000000336 12 6 -0.000001077 -0.000000697 -0.000000695 13 6 -0.000000310 -0.000000640 -0.000000241 14 6 -0.000000125 0.000000024 -0.000000191 15 6 -0.000000152 0.000000630 0.000000045 16 6 -0.000000496 0.000001027 0.000000053 17 6 -0.000000247 0.000001645 0.000000198 18 6 0.000000537 0.000001761 0.000000713 19 6 0.000000580 0.000000169 0.000000388 20 6 0.000000351 0.000000819 0.000000183 21 6 0.000000091 -0.000000032 -0.000000199 22 6 -0.000000184 -0.000000211 0.000000054 23 6 -0.000000640 -0.000000172 -0.000000183 24 6 -0.000000042 -0.000000332 0.000000071 25 6 0.000000302 -0.000000304 0.000000073 26 6 0.000000063 -0.000000372 -0.000000120 27 6 0.000000375 -0.000000511 0.000000030 28 6 0.000000970 -0.000000401 0.000000292 29 6 0.000001266 -0.000000270 0.000000332 30 6 0.000000923 -0.000000279 0.000000264 31 6 0.000001290 -0.000000441 0.000000476 32 1 -0.000000541 -0.000000363 -0.000000308 33 1 -0.000001415 -0.000000511 -0.000000688 34 1 -0.000000907 0.000001000 -0.000000078 35 1 0.000000514 0.000001799 0.000000703 36 1 0.000000524 0.000000020 0.000000181 37 1 -0.000000940 -0.000000312 -0.000000388 38 1 -0.000000419 -0.000000420 -0.000000251 39 1 0.000000160 -0.000000515 -0.000000051 40 1 0.000001711 -0.000000276 0.000000587 41 1 0.000001130 -0.000000182 0.000000373 42 1 0.000000228 -0.000000678 -0.000000082 43 1 -0.000000383 -0.000000951 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000071 Search for a local minimum. Step number 29 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 29 DE= -8.64D-12 DEPred=-3.61D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00308 0.00513 0.00622 0.00886 Eigenvalues --- 0.01191 0.01459 0.01486 0.01610 0.01733 Eigenvalues --- 0.01756 0.01783 0.01950 0.01987 0.02016 Eigenvalues --- 0.02019 0.02083 0.02086 0.02088 0.02127 Eigenvalues --- 0.02130 0.02153 0.02159 0.02166 0.02244 Eigenvalues --- 0.02279 0.02308 0.02369 0.02418 0.02438 Eigenvalues --- 0.02490 0.03913 0.04751 0.04875 0.05474 Eigenvalues --- 0.05730 0.06464 0.06632 0.07239 0.07611 Eigenvalues --- 0.07735 0.08247 0.09423 0.11836 0.12887 Eigenvalues --- 0.14768 0.15304 0.15786 0.15967 0.15980 Eigenvalues --- 0.15999 0.16003 0.16007 0.16022 0.16131 Eigenvalues --- 0.16226 0.17465 0.18885 0.19751 0.22038 Eigenvalues --- 0.22594 0.22851 0.23033 0.23507 0.23773 Eigenvalues --- 0.23963 0.24045 0.24195 0.24748 0.24938 Eigenvalues --- 0.25041 0.25171 0.25316 0.25714 0.25825 Eigenvalues --- 0.26619 0.28178 0.31183 0.33071 0.33804 Eigenvalues --- 0.34432 0.34694 0.34982 0.35035 0.35291 Eigenvalues --- 0.35383 0.35400 0.35471 0.35560 0.35667 Eigenvalues --- 0.35918 0.35996 0.36152 0.36704 0.38688 Eigenvalues --- 0.39137 0.39675 0.40497 0.41278 0.41904 Eigenvalues --- 0.42267 0.42453 0.44121 0.44768 0.44919 Eigenvalues --- 0.45369 0.45885 0.46120 0.46155 0.47896 Eigenvalues --- 0.48221 0.49433 0.50495 0.50575 0.51103 Eigenvalues --- 0.52334 0.52943 0.53510 0.54575 0.55313 Eigenvalues --- 0.58726 0.65026 1.25665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.54359921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.25990029D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 0.00000 0.00000 -0.00000 -0.00000 3.38115 R2 3.20189 0.00000 0.00000 0.00000 0.00000 3.20189 R3 2.56469 -0.00000 0.00000 -0.00000 -0.00000 2.56469 R4 2.61720 0.00000 0.00000 -0.00000 -0.00000 2.61720 R5 1.83163 0.00000 0.00000 0.00000 0.00000 1.83163 R6 2.68163 0.00000 0.00000 -0.00000 -0.00000 2.68163 R7 2.57932 0.00000 0.00000 0.00000 0.00000 2.57932 R8 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R9 2.57739 0.00000 0.00000 0.00000 0.00000 2.57739 R10 2.50219 -0.00000 0.00000 0.00000 0.00000 2.50219 R11 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R12 2.73963 0.00000 0.00000 0.00000 0.00000 2.73963 R13 2.54467 0.00000 0.00000 -0.00000 -0.00000 2.54467 R14 2.53754 0.00000 0.00000 0.00000 0.00000 2.53754 R15 2.19936 -0.00000 0.00000 -0.00000 -0.00000 2.19936 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94758 -0.00000 0.00000 -0.00000 -0.00000 2.94758 R19 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R20 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R21 2.96914 0.00000 0.00000 0.00000 0.00000 2.96914 R22 2.80779 0.00000 0.00000 -0.00000 -0.00000 2.80779 R23 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R24 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R25 2.62678 -0.00000 0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R27 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R28 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R29 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R30 2.59059 -0.00000 0.00000 -0.00000 -0.00000 2.59059 R31 2.61260 0.00000 0.00000 0.00000 0.00000 2.61260 R32 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R33 2.66113 0.00000 0.00000 -0.00000 -0.00000 2.66113 R34 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R35 2.78855 0.00000 0.00000 0.00000 0.00000 2.78855 R36 2.65562 -0.00000 0.00000 0.00000 0.00000 2.65562 R37 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R38 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R39 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R40 2.65510 0.00000 0.00000 0.00000 0.00000 2.65511 R41 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R42 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R43 2.70762 0.00000 0.00000 0.00000 0.00000 2.70762 R44 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 R45 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R46 2.04697 0.00000 0.00000 -0.00000 -0.00000 2.04697 A1 1.55059 0.00000 0.00000 0.00000 0.00000 1.55059 A2 1.90917 -0.00000 0.00000 0.00000 0.00000 1.90917 A3 1.78921 0.00000 0.00000 0.00000 0.00000 1.78921 A4 1.78543 -0.00000 0.00000 -0.00000 -0.00000 1.78543 A5 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A6 2.11311 -0.00000 0.00000 -0.00000 -0.00000 2.11311 A7 2.25829 -0.00000 0.00000 0.00000 0.00000 2.25829 A8 1.96381 0.00000 0.00000 0.00000 0.00000 1.96381 A9 2.01100 -0.00000 0.00000 -0.00000 -0.00000 2.01100 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21423 0.00000 0.00000 -0.00000 -0.00000 2.21423 A14 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A15 1.96653 0.00000 0.00000 -0.00000 -0.00000 1.96653 A16 1.87660 -0.00000 0.00000 0.00000 0.00000 1.87660 A17 1.90443 0.00000 0.00000 0.00000 0.00000 1.90444 A18 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A19 1.88391 -0.00000 0.00000 -0.00000 -0.00000 1.88391 A20 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A21 1.83082 -0.00000 0.00000 0.00000 0.00000 1.83082 A22 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.95496 -0.00000 0.00000 0.00000 0.00000 1.95496 A24 1.93580 0.00000 0.00000 -0.00000 -0.00000 1.93580 A25 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A26 1.86524 -0.00000 0.00000 -0.00000 -0.00000 1.86523 A27 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A28 2.12837 0.00000 0.00000 -0.00000 -0.00000 2.12837 A29 2.05628 -0.00000 0.00000 0.00000 0.00000 2.05628 A30 2.07415 -0.00000 0.00000 0.00000 0.00000 2.07415 A31 2.13523 0.00000 0.00000 0.00000 0.00000 2.13523 A32 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A33 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 A34 2.08784 0.00000 0.00000 0.00000 0.00000 2.08784 A35 2.13191 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 -0.00000 0.00000 -0.00000 -0.00000 2.07309 A37 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A38 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A39 2.07585 0.00000 0.00000 0.00000 0.00000 2.07586 A40 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A41 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 A42 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A43 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A44 2.03575 -0.00000 0.00000 0.00000 0.00000 2.03575 A45 2.01003 -0.00000 0.00000 -0.00000 -0.00000 2.01003 A46 1.96152 -0.00000 0.00000 -0.00000 -0.00000 1.96152 A47 2.19342 -0.00000 0.00000 0.00000 0.00000 2.19342 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.95324 -0.00000 0.00000 -0.00000 -0.00000 1.95324 A50 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A51 2.23148 0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99557 -0.00000 0.00000 -0.00000 -0.00000 1.99557 A53 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A54 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 A55 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A56 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A57 2.07763 0.00000 0.00000 -0.00000 -0.00000 2.07763 A58 2.10652 0.00000 0.00000 0.00000 0.00000 2.10652 A59 2.10816 0.00000 0.00000 0.00000 0.00000 2.10817 A60 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06849 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A64 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A65 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A66 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A67 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A68 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A69 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A70 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A71 2.08018 -0.00000 0.00000 -0.00000 -0.00000 2.08018 A72 2.09588 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D2 3.08657 0.00000 0.00000 0.00000 0.00000 3.08658 D3 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D4 3.13753 -0.00000 0.00000 0.00001 0.00001 3.13754 D5 -2.91183 0.00000 0.00000 0.00000 0.00000 -2.91182 D6 -0.81134 0.00000 0.00000 0.00000 0.00000 -0.81134 D7 1.28323 -0.00000 0.00000 0.00000 0.00000 1.28323 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D10 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D11 3.13763 -0.00000 0.00000 0.00000 0.00000 3.13763 D12 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 D13 -3.12089 -0.00000 0.00000 0.00000 0.00000 -3.12089 D14 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D15 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D16 0.00479 0.00000 0.00000 0.00000 0.00000 0.00479 D17 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D18 3.11993 0.00000 0.00000 -0.00000 -0.00000 3.11993 D19 -0.02175 0.00000 0.00000 -0.00000 -0.00000 -0.02175 D20 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 D21 -0.32658 0.00000 0.00000 0.00000 0.00000 -0.32658 D22 -2.40154 0.00000 0.00000 0.00000 0.00000 -2.40154 D23 -1.32305 0.00000 0.00000 0.00000 0.00000 -1.32304 D24 2.84412 0.00000 0.00000 0.00000 0.00000 2.84412 D25 0.76916 0.00000 0.00000 0.00000 0.00000 0.76916 D26 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D27 -3.08515 -0.00000 0.00000 -0.00001 -0.00001 -3.08515 D28 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 1.12981 0.00000 0.00000 0.00000 0.00000 1.12981 D31 -0.98237 0.00000 0.00000 0.00000 0.00000 -0.98237 D32 -3.04527 0.00000 0.00000 0.00000 0.00000 -3.04527 D33 -3.06111 0.00000 0.00000 0.00000 0.00000 -3.06111 D34 1.10990 0.00000 0.00000 0.00000 0.00000 1.10990 D35 -0.95300 0.00000 0.00000 0.00000 0.00000 -0.95300 D36 -0.97421 -0.00000 0.00000 0.00000 0.00000 -0.97421 D37 -3.08639 -0.00000 0.00000 0.00000 0.00000 -3.08639 D38 1.13389 -0.00000 0.00000 0.00000 0.00000 1.13390 D39 -0.03798 -0.00000 0.00000 0.00000 0.00000 -0.03798 D40 -3.12870 -0.00000 0.00000 0.00000 0.00000 -3.12870 D41 2.00016 -0.00000 0.00000 0.00000 0.00000 2.00016 D42 -1.09056 -0.00000 0.00000 0.00000 0.00000 -1.09056 D43 -2.18427 0.00000 0.00000 0.00000 0.00000 -2.18427 D44 1.00819 0.00000 0.00000 0.00000 0.00000 1.00819 D45 0.12626 -0.00000 0.00000 -0.00001 -0.00001 0.12625 D46 -3.01605 -0.00000 0.00000 -0.00000 -0.00000 -3.01605 D47 -1.90583 -0.00000 0.00000 -0.00001 -0.00001 -1.90584 D48 1.23505 -0.00000 0.00000 -0.00001 -0.00001 1.23505 D49 2.27163 -0.00000 0.00000 -0.00001 -0.00001 2.27162 D50 -0.87068 -0.00000 0.00000 -0.00001 -0.00001 -0.87068 D51 -3.11197 -0.00000 0.00000 -0.00000 -0.00000 -3.11197 D52 -0.02278 -0.00000 0.00000 -0.00000 -0.00000 -0.02279 D53 -0.01918 0.00000 0.00000 0.00000 0.00000 -0.01918 D54 3.07001 0.00000 0.00000 -0.00000 -0.00000 3.07000 D55 0.04905 0.00000 0.00000 0.00000 0.00000 0.04905 D56 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D57 -3.04282 0.00000 0.00000 0.00000 0.00000 -3.04282 D58 0.05921 -0.00000 0.00000 0.00000 0.00000 0.05921 D59 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D60 -0.04660 -0.00000 0.00000 -0.00000 -0.00000 -0.04660 D61 0.05175 0.00000 0.00000 0.00000 0.00000 0.05175 D62 -3.13769 -0.00000 0.00000 0.00000 0.00000 -3.13769 D63 -3.11554 -0.00000 0.00000 -0.00000 -0.00000 -3.11554 D64 0.07475 -0.00000 0.00000 0.00000 0.00000 0.07475 D65 0.07456 0.00000 0.00000 0.00000 0.00000 0.07457 D66 -3.01833 0.00000 0.00000 0.00000 0.00000 -3.01833 D67 -0.03479 -0.00000 0.00000 -0.00000 -0.00000 -0.03479 D68 3.05576 -0.00000 0.00000 -0.00000 -0.00000 3.05576 D69 3.06940 -0.00000 0.00000 -0.00000 -0.00000 3.06940 D70 -0.03178 0.00000 0.00000 0.00000 0.00000 -0.03178 D71 0.06544 -0.00000 0.00000 0.00001 0.00001 0.06545 D72 -3.12878 -0.00000 0.00000 0.00001 0.00001 -3.12877 D73 -3.07545 -0.00000 0.00000 0.00000 0.00000 -3.07545 D74 0.01351 -0.00000 0.00000 0.00000 0.00000 0.01352 D75 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D76 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D77 -3.13152 0.00000 0.00000 -0.00001 -0.00001 -3.13153 D78 0.00137 -0.00000 0.00000 -0.00001 -0.00001 0.00136 D79 -3.09409 -0.00000 0.00000 -0.00010 -0.00010 -3.09419 D80 0.04770 -0.00000 0.00000 -0.00009 -0.00009 0.04760 D81 0.05669 -0.00000 0.00000 -0.00010 -0.00010 0.05659 D82 -3.08471 -0.00000 0.00000 -0.00010 -0.00010 -3.08481 D83 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D84 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D85 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D86 -3.13554 -0.00000 0.00000 -0.00001 -0.00001 -3.13555 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13696 0.00000 0.00000 0.00001 0.00001 3.13697 D94 -0.00330 0.00000 0.00000 0.00001 0.00001 -0.00329 D95 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D97 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D98 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D101 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.242761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177593 5.333193 7.729909 2 9 0 -0.351528 7.447204 1.371179 3 9 0 2.903958 10.174125 4.808375 4 8 0 2.673650 5.922389 5.014511 5 1 0 1.725295 5.726948 4.971055 6 7 0 5.255026 6.051491 1.664124 7 7 0 4.960383 8.131458 2.526349 8 7 0 4.757669 7.181071 3.483368 9 7 0 1.855202 7.719839 8.754529 10 7 0 -0.053893 9.153992 15.997957 11 6 0 5.254582 7.401310 1.461653 12 6 0 4.935102 5.953409 2.945613 13 6 0 4.379446 7.547970 4.833964 14 6 0 2.861360 7.325405 5.114717 15 6 0 1.978456 8.110904 4.079276 16 6 0 1.170141 7.414007 3.170832 17 6 0 0.427642 8.135681 2.243429 18 6 0 0.418883 9.534034 2.223163 19 6 0 1.245815 10.220184 3.101498 20 6 0 2.011562 9.506165 3.986443 21 6 0 2.505829 7.839938 6.462499 22 6 0 2.171955 7.117148 7.592757 23 6 0 1.759696 5.491862 9.364249 24 6 0 1.630529 6.841446 9.745027 25 6 0 1.271108 7.316878 11.094946 26 6 0 1.085289 6.424460 12.164482 27 6 0 0.744633 6.892161 13.427066 28 6 0 0.584157 8.271549 13.640657 29 6 0 0.769456 9.173221 12.578068 30 6 0 1.109573 8.695325 11.320287 31 6 0 0.232185 8.758348 14.941463 32 1 0 5.482960 7.857347 0.507986 33 1 0 4.821919 5.044476 3.517277 34 1 0 1.139602 6.332477 3.134230 35 1 0 -0.273027 10.036649 1.548185 36 1 0 2.505508 8.916815 6.587165 37 1 0 1.620096 4.613276 9.978031 38 1 0 1.208092 5.356769 12.023925 39 1 0 0.603777 6.196966 14.246722 40 1 0 0.645969 10.237518 12.743552 41 1 0 1.252901 9.385382 10.497720 42 1 0 4.631089 8.596618 4.970857 43 1 0 4.945360 6.938592 5.541902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162328 0.000000 3 F 5.700666 5.463388 0.000000 4 O 2.822519 4.975000 4.262957 0.000000 5 H 2.823276 4.497953 4.603596 0.969258 0.000000 6 N 6.839612 5.785091 5.692973 4.231461 4.847692 7 N 6.530792 5.478961 3.689039 4.037336 4.714238 8 N 5.301373 5.534985 3.761683 2.876077 3.677360 9 N 2.617223 7.710892 4.763985 4.229471 4.278220 10 N 9.377561 14.729031 11.618792 11.769403 11.683437 11 C 7.282582 5.607028 4.941101 4.633705 5.251215 12 C 5.556799 5.714781 5.040820 3.065202 3.802178 13 C 4.259096 5.863715 3.012376 2.363230 3.221713 14 C 3.357927 4.934730 2.865461 1.419060 1.966302 15 C 4.591564 3.633608 2.375925 2.479427 2.557852 16 C 5.111744 2.356974 3.647729 2.807956 2.528867 17 C 6.404509 1.357176 4.106865 4.197869 3.863398 18 C 7.145934 2.382073 3.642614 5.091127 4.873554 19 C 6.795078 3.637984 2.380124 4.916236 4.890227 20 C 5.608458 4.082049 1.384960 3.786653 3.915851 21 C 2.828045 5.851518 2.888436 2.408698 2.701548 22 C 1.789228 6.721974 4.199253 2.885568 3.000913 23 C 1.694367 8.495281 6.632414 4.465522 4.399613 24 C 2.575811 8.626519 6.090887 4.930573 4.903253 25 C 4.010011 9.859086 7.095846 6.394014 6.343201 26 C 4.695681 10.936445 8.454576 7.341461 7.255447 27 C 6.077939 12.118335 9.471843 8.685197 8.592062 28 C 6.790428 12.332686 9.327942 9.181228 9.107096 29 C 6.342973 11.394302 8.119486 8.449927 8.405776 30 C 5.033429 10.132984 6.914599 7.063874 7.035845 31 C 8.217226 13.645967 10.574606 10.608854 10.527478 32 H 8.333845 5.912239 5.523771 5.651995 6.211089 33 H 4.982177 6.094537 5.626615 2.761793 3.488311 34 H 4.816249 2.564066 4.546864 2.461083 2.020799 35 H 8.145044 2.596675 4.554225 6.133959 5.855156 36 H 3.775677 6.126085 2.214427 3.386459 3.660027 37 H 2.425518 9.273422 7.700435 5.240256 5.130413 38 H 4.402165 10.967376 8.840082 7.183291 7.081490 39 H 6.759574 12.971326 10.497191 9.465383 9.355036 40 H 7.178780 11.752094 8.250428 9.081294 9.051071 41 H 4.993603 9.467021 5.976350 6.639009 6.644646 42 H 4.927672 6.253424 2.344762 3.314360 4.083950 43 H 3.876238 6.760965 3.895390 2.543910 3.487516 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038410 6.971499 6.041501 0.000000 10 N 15.597080 14.410855 13.552066 7.626840 0.000000 11 C 1.364919 1.324102 2.093503 8.052533 15.574207 12 C 1.324457 2.218179 1.351967 6.808051 14.335183 13 C 3.613029 2.450108 1.449751 4.666067 12.118933 14 C 4.388518 3.428596 2.505618 3.796862 11.414348 15 C 4.561804 3.362126 2.990606 4.693199 12.135627 16 C 4.562116 3.911013 3.608642 5.633873 13.002344 17 C 5.289903 4.541563 4.604113 6.678719 13.800576 18 C 5.985725 4.762810 5.094076 6.929146 13.788144 19 C 5.959683 4.300185 4.659952 6.211268 13.005563 20 C 5.277120 3.566124 3.633215 5.094120 12.192891 21 C 5.812144 4.647912 3.792111 2.385612 9.960115 22 C 6.766804 5.871341 4.855624 1.346582 8.930315 23 C 8.474812 7.998045 6.813665 2.311874 7.791431 24 C 8.891682 8.053655 7.007334 1.342810 6.876357 25 C 10.315678 9.364568 8.373211 2.445627 5.400939 26 C 11.304129 10.527288 9.456245 3.728076 4.841861 27 C 12.626051 11.753043 10.726838 4.873501 3.516106 28 C 13.045422 11.945661 11.035302 5.078798 2.596666 29 C 12.205725 10.940118 10.128577 4.232093 3.517658 30 C 10.835872 9.616653 8.776040 2.844406 4.841965 31 C 14.451427 13.299770 12.419974 6.480033 1.163853 32 H 2.156321 2.102858 3.136286 9.010272 16.500825 33 H 2.153099 3.245083 2.137829 6.586941 14.015315 34 H 4.379141 4.266640 3.732615 5.833063 13.223496 35 H 6.815739 5.654656 6.099767 7.863101 14.478363 36 H 6.325051 4.809721 4.209346 2.559906 9.755501 37 H 9.187069 8.891720 7.656278 3.347083 7.723978 38 H 11.143868 10.582180 9.427020 4.085560 5.639543 39 H 13.415552 12.652644 11.578993 5.835185 3.499052 40 H 12.709050 11.288971 10.582956 4.869626 3.500713 41 H 10.254963 8.880343 8.145154 2.485059 5.658079 42 H 4.219177 2.510065 2.057285 4.773936 11.994026 43 H 3.989988 3.242948 2.081247 4.525528 11.799560 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367854 3.299665 1.559790 0.000000 15 C 4.253055 3.831675 2.578993 1.571200 0.000000 16 C 4.427653 4.044626 3.617126 2.578132 1.401538 17 C 4.944676 5.056932 4.761621 3.850172 2.403325 18 C 5.339699 5.808532 5.142644 4.382330 2.811177 19 C 5.167722 5.642739 4.467865 3.878503 2.437596 20 C 4.617592 4.717254 3.187428 2.598244 1.398737 21 C 5.723329 4.672134 2.499562 1.485820 2.455870 22 C 6.868317 5.530390 3.559433 2.580568 3.656439 23 C 8.849364 7.176009 5.622647 4.757527 5.902387 24 C 9.058780 7.611888 5.672236 4.815488 5.816641 25 C 10.424755 9.038557 6.993930 6.188061 7.095805 26 C 11.527696 10.001524 8.114816 7.325661 8.307370 27 C 12.797264 11.327053 9.353253 8.588560 9.507304 28 C 13.072809 11.776607 9.616945 8.875387 9.663845 29 C 12.117372 10.977430 8.697391 7.968192 8.649836 30 C 10.772568 9.606661 7.353970 6.592005 7.316334 31 C 14.448920 13.186566 10.992103 10.272819 11.020697 32 H 1.081483 3.141202 4.475214 5.327074 5.009985 33 H 3.157127 1.079707 2.863028 3.405619 4.219491 34 H 4.568695 3.819043 3.855271 2.805831 2.181649 35 H 6.124293 6.763894 6.215736 5.467667 3.896676 36 H 6.010411 5.286360 2.908452 2.197116 2.686407 37 H 9.670125 7.889241 6.533596 5.705103 6.867106 38 H 11.494164 9.831700 8.158087 7.371972 8.443706 39 H 13.657906 12.105154 10.231368 9.474363 10.436947 40 H 12.512578 11.521712 9.150633 8.460938 9.020404 41 H 10.079707 9.075867 6.725288 5.983926 6.583856 42 H 3.759257 3.343739 1.087072 2.183717 2.840299 43 H 4.118028 2.776942 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398527 0.000000 19 C 2.808054 2.398092 1.387837 0.000000 20 C 2.397986 2.724909 2.376249 1.370883 0.000000 21 C 3.577786 4.712417 5.019688 4.306917 3.025138 22 C 4.543697 5.717985 6.143870 5.536965 4.328814 23 C 6.511577 7.711694 8.314568 7.864042 6.715568 24 C 6.615121 7.706877 8.080628 7.463267 6.356666 25 C 7.925352 8.929235 9.184258 8.504413 7.474761 26 C 9.048323 10.089008 10.437594 9.827053 8.788356 27 C 10.278313 11.257023 11.515774 10.860215 9.877423 28 C 10.521217 11.399113 11.488271 10.738196 9.836952 29 C 9.578699 10.392214 10.367119 9.546121 8.687330 30 C 8.249792 9.119627 9.161777 8.360159 7.433459 31 C 11.884224 12.714794 12.743300 11.972852 11.123753 32 H 5.087996 5.352146 5.603390 5.501154 5.183519 33 H 4.366942 5.521585 6.420092 6.304708 5.293854 34 H 1.082580 2.133532 3.405796 3.889296 3.399835 35 H 3.404992 2.141958 1.089476 2.180217 3.383173 36 H 3.963959 4.878088 4.876420 3.928800 2.712023 37 H 7.374586 8.582154 9.262546 8.880553 7.745498 38 H 9.089055 10.197527 10.683039 10.161887 9.080978 39 H 11.156939 12.160127 12.479430 11.866529 10.872257 40 H 9.994195 10.710648 10.546328 9.660710 8.893068 41 H 7.587916 8.389049 8.317811 7.443188 6.556439 42 H 4.076374 5.031928 5.115784 4.194109 2.942494 43 H 4.483333 5.720378 6.183797 5.514622 4.197506 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806617 2.439200 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822623 3.621704 2.562170 1.475635 0.000000 26 C 6.044347 4.749876 3.027519 2.514941 1.405292 27 C 7.246053 6.010576 4.415617 3.787452 2.428239 28 C 7.443459 6.358525 5.234140 4.279723 2.804273 29 C 6.495601 5.572052 4.986143 3.768918 2.428439 30 C 5.126336 4.184946 3.809320 2.487912 1.406054 31 C 8.826425 7.775585 6.641426 5.712515 4.237085 32 H 6.657314 7.855229 9.894018 10.059632 11.406818 33 H 4.674742 5.284677 6.615470 7.224884 8.671397 34 H 3.900819 4.643267 6.316984 6.648511 8.022427 35 H 6.057892 7.144108 9.267033 9.001170 10.046001 36 H 1.084069 2.088367 4.471995 3.878768 4.940003 37 H 4.853333 3.501922 1.080801 2.240344 2.945972 38 H 6.227336 4.864485 2.719631 2.752471 2.170024 39 H 8.179932 6.897910 5.066741 4.662063 3.410752 40 H 6.975607 6.212570 5.931385 4.636142 3.411574 41 H 4.499027 3.798468 4.086698 2.679694 2.153072 42 H 2.704494 3.887227 6.098057 5.905649 7.101526 43 H 2.758847 3.453935 5.181874 5.353859 6.669297 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540596 13.794417 14.022727 13.024420 11.693355 33 H 9.520552 10.873919 11.439207 10.750206 9.380681 34 H 9.030884 10.315605 10.698296 9.868785 8.520298 35 H 11.295959 12.330095 12.250642 11.112632 9.960156 36 H 6.271788 7.347390 7.338918 6.242639 4.939649 37 H 2.889112 4.225587 5.279295 5.317601 4.327286 38 H 1.083882 2.130969 3.391027 3.881338 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880148 3.400867 2.146294 1.083207 42 H 8.308984 9.461352 9.573336 8.550692 7.261272 43 H 7.682646 8.934432 9.294445 8.481709 7.154656 31 32 33 34 35 31 C 0.000000 32 H 15.385308 0.000000 33 H 12.859647 4.171935 0.000000 34 H 12.087970 5.299730 3.919837 0.000000 35 H 13.463624 6.242016 7.399837 4.269889 0.000000 36 H 8.659527 6.851577 5.457562 4.524076 5.862218 37 H 6.613892 10.729747 7.223500 7.072775 10.200941 38 H 4.586411 12.535718 9.247721 8.943342 11.568756 39 H 2.679818 14.673654 11.586282 11.126228 13.295291 40 H 2.681414 13.370518 11.381142 10.384223 11.234818 41 H 4.602378 10.955504 8.961470 7.972080 9.102021 42 H 10.899060 4.603197 3.842788 4.548628 6.151319 43 H 10.671330 5.145234 2.775251 4.544013 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626883 2.215448 0.000000 39 H 8.347633 4.665050 2.451928 0.000000 40 H 6.565305 6.342643 4.965437 4.311307 0.000000 41 H 4.132919 4.814344 4.308252 4.964108 2.477551 42 H 2.689437 7.071414 8.482883 10.393230 8.887548 43 H 3.310411 6.011965 7.647612 9.755677 9.012849 41 42 43 41 H 0.000000 42 H 6.525375 0.000000 43 H 6.646892 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099220 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6848984259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000088 -0.000049 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000003 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2926 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2926 231. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000889 -0.000000210 -0.000000344 2 9 -0.000000549 0.000001987 0.000000297 3 9 0.000001049 0.000000128 0.000000521 4 8 -0.000000923 0.000000055 -0.000000341 5 1 -0.000000950 0.000000514 -0.000000225 6 7 -0.000001108 -0.000000503 -0.000000543 7 7 -0.000000170 -0.000000520 -0.000000282 8 7 -0.000000593 -0.000000531 -0.000000241 9 7 0.000000250 -0.000000159 -0.000000024 10 7 0.000001570 -0.000000507 0.000000505 11 6 -0.000000697 -0.000000326 -0.000000339 12 6 -0.000001078 -0.000000516 -0.000000672 13 6 -0.000000284 -0.000000671 -0.000000158 14 6 -0.000000181 0.000000034 -0.000000219 15 6 -0.000000006 0.000000431 0.000000267 16 6 -0.000000529 0.000001071 -0.000000048 17 6 -0.000000301 0.000001395 0.000000195 18 6 0.000000438 0.000001591 0.000000618 19 6 0.000000791 0.000000694 0.000000613 20 6 0.000000141 0.000000641 -0.000000116 21 6 0.000000020 -0.000000137 -0.000000001 22 6 -0.000000118 0.000000048 -0.000000004 23 6 -0.000000598 -0.000000213 -0.000000309 24 6 -0.000000078 -0.000000273 0.000000005 25 6 0.000000324 -0.000000289 0.000000075 26 6 0.000000070 -0.000000404 -0.000000142 27 6 0.000000374 -0.000000370 0.000000102 28 6 0.000000973 -0.000000435 0.000000261 29 6 0.000001212 -0.000000299 0.000000415 30 6 0.000000918 -0.000000280 0.000000278 31 6 0.000001341 -0.000000488 0.000000325 32 1 -0.000000543 -0.000000389 -0.000000296 33 1 -0.000001437 -0.000000560 -0.000000639 34 1 -0.000000910 0.000001026 -0.000000041 35 1 0.000000437 0.000001829 0.000000623 36 1 0.000000526 -0.000000043 0.000000152 37 1 -0.000000925 -0.000000271 -0.000000414 38 1 -0.000000388 -0.000000411 -0.000000256 39 1 0.000000179 -0.000000507 -0.000000068 40 1 0.000001697 -0.000000311 0.000000570 41 1 0.000001108 -0.000000182 0.000000366 42 1 0.000000230 -0.000000715 -0.000000096 43 1 -0.000000391 -0.000000925 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000040 Search for a local minimum. Step number 30 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 30 DE= -4.55D-13 DEPred=-1.24D-11 R= 3.66D-02 Trust test= 3.66D-02 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00303 0.00514 0.00642 0.00890 Eigenvalues --- 0.01191 0.01459 0.01487 0.01609 0.01733 Eigenvalues --- 0.01757 0.01784 0.01949 0.01992 0.02016 Eigenvalues --- 0.02019 0.02083 0.02085 0.02088 0.02127 Eigenvalues --- 0.02130 0.02151 0.02159 0.02166 0.02243 Eigenvalues --- 0.02287 0.02309 0.02371 0.02417 0.02440 Eigenvalues --- 0.02493 0.03922 0.04750 0.04894 0.05473 Eigenvalues --- 0.05743 0.06461 0.06617 0.07248 0.07600 Eigenvalues --- 0.07767 0.08247 0.09424 0.11862 0.12889 Eigenvalues --- 0.14679 0.15397 0.15785 0.15965 0.15980 Eigenvalues --- 0.15999 0.16003 0.16007 0.16023 0.16138 Eigenvalues --- 0.16226 0.17446 0.19005 0.19766 0.22037 Eigenvalues --- 0.22601 0.22858 0.23037 0.23461 0.23774 Eigenvalues --- 0.23962 0.24024 0.24221 0.24720 0.24945 Eigenvalues --- 0.25046 0.25152 0.25317 0.25695 0.25817 Eigenvalues --- 0.26619 0.28194 0.31175 0.33084 0.33858 Eigenvalues --- 0.34436 0.34687 0.34940 0.35033 0.35292 Eigenvalues --- 0.35384 0.35401 0.35464 0.35560 0.35663 Eigenvalues --- 0.35915 0.35990 0.36151 0.36715 0.38656 Eigenvalues --- 0.39159 0.39695 0.40460 0.41258 0.41905 Eigenvalues --- 0.42218 0.42435 0.44134 0.44813 0.44911 Eigenvalues --- 0.45448 0.45898 0.46115 0.46159 0.47988 Eigenvalues --- 0.48306 0.49440 0.50534 0.50574 0.51124 Eigenvalues --- 0.52344 0.52930 0.53449 0.54524 0.55346 Eigenvalues --- 0.58728 0.65099 1.25630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.70313345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46261 0.53739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 0.00000 0.00000 0.00000 0.00000 3.38115 R2 3.20189 -0.00000 -0.00000 0.00000 -0.00000 3.20189 R3 2.56469 -0.00000 0.00000 -0.00000 -0.00000 2.56469 R4 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R5 1.83163 -0.00000 -0.00000 0.00000 -0.00000 1.83163 R6 2.68163 0.00000 0.00000 0.00000 0.00000 2.68164 R7 2.57932 0.00000 -0.00000 0.00000 0.00000 2.57932 R8 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R9 2.57739 0.00000 -0.00000 0.00000 0.00000 2.57739 R10 2.50219 -0.00000 -0.00000 -0.00000 -0.00000 2.50219 R11 2.55485 0.00000 -0.00000 0.00000 0.00000 2.55485 R12 2.73963 0.00000 -0.00000 0.00000 0.00000 2.73963 R13 2.54467 -0.00000 0.00000 -0.00000 -0.00000 2.54467 R14 2.53754 0.00000 -0.00000 0.00000 0.00000 2.53754 R15 2.19936 0.00000 0.00000 0.00000 0.00000 2.19936 R16 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R17 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94758 -0.00000 0.00000 -0.00000 -0.00000 2.94758 R19 2.05427 0.00000 -0.00000 0.00000 0.00000 2.05427 R20 2.06385 0.00000 -0.00000 0.00000 -0.00000 2.06385 R21 2.96914 -0.00000 -0.00000 0.00000 -0.00000 2.96914 R22 2.80779 0.00000 0.00000 0.00000 0.00000 2.80779 R23 2.64852 0.00000 -0.00000 0.00000 0.00000 2.64852 R24 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R25 2.62678 -0.00000 0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R27 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R28 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R29 2.05881 0.00000 0.00000 -0.00000 0.00000 2.05881 R30 2.59059 -0.00000 0.00000 -0.00000 -0.00000 2.59059 R31 2.61260 0.00000 -0.00000 0.00000 -0.00000 2.61260 R32 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R33 2.66113 -0.00000 0.00000 -0.00000 -0.00000 2.66113 R34 2.04242 0.00000 -0.00000 0.00000 -0.00000 2.04242 R35 2.78855 -0.00000 -0.00000 0.00000 -0.00000 2.78855 R36 2.65562 -0.00000 -0.00000 -0.00000 -0.00000 2.65562 R37 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R38 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R39 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R40 2.65511 -0.00000 -0.00000 0.00000 -0.00000 2.65511 R41 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R42 2.65669 -0.00000 -0.00000 0.00000 0.00000 2.65669 R43 2.70762 -0.00000 -0.00000 0.00000 0.00000 2.70762 R44 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 R45 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R46 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 A1 1.55059 0.00000 -0.00000 -0.00000 -0.00000 1.55059 A2 1.90917 -0.00000 -0.00000 -0.00000 -0.00000 1.90917 A3 1.78921 -0.00000 -0.00000 0.00000 -0.00000 1.78921 A4 1.78543 0.00000 0.00000 0.00000 0.00000 1.78543 A5 1.91149 -0.00000 -0.00000 -0.00000 -0.00000 1.91149 A6 2.11311 0.00000 0.00000 -0.00000 0.00000 2.11311 A7 2.25829 0.00000 -0.00000 0.00000 0.00000 2.25829 A8 1.96381 -0.00000 -0.00000 0.00000 -0.00000 1.96381 A9 2.01100 -0.00000 0.00000 -0.00000 -0.00000 2.01100 A10 2.15047 -0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A12 1.92763 0.00000 0.00000 -0.00000 0.00000 1.92763 A13 2.21423 0.00000 0.00000 0.00000 0.00000 2.21423 A14 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A15 1.96653 -0.00000 0.00000 0.00000 0.00000 1.96653 A16 1.87660 -0.00000 -0.00000 -0.00000 -0.00000 1.87660 A17 1.90444 0.00000 -0.00000 0.00000 0.00000 1.90444 A18 1.91801 0.00000 -0.00000 0.00000 -0.00000 1.91801 A19 1.88391 0.00000 0.00000 -0.00000 0.00000 1.88391 A20 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A21 1.83082 -0.00000 -0.00000 -0.00000 -0.00000 1.83082 A22 1.95349 0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.95496 0.00000 -0.00000 0.00000 -0.00000 1.95496 A24 1.93580 0.00000 0.00000 0.00000 0.00000 1.93580 A25 1.92489 0.00000 -0.00000 0.00000 -0.00000 1.92489 A26 1.86523 -0.00000 0.00000 -0.00000 0.00000 1.86524 A27 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A28 2.12837 0.00000 0.00000 -0.00000 0.00000 2.12837 A29 2.05628 -0.00000 -0.00000 -0.00000 -0.00000 2.05628 A30 2.07415 -0.00000 -0.00000 0.00000 0.00000 2.07415 A31 2.13523 -0.00000 -0.00000 -0.00000 -0.00000 2.13523 A32 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A33 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06245 A34 2.08784 0.00000 -0.00000 0.00000 0.00000 2.08784 A35 2.13191 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 0.00000 0.00000 -0.00000 -0.00000 2.07309 A37 2.06489 -0.00000 -0.00000 0.00000 -0.00000 2.06489 A38 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A39 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A40 2.04537 -0.00000 -0.00000 0.00000 -0.00000 2.04537 A41 2.08497 0.00000 -0.00000 0.00000 0.00000 2.08497 A42 2.15217 0.00000 0.00000 -0.00000 0.00000 2.15217 A43 2.23740 0.00000 -0.00000 0.00000 -0.00000 2.23740 A44 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 A45 2.01003 0.00000 0.00000 -0.00000 0.00000 2.01003 A46 1.96152 -0.00000 0.00000 -0.00000 -0.00000 1.96152 A47 2.19342 -0.00000 -0.00000 -0.00000 -0.00000 2.19342 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.95324 0.00000 0.00000 0.00000 0.00000 1.95324 A50 2.09845 -0.00000 0.00000 -0.00000 0.00000 2.09845 A51 2.23148 0.00000 -0.00000 0.00000 -0.00000 2.23148 A52 1.99557 0.00000 0.00000 0.00000 0.00000 1.99557 A53 2.09993 0.00000 0.00000 -0.00000 0.00000 2.09993 A54 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 A55 2.12215 -0.00000 -0.00000 0.00000 -0.00000 2.12215 A56 2.08341 0.00000 0.00000 -0.00000 0.00000 2.08341 A57 2.07763 0.00000 0.00000 0.00000 0.00000 2.07763 A58 2.10652 -0.00000 -0.00000 -0.00000 -0.00000 2.10652 A59 2.10817 0.00000 -0.00000 0.00000 -0.00000 2.10816 A60 2.06849 0.00000 0.00000 -0.00000 0.00000 2.06849 A61 2.09073 0.00000 -0.00000 0.00000 -0.00000 2.09073 A62 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A63 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A64 2.09406 0.00000 0.00000 -0.00000 0.00000 2.09406 A65 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A66 2.09516 0.00000 -0.00000 0.00000 -0.00000 2.09516 A67 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 0.00000 0.00000 -0.00000 0.00000 2.09352 A69 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A70 2.10713 -0.00000 -0.00000 0.00000 -0.00000 2.10713 A71 2.08018 0.00000 0.00000 -0.00000 0.00000 2.08018 A72 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A73 3.14181 -0.00000 0.00000 -0.00000 0.00000 3.14181 A74 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D1 -0.00669 -0.00000 -0.00000 -0.00000 -0.00000 -0.00669 D2 3.08658 -0.00000 -0.00000 -0.00000 -0.00000 3.08657 D3 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D4 3.13754 0.00000 -0.00000 0.00000 -0.00000 3.13753 D5 -2.91182 -0.00000 -0.00000 -0.00000 -0.00000 -2.91183 D6 -0.81134 0.00000 -0.00000 -0.00000 -0.00000 -0.81134 D7 1.28323 -0.00000 -0.00000 -0.00000 -0.00000 1.28323 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D10 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D11 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13763 D12 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00316 D13 -3.12089 -0.00000 -0.00000 -0.00000 -0.00000 -3.12089 D14 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D15 -3.13369 0.00000 -0.00000 0.00000 -0.00000 -3.13369 D16 0.00479 0.00000 -0.00000 0.00000 0.00000 0.00479 D17 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D18 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D19 -0.02175 0.00000 0.00000 0.00000 0.00000 -0.02175 D20 1.78944 0.00000 -0.00000 0.00000 -0.00000 1.78944 D21 -0.32658 0.00000 -0.00000 0.00000 -0.00000 -0.32658 D22 -2.40154 0.00000 -0.00000 0.00000 0.00000 -2.40154 D23 -1.32304 -0.00000 -0.00000 -0.00000 -0.00000 -1.32305 D24 2.84412 -0.00000 -0.00000 -0.00000 -0.00000 2.84412 D25 0.76916 0.00000 -0.00000 0.00000 -0.00000 0.76916 D26 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D27 -3.08515 0.00000 0.00000 0.00000 0.00000 -3.08515 D28 -0.00921 -0.00000 -0.00000 -0.00000 -0.00000 -0.00921 D29 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D30 1.12981 0.00000 -0.00000 0.00000 0.00000 1.12981 D31 -0.98237 0.00000 -0.00000 0.00000 0.00000 -0.98237 D32 -3.04527 0.00000 -0.00000 0.00000 -0.00000 -3.04527 D33 -3.06111 0.00000 -0.00000 0.00000 0.00000 -3.06110 D34 1.10990 -0.00000 -0.00000 0.00000 0.00000 1.10990 D35 -0.95300 0.00000 -0.00000 0.00000 -0.00000 -0.95300 D36 -0.97421 0.00000 -0.00000 0.00000 0.00000 -0.97421 D37 -3.08639 -0.00000 -0.00000 0.00000 0.00000 -3.08639 D38 1.13390 0.00000 -0.00000 0.00000 -0.00000 1.13390 D39 -0.03798 -0.00000 -0.00000 0.00000 0.00000 -0.03798 D40 -3.12870 0.00000 -0.00000 0.00000 0.00000 -3.12870 D41 2.00016 0.00000 -0.00000 0.00000 -0.00000 2.00016 D42 -1.09056 0.00000 -0.00000 0.00000 0.00000 -1.09056 D43 -2.18427 0.00000 -0.00000 0.00000 -0.00000 -2.18427 D44 1.00819 0.00000 -0.00000 0.00000 0.00000 1.00819 D45 0.12625 0.00000 0.00000 0.00000 0.00001 0.12625 D46 -3.01605 0.00000 0.00000 0.00000 0.00000 -3.01605 D47 -1.90584 0.00000 0.00001 0.00000 0.00001 -1.90584 D48 1.23505 0.00000 0.00000 0.00000 0.00000 1.23505 D49 2.27162 0.00000 0.00001 -0.00000 0.00001 2.27162 D50 -0.87068 0.00000 0.00000 0.00000 0.00000 -0.87068 D51 -3.11197 0.00000 0.00000 0.00000 0.00000 -3.11197 D52 -0.02279 0.00000 0.00000 0.00000 0.00000 -0.02278 D53 -0.01918 0.00000 -0.00000 0.00000 -0.00000 -0.01918 D54 3.07000 0.00000 0.00000 0.00000 0.00000 3.07001 D55 0.04905 -0.00000 -0.00000 0.00000 -0.00000 0.04905 D56 -3.13210 0.00000 -0.00000 0.00000 -0.00000 -3.13210 D57 -3.04282 -0.00000 -0.00000 0.00000 -0.00000 -3.04282 D58 0.05921 0.00000 -0.00000 0.00000 0.00000 0.05921 D59 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D60 -0.04660 -0.00000 0.00000 -0.00000 -0.00000 -0.04660 D61 0.05175 -0.00000 -0.00000 -0.00000 -0.00000 0.05175 D62 -3.13769 -0.00000 -0.00000 -0.00000 -0.00000 -3.13769 D63 -3.11554 0.00000 0.00000 0.00000 0.00000 -3.11554 D64 0.07475 0.00000 -0.00000 0.00000 0.00000 0.07475 D65 0.07457 0.00000 -0.00000 0.00000 0.00000 0.07457 D66 -3.01833 0.00000 -0.00000 0.00000 0.00000 -3.01833 D67 -0.03479 -0.00000 0.00000 -0.00000 -0.00000 -0.03479 D68 3.05576 -0.00000 0.00000 -0.00000 -0.00000 3.05576 D69 3.06940 0.00000 0.00000 -0.00000 0.00000 3.06940 D70 -0.03178 -0.00000 -0.00000 0.00000 -0.00000 -0.03178 D71 0.06545 0.00000 -0.00000 0.00000 -0.00000 0.06545 D72 -3.12877 0.00000 -0.00000 0.00000 -0.00000 -3.12877 D73 -3.07545 0.00000 -0.00000 0.00000 -0.00000 -3.07545 D74 0.01352 0.00000 -0.00000 0.00000 -0.00000 0.01352 D75 0.00395 -0.00000 0.00000 -0.00000 0.00000 0.00395 D76 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D77 -3.13153 -0.00000 0.00001 0.00000 0.00001 -3.13152 D78 0.00136 0.00000 0.00000 0.00000 0.00000 0.00137 D79 -3.09419 0.00000 0.00005 0.00000 0.00005 -3.09414 D80 0.04760 0.00000 0.00005 0.00000 0.00005 0.04765 D81 0.05659 0.00000 0.00005 -0.00000 0.00005 0.05664 D82 -3.08481 0.00000 0.00005 -0.00000 0.00005 -3.08475 D83 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13940 D84 0.00624 0.00000 0.00000 0.00000 0.00000 0.00625 D85 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D86 -3.13555 0.00000 0.00001 0.00000 0.00001 -3.13554 D87 3.13956 -0.00000 -0.00000 -0.00000 -0.00000 3.13956 D88 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D89 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D90 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D91 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D92 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D93 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D94 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D95 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D96 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D97 3.13942 -0.00000 -0.00000 0.00000 -0.00000 3.13942 D98 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D99 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D100 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D101 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D105 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D106 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.158764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177573 5.333194 7.729905 2 9 0 -0.351521 7.447228 1.371165 3 9 0 2.903972 10.174124 4.808376 4 8 0 2.673632 5.922389 5.014508 5 1 0 1.725277 5.726955 4.971052 6 7 0 5.255025 6.051477 1.664131 7 7 0 4.960390 8.131445 2.526357 8 7 0 4.757666 7.181059 3.483373 9 7 0 1.855195 7.719841 8.754528 10 7 0 -0.053880 9.153986 15.997964 11 6 0 5.254590 7.401296 1.461661 12 6 0 4.935095 5.953396 2.945619 13 6 0 4.379441 7.547959 4.833969 14 6 0 2.861352 7.325404 5.114716 15 6 0 1.978457 8.110910 4.079272 16 6 0 1.170141 7.414019 3.170824 17 6 0 0.427651 8.135699 2.243419 18 6 0 0.418902 9.534053 2.223154 19 6 0 1.245835 10.220196 3.101492 20 6 0 2.011573 9.506171 3.986440 21 6 0 2.505820 7.839939 6.462497 22 6 0 2.171943 7.117149 7.592755 23 6 0 1.759681 5.491863 9.364246 24 6 0 1.630521 6.841448 9.745026 25 6 0 1.271106 7.316879 11.094946 26 6 0 1.085347 6.424463 12.164495 27 6 0 0.744695 6.892163 13.427081 28 6 0 0.584163 8.271546 13.640661 29 6 0 0.769403 9.173215 12.578059 30 6 0 1.109517 8.695321 11.320276 31 6 0 0.232194 8.758343 14.941468 32 1 0 5.482975 7.857332 0.507996 33 1 0 4.821903 5.044464 3.517281 34 1 0 1.139594 6.332490 3.134222 35 1 0 -0.273003 10.036673 1.548174 36 1 0 2.505503 8.916816 6.587163 37 1 0 1.620075 4.613279 9.978028 38 1 0 1.208198 5.356776 12.023947 39 1 0 0.603886 6.196970 14.246747 40 1 0 0.645872 10.237509 12.743533 41 1 0 1.252799 9.385376 10.497699 42 1 0 4.631091 8.596605 4.970864 43 1 0 4.945348 6.938576 5.541908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162334 0.000000 3 F 5.700666 5.463388 0.000000 4 O 2.822518 4.975000 4.262956 0.000000 5 H 2.823277 4.497956 4.603596 0.969258 0.000000 6 N 6.839609 5.785094 5.692973 4.231463 4.847697 7 N 6.530788 5.478961 3.689039 4.037336 4.714241 8 N 5.301369 5.534985 3.761683 2.876077 3.677362 9 N 2.617224 7.710898 4.763986 4.229471 4.278220 10 N 9.377560 14.729047 11.618797 11.769403 11.683438 11 C 7.282579 5.607029 4.941101 4.633705 5.251218 12 C 5.556795 5.714783 5.040820 3.065204 3.802181 13 C 4.259091 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966302 15 C 4.591566 3.633608 2.375925 2.479427 2.557853 16 C 5.111748 2.356974 3.647729 2.807956 2.528870 17 C 6.404513 1.357176 4.106866 4.197869 3.863401 18 C 7.145939 2.382073 3.642614 5.091127 4.873556 19 C 6.795081 3.637984 2.380124 4.916236 4.890228 20 C 5.608460 4.082048 1.384960 3.786652 3.915852 21 C 2.828045 5.851519 2.888436 2.408699 2.701547 22 C 1.789228 6.721978 4.199253 2.885568 3.000913 23 C 1.694367 8.495290 6.632414 4.465521 4.399614 24 C 2.575811 8.626528 6.090888 4.930573 4.903254 25 C 4.010011 9.859098 7.095849 6.394014 6.343202 26 C 4.695680 10.936480 8.454575 7.341461 7.255457 27 C 6.077938 12.118369 9.471843 8.685197 8.592070 28 C 6.790427 12.332701 9.327946 9.181228 9.107096 29 C 6.342972 11.394295 8.119494 8.449927 8.405769 30 C 5.033428 10.132974 6.914606 7.063874 7.035837 31 C 8.217225 13.645983 10.574611 10.608855 10.527479 32 H 8.333842 5.912241 5.523771 5.651996 6.211093 33 H 4.982173 6.094539 5.626615 2.761794 3.488314 34 H 4.816253 2.564066 4.546864 2.461083 2.020801 35 H 8.145049 2.596675 4.554226 6.133959 5.855158 36 H 3.775678 6.126084 2.214427 3.386459 3.660025 37 H 2.425518 9.273432 7.700435 5.240257 5.130414 38 H 4.402163 10.967428 8.840077 7.183290 7.081507 39 H 6.759573 12.971374 10.497190 9.465383 9.355049 40 H 7.178780 11.752073 8.250440 9.081294 9.051060 41 H 4.993603 9.466989 5.976362 6.639009 6.644630 42 H 4.927668 6.253424 2.344762 3.314359 4.083950 43 H 3.876230 6.760964 3.895390 2.543910 3.487515 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038409 6.971497 6.041498 0.000000 10 N 15.597076 14.410853 13.552062 7.626841 0.000000 11 C 1.364920 1.324102 2.093504 8.052532 15.574205 12 C 1.324457 2.218179 1.351967 6.808049 14.335179 13 C 3.613029 2.450108 1.449751 4.666063 12.118929 14 C 4.388519 3.428596 2.505618 3.796862 11.414349 15 C 4.561806 3.362126 2.990606 4.693202 12.135634 16 C 4.562119 3.911014 3.608642 5.633877 13.002354 17 C 5.289905 4.541563 4.604113 6.678725 13.800590 18 C 5.985727 4.762810 5.094076 6.929152 13.788160 19 C 5.959684 4.300184 4.659952 6.211273 13.005577 20 C 5.277121 3.566124 3.633215 5.094124 12.192901 21 C 5.812145 4.647912 3.792111 2.385612 9.960117 22 C 6.766804 5.871339 4.855622 1.346582 8.930315 23 C 8.474808 7.998041 6.813659 2.311874 7.791429 24 C 8.891678 8.053651 7.007329 1.342810 6.876356 25 C 10.315674 9.364564 8.373206 2.445627 5.400938 26 C 11.304113 10.527272 9.456227 3.728075 4.841861 27 C 12.626037 11.753029 10.726822 4.873500 3.516106 28 C 13.045418 11.945658 11.035297 5.078798 2.596666 29 C 12.205731 10.940127 10.128585 4.232095 3.517658 30 C 10.835880 9.616663 8.776049 2.844408 4.841965 31 C 14.451423 13.299768 12.419970 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010271 16.500824 33 H 2.153099 3.245083 2.137829 6.586938 14.015308 34 H 4.379145 4.266641 3.732616 5.833066 13.223504 35 H 6.815741 5.654656 6.099767 7.863108 14.478383 36 H 6.325052 4.809722 4.209347 2.559907 9.755504 37 H 9.187065 8.891716 7.656273 3.347083 7.723974 38 H 11.143842 10.582153 9.426989 4.085557 5.639543 39 H 13.415531 12.652623 11.578969 5.835184 3.499051 40 H 12.709064 11.288989 10.582972 4.869628 3.500713 41 H 10.254981 8.880365 8.145175 2.485062 5.658079 42 H 4.219176 2.510065 2.057285 4.773933 11.994022 43 H 3.989987 3.242948 2.081247 4.525522 11.799552 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367855 3.299667 1.559790 0.000000 15 C 4.253056 3.831676 2.578993 1.571199 0.000000 16 C 4.427655 4.044628 3.617126 2.578132 1.401538 17 C 4.944677 5.056934 4.761621 3.850172 2.403325 18 C 5.339701 5.808533 5.142644 4.382330 2.811178 19 C 5.167723 5.642740 4.467864 3.878503 2.437596 20 C 4.617593 4.717255 3.187428 2.598244 1.398738 21 C 5.723329 4.672135 2.499562 1.485820 2.455870 22 C 6.868316 5.530389 3.559431 2.580568 3.656441 23 C 8.849359 7.176004 5.622640 4.757526 5.902391 24 C 9.058776 7.611884 5.672230 4.815488 5.816645 25 C 10.424751 9.038552 6.993924 6.188061 7.095810 26 C 11.527681 10.001507 8.114796 7.325658 8.307381 27 C 12.797251 11.327037 9.353236 8.588559 9.507315 28 C 13.072806 11.776602 9.616940 8.875388 9.663851 29 C 12.117380 10.977437 8.697400 7.968196 8.649837 30 C 10.772577 9.606669 7.353980 6.592008 7.316333 31 C 14.448918 13.186561 10.992098 10.272820 11.020703 32 H 1.081483 3.141202 4.475214 5.327075 5.009986 33 H 3.157127 1.079707 2.863028 3.405620 4.219492 34 H 4.568698 3.819045 3.855271 2.805830 2.181648 35 H 6.124294 6.763895 6.215736 5.467666 3.896677 36 H 6.010411 5.286361 2.908453 2.197116 2.686406 37 H 9.670121 7.889236 6.533590 5.705103 6.867109 38 H 11.494139 9.831671 8.158054 7.371966 8.443720 39 H 13.657886 12.105130 10.231343 9.474360 10.436961 40 H 12.512594 11.521727 9.150652 8.460943 9.020401 41 H 10.079727 9.075886 6.725313 5.983931 6.583848 42 H 3.759257 3.343739 1.087072 2.183717 2.840300 43 H 4.118028 2.776941 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398527 0.000000 19 C 2.808054 2.398092 1.387837 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577786 4.712418 5.019689 4.306917 3.025139 22 C 4.543700 5.717989 6.143874 5.536968 4.328816 23 C 6.511583 7.711702 8.314576 7.864048 6.715572 24 C 6.615128 7.706886 8.080637 7.463274 6.356670 25 C 7.925360 8.929245 9.184269 8.504422 7.474768 26 C 9.048344 10.089036 10.437622 9.827073 8.788367 27 C 10.278333 11.257051 11.515802 10.860235 9.877435 28 C 10.521226 11.399126 11.488285 10.738208 9.836960 29 C 9.578696 10.392210 10.367116 9.546123 8.687333 30 C 8.249786 9.119619 9.161771 8.360157 7.433461 31 C 11.884233 12.714808 12.743316 11.972865 11.123762 32 H 5.087998 5.352148 5.603392 5.501155 5.183520 33 H 4.366943 5.521586 6.420093 6.304708 5.293854 34 H 1.082580 2.133532 3.405796 3.889296 3.399835 35 H 3.404992 2.141957 1.089476 2.180217 3.383173 36 H 3.963958 4.878087 4.876419 3.928799 2.712023 37 H 7.374592 8.582162 9.262554 8.880559 7.745502 38 H 9.089086 10.197568 10.683079 10.161913 9.080992 39 H 11.156967 12.160165 12.479468 11.866556 10.872272 40 H 9.994184 10.710632 10.546314 9.660704 8.893069 41 H 7.587897 8.389023 8.317788 7.443175 6.556434 42 H 4.076374 5.031928 5.115785 4.194109 2.942495 43 H 4.483333 5.720378 6.183797 5.514622 4.197506 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806617 2.439200 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822624 3.621704 2.562169 1.475635 0.000000 26 C 6.044345 4.749875 3.027518 2.514940 1.405292 27 C 7.246052 6.010575 4.415616 3.787452 2.428239 28 C 7.443460 6.358525 5.234138 4.279722 2.804273 29 C 6.495604 5.572054 4.986141 3.768918 2.428439 30 C 5.126340 4.184948 3.809318 2.487912 1.406053 31 C 8.826426 7.775585 6.641424 5.712514 4.237085 32 H 6.657314 7.855229 9.894015 10.059629 11.406816 33 H 4.674742 5.284676 6.615464 7.224878 8.671392 34 H 3.900818 4.643269 6.316989 6.648516 8.022433 35 H 6.057892 7.144111 9.267042 9.001180 10.046014 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945970 38 H 6.227331 4.864482 2.719631 2.752470 2.170024 39 H 8.179930 6.897908 5.066740 4.662062 3.410751 40 H 6.975613 6.212572 5.931383 4.636142 3.411574 41 H 4.499033 3.798471 4.086696 2.679694 2.153072 42 H 2.704494 3.887224 6.098050 5.905643 7.101520 43 H 2.758846 3.453931 5.181864 5.353850 6.669287 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540583 13.794405 14.022725 13.024428 11.693364 33 H 9.520533 10.873902 11.439201 10.750211 9.380687 34 H 9.030904 10.315624 10.698303 9.868779 8.520290 35 H 11.295992 12.330128 12.250659 11.112629 9.960148 36 H 6.271786 7.347390 7.338921 6.242645 4.939656 37 H 2.889111 4.225585 5.279291 5.317596 4.327282 38 H 1.083883 2.130970 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400867 2.146294 1.083207 42 H 8.308961 9.461332 9.573331 8.550704 7.261286 43 H 7.682615 8.934405 9.294436 8.481718 7.154669 31 32 33 34 35 31 C 0.000000 32 H 15.385306 0.000000 33 H 12.859641 4.171935 0.000000 34 H 12.087977 5.299733 3.919840 0.000000 35 H 13.463642 6.242017 7.399838 4.269889 0.000000 36 H 8.659530 6.851578 5.457563 4.524074 5.862217 37 H 6.613888 10.729743 7.223495 7.072780 10.200950 38 H 4.586411 12.535694 9.247690 8.943373 11.568803 39 H 2.679818 14.673636 11.586257 11.126255 13.295337 40 H 2.681413 13.370534 11.381155 10.384209 11.234800 41 H 4.602378 10.955523 8.961488 7.972059 9.101992 42 H 10.899055 4.603197 3.842788 4.548628 6.151320 43 H 10.671321 5.145234 2.775250 4.544013 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549990 0.000000 38 H 6.626877 2.215450 0.000000 39 H 8.347630 4.665048 2.451929 0.000000 40 H 6.565315 6.342638 4.965437 4.311307 0.000000 41 H 4.132930 4.814339 4.308252 4.964109 2.477551 42 H 2.689439 7.071407 8.482846 10.393201 8.887572 43 H 3.310413 6.011956 7.647562 9.755639 9.012872 41 42 43 41 H 0.000000 42 H 6.525406 0.000000 43 H 6.646925 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099222 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6847476963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1752 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1721 223. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000858 -0.000000115 -0.000000353 2 9 -0.000000656 0.000001902 0.000000202 3 9 0.000000906 0.000000047 0.000000374 4 8 -0.000000901 0.000000129 -0.000000301 5 1 -0.000000974 0.000000483 -0.000000257 6 7 -0.000001169 -0.000000464 -0.000000601 7 7 -0.000000222 -0.000000499 -0.000000163 8 7 -0.000000529 -0.000000528 -0.000000334 9 7 0.000000236 -0.000000137 0.000000068 10 7 0.000001588 -0.000000521 0.000000460 11 6 -0.000000639 -0.000000449 -0.000000340 12 6 -0.000001092 -0.000000469 -0.000000548 13 6 -0.000000248 -0.000000588 -0.000000231 14 6 -0.000000275 -0.000000040 -0.000000177 15 6 -0.000000098 0.000000556 0.000000102 16 6 -0.000000402 0.000001005 0.000000133 17 6 -0.000000228 0.000001463 0.000000283 18 6 0.000000355 0.000001552 0.000000505 19 6 0.000000727 0.000000915 0.000000532 20 6 0.000000424 0.000000481 0.000000252 21 6 0.000000060 -0.000000061 0.000000003 22 6 -0.000000132 -0.000000150 -0.000000076 23 6 -0.000000617 -0.000000235 -0.000000298 24 6 -0.000000021 -0.000000225 -0.000000068 25 6 0.000000313 -0.000000279 0.000000047 26 6 0.000000050 -0.000000390 -0.000000088 27 6 0.000000367 -0.000000446 0.000000042 28 6 0.000000979 -0.000000427 0.000000258 29 6 0.000001253 -0.000000302 0.000000385 30 6 0.000000926 -0.000000272 0.000000269 31 6 0.000001302 -0.000000450 0.000000427 32 1 -0.000000546 -0.000000374 -0.000000298 33 1 -0.000001414 -0.000000579 -0.000000669 34 1 -0.000000920 0.000001035 -0.000000099 35 1 0.000000455 0.000001859 0.000000630 36 1 0.000000528 -0.000000091 0.000000179 37 1 -0.000000928 -0.000000260 -0.000000420 38 1 -0.000000412 -0.000000412 -0.000000256 39 1 0.000000165 -0.000000512 -0.000000059 40 1 0.000001708 -0.000000287 0.000000581 41 1 0.000001122 -0.000000189 0.000000384 42 1 0.000000216 -0.000000735 -0.000000098 43 1 -0.000000400 -0.000000941 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000015 Search for a local minimum. Step number 31 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 DE= -1.36D-11 DEPred=-1.16D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00306 0.00514 0.00613 0.00881 Eigenvalues --- 0.01194 0.01458 0.01486 0.01609 0.01733 Eigenvalues --- 0.01757 0.01785 0.01951 0.01996 0.02016 Eigenvalues --- 0.02019 0.02082 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02152 0.02159 0.02166 0.02245 Eigenvalues --- 0.02279 0.02314 0.02379 0.02418 0.02440 Eigenvalues --- 0.02494 0.03928 0.04752 0.04884 0.05467 Eigenvalues --- 0.05743 0.06460 0.06634 0.07253 0.07594 Eigenvalues --- 0.07761 0.08247 0.09432 0.11790 0.12864 Eigenvalues --- 0.14698 0.15349 0.15788 0.15962 0.15980 Eigenvalues --- 0.15999 0.16004 0.16007 0.16024 0.16134 Eigenvalues --- 0.16223 0.17466 0.18921 0.19756 0.22036 Eigenvalues --- 0.22615 0.22850 0.23045 0.23423 0.23776 Eigenvalues --- 0.23970 0.24013 0.24228 0.24722 0.24942 Eigenvalues --- 0.25050 0.25152 0.25322 0.25700 0.25824 Eigenvalues --- 0.26613 0.28211 0.31178 0.33104 0.33766 Eigenvalues --- 0.34445 0.34696 0.34978 0.35033 0.35291 Eigenvalues --- 0.35383 0.35401 0.35468 0.35564 0.35683 Eigenvalues --- 0.35920 0.35991 0.36188 0.36726 0.38687 Eigenvalues --- 0.39195 0.39683 0.40450 0.41271 0.41910 Eigenvalues --- 0.42343 0.42436 0.44139 0.44781 0.44923 Eigenvalues --- 0.45390 0.45894 0.46118 0.46172 0.47898 Eigenvalues --- 0.48269 0.49455 0.50502 0.50569 0.51115 Eigenvalues --- 0.52344 0.52916 0.53441 0.54491 0.55409 Eigenvalues --- 0.58736 0.65089 1.25629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.15352331D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64846 0.35154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 -0.00000 -0.00000 0.00000 -0.00000 3.38115 R2 3.20189 -0.00000 0.00000 -0.00000 0.00000 3.20189 R3 2.56469 0.00000 0.00000 -0.00000 0.00000 2.56469 R4 2.61720 0.00000 -0.00000 0.00000 0.00000 2.61720 R5 1.83163 -0.00000 0.00000 -0.00000 -0.00000 1.83163 R6 2.68164 -0.00000 -0.00000 0.00000 -0.00000 2.68164 R7 2.57932 -0.00000 -0.00000 0.00000 -0.00000 2.57932 R8 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R9 2.57739 -0.00000 -0.00000 -0.00000 -0.00000 2.57739 R10 2.50219 0.00000 0.00000 -0.00000 0.00000 2.50219 R11 2.55485 -0.00000 -0.00000 0.00000 -0.00000 2.55485 R12 2.73963 -0.00000 -0.00000 0.00000 0.00000 2.73963 R13 2.54467 0.00000 0.00000 -0.00000 -0.00000 2.54467 R14 2.53754 -0.00000 -0.00000 0.00000 0.00000 2.53754 R15 2.19936 -0.00000 -0.00000 0.00000 -0.00000 2.19936 R16 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94758 -0.00000 0.00000 -0.00000 -0.00000 2.94758 R19 2.05427 -0.00000 -0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R21 2.96914 -0.00000 0.00000 -0.00000 0.00000 2.96914 R22 2.80779 0.00000 -0.00000 0.00000 -0.00000 2.80779 R23 2.64852 -0.00000 -0.00000 -0.00000 -0.00000 2.64852 R24 2.64323 -0.00000 -0.00000 -0.00000 -0.00000 2.64323 R25 2.62678 0.00000 0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R28 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R29 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R30 2.59059 -0.00000 0.00000 -0.00000 -0.00000 2.59059 R31 2.61260 0.00000 0.00000 0.00000 0.00000 2.61260 R32 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R33 2.66113 0.00000 0.00000 -0.00000 0.00000 2.66113 R34 2.04242 -0.00000 0.00000 0.00000 0.00000 2.04242 R35 2.78855 -0.00000 0.00000 -0.00000 0.00000 2.78855 R36 2.65562 0.00000 0.00000 -0.00000 -0.00000 2.65562 R37 2.65706 -0.00000 0.00000 -0.00000 0.00000 2.65706 R38 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R39 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R40 2.65511 0.00000 0.00000 -0.00000 -0.00000 2.65511 R41 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R42 2.65669 0.00000 -0.00000 0.00000 -0.00000 2.65669 R43 2.70762 0.00000 -0.00000 0.00000 0.00000 2.70762 R44 2.62262 0.00000 -0.00000 0.00000 -0.00000 2.62262 R45 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 -0.00000 0.00000 -0.00000 2.04697 A1 1.55059 0.00000 0.00000 -0.00000 0.00000 1.55059 A2 1.90917 0.00000 0.00000 -0.00000 0.00000 1.90917 A3 1.78921 -0.00000 0.00000 -0.00000 -0.00000 1.78921 A4 1.78543 0.00000 -0.00000 0.00000 0.00000 1.78543 A5 1.91149 -0.00000 0.00000 -0.00000 -0.00000 1.91149 A6 2.11311 -0.00000 -0.00000 0.00000 -0.00000 2.11311 A7 2.25829 0.00000 -0.00000 0.00000 0.00000 2.25829 A8 1.96381 -0.00000 0.00000 -0.00000 0.00000 1.96381 A9 2.01100 0.00000 0.00000 0.00000 0.00000 2.01100 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12169 -0.00000 -0.00000 0.00000 -0.00000 2.12169 A12 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A13 2.21423 -0.00000 -0.00000 0.00000 -0.00000 2.21423 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.96653 0.00000 -0.00000 0.00000 -0.00000 1.96653 A16 1.87660 -0.00000 0.00000 -0.00000 -0.00000 1.87660 A17 1.90444 0.00000 -0.00000 0.00000 0.00000 1.90444 A18 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A19 1.88391 0.00000 -0.00000 0.00000 0.00000 1.88391 A20 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A21 1.83082 0.00000 0.00000 0.00000 0.00000 1.83082 A22 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.95496 0.00000 0.00000 0.00000 0.00000 1.95496 A24 1.93580 0.00000 -0.00000 0.00000 0.00000 1.93580 A25 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A26 1.86524 -0.00000 -0.00000 -0.00000 -0.00000 1.86523 A27 2.09746 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A28 2.12837 0.00000 -0.00000 0.00000 0.00000 2.12837 A29 2.05628 0.00000 0.00000 -0.00000 0.00000 2.05628 A30 2.07415 -0.00000 -0.00000 0.00000 -0.00000 2.07415 A31 2.13523 0.00000 0.00000 -0.00000 0.00000 2.13523 A32 2.07265 -0.00000 -0.00000 0.00000 -0.00000 2.07265 A33 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06245 A34 2.08784 0.00000 -0.00000 0.00000 0.00000 2.08784 A35 2.13191 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 -0.00000 0.00000 -0.00000 -0.00000 2.07309 A37 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 A38 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A39 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A40 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A41 2.08497 0.00000 -0.00000 0.00000 0.00000 2.08497 A42 2.15217 0.00000 -0.00000 0.00000 -0.00000 2.15217 A43 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A44 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A45 2.01003 -0.00000 -0.00000 0.00000 -0.00000 2.01003 A46 1.96152 0.00000 0.00000 -0.00000 -0.00000 1.96152 A47 2.19342 0.00000 0.00000 -0.00000 0.00000 2.19342 A48 2.12721 -0.00000 -0.00000 0.00000 -0.00000 2.12721 A49 1.95324 -0.00000 -0.00000 0.00000 -0.00000 1.95324 A50 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A51 2.23148 0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99557 0.00000 -0.00000 0.00000 -0.00000 1.99557 A53 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A54 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 A55 2.12215 0.00000 0.00000 -0.00000 0.00000 2.12215 A56 2.08341 -0.00000 -0.00000 -0.00000 -0.00000 2.08341 A57 2.07763 0.00000 -0.00000 0.00000 -0.00000 2.07763 A58 2.10652 0.00000 0.00000 -0.00000 0.00000 2.10652 A59 2.10816 0.00000 0.00000 0.00000 0.00000 2.10817 A60 2.06849 -0.00000 -0.00000 0.00000 -0.00000 2.06849 A61 2.09073 -0.00000 0.00000 -0.00000 0.00000 2.09073 A62 2.09823 0.00000 -0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 -0.00000 -0.00000 0.00000 0.00000 2.09422 A64 2.09406 -0.00000 -0.00000 0.00000 -0.00000 2.09406 A65 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A66 2.09516 -0.00000 0.00000 -0.00000 0.00000 2.09516 A67 2.09030 -0.00000 0.00000 -0.00000 0.00000 2.09030 A68 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A69 2.09936 0.00000 -0.00000 0.00000 0.00000 2.09936 A70 2.10713 0.00000 0.00000 -0.00000 0.00000 2.10713 A71 2.08018 0.00000 -0.00000 0.00000 -0.00000 2.08018 A72 2.09587 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A73 3.14181 0.00000 -0.00000 -0.00000 -0.00000 3.14181 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00669 0.00000 0.00000 -0.00000 0.00000 -0.00669 D2 3.08657 0.00000 0.00000 -0.00000 0.00000 3.08657 D3 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D4 3.13753 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.91183 -0.00000 0.00000 -0.00000 0.00000 -2.91183 D6 -0.81134 0.00000 0.00000 -0.00000 0.00000 -0.81134 D7 1.28323 -0.00000 0.00000 -0.00000 0.00000 1.28323 D8 0.00212 0.00000 -0.00000 0.00000 0.00000 0.00212 D9 3.13631 0.00000 -0.00000 0.00000 0.00000 3.13631 D10 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D11 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D12 -0.00316 0.00000 -0.00000 0.00000 -0.00000 -0.00316 D13 -3.12089 -0.00000 0.00000 -0.00000 0.00000 -3.12089 D14 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D15 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D16 0.00479 -0.00000 -0.00000 0.00000 0.00000 0.00479 D17 -3.13690 -0.00000 -0.00000 0.00000 0.00000 -3.13690 D18 3.11993 0.00000 -0.00000 0.00000 -0.00000 3.11993 D19 -0.02175 0.00000 -0.00000 0.00000 -0.00000 -0.02175 D20 1.78944 -0.00000 0.00000 0.00000 0.00000 1.78944 D21 -0.32658 0.00000 0.00000 0.00000 0.00000 -0.32658 D22 -2.40154 0.00000 -0.00000 0.00000 0.00000 -2.40153 D23 -1.32305 -0.00000 0.00000 -0.00000 0.00000 -1.32305 D24 2.84412 0.00000 0.00000 -0.00000 0.00000 2.84412 D25 0.76916 0.00000 0.00000 0.00000 0.00000 0.76916 D26 0.01021 -0.00000 -0.00000 0.00000 -0.00000 0.01021 D27 -3.08515 -0.00000 -0.00000 0.00000 -0.00000 -3.08515 D28 -0.00921 0.00000 0.00000 -0.00000 0.00000 -0.00921 D29 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D30 1.12981 0.00000 -0.00000 0.00000 0.00000 1.12981 D31 -0.98237 0.00000 -0.00000 0.00000 0.00000 -0.98237 D32 -3.04527 0.00000 0.00000 0.00000 0.00000 -3.04527 D33 -3.06110 -0.00000 -0.00000 0.00000 0.00000 -3.06110 D34 1.10990 -0.00000 -0.00000 0.00000 0.00000 1.10990 D35 -0.95300 0.00000 0.00000 0.00000 0.00000 -0.95300 D36 -0.97421 -0.00000 -0.00000 0.00000 0.00000 -0.97421 D37 -3.08639 -0.00000 -0.00000 0.00000 0.00000 -3.08639 D38 1.13390 0.00000 0.00000 0.00000 0.00000 1.13390 D39 -0.03798 -0.00000 -0.00000 0.00000 0.00000 -0.03798 D40 -3.12870 -0.00000 -0.00000 0.00000 0.00000 -3.12870 D41 2.00016 0.00000 0.00000 0.00000 0.00000 2.00016 D42 -1.09056 0.00000 -0.00000 0.00000 0.00000 -1.09056 D43 -2.18427 -0.00000 0.00000 0.00000 0.00000 -2.18427 D44 1.00819 -0.00000 -0.00000 0.00000 0.00000 1.00820 D45 0.12625 -0.00000 -0.00000 0.00000 -0.00000 0.12625 D46 -3.01605 -0.00000 -0.00000 0.00000 -0.00000 -3.01605 D47 -1.90584 -0.00000 -0.00000 -0.00000 -0.00000 -1.90584 D48 1.23505 -0.00000 -0.00000 0.00000 -0.00000 1.23505 D49 2.27162 -0.00000 -0.00000 -0.00000 -0.00000 2.27162 D50 -0.87068 -0.00000 -0.00000 -0.00000 -0.00000 -0.87068 D51 -3.11197 -0.00000 -0.00000 0.00000 -0.00000 -3.11197 D52 -0.02278 -0.00000 -0.00000 0.00000 -0.00000 -0.02278 D53 -0.01918 -0.00000 0.00000 -0.00000 0.00000 -0.01918 D54 3.07001 0.00000 -0.00000 0.00000 0.00000 3.07001 D55 0.04905 0.00000 0.00000 -0.00000 0.00000 0.04905 D56 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D57 -3.04282 -0.00000 0.00000 0.00000 0.00000 -3.04282 D58 0.05921 0.00000 -0.00000 0.00000 0.00000 0.05921 D59 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D60 -0.04660 -0.00000 0.00000 -0.00000 -0.00000 -0.04660 D61 0.05175 -0.00000 0.00000 -0.00000 -0.00000 0.05175 D62 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D63 -3.11554 -0.00000 -0.00000 0.00000 0.00000 -3.11554 D64 0.07475 0.00000 -0.00000 0.00000 0.00000 0.07475 D65 0.07457 0.00000 -0.00000 0.00000 0.00000 0.07457 D66 -3.01833 0.00000 -0.00000 0.00000 0.00000 -3.01833 D67 -0.03479 -0.00000 0.00000 -0.00000 -0.00000 -0.03479 D68 3.05576 -0.00000 0.00000 -0.00000 -0.00000 3.05576 D69 3.06940 0.00000 -0.00000 -0.00000 -0.00000 3.06940 D70 -0.03178 -0.00000 0.00000 -0.00000 -0.00000 -0.03178 D71 0.06545 -0.00000 0.00000 0.00000 0.00000 0.06545 D72 -3.12877 0.00000 0.00000 0.00000 0.00000 -3.12877 D73 -3.07545 -0.00000 0.00000 0.00000 0.00000 -3.07545 D74 0.01352 -0.00000 0.00000 0.00000 0.00000 0.01352 D75 0.00395 0.00000 -0.00000 -0.00000 -0.00000 0.00395 D76 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D77 -3.13152 0.00000 -0.00000 -0.00000 -0.00000 -3.13152 D78 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D79 -3.09414 -0.00000 -0.00002 -0.00000 -0.00002 -3.09416 D80 0.04765 -0.00000 -0.00002 0.00000 -0.00002 0.04763 D81 0.05664 -0.00000 -0.00002 -0.00000 -0.00002 0.05662 D82 -3.08475 -0.00000 -0.00002 -0.00000 -0.00002 -3.08477 D83 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D84 0.00625 -0.00000 -0.00000 0.00000 -0.00000 0.00625 D85 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D86 -3.13554 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D87 3.13956 0.00000 0.00000 -0.00000 0.00000 3.13956 D88 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D89 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D90 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D93 3.13696 0.00000 0.00000 -0.00000 0.00000 3.13696 D94 -0.00329 0.00000 0.00000 -0.00000 0.00000 -0.00329 D95 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D96 3.14111 0.00000 -0.00000 -0.00000 -0.00000 3.14111 D97 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D98 -0.00181 0.00000 0.00000 -0.00000 0.00000 -0.00181 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D101 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.471437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177580 5.333194 7.729907 2 9 0 -0.351524 7.447220 1.371172 3 9 0 2.903969 10.174124 4.808375 4 8 0 2.673639 5.922388 5.014509 5 1 0 1.725283 5.726952 4.971054 6 7 0 5.255025 6.051484 1.664127 7 7 0 4.960388 8.131450 2.526355 8 7 0 4.757667 7.181063 3.483371 9 7 0 1.855198 7.719840 8.754529 10 7 0 -0.053886 9.153988 15.997961 11 6 0 5.254588 7.401303 1.461658 12 6 0 4.935097 5.953401 2.945615 13 6 0 4.379443 7.547962 4.833967 14 6 0 2.861355 7.325404 5.114717 15 6 0 1.978457 8.110908 4.079274 16 6 0 1.170140 7.414015 3.170828 17 6 0 0.427648 8.135692 2.243423 18 6 0 0.418895 9.534046 2.223158 19 6 0 1.245829 10.220191 3.101495 20 6 0 2.011570 9.506168 3.986441 21 6 0 2.505824 7.839938 6.462497 22 6 0 2.171947 7.117149 7.592756 23 6 0 1.759686 5.491863 9.364247 24 6 0 1.630524 6.841447 9.745026 25 6 0 1.271107 7.316879 11.094946 26 6 0 1.085327 6.424462 12.164490 27 6 0 0.744673 6.892163 13.427075 28 6 0 0.584160 8.271547 13.640659 29 6 0 0.769421 9.173218 12.578062 30 6 0 1.109536 8.695322 11.320280 31 6 0 0.232190 8.758345 14.941466 32 1 0 5.482971 7.857340 0.507993 33 1 0 4.821907 5.044468 3.517277 34 1 0 1.139596 6.332485 3.134226 35 1 0 -0.273012 10.036664 1.548180 36 1 0 2.505506 8.916815 6.587163 37 1 0 1.620082 4.613278 9.978029 38 1 0 1.208161 5.356774 12.023939 39 1 0 0.603847 6.196969 14.246738 40 1 0 0.645906 10.237513 12.743539 41 1 0 1.252835 9.385378 10.497707 42 1 0 4.631091 8.596608 4.970862 43 1 0 4.945353 6.938580 5.541905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162331 0.000000 3 F 5.700666 5.463388 0.000000 4 O 2.822519 4.975000 4.262956 0.000000 5 H 2.823276 4.497956 4.603596 0.969258 0.000000 6 N 6.839612 5.785093 5.692971 4.231463 4.847697 7 N 6.530790 5.478963 3.689037 4.037337 4.714241 8 N 5.301371 5.534985 3.761682 2.876077 3.677362 9 N 2.617224 7.710895 4.763986 4.229471 4.278219 10 N 9.377560 14.729040 11.618796 11.769403 11.683437 11 C 7.282581 5.607030 4.941099 4.633706 5.251219 12 C 5.556798 5.714781 5.040819 3.065204 3.802181 13 C 4.259092 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966302 15 C 4.591565 3.633608 2.375925 2.479427 2.557853 16 C 5.111746 2.356974 3.647729 2.807956 2.528869 17 C 6.404511 1.357176 4.106866 4.197869 3.863400 18 C 7.145937 2.382073 3.642614 5.091127 4.873555 19 C 6.795079 3.637984 2.380124 4.916236 4.890228 20 C 5.608459 4.082048 1.384960 3.786652 3.915852 21 C 2.828045 5.851518 2.888436 2.408699 2.701547 22 C 1.789228 6.721976 4.199253 2.885568 3.000912 23 C 1.694367 8.495286 6.632414 4.465522 4.399613 24 C 2.575811 8.626524 6.090888 4.930573 4.903253 25 C 4.010011 9.859093 7.095848 6.394014 6.343201 26 C 4.695681 10.936467 8.454576 7.341461 7.255452 27 C 6.077938 12.118356 9.471844 8.685197 8.592067 28 C 6.790427 12.332694 9.327945 9.181228 9.107095 29 C 6.342973 11.394296 8.119491 8.449927 8.405771 30 C 5.033428 10.132976 6.914604 7.063875 7.035839 31 C 8.217225 13.645976 10.574609 10.608855 10.527477 32 H 8.333844 5.912242 5.523769 5.651997 6.211093 33 H 4.982176 6.094537 5.626614 2.761794 3.488314 34 H 4.816251 2.564066 4.546864 2.461082 2.020801 35 H 8.145047 2.596675 4.554226 6.133959 5.855158 36 H 3.775678 6.126084 2.214427 3.386459 3.660025 37 H 2.425518 9.273428 7.700435 5.240257 5.130413 38 H 4.402164 10.967408 8.840079 7.183291 7.081500 39 H 6.759573 12.971356 10.497191 9.465383 9.355044 40 H 7.178780 11.752078 8.250436 9.081294 9.051063 41 H 4.993603 9.466999 5.976358 6.639009 6.644635 42 H 4.927669 6.253425 2.344762 3.314359 4.083950 43 H 3.876233 6.760964 3.895390 2.543910 3.487515 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038410 6.971498 6.041499 0.000000 10 N 15.597079 14.410854 13.552064 7.626840 0.000000 11 C 1.364920 1.324102 2.093504 8.052532 15.574206 12 C 1.324457 2.218179 1.351967 6.808051 14.335182 13 C 3.613029 2.450108 1.449751 4.666065 12.118931 14 C 4.388519 3.428596 2.505618 3.796862 11.414349 15 C 4.561805 3.362127 2.990606 4.693201 12.135631 16 C 4.562118 3.911015 3.608642 5.633875 13.002350 17 C 5.289904 4.541564 4.604113 6.678722 13.800584 18 C 5.985725 4.762810 5.094076 6.929149 13.788153 19 C 5.959682 4.300184 4.659951 6.211270 13.005571 20 C 5.277120 3.566123 3.633214 5.094122 12.192897 21 C 5.812145 4.647912 3.792111 2.385612 9.960116 22 C 6.766805 5.871340 4.855623 1.346582 8.930315 23 C 8.474811 7.998043 6.813662 2.311874 7.791429 24 C 8.891681 8.053653 7.007331 1.342810 6.876356 25 C 10.315676 9.364565 8.373209 2.445627 5.400938 26 C 11.304120 10.527278 9.456234 3.728075 4.841861 27 C 12.626044 11.753034 10.726828 4.873500 3.516106 28 C 13.045421 11.945659 11.035299 5.078798 2.596666 29 C 12.205730 10.940123 10.128583 4.232094 3.517658 30 C 10.835878 9.616659 8.776046 2.844408 4.841965 31 C 14.451426 13.299769 12.419972 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010272 16.500824 33 H 2.153099 3.245083 2.137829 6.586941 14.015313 34 H 4.379145 4.266642 3.732616 5.833064 13.223500 35 H 6.815739 5.654657 6.099767 7.863105 14.478374 36 H 6.325051 4.809721 4.209346 2.559907 9.755503 37 H 9.187068 8.891718 7.656275 3.347083 7.723976 38 H 11.143853 10.582162 9.427001 4.085558 5.639543 39 H 13.415540 12.652630 11.578978 5.835184 3.499051 40 H 12.709060 11.288982 10.582967 4.869627 3.500713 41 H 10.254975 8.880357 8.145168 2.485061 5.658079 42 H 4.219176 2.510065 2.057285 4.773934 11.994023 43 H 3.989988 3.242948 2.081247 4.525525 11.799556 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367855 3.299666 1.559790 0.000000 15 C 4.253056 3.831675 2.578993 1.571199 0.000000 16 C 4.427655 4.044627 3.617126 2.578132 1.401538 17 C 4.944677 5.056932 4.761621 3.850172 2.403325 18 C 5.339700 5.808531 5.142645 4.382330 2.811178 19 C 5.167721 5.642738 4.467864 3.878502 2.437596 20 C 4.617591 4.717254 3.187428 2.598244 1.398737 21 C 5.723329 4.672135 2.499562 1.485820 2.455869 22 C 6.868316 5.530390 3.559432 2.580568 3.656440 23 C 8.849362 7.176008 5.622642 4.757526 5.902389 24 C 9.058778 7.611887 5.672233 4.815488 5.816643 25 C 10.424753 9.038555 6.993927 6.188062 7.095807 26 C 11.527687 10.001514 8.114803 7.325659 8.307377 27 C 12.797256 11.327044 9.353242 8.588559 9.507311 28 C 13.072807 11.776605 9.616942 8.875388 9.663848 29 C 12.117377 10.977436 8.697397 7.968195 8.649836 30 C 10.772574 9.606667 7.353977 6.592007 7.316333 31 C 14.448919 13.186564 10.992100 10.272820 11.020700 32 H 1.081483 3.141202 4.475214 5.327075 5.009986 33 H 3.157127 1.079707 2.863028 3.405620 4.219491 34 H 4.568699 3.819045 3.855271 2.805830 2.181648 35 H 6.124294 6.763894 6.215736 5.467666 3.896676 36 H 6.010410 5.286361 2.908453 2.197116 2.686406 37 H 9.670124 7.889240 6.533592 5.705103 6.867108 38 H 11.494149 9.831683 8.158066 7.371968 8.443715 39 H 13.657894 12.105140 10.231352 9.474361 10.436955 40 H 12.512589 11.521722 9.150646 8.460941 9.020401 41 H 10.079720 9.075880 6.725305 5.983930 6.583850 42 H 3.759257 3.343739 1.087072 2.183717 2.840300 43 H 4.118028 2.776942 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398528 0.000000 19 C 2.808054 2.398092 1.387837 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577786 4.712417 5.019688 4.306917 3.025139 22 C 4.543698 5.717987 6.143872 5.536966 4.328815 23 C 6.511580 7.711699 8.314572 7.864045 6.715571 24 C 6.615124 7.706882 8.080633 7.463271 6.356669 25 C 7.925357 8.929240 9.184264 8.504418 7.474765 26 C 9.048335 10.089025 10.437611 9.827065 8.788363 27 C 10.278325 11.257040 11.515790 10.860227 9.877430 28 C 10.521222 11.399120 11.488279 10.738203 9.836957 29 C 9.578696 10.392210 10.367116 9.546122 8.687332 30 C 8.249787 9.119621 9.161772 8.360157 7.433460 31 C 11.884229 12.714802 12.743309 11.972860 11.123758 32 H 5.087999 5.352148 5.603391 5.501154 5.183518 33 H 4.366941 5.521584 6.420091 6.304706 5.293853 34 H 1.082580 2.133532 3.405796 3.889296 3.399834 35 H 3.404992 2.141957 1.089476 2.180217 3.383173 36 H 3.963958 4.878086 4.876418 3.928799 2.712022 37 H 7.374589 8.582158 9.262550 8.880556 7.745500 38 H 9.089074 10.197553 10.683064 10.161903 9.080987 39 H 11.156956 12.160150 12.479453 11.866545 10.872266 40 H 9.994187 10.710636 10.546318 9.660705 8.893069 41 H 7.587903 8.389031 8.317795 7.443179 6.556435 42 H 4.076375 5.031929 5.115785 4.194110 2.942495 43 H 4.483333 5.720378 6.183797 5.514622 4.197507 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806617 2.439200 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822624 3.621704 2.562169 1.475635 0.000000 26 C 6.044345 4.749875 3.027518 2.514940 1.405292 27 C 7.246053 6.010575 4.415616 3.787452 2.428239 28 C 7.443460 6.358525 5.234139 4.279722 2.804273 29 C 6.495603 5.572053 4.986141 3.768918 2.428439 30 C 5.126339 4.184947 3.809319 2.487912 1.406054 31 C 8.826426 7.775585 6.641425 5.712514 4.237085 32 H 6.657314 7.855229 9.894017 10.059631 11.406817 33 H 4.674742 5.284678 6.615468 7.224882 8.671395 34 H 3.900818 4.643267 6.316986 6.648513 8.022430 35 H 6.057892 7.144109 9.267038 9.001175 10.046008 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945971 38 H 6.227333 4.864483 2.719631 2.752470 2.170024 39 H 8.179931 6.897909 5.066740 4.662062 3.410751 40 H 6.975611 6.212572 5.931384 4.636142 3.411574 41 H 4.499031 3.798470 4.086697 2.679694 2.153072 42 H 2.704494 3.887225 6.098052 5.905645 7.101521 43 H 2.758847 3.453933 5.181868 5.353854 6.669292 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540588 13.794409 14.022726 13.024425 11.693361 33 H 9.520542 10.873910 11.439205 10.750211 9.380687 34 H 9.030895 10.315616 10.698299 9.868780 8.520292 35 H 11.295979 12.330115 12.250651 11.112628 9.960149 36 H 6.271787 7.347390 7.338920 6.242643 4.939654 37 H 2.889111 4.225586 5.279293 5.317598 4.327283 38 H 1.083883 2.130969 3.391027 3.881338 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880148 3.400867 2.146294 1.083207 42 H 8.308968 9.461338 9.573333 8.550699 7.261281 43 H 7.682627 8.934415 9.294441 8.481716 7.154666 31 32 33 34 35 31 C 0.000000 32 H 15.385306 0.000000 33 H 12.859645 4.171935 0.000000 34 H 12.087973 5.299735 3.919838 0.000000 35 H 13.463634 6.242017 7.399836 4.269889 0.000000 36 H 8.659529 6.851577 5.457563 4.524074 5.862216 37 H 6.613889 10.729746 7.223499 7.072777 10.200946 38 H 4.586411 12.535703 9.247703 8.943361 11.568785 39 H 2.679818 14.673643 11.586269 11.126244 13.295319 40 H 2.681414 13.370528 11.381152 10.384212 11.234804 41 H 4.602378 10.955516 8.961483 7.972065 9.102000 42 H 10.899056 4.603197 3.842788 4.548629 6.151320 43 H 10.671326 5.145233 2.775251 4.544013 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626880 2.215449 0.000000 39 H 8.347631 4.665049 2.451929 0.000000 40 H 6.565312 6.342640 4.965437 4.311307 0.000000 41 H 4.132927 4.814341 4.308252 4.964109 2.477551 42 H 2.689438 7.071409 8.482858 10.393211 8.887563 43 H 3.310413 6.011959 7.647580 9.755653 9.012865 41 42 43 41 H 0.000000 42 H 6.525395 0.000000 43 H 6.646915 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099221 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6848211997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2910 543. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3227 999. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000849 -0.000000123 -0.000000393 2 9 -0.000000673 0.000001894 0.000000185 3 9 0.000000930 0.000000074 0.000000388 4 8 -0.000000875 0.000000139 -0.000000291 5 1 -0.000000996 0.000000467 -0.000000255 6 7 -0.000001161 -0.000000451 -0.000000633 7 7 -0.000000246 -0.000000567 -0.000000074 8 7 -0.000000515 -0.000000508 -0.000000398 9 7 0.000000241 -0.000000065 0.000000048 10 7 0.000001580 -0.000000509 0.000000493 11 6 -0.000000626 -0.000000431 -0.000000383 12 6 -0.000001119 -0.000000432 -0.000000433 13 6 -0.000000238 -0.000000617 -0.000000294 14 6 -0.000000261 0.000000033 -0.000000250 15 6 -0.000000171 0.000000555 0.000000032 16 6 -0.000000346 0.000001042 0.000000210 17 6 -0.000000171 0.000001560 0.000000327 18 6 0.000000400 0.000001652 0.000000555 19 6 0.000000667 0.000000668 0.000000464 20 6 0.000000364 0.000000473 0.000000214 21 6 0.000000089 -0.000000064 -0.000000074 22 6 -0.000000155 -0.000000200 -0.000000024 23 6 -0.000000622 -0.000000266 -0.000000278 24 6 -0.000000022 -0.000000266 -0.000000036 25 6 0.000000310 -0.000000261 0.000000053 26 6 0.000000042 -0.000000406 -0.000000011 27 6 0.000000367 -0.000000335 0.000000071 28 6 0.000000961 -0.000000423 0.000000337 29 6 0.000001223 -0.000000367 0.000000467 30 6 0.000000908 -0.000000225 0.000000275 31 6 0.000001353 -0.000000518 0.000000231 32 1 -0.000000540 -0.000000369 -0.000000308 33 1 -0.000001411 -0.000000593 -0.000000675 34 1 -0.000000925 0.000001045 -0.000000110 35 1 0.000000482 0.000001837 0.000000655 36 1 0.000000526 -0.000000064 0.000000192 37 1 -0.000000934 -0.000000281 -0.000000399 38 1 -0.000000386 -0.000000426 -0.000000263 39 1 0.000000194 -0.000000508 -0.000000079 40 1 0.000001690 -0.000000292 0.000000561 41 1 0.000001103 -0.000000190 0.000000366 42 1 0.000000217 -0.000000739 -0.000000089 43 1 -0.000000402 -0.000000943 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000040 Search for a local minimum. Step number 32 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 DE= 1.82D-12 DEPred=-2.47D-12 R=-7.36D-01 Trust test=-7.36D-01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00297 0.00514 0.00655 0.00890 Eigenvalues --- 0.01191 0.01460 0.01488 0.01608 0.01733 Eigenvalues --- 0.01757 0.01786 0.01950 0.01997 0.02016 Eigenvalues --- 0.02019 0.02080 0.02084 0.02089 0.02127 Eigenvalues --- 0.02130 0.02150 0.02160 0.02166 0.02243 Eigenvalues --- 0.02289 0.02310 0.02379 0.02417 0.02441 Eigenvalues --- 0.02498 0.03942 0.04748 0.04905 0.05472 Eigenvalues --- 0.05761 0.06459 0.06618 0.07257 0.07568 Eigenvalues --- 0.07815 0.08247 0.09430 0.11779 0.12866 Eigenvalues --- 0.14557 0.15409 0.15795 0.15963 0.15980 Eigenvalues --- 0.16000 0.16003 0.16007 0.16025 0.16138 Eigenvalues --- 0.16214 0.17469 0.19062 0.19810 0.22035 Eigenvalues --- 0.22615 0.22855 0.23050 0.23389 0.23778 Eigenvalues --- 0.23977 0.24009 0.24237 0.24700 0.24946 Eigenvalues --- 0.25050 0.25164 0.25311 0.25690 0.25818 Eigenvalues --- 0.26616 0.28247 0.31145 0.33112 0.33871 Eigenvalues --- 0.34447 0.34690 0.34937 0.35032 0.35291 Eigenvalues --- 0.35384 0.35402 0.35463 0.35562 0.35678 Eigenvalues --- 0.35918 0.35996 0.36175 0.36743 0.38644 Eigenvalues --- 0.39237 0.39691 0.40470 0.41223 0.41912 Eigenvalues --- 0.42304 0.42463 0.44179 0.44754 0.44917 Eigenvalues --- 0.45417 0.45904 0.46116 0.46217 0.47951 Eigenvalues --- 0.48476 0.49490 0.50463 0.50568 0.51128 Eigenvalues --- 0.52305 0.52942 0.53414 0.54456 0.55427 Eigenvalues --- 0.58755 0.65197 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.55543485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33074 0.66926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 0.00000 0.00000 -0.00000 0.00000 3.38115 R2 3.20189 0.00000 -0.00000 0.00000 0.00000 3.20189 R3 2.56469 0.00000 -0.00000 0.00000 0.00000 2.56469 R4 2.61720 0.00000 -0.00000 0.00000 0.00000 2.61720 R5 1.83163 0.00000 0.00000 0.00000 0.00000 1.83163 R6 2.68164 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R7 2.57932 -0.00000 0.00000 -0.00000 -0.00000 2.57932 R8 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R9 2.57739 -0.00000 0.00000 -0.00000 -0.00000 2.57739 R10 2.50219 0.00000 -0.00000 0.00000 0.00000 2.50219 R11 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R12 2.73963 -0.00000 -0.00000 -0.00000 -0.00000 2.73963 R13 2.54467 0.00000 0.00000 0.00000 0.00000 2.54467 R14 2.53754 0.00000 -0.00000 0.00000 0.00000 2.53754 R15 2.19936 0.00000 0.00000 -0.00000 -0.00000 2.19936 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94758 -0.00000 0.00000 -0.00000 0.00000 2.94758 R19 2.05427 -0.00000 0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06385 R21 2.96914 -0.00000 -0.00000 -0.00000 -0.00000 2.96914 R22 2.80779 0.00000 0.00000 0.00000 0.00000 2.80779 R23 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R24 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R25 2.62678 0.00000 0.00000 0.00000 0.00000 2.62678 R26 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R28 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R29 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R30 2.59059 -0.00000 0.00000 -0.00000 -0.00000 2.59059 R31 2.61260 0.00000 -0.00000 0.00000 0.00000 2.61260 R32 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R33 2.66113 0.00000 -0.00000 0.00000 -0.00000 2.66113 R34 2.04242 0.00000 -0.00000 0.00000 0.00000 2.04242 R35 2.78855 0.00000 -0.00000 0.00000 0.00000 2.78855 R36 2.65562 0.00000 0.00000 0.00000 0.00000 2.65562 R37 2.65706 0.00000 -0.00000 0.00000 -0.00000 2.65706 R38 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R39 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R40 2.65511 -0.00000 0.00000 -0.00000 -0.00000 2.65511 R41 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R42 2.65669 -0.00000 0.00000 -0.00000 -0.00000 2.65669 R43 2.70762 -0.00000 -0.00000 -0.00000 -0.00000 2.70762 R44 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 R45 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R46 2.04697 0.00000 0.00000 -0.00000 0.00000 2.04697 A1 1.55059 0.00000 -0.00000 0.00000 -0.00000 1.55059 A2 1.90917 0.00000 -0.00000 0.00000 0.00000 1.90917 A3 1.78921 -0.00000 0.00000 -0.00000 -0.00000 1.78921 A4 1.78543 0.00000 -0.00000 0.00000 0.00000 1.78543 A5 1.91149 0.00000 0.00000 -0.00000 0.00000 1.91149 A6 2.11311 -0.00000 0.00000 -0.00000 -0.00000 2.11311 A7 2.25829 -0.00000 -0.00000 0.00000 0.00000 2.25829 A8 1.96381 -0.00000 -0.00000 -0.00000 -0.00000 1.96381 A9 2.01100 -0.00000 -0.00000 -0.00000 -0.00000 2.01100 A10 2.15047 0.00000 0.00000 -0.00000 0.00000 2.15047 A11 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A12 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A13 2.21423 -0.00000 0.00000 -0.00000 -0.00000 2.21423 A14 2.14132 0.00000 0.00000 -0.00000 0.00000 2.14132 A15 1.96653 0.00000 0.00000 0.00000 0.00000 1.96653 A16 1.87660 0.00000 0.00000 -0.00000 0.00000 1.87660 A17 1.90444 -0.00000 -0.00000 0.00000 -0.00000 1.90444 A18 1.91801 0.00000 -0.00000 -0.00000 -0.00000 1.91801 A19 1.88391 -0.00000 -0.00000 -0.00000 -0.00000 1.88391 A20 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A21 1.83082 -0.00000 -0.00000 0.00000 -0.00000 1.83082 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.95496 -0.00000 -0.00000 -0.00000 -0.00000 1.95496 A24 1.93580 0.00000 -0.00000 0.00000 0.00000 1.93580 A25 1.92489 0.00000 -0.00000 0.00000 -0.00000 1.92489 A26 1.86523 -0.00000 0.00000 -0.00000 0.00000 1.86524 A27 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A28 2.12837 -0.00000 -0.00000 -0.00000 -0.00000 2.12837 A29 2.05628 -0.00000 -0.00000 0.00000 0.00000 2.05628 A30 2.07415 -0.00000 0.00000 -0.00000 -0.00000 2.07415 A31 2.13523 0.00000 -0.00000 0.00000 0.00000 2.13523 A32 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A33 2.06245 0.00000 -0.00000 -0.00000 -0.00000 2.06245 A34 2.08784 -0.00000 -0.00000 -0.00000 -0.00000 2.08784 A35 2.13191 0.00000 0.00000 0.00000 0.00000 2.13191 A36 2.07309 -0.00000 0.00000 -0.00000 -0.00000 2.07309 A37 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A38 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A39 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A40 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A41 2.08497 0.00000 -0.00000 0.00000 0.00000 2.08497 A42 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A43 2.23740 0.00000 -0.00000 0.00000 0.00000 2.23740 A44 2.03575 -0.00000 0.00000 -0.00000 0.00000 2.03575 A45 2.01003 -0.00000 0.00000 -0.00000 -0.00000 2.01003 A46 1.96152 -0.00000 0.00000 0.00000 0.00000 1.96152 A47 2.19342 0.00000 -0.00000 0.00000 -0.00000 2.19342 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.95324 -0.00000 0.00000 -0.00000 -0.00000 1.95324 A50 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A51 2.23148 0.00000 -0.00000 0.00000 -0.00000 2.23148 A52 1.99557 -0.00000 0.00000 0.00000 0.00000 1.99557 A53 2.09993 -0.00000 0.00000 -0.00000 0.00000 2.09993 A54 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 A55 2.12215 0.00000 -0.00000 0.00000 -0.00000 2.12215 A56 2.08341 -0.00000 0.00000 -0.00000 0.00000 2.08341 A57 2.07763 -0.00000 0.00000 -0.00000 0.00000 2.07763 A58 2.10652 -0.00000 -0.00000 -0.00000 -0.00000 2.10652 A59 2.10817 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A60 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A61 2.09073 0.00000 -0.00000 0.00000 -0.00000 2.09073 A62 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 0.00000 -0.00000 0.00000 0.00000 2.09422 A64 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A65 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A66 2.09516 -0.00000 -0.00000 -0.00000 -0.00000 2.09516 A67 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A68 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A69 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A70 2.10713 -0.00000 -0.00000 -0.00000 -0.00000 2.10713 A71 2.08018 0.00000 0.00000 0.00000 0.00000 2.08018 A72 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00669 -0.00000 -0.00000 0.00000 -0.00000 -0.00669 D2 3.08657 -0.00000 -0.00000 0.00000 -0.00000 3.08657 D3 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D4 3.13754 0.00000 -0.00000 -0.00000 -0.00000 3.13753 D5 -2.91183 -0.00000 -0.00000 0.00000 -0.00000 -2.91183 D6 -0.81134 0.00000 -0.00000 0.00000 0.00000 -0.81134 D7 1.28323 -0.00000 -0.00000 0.00000 0.00000 1.28323 D8 0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D9 3.13631 -0.00000 -0.00000 0.00000 -0.00000 3.13631 D10 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D11 3.13763 -0.00000 0.00000 0.00000 0.00000 3.13763 D12 -0.00316 -0.00000 0.00000 0.00000 0.00000 -0.00316 D13 -3.12089 -0.00000 -0.00000 -0.00000 -0.00000 -3.12089 D14 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D15 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D16 0.00479 0.00000 -0.00000 -0.00000 -0.00000 0.00479 D17 -3.13690 0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D18 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D19 -0.02175 0.00000 0.00000 0.00000 0.00000 -0.02175 D20 1.78944 0.00000 -0.00000 0.00000 0.00000 1.78944 D21 -0.32658 0.00000 -0.00000 0.00000 0.00000 -0.32658 D22 -2.40153 0.00000 -0.00000 0.00000 0.00000 -2.40153 D23 -1.32305 0.00000 -0.00000 0.00000 0.00000 -1.32305 D24 2.84412 0.00000 -0.00000 0.00000 -0.00000 2.84412 D25 0.76916 0.00000 -0.00000 0.00000 0.00000 0.76916 D26 0.01021 0.00000 0.00000 -0.00000 0.00000 0.01021 D27 -3.08515 0.00000 0.00000 -0.00000 0.00000 -3.08515 D28 -0.00921 -0.00000 -0.00000 0.00000 -0.00000 -0.00921 D29 3.14060 -0.00000 -0.00000 0.00000 0.00000 3.14060 D30 1.12981 0.00000 -0.00000 0.00000 -0.00000 1.12981 D31 -0.98237 -0.00000 -0.00000 0.00000 -0.00000 -0.98237 D32 -3.04527 -0.00000 -0.00000 0.00000 -0.00000 -3.04527 D33 -3.06110 0.00000 -0.00000 0.00000 -0.00000 -3.06110 D34 1.10990 -0.00000 -0.00000 0.00000 -0.00000 1.10990 D35 -0.95300 0.00000 -0.00000 0.00000 -0.00000 -0.95300 D36 -0.97421 0.00000 -0.00000 0.00000 -0.00000 -0.97421 D37 -3.08639 -0.00000 -0.00000 0.00000 -0.00000 -3.08639 D38 1.13390 -0.00000 -0.00000 0.00000 -0.00000 1.13390 D39 -0.03798 -0.00000 -0.00000 -0.00000 -0.00000 -0.03798 D40 -3.12870 0.00000 -0.00000 -0.00000 -0.00000 -3.12870 D41 2.00016 -0.00000 -0.00000 -0.00000 -0.00000 2.00016 D42 -1.09056 -0.00000 -0.00000 0.00000 -0.00000 -1.09056 D43 -2.18427 -0.00000 -0.00000 -0.00000 -0.00000 -2.18427 D44 1.00820 0.00000 -0.00000 0.00000 -0.00000 1.00820 D45 0.12625 0.00000 0.00000 -0.00000 0.00000 0.12625 D46 -3.01605 0.00000 0.00000 -0.00000 0.00000 -3.01605 D47 -1.90584 0.00000 0.00000 -0.00000 0.00000 -1.90584 D48 1.23505 0.00000 0.00000 -0.00000 0.00000 1.23505 D49 2.27162 0.00000 0.00000 -0.00000 0.00000 2.27162 D50 -0.87068 0.00000 0.00000 -0.00000 0.00000 -0.87068 D51 -3.11197 0.00000 0.00000 0.00000 0.00000 -3.11197 D52 -0.02278 0.00000 0.00000 0.00000 0.00000 -0.02278 D53 -0.01918 0.00000 -0.00000 0.00000 0.00000 -0.01918 D54 3.07001 -0.00000 -0.00000 -0.00000 -0.00000 3.07001 D55 0.04905 -0.00000 -0.00000 -0.00000 -0.00000 0.04905 D56 -3.13210 -0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D57 -3.04282 0.00000 -0.00000 0.00000 0.00000 -3.04282 D58 0.05921 -0.00000 -0.00000 -0.00000 -0.00000 0.05921 D59 -3.14035 -0.00000 -0.00000 0.00000 0.00000 -3.14035 D60 -0.04660 -0.00000 0.00000 -0.00000 0.00000 -0.04660 D61 0.05175 0.00000 0.00000 0.00000 0.00000 0.05175 D62 -3.13769 0.00000 0.00000 -0.00000 0.00000 -3.13769 D63 -3.11554 -0.00000 -0.00000 0.00000 -0.00000 -3.11554 D64 0.07475 0.00000 -0.00000 0.00000 -0.00000 0.07475 D65 0.07457 0.00000 -0.00000 0.00000 -0.00000 0.07457 D66 -3.01833 0.00000 -0.00000 0.00000 -0.00000 -3.01833 D67 -0.03479 -0.00000 0.00000 -0.00000 -0.00000 -0.03479 D68 3.05576 -0.00000 0.00000 -0.00000 0.00000 3.05576 D69 3.06940 -0.00000 0.00000 -0.00000 -0.00000 3.06940 D70 -0.03178 0.00000 0.00000 0.00000 0.00000 -0.03178 D71 0.06545 0.00000 -0.00000 0.00000 -0.00000 0.06545 D72 -3.12877 0.00000 -0.00000 0.00000 -0.00000 -3.12877 D73 -3.07545 0.00000 -0.00000 0.00000 -0.00000 -3.07545 D74 0.01352 0.00000 -0.00000 0.00000 -0.00000 0.01352 D75 0.00395 -0.00000 0.00000 -0.00000 0.00000 0.00395 D76 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D77 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D78 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D79 -3.09416 0.00000 0.00001 -0.00000 0.00001 -3.09414 D80 0.04763 0.00000 0.00001 0.00000 0.00001 0.04765 D81 0.05662 0.00000 0.00001 0.00000 0.00001 0.05663 D82 -3.08477 0.00000 0.00001 0.00000 0.00001 -3.08476 D83 -3.13940 -0.00000 -0.00000 0.00000 0.00000 -3.13940 D84 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D85 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D86 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D87 3.13956 -0.00000 -0.00000 -0.00000 -0.00000 3.13956 D88 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D89 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D90 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D91 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D94 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D95 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D96 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D97 3.13942 -0.00000 -0.00000 -0.00000 -0.00000 3.13942 D98 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D101 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.839741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177576 5.333194 7.729906 2 9 0 -0.351522 7.447225 1.371169 3 9 0 2.903971 10.174124 4.808376 4 8 0 2.673635 5.922389 5.014508 5 1 0 1.725280 5.726954 4.971053 6 7 0 5.255025 6.051481 1.664128 7 7 0 4.960390 8.131447 2.526356 8 7 0 4.757667 7.181060 3.483372 9 7 0 1.855196 7.719840 8.754528 10 7 0 -0.053884 9.153988 15.997962 11 6 0 5.254589 7.401300 1.461660 12 6 0 4.935095 5.953398 2.945616 13 6 0 4.379442 7.547960 4.833968 14 6 0 2.861353 7.325404 5.114716 15 6 0 1.978457 8.110909 4.079273 16 6 0 1.170141 7.414017 3.170826 17 6 0 0.427650 8.135697 2.243421 18 6 0 0.418899 9.534050 2.223157 19 6 0 1.245833 10.220194 3.101494 20 6 0 2.011572 9.506170 3.986441 21 6 0 2.505823 7.839938 6.462497 22 6 0 2.171945 7.117149 7.592755 23 6 0 1.759683 5.491863 9.364246 24 6 0 1.630523 6.841447 9.745026 25 6 0 1.271107 7.316879 11.094946 26 6 0 1.085340 6.424463 12.164494 27 6 0 0.744687 6.892164 13.427079 28 6 0 0.584161 8.271547 13.640660 29 6 0 0.769409 9.173217 12.578059 30 6 0 1.109523 8.695321 11.320277 31 6 0 0.232192 8.758344 14.941467 32 1 0 5.482974 7.857337 0.507995 33 1 0 4.821904 5.044466 3.517278 34 1 0 1.139595 6.332488 3.134224 35 1 0 -0.273006 10.036670 1.548178 36 1 0 2.505506 8.916815 6.587164 37 1 0 1.620077 4.613278 9.978029 38 1 0 1.208185 5.356776 12.023945 39 1 0 0.603872 6.196970 14.246744 40 1 0 0.645883 10.237510 12.743535 41 1 0 1.252811 9.385376 10.497701 42 1 0 4.631092 8.596606 4.970863 43 1 0 4.945350 6.938576 5.541906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162332 0.000000 3 F 5.700666 5.463388 0.000000 4 O 2.822519 4.975000 4.262956 0.000000 5 H 2.823276 4.497956 4.603596 0.969258 0.000000 6 N 6.839612 5.785093 5.692972 4.231463 4.847697 7 N 6.530789 5.478962 3.689038 4.037337 4.714241 8 N 5.301371 5.534985 3.761682 2.876077 3.677362 9 N 2.617224 7.710897 4.763985 4.229471 4.278220 10 N 9.377560 14.729043 11.618796 11.769403 11.683437 11 C 7.282581 5.607030 4.941099 4.633706 5.251219 12 C 5.556797 5.714781 5.040819 3.065204 3.802181 13 C 4.259092 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966303 15 C 4.591565 3.633608 2.375925 2.479427 2.557853 16 C 5.111747 2.356974 3.647729 2.807956 2.528869 17 C 6.404512 1.357176 4.106866 4.197869 3.863400 18 C 7.145938 2.382073 3.642614 5.091127 4.873556 19 C 6.795080 3.637984 2.380124 4.916236 4.890228 20 C 5.608459 4.082048 1.384961 3.786652 3.915852 21 C 2.828045 5.851518 2.888436 2.408699 2.701547 22 C 1.789228 6.721977 4.199253 2.885568 3.000913 23 C 1.694367 8.495288 6.632414 4.465522 4.399614 24 C 2.575811 8.626526 6.090888 4.930573 4.903254 25 C 4.010011 9.859095 7.095848 6.394014 6.343201 26 C 4.695680 10.936475 8.454575 7.341461 7.255455 27 C 6.077938 12.118364 9.471843 8.685197 8.592069 28 C 6.790427 12.332698 9.327945 9.181228 9.107096 29 C 6.342972 11.394294 8.119492 8.449927 8.405770 30 C 5.033428 10.132974 6.914605 7.063874 7.035838 31 C 8.217225 13.645979 10.574610 10.608855 10.527478 32 H 8.333844 5.912242 5.523770 5.651997 6.211094 33 H 4.982175 6.094536 5.626614 2.761794 3.488314 34 H 4.816252 2.564066 4.546864 2.461082 2.020801 35 H 8.145048 2.596675 4.554226 6.133959 5.855158 36 H 3.775678 6.126084 2.214427 3.386459 3.660025 37 H 2.425518 9.273430 7.700435 5.240257 5.130414 38 H 4.402164 10.967420 8.840078 7.183291 7.081505 39 H 6.759573 12.971367 10.497190 9.465384 9.355048 40 H 7.178780 11.752073 8.250438 9.081294 9.051060 41 H 4.993603 9.466991 5.976360 6.639009 6.644632 42 H 4.927668 6.253424 2.344762 3.314359 4.083950 43 H 3.876232 6.760964 3.895390 2.543910 3.487515 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038410 6.971498 6.041499 0.000000 10 N 15.597078 14.410853 13.552063 7.626840 0.000000 11 C 1.364920 1.324102 2.093504 8.052532 15.574206 12 C 1.324457 2.218179 1.351967 6.808051 14.335181 13 C 3.613029 2.450108 1.449751 4.666064 12.118930 14 C 4.388519 3.428596 2.505618 3.796863 11.414349 15 C 4.561805 3.362127 2.990606 4.693202 12.135632 16 C 4.562118 3.911015 3.608642 5.633876 13.002352 17 C 5.289904 4.541564 4.604113 6.678723 13.800586 18 C 5.985725 4.762810 5.094076 6.929150 13.788156 19 C 5.959682 4.300184 4.659951 6.211271 13.005573 20 C 5.277120 3.566123 3.633214 5.094123 12.192899 21 C 5.812145 4.647912 3.792111 2.385612 9.960116 22 C 6.766805 5.871340 4.855623 1.346582 8.930315 23 C 8.474810 7.998042 6.813661 2.311874 7.791429 24 C 8.891680 8.053652 7.007330 1.342810 6.876356 25 C 10.315676 9.364565 8.373208 2.445627 5.400938 26 C 11.304117 10.527274 9.456231 3.728075 4.841861 27 C 12.626041 11.753031 10.726825 4.873500 3.516106 28 C 13.045420 11.945659 11.035298 5.078798 2.596666 29 C 12.205731 10.940125 10.128585 4.232095 3.517657 30 C 10.835879 9.616661 8.776048 2.844408 4.841965 31 C 14.451425 13.299768 12.419971 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010272 16.500824 33 H 2.153099 3.245083 2.137829 6.586940 14.015311 34 H 4.379145 4.266642 3.732616 5.833065 13.223502 35 H 6.815739 5.654657 6.099767 7.863106 14.478377 36 H 6.325051 4.809721 4.209347 2.559907 9.755504 37 H 9.187068 8.891717 7.656275 3.347083 7.723975 38 H 11.143847 10.582157 9.426994 4.085558 5.639543 39 H 13.415536 12.652626 11.578973 5.835184 3.499051 40 H 12.709063 11.288986 10.582971 4.869628 3.500713 41 H 10.254979 8.880362 8.145173 2.485062 5.658079 42 H 4.219176 2.510065 2.057285 4.773933 11.994022 43 H 3.989988 3.242948 2.081247 4.525524 11.799555 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367855 3.299666 1.559790 0.000000 15 C 4.253056 3.831675 2.578993 1.571199 0.000000 16 C 4.427655 4.044627 3.617126 2.578131 1.401538 17 C 4.944677 5.056932 4.761621 3.850172 2.403325 18 C 5.339700 5.808531 5.142644 4.382330 2.811178 19 C 5.167722 5.642738 4.467864 3.878502 2.437596 20 C 4.617592 4.717254 3.187428 2.598244 1.398737 21 C 5.723329 4.672135 2.499562 1.485820 2.455870 22 C 6.868316 5.530390 3.559431 2.580568 3.656440 23 C 8.849361 7.176007 5.622641 4.757526 5.902390 24 C 9.058777 7.611886 5.672232 4.815488 5.816644 25 C 10.424753 9.038554 6.993926 6.188062 7.095808 26 C 11.527684 10.001511 8.114799 7.325659 8.307379 27 C 12.797253 11.327041 9.353239 8.588559 9.507313 28 C 13.072807 11.776604 9.616942 8.875388 9.663849 29 C 12.117379 10.977437 8.697399 7.968195 8.649836 30 C 10.772576 9.606669 7.353980 6.592008 7.316332 31 C 14.448918 13.186563 10.992099 10.272820 11.020702 32 H 1.081483 3.141202 4.475214 5.327075 5.009987 33 H 3.157127 1.079707 2.863028 3.405620 4.219491 34 H 4.568699 3.819044 3.855271 2.805830 2.181648 35 H 6.124294 6.763894 6.215736 5.467666 3.896676 36 H 6.010411 5.286361 2.908453 2.197116 2.686406 37 H 9.670123 7.889239 6.533591 5.705103 6.867108 38 H 11.494143 9.831677 8.158059 7.371967 8.443718 39 H 13.657890 12.105135 10.231347 9.474361 10.436959 40 H 12.512592 11.521726 9.150650 8.460942 9.020400 41 H 10.079724 9.075885 6.725311 5.983931 6.583848 42 H 3.759257 3.343739 1.087072 2.183717 2.840300 43 H 4.118028 2.776942 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398528 0.000000 19 C 2.808053 2.398091 1.387836 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577786 4.712417 5.019688 4.306917 3.025139 22 C 4.543699 5.717988 6.143873 5.536967 4.328815 23 C 6.511581 7.711700 8.314574 7.864046 6.715571 24 C 6.615126 7.706884 8.080635 7.463272 6.356669 25 C 7.925358 8.929243 9.184267 8.504420 7.474766 26 C 9.048340 10.089031 10.437617 9.827069 8.788365 27 C 10.278330 11.257046 11.515797 10.860232 9.877432 28 C 10.521224 11.399123 11.488281 10.738205 9.836958 29 C 9.578695 10.392208 10.367115 9.546121 8.687332 30 C 8.249786 9.119619 9.161770 8.360156 7.433459 31 C 11.884231 12.714805 12.743312 11.972862 11.123760 32 H 5.087999 5.352148 5.603392 5.501154 5.183519 33 H 4.366941 5.521584 6.420091 6.304706 5.293853 34 H 1.082580 2.133532 3.405796 3.889295 3.399834 35 H 3.404992 2.141957 1.089476 2.180217 3.383173 36 H 3.963958 4.878087 4.876419 3.928799 2.712023 37 H 7.374591 8.582160 9.262552 8.880557 7.745501 38 H 9.089082 10.197563 10.683073 10.161909 9.080990 39 H 11.156963 12.160159 12.479462 11.866551 10.872269 40 H 9.994184 10.710632 10.546314 9.660703 8.893068 41 H 7.587898 8.389025 8.317789 7.443175 6.556434 42 H 4.076375 5.031928 5.115785 4.194110 2.942495 43 H 4.483333 5.720378 6.183797 5.514622 4.197506 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806617 2.439200 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822624 3.621704 2.562169 1.475635 0.000000 26 C 6.044345 4.749875 3.027518 2.514940 1.405292 27 C 7.246052 6.010575 4.415616 3.787452 2.428239 28 C 7.443460 6.358525 5.234139 4.279722 2.804273 29 C 6.495604 5.572053 4.986141 3.768918 2.428439 30 C 5.126340 4.184948 3.809319 2.487912 1.406054 31 C 8.826426 7.775585 6.641424 5.712514 4.237085 32 H 6.657314 7.855229 9.894016 10.059630 11.406816 33 H 4.674742 5.284677 6.615467 7.224881 8.671394 34 H 3.900818 4.643268 6.316988 6.648515 8.022432 35 H 6.057892 7.144110 9.267040 9.001177 10.046011 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945970 38 H 6.227332 4.864482 2.719631 2.752470 2.170024 39 H 8.179930 6.897909 5.066740 4.662062 3.410751 40 H 6.975612 6.212572 5.931384 4.636142 3.411574 41 H 4.499032 3.798470 4.086696 2.679694 2.153072 42 H 2.704494 3.887224 6.098051 5.905644 7.101520 43 H 2.758847 3.453932 5.181867 5.353852 6.669290 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540585 13.794407 14.022726 13.024427 11.693363 33 H 9.520538 10.873906 11.439204 10.750212 9.380688 34 H 9.030901 10.315621 10.698301 9.868779 8.520290 35 H 11.295986 12.330122 12.250654 11.112627 9.960147 36 H 6.271786 7.347390 7.338920 6.242644 4.939655 37 H 2.889111 4.225586 5.279292 5.317597 4.327282 38 H 1.083883 2.130970 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400867 2.146294 1.083207 42 H 8.308964 9.461334 9.573332 8.550702 7.261284 43 H 7.682620 8.934410 9.294439 8.481719 7.154669 31 32 33 34 35 31 C 0.000000 32 H 15.385306 0.000000 33 H 12.859644 4.171935 0.000000 34 H 12.087975 5.299735 3.919838 0.000000 35 H 13.463638 6.242017 7.399836 4.269889 0.000000 36 H 8.659529 6.851577 5.457563 4.524074 5.862216 37 H 6.613888 10.729745 7.223498 7.072779 10.200948 38 H 4.586411 12.535698 9.247696 8.943369 11.568796 39 H 2.679818 14.673639 11.586263 11.126251 13.295330 40 H 2.681413 13.370532 11.381155 10.384209 11.234799 41 H 4.602378 10.955520 8.961487 7.972060 9.101993 42 H 10.899056 4.603197 3.842788 4.548628 6.151320 43 H 10.671324 5.145233 2.775251 4.544013 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549990 0.000000 38 H 6.626878 2.215450 0.000000 39 H 8.347631 4.665049 2.451929 0.000000 40 H 6.565313 6.342639 4.965437 4.311307 0.000000 41 H 4.132929 4.814340 4.308252 4.964109 2.477551 42 H 2.689438 7.071408 8.482850 10.393205 8.887569 43 H 3.310413 6.011958 7.647570 9.755645 9.012870 41 42 43 41 H 0.000000 42 H 6.525403 0.000000 43 H 6.646923 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099222 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6847937888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.000011 0.000006 -0.000003 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3239 1062. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1967 1850. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000858 -0.000000115 -0.000000352 2 9 -0.000000606 0.000001941 0.000000256 3 9 0.000000856 0.000000014 0.000000331 4 8 -0.000000896 0.000000076 -0.000000320 5 1 -0.000000962 0.000000504 -0.000000252 6 7 -0.000001180 -0.000000457 -0.000000534 7 7 -0.000000201 -0.000000414 -0.000000260 8 7 -0.000000519 -0.000000567 -0.000000353 9 7 0.000000248 -0.000000196 0.000000047 10 7 0.000001587 -0.000000518 0.000000470 11 6 -0.000000649 -0.000000407 -0.000000328 12 6 -0.000001090 -0.000000597 -0.000000555 13 6 -0.000000253 -0.000000592 -0.000000176 14 6 -0.000000280 -0.000000076 -0.000000048 15 6 -0.000000004 0.000000546 0.000000176 16 6 -0.000000530 0.000000973 -0.000000013 17 6 -0.000000288 0.000001406 0.000000232 18 6 0.000000316 0.000001433 0.000000467 19 6 0.000000756 0.000001058 0.000000572 20 6 0.000000510 0.000000603 0.000000297 21 6 0.000000044 -0.000000069 0.000000046 22 6 -0.000000118 -0.000000088 -0.000000123 23 6 -0.000000626 -0.000000200 -0.000000291 24 6 -0.000000031 -0.000000221 -0.000000051 25 6 0.000000318 -0.000000301 0.000000048 26 6 0.000000063 -0.000000373 -0.000000113 27 6 0.000000384 -0.000000480 0.000000021 28 6 0.000000985 -0.000000406 0.000000229 29 6 0.000001247 -0.000000292 0.000000363 30 6 0.000000913 -0.000000282 0.000000287 31 6 0.000001292 -0.000000440 0.000000459 32 1 -0.000000546 -0.000000371 -0.000000294 33 1 -0.000001413 -0.000000560 -0.000000678 34 1 -0.000000915 0.000001012 -0.000000094 35 1 0.000000452 0.000001875 0.000000622 36 1 0.000000525 -0.000000108 0.000000170 37 1 -0.000000923 -0.000000254 -0.000000420 38 1 -0.000000413 -0.000000407 -0.000000255 39 1 0.000000163 -0.000000517 -0.000000050 40 1 0.000001709 -0.000000295 0.000000582 41 1 0.000001124 -0.000000187 0.000000382 42 1 0.000000221 -0.000000712 -0.000000103 43 1 -0.000000411 -0.000000937 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000019 Search for a local minimum. Step number 33 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 DE= -1.36D-12 DEPred=-3.84D-12 R= 3.55D-01 Trust test= 3.55D-01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00298 0.00513 0.00613 0.00881 Eigenvalues --- 0.01196 0.01458 0.01486 0.01608 0.01733 Eigenvalues --- 0.01757 0.01785 0.01950 0.02003 0.02016 Eigenvalues --- 0.02019 0.02078 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02151 0.02159 0.02166 0.02245 Eigenvalues --- 0.02277 0.02315 0.02386 0.02418 0.02442 Eigenvalues --- 0.02499 0.03949 0.04748 0.04889 0.05462 Eigenvalues --- 0.05748 0.06459 0.06651 0.07256 0.07569 Eigenvalues --- 0.07763 0.08247 0.09438 0.11786 0.12854 Eigenvalues --- 0.14663 0.15368 0.15793 0.15960 0.15980 Eigenvalues --- 0.15999 0.16004 0.16007 0.16027 0.16133 Eigenvalues --- 0.16221 0.17465 0.18927 0.19780 0.22034 Eigenvalues --- 0.22628 0.22850 0.23055 0.23399 0.23780 Eigenvalues --- 0.23971 0.24033 0.24231 0.24713 0.24948 Eigenvalues --- 0.25054 0.25137 0.25330 0.25718 0.25838 Eigenvalues --- 0.26615 0.28263 0.31165 0.33125 0.33762 Eigenvalues --- 0.34451 0.34688 0.34961 0.35032 0.35291 Eigenvalues --- 0.35384 0.35402 0.35463 0.35565 0.35686 Eigenvalues --- 0.35924 0.35990 0.36218 0.36747 0.38673 Eigenvalues --- 0.39242 0.39704 0.40410 0.41277 0.41912 Eigenvalues --- 0.42370 0.42463 0.44197 0.44789 0.44925 Eigenvalues --- 0.45435 0.45918 0.46124 0.46216 0.47843 Eigenvalues --- 0.48275 0.49447 0.50542 0.50583 0.51149 Eigenvalues --- 0.52311 0.52903 0.53447 0.54432 0.55438 Eigenvalues --- 0.58743 0.65148 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.34268403D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79094 0.20906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 -0.00000 -0.00000 -0.00000 -0.00000 3.38115 R2 3.20189 -0.00000 -0.00000 -0.00000 -0.00000 3.20189 R3 2.56469 -0.00000 -0.00000 -0.00000 -0.00000 2.56469 R4 2.61720 -0.00000 -0.00000 0.00000 -0.00000 2.61720 R5 1.83163 -0.00000 -0.00000 -0.00000 -0.00000 1.83163 R6 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R7 2.57932 0.00000 0.00000 0.00000 0.00000 2.57932 R8 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R9 2.57739 0.00000 0.00000 0.00000 0.00000 2.57739 R10 2.50219 -0.00000 -0.00000 -0.00000 -0.00000 2.50219 R11 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R12 2.73963 0.00000 0.00000 0.00000 0.00000 2.73963 R13 2.54467 -0.00000 -0.00000 0.00000 -0.00000 2.54467 R14 2.53754 -0.00000 -0.00000 0.00000 0.00000 2.53754 R15 2.19936 -0.00000 0.00000 0.00000 0.00000 2.19936 R16 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94758 -0.00000 -0.00000 -0.00000 -0.00000 2.94758 R19 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R20 2.06385 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R21 2.96914 0.00000 0.00000 0.00000 0.00000 2.96914 R22 2.80779 -0.00000 -0.00000 -0.00000 -0.00000 2.80779 R23 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R24 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R25 2.62678 -0.00000 -0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R27 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R28 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R29 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R30 2.59059 0.00000 0.00000 -0.00000 -0.00000 2.59059 R31 2.61260 -0.00000 -0.00000 -0.00000 -0.00000 2.61260 R32 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R33 2.66113 -0.00000 0.00000 -0.00000 -0.00000 2.66113 R34 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R35 2.78855 -0.00000 -0.00000 -0.00000 -0.00000 2.78855 R36 2.65562 -0.00000 -0.00000 -0.00000 -0.00000 2.65562 R37 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R38 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R39 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R40 2.65511 0.00000 0.00000 0.00000 0.00000 2.65511 R41 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R42 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R43 2.70762 0.00000 0.00000 0.00000 0.00000 2.70762 R44 2.62262 -0.00000 -0.00000 0.00000 -0.00000 2.62262 R45 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 -0.00000 0.00000 -0.00000 2.04697 A1 1.55059 -0.00000 0.00000 0.00000 0.00000 1.55059 A2 1.90917 -0.00000 -0.00000 -0.00000 -0.00000 1.90917 A3 1.78921 0.00000 0.00000 0.00000 0.00000 1.78921 A4 1.78543 -0.00000 -0.00000 -0.00000 -0.00000 1.78543 A5 1.91149 0.00000 -0.00000 0.00000 0.00000 1.91149 A6 2.11311 -0.00000 0.00000 -0.00000 -0.00000 2.11311 A7 2.25829 -0.00000 -0.00000 -0.00000 -0.00000 2.25829 A8 1.96381 0.00000 0.00000 0.00000 0.00000 1.96381 A9 2.01100 0.00000 0.00000 0.00000 0.00000 2.01100 A10 2.15047 -0.00000 -0.00000 0.00000 0.00000 2.15047 A11 2.12169 -0.00000 -0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21423 0.00000 0.00000 0.00000 0.00000 2.21423 A14 2.14132 0.00000 -0.00000 0.00000 0.00000 2.14132 A15 1.96653 -0.00000 -0.00000 -0.00000 -0.00000 1.96653 A16 1.87660 -0.00000 -0.00000 -0.00000 -0.00000 1.87660 A17 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A18 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A19 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A21 1.83082 0.00000 0.00000 0.00000 0.00000 1.83082 A22 1.95349 -0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.95496 0.00000 0.00000 0.00000 0.00000 1.95496 A24 1.93580 -0.00000 -0.00000 -0.00000 -0.00000 1.93580 A25 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A26 1.86524 -0.00000 -0.00000 -0.00000 -0.00000 1.86524 A27 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A28 2.12837 0.00000 0.00000 0.00000 0.00000 2.12837 A29 2.05628 -0.00000 -0.00000 -0.00000 -0.00000 2.05628 A30 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 A31 2.13523 -0.00000 -0.00000 0.00000 0.00000 2.13523 A32 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A33 2.06245 -0.00000 0.00000 -0.00000 0.00000 2.06245 A34 2.08784 0.00000 0.00000 0.00000 0.00000 2.08784 A35 2.13191 -0.00000 -0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 0.00000 0.00000 0.00000 0.00000 2.07309 A37 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 A38 2.14411 -0.00000 -0.00000 0.00000 0.00000 2.14411 A39 2.07586 -0.00000 -0.00000 0.00000 -0.00000 2.07586 A40 2.04537 -0.00000 -0.00000 -0.00000 -0.00000 2.04537 A41 2.08497 0.00000 -0.00000 0.00000 0.00000 2.08498 A42 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A43 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A44 2.03575 0.00000 -0.00000 0.00000 0.00000 2.03575 A45 2.01003 0.00000 0.00000 0.00000 0.00000 2.01003 A46 1.96152 -0.00000 -0.00000 -0.00000 -0.00000 1.96152 A47 2.19342 -0.00000 0.00000 -0.00000 -0.00000 2.19342 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.95324 0.00000 0.00000 -0.00000 -0.00000 1.95324 A50 2.09845 -0.00000 -0.00000 0.00000 -0.00000 2.09845 A51 2.23148 -0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99557 -0.00000 -0.00000 -0.00000 -0.00000 1.99557 A53 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A54 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 A55 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A56 2.08341 0.00000 -0.00000 0.00000 0.00000 2.08341 A57 2.07763 0.00000 -0.00000 0.00000 -0.00000 2.07763 A58 2.10652 0.00000 0.00000 0.00000 0.00000 2.10652 A59 2.10816 -0.00000 0.00000 -0.00000 0.00000 2.10816 A60 2.06849 -0.00000 -0.00000 0.00000 -0.00000 2.06849 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A63 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A64 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A65 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A66 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A67 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A69 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A70 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A71 2.08018 -0.00000 -0.00000 0.00000 0.00000 2.08018 A72 2.09587 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A73 3.14181 -0.00000 -0.00000 -0.00000 -0.00000 3.14181 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D2 3.08657 0.00000 0.00000 -0.00000 0.00000 3.08657 D3 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D4 3.13753 -0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.91183 0.00000 0.00000 0.00000 0.00000 -2.91183 D6 -0.81134 -0.00000 -0.00000 0.00000 0.00000 -0.81134 D7 1.28323 -0.00000 -0.00000 0.00000 0.00000 1.28323 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D10 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D11 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13763 D12 -0.00316 0.00000 -0.00000 0.00000 0.00000 -0.00316 D13 -3.12089 0.00000 0.00000 -0.00000 -0.00000 -3.12089 D14 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D15 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D16 0.00479 0.00000 0.00000 -0.00000 0.00000 0.00479 D17 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D18 3.11993 0.00000 -0.00000 0.00000 0.00000 3.11993 D19 -0.02175 0.00000 -0.00000 0.00000 0.00000 -0.02175 D20 1.78944 0.00000 -0.00000 0.00000 0.00000 1.78944 D21 -0.32658 0.00000 -0.00000 0.00000 0.00000 -0.32658 D22 -2.40153 0.00000 -0.00000 0.00000 0.00000 -2.40153 D23 -1.32305 0.00000 -0.00000 0.00000 0.00000 -1.32304 D24 2.84412 0.00000 0.00000 0.00000 0.00000 2.84412 D25 0.76916 0.00000 -0.00000 0.00000 0.00000 0.76916 D26 0.01021 -0.00000 -0.00000 -0.00000 -0.00000 0.01021 D27 -3.08515 -0.00000 -0.00000 0.00000 -0.00000 -3.08515 D28 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D29 3.14060 0.00000 -0.00000 -0.00000 -0.00000 3.14060 D30 1.12981 -0.00000 0.00000 -0.00000 -0.00000 1.12981 D31 -0.98237 0.00000 0.00000 -0.00000 -0.00000 -0.98237 D32 -3.04527 0.00000 0.00000 0.00000 0.00000 -3.04527 D33 -3.06110 -0.00000 0.00000 -0.00000 -0.00000 -3.06110 D34 1.10990 -0.00000 0.00000 -0.00000 -0.00000 1.10990 D35 -0.95300 -0.00000 0.00000 -0.00000 -0.00000 -0.95300 D36 -0.97421 -0.00000 0.00000 -0.00000 -0.00000 -0.97421 D37 -3.08639 0.00000 0.00000 -0.00000 -0.00000 -3.08639 D38 1.13390 0.00000 0.00000 -0.00000 0.00000 1.13390 D39 -0.03798 0.00000 0.00000 0.00000 0.00000 -0.03798 D40 -3.12870 0.00000 0.00000 0.00000 0.00000 -3.12870 D41 2.00016 0.00000 0.00000 0.00000 0.00000 2.00016 D42 -1.09056 0.00000 0.00000 0.00000 0.00000 -1.09056 D43 -2.18427 0.00000 0.00000 0.00000 0.00000 -2.18427 D44 1.00820 -0.00000 0.00000 0.00000 0.00000 1.00820 D45 0.12625 -0.00000 -0.00000 -0.00000 -0.00000 0.12625 D46 -3.01605 -0.00000 -0.00000 -0.00000 -0.00000 -3.01605 D47 -1.90584 -0.00000 -0.00000 -0.00000 -0.00000 -1.90584 D48 1.23505 -0.00000 -0.00000 -0.00000 -0.00000 1.23505 D49 2.27162 -0.00000 -0.00000 -0.00000 -0.00000 2.27162 D50 -0.87068 -0.00000 -0.00000 -0.00000 -0.00000 -0.87068 D51 -3.11197 -0.00000 -0.00000 -0.00000 -0.00000 -3.11197 D52 -0.02278 -0.00000 -0.00000 -0.00000 -0.00000 -0.02278 D53 -0.01918 -0.00000 -0.00000 -0.00000 -0.00000 -0.01918 D54 3.07001 0.00000 0.00000 0.00000 0.00000 3.07001 D55 0.04905 -0.00000 0.00000 -0.00000 -0.00000 0.04905 D56 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D57 -3.04282 -0.00000 -0.00000 -0.00000 -0.00000 -3.04282 D58 0.05921 0.00000 0.00000 0.00000 0.00000 0.05921 D59 -3.14035 0.00000 -0.00000 0.00000 0.00000 -3.14035 D60 -0.04660 0.00000 -0.00000 -0.00000 -0.00000 -0.04660 D61 0.05175 -0.00000 -0.00000 -0.00000 -0.00000 0.05175 D62 -3.13769 -0.00000 -0.00000 -0.00000 -0.00000 -3.13769 D63 -3.11554 0.00000 0.00000 -0.00000 -0.00000 -3.11554 D64 0.07475 0.00000 0.00000 0.00000 0.00000 0.07475 D65 0.07457 0.00000 0.00000 0.00000 0.00000 0.07457 D66 -3.01833 0.00000 0.00000 0.00000 0.00000 -3.01833 D67 -0.03479 0.00000 0.00000 0.00000 0.00000 -0.03479 D68 3.05576 -0.00000 -0.00000 -0.00000 -0.00000 3.05576 D69 3.06940 0.00000 0.00000 0.00000 0.00000 3.06940 D70 -0.03178 -0.00000 -0.00000 -0.00000 -0.00000 -0.03178 D71 0.06545 -0.00000 0.00000 0.00000 0.00000 0.06545 D72 -3.12877 -0.00000 0.00000 0.00000 0.00000 -3.12877 D73 -3.07545 -0.00000 0.00000 0.00000 0.00000 -3.07545 D74 0.01352 -0.00000 0.00000 -0.00000 0.00000 0.01352 D75 0.00395 0.00000 -0.00000 -0.00000 -0.00000 0.00395 D76 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D77 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13152 D78 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D79 -3.09414 -0.00000 -0.00000 0.00000 -0.00000 -3.09415 D80 0.04765 -0.00000 -0.00000 0.00000 -0.00000 0.04764 D81 0.05663 -0.00000 -0.00000 -0.00000 -0.00000 0.05663 D82 -3.08476 -0.00000 -0.00000 -0.00000 -0.00000 -3.08476 D83 -3.13940 0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D84 0.00625 -0.00000 -0.00000 -0.00000 -0.00000 0.00625 D85 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D86 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13554 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D91 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D92 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D93 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D94 -0.00329 0.00000 0.00000 -0.00000 0.00000 -0.00329 D95 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D97 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D98 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D99 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D100 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D101 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.882455D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177577 5.333194 7.729906 2 9 0 -0.351523 7.447224 1.371169 3 9 0 2.903971 10.174124 4.808375 4 8 0 2.673636 5.922389 5.014508 5 1 0 1.725281 5.726953 4.971053 6 7 0 5.255025 6.051481 1.664128 7 7 0 4.960390 8.131448 2.526356 8 7 0 4.757667 7.181061 3.483372 9 7 0 1.855197 7.719840 8.754528 10 7 0 -0.053884 9.153988 15.997962 11 6 0 5.254589 7.401300 1.461660 12 6 0 4.935095 5.953399 2.945616 13 6 0 4.379443 7.547960 4.833968 14 6 0 2.861354 7.325404 5.114716 15 6 0 1.978457 8.110909 4.079273 16 6 0 1.170141 7.414017 3.170827 17 6 0 0.427649 8.135696 2.243422 18 6 0 0.418899 9.534049 2.223157 19 6 0 1.245832 10.220193 3.101494 20 6 0 2.011572 9.506169 3.986441 21 6 0 2.505823 7.839938 6.462497 22 6 0 2.171945 7.117149 7.592755 23 6 0 1.759684 5.491863 9.364246 24 6 0 1.630523 6.841447 9.745026 25 6 0 1.271107 7.316879 11.094946 26 6 0 1.085337 6.424463 12.164493 27 6 0 0.744684 6.892163 13.427078 28 6 0 0.584161 8.271547 13.640660 29 6 0 0.769411 9.173217 12.578060 30 6 0 1.109526 8.695321 11.320278 31 6 0 0.232192 8.758344 14.941467 32 1 0 5.482974 7.857337 0.507994 33 1 0 4.821903 5.044466 3.517277 34 1 0 1.139595 6.332487 3.134225 35 1 0 -0.273008 10.036669 1.548178 36 1 0 2.505506 8.916815 6.587163 37 1 0 1.620078 4.613278 9.978029 38 1 0 1.208180 5.356775 12.023944 39 1 0 0.603867 6.196970 14.246742 40 1 0 0.645888 10.237511 12.743536 41 1 0 1.252816 9.385377 10.497703 42 1 0 4.631092 8.596606 4.970863 43 1 0 4.945351 6.938577 5.541906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162332 0.000000 3 F 5.700666 5.463388 0.000000 4 O 2.822518 4.975000 4.262956 0.000000 5 H 2.823276 4.497956 4.603596 0.969258 0.000000 6 N 6.839612 5.785093 5.692972 4.231463 4.847697 7 N 6.530790 5.478963 3.689037 4.037337 4.714241 8 N 5.301371 5.534985 3.761682 2.876077 3.677362 9 N 2.617224 7.710896 4.763986 4.229471 4.278220 10 N 9.377560 14.729042 11.618796 11.769403 11.683437 11 C 7.282581 5.607030 4.941099 4.633706 5.251219 12 C 5.556797 5.714781 5.040819 3.065204 3.802181 13 C 4.259092 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966302 15 C 4.591565 3.633608 2.375925 2.479427 2.557853 16 C 5.111747 2.356974 3.647729 2.807956 2.528869 17 C 6.404512 1.357176 4.106866 4.197869 3.863400 18 C 7.145937 2.382073 3.642614 5.091127 4.873556 19 C 6.795080 3.637984 2.380124 4.916236 4.890228 20 C 5.608459 4.082048 1.384960 3.786652 3.915852 21 C 2.828045 5.851518 2.888436 2.408699 2.701547 22 C 1.789228 6.721977 4.199253 2.885568 3.000912 23 C 1.694367 8.495288 6.632414 4.465522 4.399614 24 C 2.575811 8.626526 6.090888 4.930573 4.903253 25 C 4.010011 9.859095 7.095848 6.394014 6.343201 26 C 4.695680 10.936473 8.454576 7.341461 7.255455 27 C 6.077938 12.118362 9.471843 8.685197 8.592069 28 C 6.790427 12.332697 9.327946 9.181228 9.107096 29 C 6.342973 11.394294 8.119492 8.449927 8.405770 30 C 5.033428 10.132974 6.914605 7.063874 7.035838 31 C 8.217225 13.645978 10.574610 10.608855 10.527478 32 H 8.333844 5.912243 5.523770 5.651997 6.211094 33 H 4.982175 6.094536 5.626614 2.761793 3.488313 34 H 4.816251 2.564066 4.546864 2.461083 2.020801 35 H 8.145048 2.596675 4.554226 6.133959 5.855158 36 H 3.775678 6.126084 2.214427 3.386459 3.660025 37 H 2.425518 9.273429 7.700435 5.240257 5.130414 38 H 4.402164 10.967418 8.840078 7.183290 7.081503 39 H 6.759573 12.971364 10.497190 9.465383 9.355047 40 H 7.178780 11.752074 8.250438 9.081294 9.051061 41 H 4.993603 9.466993 5.976360 6.639009 6.644633 42 H 4.927668 6.253424 2.344762 3.314359 4.083950 43 H 3.876232 6.760964 3.895390 2.543910 3.487515 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038410 6.971498 6.041499 0.000000 10 N 15.597078 14.410854 13.552064 7.626840 0.000000 11 C 1.364920 1.324102 2.093504 8.052532 15.574206 12 C 1.324457 2.218179 1.351967 6.808051 14.335181 13 C 3.613029 2.450108 1.449751 4.666064 12.118930 14 C 4.388519 3.428596 2.505618 3.796862 11.414349 15 C 4.561805 3.362127 2.990606 4.693201 12.135632 16 C 4.562118 3.911015 3.608642 5.633876 13.002351 17 C 5.289904 4.541565 4.604113 6.678723 13.800586 18 C 5.985725 4.762811 5.094076 6.929150 13.788155 19 C 5.959682 4.300184 4.659951 6.211271 13.005573 20 C 5.277120 3.566123 3.633214 5.094123 12.192899 21 C 5.812145 4.647912 3.792111 2.385612 9.960116 22 C 6.766805 5.871340 4.855623 1.346582 8.930315 23 C 8.474810 7.998042 6.813661 2.311874 7.791429 24 C 8.891680 8.053652 7.007331 1.342810 6.876356 25 C 10.315676 9.364565 8.373208 2.445627 5.400938 26 C 11.304117 10.527275 9.456231 3.728075 4.841861 27 C 12.626041 11.753032 10.726826 4.873500 3.516106 28 C 13.045420 11.945659 11.035299 5.078798 2.596666 29 C 12.205731 10.940125 10.128584 4.232095 3.517658 30 C 10.835879 9.616661 8.776048 2.844408 4.841965 31 C 14.451425 13.299768 12.419972 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010272 16.500824 33 H 2.153099 3.245083 2.137829 6.586940 14.015311 34 H 4.379145 4.266643 3.732616 5.833065 13.223501 35 H 6.815739 5.654657 6.099767 7.863106 14.478377 36 H 6.325051 4.809721 4.209346 2.559907 9.755504 37 H 9.187068 8.891717 7.656275 3.347083 7.723975 38 H 11.143848 10.582158 9.426995 4.085558 5.639543 39 H 13.415536 12.652627 11.578974 5.835184 3.499051 40 H 12.709062 11.288986 10.582970 4.869628 3.500713 41 H 10.254978 8.880361 8.145172 2.485062 5.658079 42 H 4.219176 2.510065 2.057285 4.773933 11.994023 43 H 3.989988 3.242948 2.081247 4.525524 11.799555 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367855 3.299666 1.559790 0.000000 15 C 4.253056 3.831675 2.578993 1.571199 0.000000 16 C 4.427656 4.044627 3.617126 2.578132 1.401538 17 C 4.944678 5.056932 4.761621 3.850172 2.403325 18 C 5.339700 5.808531 5.142644 4.382330 2.811178 19 C 5.167722 5.642738 4.467864 3.878502 2.437596 20 C 4.617592 4.717254 3.187428 2.598244 1.398737 21 C 5.723329 4.672135 2.499562 1.485820 2.455870 22 C 6.868316 5.530390 3.559431 2.580568 3.656440 23 C 8.849361 7.176007 5.622642 4.757526 5.902390 24 C 9.058778 7.611886 5.672232 4.815488 5.816644 25 C 10.424753 9.038555 6.993926 6.188062 7.095808 26 C 11.527685 10.001511 8.114800 7.325659 8.307379 27 C 12.797254 11.327042 9.353239 8.588559 9.507312 28 C 13.072807 11.776604 9.616942 8.875388 9.663849 29 C 12.117379 10.977437 8.697399 7.968195 8.649836 30 C 10.772576 9.606668 7.353979 6.592008 7.316333 31 C 14.448919 13.186563 10.992100 10.272820 11.020702 32 H 1.081483 3.141202 4.475214 5.327075 5.009987 33 H 3.157127 1.079707 2.863028 3.405619 4.219490 34 H 4.568699 3.819044 3.855271 2.805830 2.181648 35 H 6.124294 6.763893 6.215736 5.467666 3.896677 36 H 6.010411 5.286361 2.908453 2.197116 2.686406 37 H 9.670123 7.889239 6.533591 5.705103 6.867108 38 H 11.494144 9.831678 8.158061 7.371967 8.443718 39 H 13.657890 12.105136 10.231348 9.474361 10.436958 40 H 12.512592 11.521725 9.150649 8.460942 9.020400 41 H 10.079723 9.075884 6.725310 5.983931 6.583848 42 H 3.759257 3.343739 1.087072 2.183717 2.840300 43 H 4.118028 2.776942 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398528 0.000000 19 C 2.808053 2.398092 1.387836 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577786 4.712417 5.019688 4.306917 3.025139 22 C 4.543699 5.717987 6.143872 5.536966 4.328815 23 C 6.511581 7.711700 8.314574 7.864046 6.715571 24 C 6.615125 7.706883 8.080634 7.463272 6.356669 25 C 7.925358 8.929242 9.184266 8.504419 7.474766 26 C 9.048339 10.089030 10.437616 9.827068 8.788365 27 C 10.278329 11.257045 11.515795 10.860231 9.877432 28 C 10.521223 11.399122 11.488281 10.738205 9.836958 29 C 9.578696 10.392209 10.367115 9.546121 8.687332 30 C 8.249786 9.119619 9.161770 8.360156 7.433460 31 C 11.884231 12.714804 12.743311 11.972862 11.123760 32 H 5.087999 5.352149 5.603392 5.501154 5.183519 33 H 4.366941 5.521583 6.420090 6.304706 5.293852 34 H 1.082580 2.133532 3.405796 3.889295 3.399835 35 H 3.404992 2.141957 1.089476 2.180217 3.383173 36 H 3.963958 4.878087 4.876419 3.928799 2.712023 37 H 7.374590 8.582159 9.262551 8.880557 7.745501 38 H 9.089080 10.197560 10.683071 10.161907 9.080989 39 H 11.156961 12.160157 12.479460 11.866550 10.872269 40 H 9.994185 10.710633 10.546315 9.660704 8.893068 41 H 7.587899 8.389026 8.317790 7.443176 6.556434 42 H 4.076375 5.031928 5.115785 4.194109 2.942495 43 H 4.483333 5.720378 6.183797 5.514622 4.197506 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806617 2.439200 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822624 3.621704 2.562169 1.475635 0.000000 26 C 6.044345 4.749875 3.027518 2.514940 1.405292 27 C 7.246052 6.010575 4.415616 3.787452 2.428239 28 C 7.443460 6.358525 5.234139 4.279722 2.804273 29 C 6.495604 5.572053 4.986141 3.768918 2.428439 30 C 5.126340 4.184948 3.809319 2.487912 1.406054 31 C 8.826426 7.775585 6.641424 5.712514 4.237085 32 H 6.657314 7.855229 9.894016 10.059630 11.406817 33 H 4.674742 5.284677 6.615467 7.224881 8.671394 34 H 3.900818 4.643268 6.316987 6.648514 8.022431 35 H 6.057892 7.144110 9.267039 9.001177 10.046010 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945970 38 H 6.227332 4.864482 2.719631 2.752470 2.170024 39 H 8.179930 6.897909 5.066740 4.662062 3.410751 40 H 6.975612 6.212572 5.931384 4.636142 3.411574 41 H 4.499032 3.798470 4.086697 2.679694 2.153072 42 H 2.704494 3.887224 6.098052 5.905644 7.101521 43 H 2.758847 3.453932 5.181867 5.353853 6.669291 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540586 13.794407 14.022726 13.024427 11.693363 33 H 9.520538 10.873907 11.439204 10.750212 9.380688 34 H 9.030899 10.315620 10.698301 9.868779 8.520290 35 H 11.295985 12.330121 12.250654 11.112627 9.960148 36 H 6.271786 7.347390 7.338920 6.242644 4.939655 37 H 2.889111 4.225586 5.279292 5.317597 4.327282 38 H 1.083883 2.130970 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400867 2.146294 1.083207 42 H 8.308965 9.461335 9.573332 8.550702 7.261284 43 H 7.682622 8.934411 9.294439 8.481718 7.154668 31 32 33 34 35 31 C 0.000000 32 H 15.385306 0.000000 33 H 12.859644 4.171935 0.000000 34 H 12.087974 5.299735 3.919837 0.000000 35 H 13.463637 6.242018 7.399835 4.269889 0.000000 36 H 8.659530 6.851577 5.457562 4.524074 5.862216 37 H 6.613888 10.729745 7.223498 7.072778 10.200947 38 H 4.586411 12.535699 9.247697 8.943367 11.568794 39 H 2.679818 14.673640 11.586264 11.126249 13.295328 40 H 2.681413 13.370531 11.381154 10.384210 11.234801 41 H 4.602378 10.955520 8.961486 7.972061 9.101995 42 H 10.899056 4.603196 3.842788 4.548629 6.151320 43 H 10.671324 5.145233 2.775251 4.544013 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549990 0.000000 38 H 6.626878 2.215449 0.000000 39 H 8.347631 4.665049 2.451929 0.000000 40 H 6.565313 6.342639 4.965437 4.311307 0.000000 41 H 4.132929 4.814340 4.308252 4.964109 2.477551 42 H 2.689438 7.071408 8.482852 10.393206 8.887568 43 H 3.310413 6.011958 7.647572 9.755647 9.012869 41 42 43 41 H 0.000000 42 H 6.525401 0.000000 43 H 6.646921 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099222 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6847973432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000002 -0.000001 0.000001 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2902 2754. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2849 1270. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000866 -0.000000155 -0.000000353 2 9 -0.000000624 0.000001932 0.000000226 3 9 0.000000877 0.000000031 0.000000348 4 8 -0.000000888 0.000000099 -0.000000310 5 1 -0.000000985 0.000000485 -0.000000252 6 7 -0.000001162 -0.000000470 -0.000000575 7 7 -0.000000242 -0.000000493 -0.000000174 8 7 -0.000000527 -0.000000544 -0.000000327 9 7 0.000000238 -0.000000166 0.000000089 10 7 0.000001592 -0.000000522 0.000000447 11 6 -0.000000635 -0.000000431 -0.000000356 12 6 -0.000001088 -0.000000488 -0.000000536 13 6 -0.000000236 -0.000000601 -0.000000241 14 6 -0.000000270 -0.000000006 -0.000000157 15 6 -0.000000103 0.000000527 0.000000092 16 6 -0.000000436 0.000001036 0.000000097 17 6 -0.000000236 0.000001454 0.000000283 18 6 0.000000334 0.000001476 0.000000482 19 6 0.000000718 0.000000983 0.000000517 20 6 0.000000469 0.000000493 0.000000305 21 6 0.000000061 -0.000000069 -0.000000013 22 6 -0.000000141 -0.000000124 -0.000000047 23 6 -0.000000627 -0.000000207 -0.000000291 24 6 -0.000000005 -0.000000226 -0.000000082 25 6 0.000000317 -0.000000294 0.000000045 26 6 0.000000099 -0.000000373 -0.000000077 27 6 0.000000429 -0.000000476 0.000000035 28 6 0.000000984 -0.000000429 0.000000237 29 6 0.000001205 -0.000000295 0.000000350 30 6 0.000000873 -0.000000278 0.000000260 31 6 0.000001286 -0.000000432 0.000000485 32 1 -0.000000543 -0.000000371 -0.000000303 33 1 -0.000001409 -0.000000572 -0.000000677 34 1 -0.000000914 0.000001028 -0.000000099 35 1 0.000000471 0.000001868 0.000000635 36 1 0.000000524 -0.000000081 0.000000177 37 1 -0.000000928 -0.000000253 -0.000000425 38 1 -0.000000380 -0.000000406 -0.000000245 39 1 0.000000197 -0.000000509 -0.000000045 40 1 0.000001674 -0.000000285 0.000000576 41 1 0.000001089 -0.000000191 0.000000375 42 1 0.000000222 -0.000000723 -0.000000091 43 1 -0.000000410 -0.000000943 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000046 Search for a local minimum. Step number 34 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 34 Trust test= 0.00D+00 RLast= 5.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00271 0.00506 0.00704 0.00930 Eigenvalues --- 0.01196 0.01461 0.01496 0.01606 0.01733 Eigenvalues --- 0.01757 0.01791 0.01946 0.02002 0.02017 Eigenvalues --- 0.02019 0.02077 0.02083 0.02089 0.02127 Eigenvalues --- 0.02131 0.02148 0.02160 0.02168 0.02243 Eigenvalues --- 0.02291 0.02311 0.02385 0.02417 0.02448 Eigenvalues --- 0.02505 0.03963 0.04742 0.04937 0.05471 Eigenvalues --- 0.05795 0.06457 0.06621 0.07275 0.07518 Eigenvalues --- 0.07864 0.08247 0.09440 0.12042 0.12880 Eigenvalues --- 0.14484 0.15560 0.15802 0.15963 0.15981 Eigenvalues --- 0.16000 0.16004 0.16007 0.16028 0.16139 Eigenvalues --- 0.16229 0.17465 0.19068 0.20084 0.22034 Eigenvalues --- 0.22626 0.22863 0.23061 0.23372 0.23781 Eigenvalues --- 0.23990 0.24035 0.24262 0.24693 0.24952 Eigenvalues --- 0.25051 0.25179 0.25308 0.25716 0.25842 Eigenvalues --- 0.26617 0.28308 0.31135 0.33130 0.33928 Eigenvalues --- 0.34455 0.34693 0.34921 0.35032 0.35292 Eigenvalues --- 0.35384 0.35403 0.35457 0.35563 0.35679 Eigenvalues --- 0.35921 0.36004 0.36199 0.36765 0.38648 Eigenvalues --- 0.39271 0.39717 0.40390 0.41276 0.41918 Eigenvalues --- 0.42347 0.42579 0.44234 0.44825 0.44927 Eigenvalues --- 0.45514 0.45950 0.46121 0.46236 0.47872 Eigenvalues --- 0.48466 0.49453 0.50524 0.50593 0.51142 Eigenvalues --- 0.52345 0.52924 0.53431 0.54419 0.55464 Eigenvalues --- 0.58767 0.65231 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.54394246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08651 0.91349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 0.00000 0.00000 -0.00000 -0.00000 3.38115 R2 3.20189 -0.00000 0.00000 -0.00000 -0.00000 3.20189 R3 2.56469 -0.00000 0.00000 -0.00000 -0.00000 2.56469 R4 2.61720 0.00000 0.00000 0.00000 0.00000 2.61720 R5 1.83163 0.00000 0.00000 -0.00000 -0.00000 1.83163 R6 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R7 2.57932 -0.00000 -0.00000 0.00000 0.00000 2.57932 R8 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R9 2.57739 -0.00000 -0.00000 0.00000 0.00000 2.57739 R10 2.50219 0.00000 0.00000 -0.00000 -0.00000 2.50219 R11 2.55485 -0.00000 -0.00000 0.00000 0.00000 2.55485 R12 2.73963 -0.00000 -0.00000 0.00000 0.00000 2.73963 R13 2.54467 0.00000 0.00000 -0.00000 0.00000 2.54467 R14 2.53754 -0.00000 -0.00000 -0.00000 -0.00000 2.53754 R15 2.19936 -0.00000 -0.00000 -0.00000 -0.00000 2.19936 R16 2.04371 0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94758 -0.00000 0.00000 -0.00000 0.00000 2.94758 R19 2.05427 -0.00000 -0.00000 0.00000 0.00000 2.05427 R20 2.06385 0.00000 0.00000 -0.00000 -0.00000 2.06385 R21 2.96914 -0.00000 -0.00000 0.00000 0.00000 2.96914 R22 2.80779 0.00000 0.00000 -0.00000 -0.00000 2.80779 R23 2.64852 -0.00000 -0.00000 0.00000 0.00000 2.64852 R24 2.64323 -0.00000 -0.00000 0.00000 0.00000 2.64323 R25 2.62678 0.00000 0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 -0.00000 0.00000 0.00000 2.04578 R27 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R28 2.62263 -0.00000 -0.00000 0.00000 0.00000 2.62263 R29 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R30 2.59059 -0.00000 0.00000 0.00000 0.00000 2.59059 R31 2.61260 0.00000 0.00000 -0.00000 -0.00000 2.61260 R32 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R33 2.66113 -0.00000 0.00000 -0.00000 -0.00000 2.66113 R34 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R35 2.78855 -0.00000 0.00000 -0.00000 -0.00000 2.78855 R36 2.65562 -0.00000 0.00000 -0.00000 -0.00000 2.65562 R37 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R38 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R39 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R40 2.65511 0.00000 -0.00000 0.00000 0.00000 2.65511 R41 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R42 2.65669 0.00000 -0.00000 0.00000 0.00000 2.65669 R43 2.70762 0.00000 -0.00000 0.00000 0.00000 2.70762 R44 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 R45 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R46 2.04697 -0.00000 0.00000 -0.00000 -0.00000 2.04697 A1 1.55059 -0.00000 -0.00000 0.00000 -0.00000 1.55059 A2 1.90917 0.00000 0.00000 -0.00000 -0.00000 1.90917 A3 1.78921 -0.00000 -0.00000 0.00000 0.00000 1.78921 A4 1.78543 0.00000 0.00000 -0.00000 -0.00000 1.78543 A5 1.91149 -0.00000 -0.00000 0.00000 0.00000 1.91149 A6 2.11311 0.00000 0.00000 -0.00000 0.00000 2.11311 A7 2.25829 -0.00000 0.00000 -0.00000 -0.00000 2.25829 A8 1.96381 -0.00000 -0.00000 0.00000 -0.00000 1.96381 A9 2.01100 -0.00000 -0.00000 0.00000 0.00000 2.01100 A10 2.15047 -0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21423 -0.00000 -0.00000 0.00000 0.00000 2.21423 A14 2.14132 -0.00000 -0.00000 0.00000 -0.00000 2.14132 A15 1.96653 -0.00000 0.00000 -0.00000 -0.00000 1.96653 A16 1.87660 0.00000 0.00000 -0.00000 -0.00000 1.87660 A17 1.90444 -0.00000 -0.00000 0.00000 -0.00000 1.90444 A18 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A19 1.88391 0.00000 -0.00000 0.00000 0.00000 1.88391 A20 1.91417 -0.00000 -0.00000 0.00000 0.00000 1.91417 A21 1.83082 -0.00000 -0.00000 0.00000 0.00000 1.83082 A22 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.95496 -0.00000 -0.00000 0.00000 0.00000 1.95496 A24 1.93580 -0.00000 0.00000 -0.00000 -0.00000 1.93580 A25 1.92489 0.00000 -0.00000 0.00000 -0.00000 1.92489 A26 1.86524 -0.00000 0.00000 -0.00000 0.00000 1.86524 A27 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A28 2.12837 -0.00000 -0.00000 0.00000 0.00000 2.12837 A29 2.05628 0.00000 0.00000 -0.00000 -0.00000 2.05628 A30 2.07415 -0.00000 -0.00000 0.00000 -0.00000 2.07415 A31 2.13523 0.00000 -0.00000 0.00000 -0.00000 2.13523 A32 2.07265 0.00000 0.00000 -0.00000 0.00000 2.07265 A33 2.06245 0.00000 -0.00000 0.00000 -0.00000 2.06245 A34 2.08784 -0.00000 -0.00000 0.00000 0.00000 2.08784 A35 2.13191 0.00000 0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 -0.00000 -0.00000 0.00000 0.00000 2.07309 A37 2.06489 0.00000 0.00000 -0.00000 -0.00000 2.06489 A38 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A39 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A40 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A41 2.08498 -0.00000 -0.00000 -0.00000 -0.00000 2.08497 A42 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A43 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A44 2.03575 -0.00000 -0.00000 0.00000 0.00000 2.03575 A45 2.01003 -0.00000 -0.00000 0.00000 0.00000 2.01003 A46 1.96152 0.00000 0.00000 -0.00000 0.00000 1.96152 A47 2.19342 0.00000 0.00000 -0.00000 -0.00000 2.19342 A48 2.12721 -0.00000 -0.00000 0.00000 0.00000 2.12721 A49 1.95324 0.00000 0.00000 0.00000 0.00000 1.95324 A50 2.09845 -0.00000 0.00000 -0.00000 0.00000 2.09845 A51 2.23148 -0.00000 -0.00000 0.00000 -0.00000 2.23148 A52 1.99557 0.00000 0.00000 -0.00000 0.00000 1.99557 A53 2.09993 -0.00000 -0.00000 0.00000 0.00000 2.09993 A54 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 A55 2.12215 0.00000 0.00000 -0.00000 -0.00000 2.12215 A56 2.08341 -0.00000 -0.00000 0.00000 0.00000 2.08341 A57 2.07763 0.00000 0.00000 0.00000 0.00000 2.07763 A58 2.10652 0.00000 -0.00000 0.00000 -0.00000 2.10652 A59 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A60 2.06849 -0.00000 0.00000 -0.00000 0.00000 2.06849 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A63 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A64 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A65 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A66 2.09516 -0.00000 -0.00000 0.00000 -0.00000 2.09516 A67 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A69 2.09936 0.00000 -0.00000 0.00000 0.00000 2.09936 A70 2.10713 0.00000 -0.00000 0.00000 0.00000 2.10713 A71 2.08018 -0.00000 -0.00000 0.00000 0.00000 2.08018 A72 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D1 -0.00669 -0.00000 -0.00000 0.00000 -0.00000 -0.00669 D2 3.08657 -0.00000 -0.00000 -0.00000 -0.00000 3.08657 D3 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D4 3.13754 0.00000 -0.00000 0.00000 -0.00000 3.13754 D5 -2.91183 0.00000 -0.00000 0.00000 0.00000 -2.91183 D6 -0.81134 -0.00000 -0.00000 0.00000 0.00000 -0.81134 D7 1.28323 -0.00000 -0.00000 0.00000 0.00000 1.28323 D8 0.00212 0.00000 -0.00000 0.00000 0.00000 0.00212 D9 3.13631 0.00000 -0.00000 0.00000 0.00000 3.13631 D10 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D11 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D12 -0.00316 -0.00000 -0.00000 0.00000 0.00000 -0.00316 D13 -3.12089 -0.00000 0.00000 -0.00000 0.00000 -3.12089 D14 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D15 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D16 0.00479 0.00000 -0.00000 0.00000 0.00000 0.00479 D17 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D18 3.11993 0.00000 -0.00000 0.00000 0.00000 3.11993 D19 -0.02175 0.00000 -0.00000 0.00000 -0.00000 -0.02175 D20 1.78944 0.00000 -0.00000 0.00000 -0.00000 1.78944 D21 -0.32658 -0.00000 -0.00000 0.00000 -0.00000 -0.32658 D22 -2.40153 -0.00000 -0.00000 0.00000 -0.00000 -2.40153 D23 -1.32304 0.00000 -0.00000 0.00000 -0.00000 -1.32304 D24 2.84412 -0.00000 -0.00000 0.00000 -0.00000 2.84412 D25 0.76916 -0.00000 -0.00000 0.00000 -0.00000 0.76916 D26 0.01021 0.00000 0.00000 -0.00000 0.00000 0.01021 D27 -3.08515 0.00000 0.00000 0.00000 0.00000 -3.08515 D28 -0.00921 -0.00000 -0.00000 0.00000 -0.00000 -0.00921 D29 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D30 1.12981 -0.00000 0.00000 -0.00000 -0.00000 1.12981 D31 -0.98237 -0.00000 0.00000 -0.00000 -0.00000 -0.98237 D32 -3.04527 -0.00000 -0.00000 -0.00000 -0.00000 -3.04527 D33 -3.06110 0.00000 0.00000 -0.00000 -0.00000 -3.06110 D34 1.10990 -0.00000 0.00000 -0.00000 -0.00000 1.10990 D35 -0.95300 0.00000 0.00000 -0.00000 -0.00000 -0.95300 D36 -0.97421 0.00000 0.00000 -0.00000 -0.00000 -0.97421 D37 -3.08639 -0.00000 0.00000 -0.00000 -0.00000 -3.08639 D38 1.13390 0.00000 -0.00000 -0.00000 -0.00000 1.13390 D39 -0.03798 0.00000 -0.00000 0.00000 -0.00000 -0.03798 D40 -3.12870 0.00000 -0.00000 0.00000 -0.00000 -3.12870 D41 2.00016 -0.00000 -0.00000 0.00000 -0.00000 2.00016 D42 -1.09056 -0.00000 -0.00000 0.00000 -0.00000 -1.09056 D43 -2.18427 -0.00000 -0.00000 0.00000 -0.00000 -2.18427 D44 1.00820 -0.00000 -0.00000 -0.00000 -0.00000 1.00820 D45 0.12625 0.00000 0.00000 -0.00000 0.00000 0.12625 D46 -3.01605 0.00000 0.00000 -0.00000 0.00000 -3.01605 D47 -1.90584 0.00000 0.00000 -0.00000 0.00000 -1.90584 D48 1.23505 0.00000 0.00000 -0.00000 0.00000 1.23505 D49 2.27162 0.00000 0.00000 0.00000 0.00000 2.27162 D50 -0.87068 0.00000 0.00000 -0.00000 0.00000 -0.87068 D51 -3.11197 0.00000 0.00000 -0.00000 -0.00000 -3.11197 D52 -0.02278 0.00000 0.00000 -0.00000 0.00000 -0.02278 D53 -0.01918 0.00000 0.00000 -0.00000 -0.00000 -0.01918 D54 3.07001 -0.00000 -0.00000 0.00000 0.00000 3.07001 D55 0.04905 -0.00000 0.00000 -0.00000 -0.00000 0.04905 D56 -3.13210 -0.00000 -0.00000 0.00000 0.00000 -3.13210 D57 -3.04282 0.00000 0.00000 -0.00000 -0.00000 -3.04282 D58 0.05921 -0.00000 -0.00000 0.00000 0.00000 0.05921 D59 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D60 -0.04660 -0.00000 0.00000 0.00000 0.00000 -0.04660 D61 0.05175 0.00000 0.00000 -0.00000 -0.00000 0.05175 D62 -3.13769 0.00000 0.00000 -0.00000 -0.00000 -3.13769 D63 -3.11554 0.00000 0.00000 -0.00000 0.00000 -3.11554 D64 0.07475 0.00000 -0.00000 0.00000 -0.00000 0.07475 D65 0.07457 -0.00000 -0.00000 -0.00000 -0.00000 0.07457 D66 -3.01833 -0.00000 -0.00000 0.00000 -0.00000 -3.01833 D67 -0.03479 0.00000 -0.00000 0.00000 0.00000 -0.03479 D68 3.05576 0.00000 0.00000 0.00000 0.00000 3.05576 D69 3.06940 -0.00000 -0.00000 0.00000 0.00000 3.06940 D70 -0.03178 0.00000 0.00000 -0.00000 -0.00000 -0.03178 D71 0.06545 0.00000 -0.00000 0.00000 -0.00000 0.06545 D72 -3.12877 0.00000 -0.00000 -0.00000 -0.00000 -3.12877 D73 -3.07545 0.00000 -0.00000 0.00000 0.00000 -3.07545 D74 0.01352 0.00000 -0.00000 -0.00000 -0.00000 0.01352 D75 0.00395 -0.00000 0.00000 -0.00000 0.00000 0.00395 D76 3.13684 -0.00000 -0.00000 0.00000 0.00000 3.13684 D77 -3.13152 0.00000 0.00000 -0.00000 0.00000 -3.13152 D78 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D79 -3.09415 0.00000 0.00000 0.00000 0.00000 -3.09414 D80 0.04764 0.00000 0.00000 -0.00000 0.00000 0.04765 D81 0.05663 0.00000 0.00000 -0.00000 0.00000 0.05663 D82 -3.08476 0.00000 0.00000 -0.00000 0.00000 -3.08476 D83 -3.13940 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D84 0.00625 0.00000 0.00000 -0.00000 0.00000 0.00625 D85 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D86 -3.13554 0.00000 0.00000 -0.00000 0.00000 -3.13554 D87 3.13956 -0.00000 -0.00000 0.00000 -0.00000 3.13956 D88 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D89 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D90 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D91 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D94 -0.00329 -0.00000 -0.00000 0.00000 -0.00000 -0.00329 D95 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D96 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D97 3.13942 -0.00000 -0.00000 0.00000 -0.00000 3.13942 D98 -0.00181 -0.00000 -0.00000 0.00000 -0.00000 -0.00181 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D101 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D102 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D105 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.893704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177576 5.333194 7.729906 2 9 0 -0.351522 7.447225 1.371169 3 9 0 2.903971 10.174124 4.808376 4 8 0 2.673635 5.922389 5.014508 5 1 0 1.725280 5.726954 4.971053 6 7 0 5.255025 6.051480 1.664129 7 7 0 4.960390 8.131447 2.526356 8 7 0 4.757667 7.181060 3.483372 9 7 0 1.855196 7.719840 8.754528 10 7 0 -0.053883 9.153987 15.997962 11 6 0 5.254589 7.401299 1.461660 12 6 0 4.935095 5.953398 2.945617 13 6 0 4.379442 7.547960 4.833968 14 6 0 2.861354 7.325404 5.114716 15 6 0 1.978457 8.110909 4.079273 16 6 0 1.170141 7.414017 3.170826 17 6 0 0.427650 8.135697 2.243421 18 6 0 0.418899 9.534050 2.223156 19 6 0 1.245833 10.220194 3.101494 20 6 0 2.011572 9.506170 3.986441 21 6 0 2.505823 7.839938 6.462497 22 6 0 2.171945 7.117149 7.592755 23 6 0 1.759683 5.491863 9.364246 24 6 0 1.630522 6.841448 9.745026 25 6 0 1.271107 7.316879 11.094946 26 6 0 1.085340 6.424463 12.164493 27 6 0 0.744687 6.892163 13.427079 28 6 0 0.584161 8.271547 13.640660 29 6 0 0.769409 9.173216 12.578060 30 6 0 1.109523 8.695321 11.320277 31 6 0 0.232192 8.758344 14.941467 32 1 0 5.482974 7.857336 0.507995 33 1 0 4.821903 5.044466 3.517278 34 1 0 1.139595 6.332488 3.134225 35 1 0 -0.273007 10.036670 1.548177 36 1 0 2.505506 8.916816 6.587163 37 1 0 1.620077 4.613278 9.978028 38 1 0 1.208185 5.356776 12.023944 39 1 0 0.603872 6.196970 14.246743 40 1 0 0.645884 10.237510 12.743535 41 1 0 1.252812 9.385377 10.497702 42 1 0 4.631091 8.596606 4.970863 43 1 0 4.945351 6.938577 5.541907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162332 0.000000 3 F 5.700666 5.463388 0.000000 4 O 2.822518 4.975000 4.262956 0.000000 5 H 2.823276 4.497956 4.603596 0.969258 0.000000 6 N 6.839611 5.785093 5.692972 4.231463 4.847697 7 N 6.530789 5.478963 3.689038 4.037337 4.714241 8 N 5.301370 5.534985 3.761682 2.876077 3.677362 9 N 2.617224 7.710897 4.763986 4.229471 4.278220 10 N 9.377560 14.729043 11.618797 11.769403 11.683438 11 C 7.282580 5.607030 4.941100 4.633706 5.251219 12 C 5.556796 5.714781 5.040819 3.065204 3.802181 13 C 4.259092 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966302 15 C 4.591565 3.633609 2.375925 2.479427 2.557853 16 C 5.111747 2.356974 3.647729 2.807956 2.528869 17 C 6.404512 1.357176 4.106866 4.197869 3.863400 18 C 7.145937 2.382073 3.642614 5.091127 4.873556 19 C 6.795080 3.637984 2.380124 4.916236 4.890228 20 C 5.608459 4.082048 1.384961 3.786652 3.915852 21 C 2.828045 5.851518 2.888436 2.408699 2.701547 22 C 1.789228 6.721977 4.199253 2.885568 3.000913 23 C 1.694367 8.495288 6.632414 4.465521 4.399614 24 C 2.575811 8.626526 6.090888 4.930573 4.903253 25 C 4.010011 9.859095 7.095848 6.394014 6.343201 26 C 4.695680 10.936474 8.454575 7.341461 7.255455 27 C 6.077938 12.118363 9.471843 8.685197 8.592069 28 C 6.790427 12.332698 9.327946 9.181228 9.107096 29 C 6.342972 11.394294 8.119493 8.449927 8.405770 30 C 5.033428 10.132974 6.914605 7.063874 7.035838 31 C 8.217225 13.645979 10.574610 10.608855 10.527478 32 H 8.333844 5.912242 5.523770 5.651997 6.211093 33 H 4.982175 6.094536 5.626614 2.761793 3.488313 34 H 4.816251 2.564066 4.546864 2.461083 2.020801 35 H 8.145048 2.596675 4.554226 6.133959 5.855158 36 H 3.775677 6.126084 2.214427 3.386459 3.660025 37 H 2.425518 9.273430 7.700435 5.240256 5.130414 38 H 4.402163 10.967420 8.840078 7.183290 7.081504 39 H 6.759573 12.971366 10.497190 9.465383 9.355047 40 H 7.178780 11.752074 8.250439 9.081294 9.051061 41 H 4.993603 9.466991 5.976360 6.639009 6.644632 42 H 4.927668 6.253424 2.344762 3.314359 4.083950 43 H 3.876232 6.760964 3.895389 2.543910 3.487515 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038410 6.971498 6.041499 0.000000 10 N 15.597078 14.410854 13.552064 7.626841 0.000000 11 C 1.364920 1.324102 2.093504 8.052532 15.574206 12 C 1.324457 2.218179 1.351967 6.808050 14.335181 13 C 3.613029 2.450108 1.449751 4.666064 12.118930 14 C 4.388519 3.428596 2.505618 3.796862 11.414349 15 C 4.561805 3.362127 2.990606 4.693202 12.135632 16 C 4.562118 3.911015 3.608642 5.633876 13.002352 17 C 5.289904 4.541564 4.604113 6.678723 13.800587 18 C 5.985726 4.762810 5.094076 6.929150 13.788156 19 C 5.959682 4.300184 4.659951 6.211271 13.005574 20 C 5.277120 3.566123 3.633214 5.094123 12.192899 21 C 5.812145 4.647912 3.792111 2.385612 9.960116 22 C 6.766805 5.871340 4.855623 1.346582 8.930315 23 C 8.474810 7.998042 6.813661 2.311874 7.791429 24 C 8.891680 8.053652 7.007330 1.342810 6.876356 25 C 10.315675 9.364565 8.373208 2.445627 5.400938 26 C 11.304116 10.527274 9.456230 3.728075 4.841861 27 C 12.626040 11.753031 10.726825 4.873500 3.516106 28 C 13.045419 11.945659 11.035298 5.078798 2.596666 29 C 12.205731 10.940126 10.128585 4.232095 3.517658 30 C 10.835879 9.616662 8.776048 2.844408 4.841965 31 C 14.451425 13.299768 12.419971 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010272 16.500824 33 H 2.153099 3.245083 2.137829 6.586939 14.015311 34 H 4.379145 4.266642 3.732616 5.833065 13.223502 35 H 6.815740 5.654657 6.099767 7.863106 14.478378 36 H 6.325051 4.809721 4.209347 2.559907 9.755504 37 H 9.187067 8.891717 7.656274 3.347083 7.723975 38 H 11.143846 10.582156 9.426994 4.085558 5.639543 39 H 13.415535 12.652626 11.578973 5.835184 3.499051 40 H 12.709063 11.288987 10.582971 4.869628 3.500713 41 H 10.254979 8.880362 8.145173 2.485062 5.658079 42 H 4.219176 2.510065 2.057285 4.773933 11.994023 43 H 3.989988 3.242948 2.081247 4.525524 11.799554 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367855 3.299666 1.559790 0.000000 15 C 4.253056 3.831675 2.578993 1.571199 0.000000 16 C 4.427655 4.044627 3.617126 2.578132 1.401538 17 C 4.944678 5.056932 4.761621 3.850172 2.403325 18 C 5.339700 5.808531 5.142644 4.382330 2.811178 19 C 5.167722 5.642738 4.467864 3.878502 2.437596 20 C 4.617592 4.717254 3.187428 2.598244 1.398737 21 C 5.723329 4.672135 2.499562 1.485820 2.455870 22 C 6.868316 5.530390 3.559431 2.580568 3.656440 23 C 8.849361 7.176006 5.622641 4.757526 5.902390 24 C 9.058777 7.611885 5.672232 4.815488 5.816644 25 C 10.424752 9.038554 6.993926 6.188061 7.095808 26 C 11.527684 10.001510 8.114799 7.325659 8.307379 27 C 12.797253 11.327040 9.353238 8.588559 9.507313 28 C 13.072807 11.776604 9.616942 8.875388 9.663850 29 C 12.117379 10.977437 8.697399 7.968195 8.649836 30 C 10.772576 9.606668 7.353980 6.592008 7.316333 31 C 14.448919 13.186563 10.992100 10.272820 11.020702 32 H 1.081483 3.141202 4.475214 5.327075 5.009987 33 H 3.157127 1.079707 2.863028 3.405619 4.219491 34 H 4.568699 3.819044 3.855271 2.805830 2.181648 35 H 6.124294 6.763894 6.215736 5.467666 3.896677 36 H 6.010411 5.286361 2.908453 2.197116 2.686406 37 H 9.670123 7.889238 6.533591 5.705103 6.867108 38 H 11.494143 9.831676 8.158059 7.371967 8.443718 39 H 13.657889 12.105135 10.231346 9.474360 10.436958 40 H 12.512593 11.521726 9.150650 8.460943 9.020400 41 H 10.079724 9.075884 6.725311 5.983931 6.583848 42 H 3.759257 3.343739 1.087072 2.183717 2.840300 43 H 4.118028 2.776942 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398528 0.000000 19 C 2.808054 2.398092 1.387837 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577786 4.712417 5.019688 4.306917 3.025139 22 C 4.543699 5.717987 6.143872 5.536967 4.328815 23 C 6.511581 7.711700 8.314574 7.864046 6.715571 24 C 6.615126 7.706884 8.080635 7.463272 6.356669 25 C 7.925358 8.929243 9.184267 8.504420 7.474766 26 C 9.048340 10.089031 10.437617 9.827069 8.788365 27 C 10.278329 11.257046 11.515797 10.860232 9.877432 28 C 10.521224 11.399123 11.488282 10.738206 9.836958 29 C 9.578696 10.392209 10.367115 9.546122 8.687332 30 C 8.249786 9.119619 9.161770 8.360156 7.433460 31 C 11.884231 12.714805 12.743312 11.972863 11.123760 32 H 5.087999 5.352149 5.603392 5.501155 5.183519 33 H 4.366941 5.521584 6.420091 6.304706 5.293853 34 H 1.082580 2.133532 3.405796 3.889296 3.399835 35 H 3.404992 2.141957 1.089476 2.180217 3.383173 36 H 3.963958 4.878087 4.876419 3.928799 2.712023 37 H 7.374591 8.582160 9.262552 8.880557 7.745501 38 H 9.089081 10.197562 10.683072 10.161908 9.080989 39 H 11.156962 12.160159 12.479462 11.866551 10.872269 40 H 9.994184 10.710632 10.546315 9.660704 8.893069 41 H 7.587898 8.389025 8.317789 7.443175 6.556434 42 H 4.076374 5.031928 5.115785 4.194109 2.942494 43 H 4.483333 5.720378 6.183797 5.514622 4.197506 21 22 23 24 25 21 C 0.000000 22 C 1.382528 0.000000 23 C 3.806617 2.439200 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822624 3.621704 2.562169 1.475635 0.000000 26 C 6.044345 4.749875 3.027518 2.514940 1.405292 27 C 7.246052 6.010575 4.415616 3.787452 2.428239 28 C 7.443460 6.358525 5.234139 4.279722 2.804273 29 C 6.495604 5.572054 4.986141 3.768918 2.428439 30 C 5.126340 4.184948 3.809318 2.487912 1.406053 31 C 8.826426 7.775585 6.641424 5.712514 4.237085 32 H 6.657314 7.855229 9.894016 10.059630 11.406816 33 H 4.674742 5.284677 6.615466 7.224880 8.671394 34 H 3.900818 4.643268 6.316987 6.648514 8.022432 35 H 6.057892 7.144110 9.267040 9.001177 10.046011 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945970 38 H 6.227332 4.864482 2.719631 2.752470 2.170024 39 H 8.179930 6.897909 5.066740 4.662062 3.410751 40 H 6.975612 6.212572 5.931383 4.636142 3.411574 41 H 4.499033 3.798471 4.086696 2.679694 2.153072 42 H 2.704494 3.887224 6.098052 5.905644 7.101521 43 H 2.758847 3.453932 5.181867 5.353852 6.669290 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540585 13.794407 14.022726 13.024427 11.693363 33 H 9.520537 10.873906 11.439203 10.750212 9.380688 34 H 9.030900 10.315621 10.698301 9.868779 8.520290 35 H 11.295986 12.330122 12.250654 11.112627 9.960148 36 H 6.271786 7.347390 7.338920 6.242644 4.939655 37 H 2.889111 4.225585 5.279292 5.317597 4.327282 38 H 1.083883 2.130970 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880149 3.400867 2.146294 1.083207 42 H 8.308964 9.461335 9.573332 8.550703 7.261284 43 H 7.682620 8.934409 9.294439 8.481719 7.154669 31 32 33 34 35 31 C 0.000000 32 H 15.385306 0.000000 33 H 12.859643 4.171935 0.000000 34 H 12.087975 5.299735 3.919838 0.000000 35 H 13.463638 6.242018 7.399836 4.269889 0.000000 36 H 8.659530 6.851577 5.457562 4.524074 5.862216 37 H 6.613888 10.729745 7.223497 7.072779 10.200947 38 H 4.586411 12.535698 9.247695 8.943368 11.568796 39 H 2.679818 14.673639 11.586262 11.126250 13.295330 40 H 2.681414 13.370532 11.381154 10.384210 11.234800 41 H 4.602378 10.955521 8.961486 7.972061 9.101994 42 H 10.899056 4.603196 3.842788 4.548628 6.151320 43 H 10.671324 5.145233 2.775251 4.544013 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626878 2.215449 0.000000 39 H 8.347631 4.665049 2.451929 0.000000 40 H 6.565314 6.342639 4.965437 4.311307 0.000000 41 H 4.132929 4.814340 4.308252 4.964109 2.477551 42 H 2.689438 7.071408 8.482850 10.393205 8.887569 43 H 3.310413 6.011958 7.647570 9.755645 9.012870 41 42 43 41 H 0.000000 42 H 6.525403 0.000000 43 H 6.646923 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099222 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6847940331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= -0.000002 0.000001 -0.000001 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3363 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 945 576. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000874 -0.000000108 -0.000000287 2 9 -0.000000609 0.000001933 0.000000252 3 9 0.000000874 0.000000035 0.000000346 4 8 -0.000000912 0.000000087 -0.000000316 5 1 -0.000000958 0.000000494 -0.000000258 6 7 -0.000001195 -0.000000440 -0.000000551 7 7 -0.000000186 -0.000000433 -0.000000262 8 7 -0.000000531 -0.000000551 -0.000000288 9 7 0.000000257 -0.000000266 -0.000000003 10 7 0.000001575 -0.000000504 0.000000485 11 6 -0.000000647 -0.000000438 -0.000000318 12 6 -0.000001077 -0.000000579 -0.000000615 13 6 -0.000000249 -0.000000573 -0.000000182 14 6 -0.000000317 -0.000000030 0.000000031 15 6 0.000000027 0.000000428 0.000000194 16 6 -0.000000489 0.000000989 0.000000025 17 6 -0.000000322 0.000001389 0.000000210 18 6 0.000000231 0.000001262 0.000000397 19 6 0.000000719 0.000001500 0.000000511 20 6 0.000000577 0.000000393 0.000000386 21 6 0.000000019 -0.000000107 0.000000099 22 6 -0.000000099 -0.000000032 -0.000000126 23 6 -0.000000604 -0.000000218 -0.000000367 24 6 -0.000000014 -0.000000161 -0.000000109 25 6 0.000000316 -0.000000295 0.000000046 26 6 0.000000015 -0.000000381 -0.000000087 27 6 0.000000333 -0.000000409 0.000000036 28 6 0.000000972 -0.000000396 0.000000279 29 6 0.000001277 -0.000000339 0.000000425 30 6 0.000000951 -0.000000258 0.000000311 31 6 0.000001336 -0.000000502 0.000000314 32 1 -0.000000546 -0.000000372 -0.000000290 33 1 -0.000001414 -0.000000567 -0.000000672 34 1 -0.000000907 0.000001019 -0.000000091 35 1 0.000000465 0.000001892 0.000000625 36 1 0.000000527 -0.000000149 0.000000157 37 1 -0.000000924 -0.000000242 -0.000000428 38 1 -0.000000429 -0.000000410 -0.000000255 39 1 0.000000151 -0.000000512 -0.000000071 40 1 0.000001725 -0.000000299 0.000000576 41 1 0.000001138 -0.000000190 0.000000384 42 1 0.000000224 -0.000000722 -0.000000102 43 1 -0.000000407 -0.000000940 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000056 Search for a local minimum. Step number 35 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 DE= -1.41D-11 DEPred=-1.89D-12 R= 7.44D+00 Trust test= 7.44D+00 RLast= 4.62D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00312 0.00507 0.00530 0.00888 Eigenvalues --- 0.01208 0.01448 0.01487 0.01609 0.01734 Eigenvalues --- 0.01758 0.01797 0.01952 0.02009 0.02015 Eigenvalues --- 0.02019 0.02066 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02152 0.02160 0.02168 0.02248 Eigenvalues --- 0.02271 0.02325 0.02396 0.02421 0.02444 Eigenvalues --- 0.02502 0.03962 0.04738 0.04869 0.05448 Eigenvalues --- 0.05730 0.06462 0.06663 0.07220 0.07590 Eigenvalues --- 0.07730 0.08247 0.09447 0.11794 0.12835 Eigenvalues --- 0.14525 0.15323 0.15812 0.15957 0.15982 Eigenvalues --- 0.16000 0.16004 0.16008 0.16030 0.16126 Eigenvalues --- 0.16235 0.17429 0.18682 0.19848 0.22030 Eigenvalues --- 0.22647 0.22857 0.23064 0.23375 0.23782 Eigenvalues --- 0.23977 0.24028 0.24269 0.24728 0.24942 Eigenvalues --- 0.25067 0.25128 0.25348 0.25733 0.25868 Eigenvalues --- 0.26599 0.28326 0.31152 0.33149 0.33622 Eigenvalues --- 0.34451 0.34697 0.35031 0.35044 0.35294 Eigenvalues --- 0.35384 0.35403 0.35468 0.35569 0.35705 Eigenvalues --- 0.35925 0.35979 0.36310 0.36783 0.38758 Eigenvalues --- 0.39273 0.39727 0.40484 0.41233 0.41904 Eigenvalues --- 0.42315 0.42520 0.44242 0.44774 0.44936 Eigenvalues --- 0.45422 0.45905 0.46127 0.46244 0.47727 Eigenvalues --- 0.48198 0.49478 0.50576 0.50581 0.51202 Eigenvalues --- 0.52361 0.52866 0.53447 0.54442 0.55465 Eigenvalues --- 0.58763 0.65176 1.25646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.40637084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55572 0.44428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 -0.00000 0.00000 -0.00000 -0.00000 3.38115 R2 3.20189 -0.00000 0.00000 -0.00000 -0.00000 3.20189 R3 2.56469 -0.00000 0.00000 0.00000 0.00000 2.56469 R4 2.61720 0.00000 -0.00000 0.00000 0.00000 2.61720 R5 1.83163 -0.00000 0.00000 -0.00000 -0.00000 1.83163 R6 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R7 2.57932 -0.00000 -0.00000 -0.00000 -0.00000 2.57932 R8 2.50286 -0.00000 0.00000 0.00000 0.00000 2.50286 R9 2.57739 0.00000 -0.00000 0.00000 0.00000 2.57739 R10 2.50219 -0.00000 0.00000 0.00000 0.00000 2.50219 R11 2.55485 0.00000 -0.00000 0.00000 0.00000 2.55485 R12 2.73963 0.00000 -0.00000 0.00000 0.00000 2.73963 R13 2.54467 -0.00000 -0.00000 -0.00000 -0.00000 2.54467 R14 2.53754 -0.00000 0.00000 -0.00000 -0.00000 2.53754 R15 2.19936 0.00000 0.00000 -0.00000 0.00000 2.19936 R16 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94758 0.00000 -0.00000 0.00000 0.00000 2.94758 R19 2.05427 0.00000 -0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R21 2.96914 0.00000 -0.00000 -0.00000 -0.00000 2.96914 R22 2.80779 -0.00000 0.00000 -0.00000 -0.00000 2.80779 R23 2.64852 0.00000 -0.00000 0.00000 0.00000 2.64852 R24 2.64323 0.00000 -0.00000 0.00000 0.00000 2.64323 R25 2.62678 0.00000 0.00000 -0.00000 0.00000 2.62678 R26 2.04578 0.00000 -0.00000 0.00000 -0.00000 2.04578 R27 2.64283 0.00000 -0.00000 0.00000 0.00000 2.64283 R28 2.62263 0.00000 -0.00000 0.00000 0.00000 2.62263 R29 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R30 2.59059 0.00000 -0.00000 0.00000 0.00000 2.59059 R31 2.61260 -0.00000 0.00000 -0.00000 -0.00000 2.61260 R32 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R33 2.66113 -0.00000 0.00000 0.00000 0.00000 2.66113 R34 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R35 2.78855 -0.00000 0.00000 -0.00000 -0.00000 2.78855 R36 2.65562 -0.00000 0.00000 -0.00000 0.00000 2.65562 R37 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R38 2.62455 -0.00000 -0.00000 0.00000 -0.00000 2.62455 R39 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R40 2.65511 -0.00000 -0.00000 -0.00000 -0.00000 2.65511 R41 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R42 2.65669 -0.00000 -0.00000 -0.00000 -0.00000 2.65669 R43 2.70762 -0.00000 -0.00000 -0.00000 -0.00000 2.70762 R44 2.62262 -0.00000 -0.00000 -0.00000 -0.00000 2.62262 R45 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R46 2.04697 -0.00000 0.00000 -0.00000 -0.00000 2.04697 A1 1.55059 -0.00000 0.00000 -0.00000 -0.00000 1.55059 A2 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 A3 1.78921 0.00000 -0.00000 -0.00000 -0.00000 1.78921 A4 1.78543 -0.00000 0.00000 -0.00000 0.00000 1.78543 A5 1.91149 -0.00000 -0.00000 -0.00000 -0.00000 1.91149 A6 2.11311 -0.00000 -0.00000 -0.00000 -0.00000 2.11311 A7 2.25829 0.00000 0.00000 0.00000 0.00000 2.25829 A8 1.96381 0.00000 0.00000 -0.00000 0.00000 1.96381 A9 2.01100 0.00000 -0.00000 0.00000 0.00000 2.01100 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21423 0.00000 -0.00000 -0.00000 -0.00000 2.21423 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.96653 0.00000 0.00000 -0.00000 -0.00000 1.96653 A16 1.87660 -0.00000 0.00000 -0.00000 -0.00000 1.87660 A17 1.90444 0.00000 0.00000 -0.00000 -0.00000 1.90444 A18 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A19 1.88391 0.00000 -0.00000 0.00000 0.00000 1.88391 A20 1.91417 0.00000 -0.00000 0.00000 0.00000 1.91417 A21 1.83082 0.00000 -0.00000 0.00000 0.00000 1.83082 A22 1.95349 -0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.95496 0.00000 -0.00000 0.00000 0.00000 1.95496 A24 1.93580 0.00000 0.00000 -0.00000 -0.00000 1.93580 A25 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A26 1.86524 0.00000 -0.00000 0.00000 0.00000 1.86524 A27 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A28 2.12837 0.00000 -0.00000 0.00000 0.00000 2.12837 A29 2.05628 -0.00000 0.00000 -0.00000 -0.00000 2.05628 A30 2.07415 0.00000 0.00000 -0.00000 -0.00000 2.07415 A31 2.13523 -0.00000 0.00000 0.00000 0.00000 2.13523 A32 2.07265 -0.00000 -0.00000 0.00000 0.00000 2.07265 A33 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 A34 2.08784 0.00000 -0.00000 -0.00000 -0.00000 2.08784 A35 2.13191 0.00000 0.00000 0.00000 0.00000 2.13191 A36 2.07309 0.00000 -0.00000 0.00000 0.00000 2.07309 A37 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 A38 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A39 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A40 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A41 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A42 2.15217 0.00000 -0.00000 0.00000 0.00000 2.15217 A43 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A44 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 A45 2.01003 0.00000 -0.00000 0.00000 0.00000 2.01003 A46 1.96152 0.00000 -0.00000 0.00000 0.00000 1.96152 A47 2.19342 0.00000 0.00000 0.00000 0.00000 2.19342 A48 2.12721 -0.00000 -0.00000 -0.00000 -0.00000 2.12721 A49 1.95324 0.00000 -0.00000 0.00000 0.00000 1.95324 A50 2.09845 -0.00000 -0.00000 0.00000 -0.00000 2.09845 A51 2.23148 -0.00000 0.00000 -0.00000 -0.00000 2.23148 A52 1.99557 -0.00000 -0.00000 -0.00000 -0.00000 1.99557 A53 2.09993 0.00000 -0.00000 0.00000 0.00000 2.09993 A54 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 A55 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A56 2.08341 -0.00000 -0.00000 -0.00000 -0.00000 2.08341 A57 2.07763 -0.00000 -0.00000 0.00000 -0.00000 2.07763 A58 2.10652 -0.00000 0.00000 -0.00000 -0.00000 2.10652 A59 2.10816 0.00000 0.00000 0.00000 0.00000 2.10817 A60 2.06849 -0.00000 -0.00000 -0.00000 -0.00000 2.06849 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.09823 -0.00000 -0.00000 0.00000 0.00000 2.09823 A63 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A64 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A65 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A66 2.09516 -0.00000 0.00000 -0.00000 -0.00000 2.09516 A67 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A68 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A69 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A70 2.10713 0.00000 -0.00000 0.00000 0.00000 2.10713 A71 2.08018 -0.00000 -0.00000 0.00000 0.00000 2.08018 A72 2.09587 0.00000 0.00000 -0.00000 -0.00000 2.09587 A73 3.14181 0.00000 -0.00000 0.00000 0.00000 3.14181 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D2 3.08657 0.00000 0.00000 0.00000 0.00000 3.08657 D3 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D4 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D5 -2.91183 0.00000 -0.00000 0.00000 0.00000 -2.91183 D6 -0.81134 0.00000 -0.00000 0.00000 0.00000 -0.81134 D7 1.28323 -0.00000 -0.00000 0.00000 0.00000 1.28323 D8 0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D9 3.13631 -0.00000 -0.00000 -0.00000 -0.00000 3.13631 D10 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D11 3.13763 -0.00000 0.00000 0.00000 0.00000 3.13763 D12 -0.00316 0.00000 -0.00000 0.00000 0.00000 -0.00316 D13 -3.12089 0.00000 -0.00000 0.00000 0.00000 -3.12089 D14 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D15 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D16 0.00479 -0.00000 -0.00000 -0.00000 -0.00000 0.00479 D17 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D18 3.11993 -0.00000 -0.00000 -0.00000 -0.00000 3.11993 D19 -0.02175 -0.00000 0.00000 -0.00000 -0.00000 -0.02175 D20 1.78944 -0.00000 0.00000 0.00000 0.00000 1.78944 D21 -0.32658 0.00000 0.00000 0.00000 0.00000 -0.32658 D22 -2.40153 0.00000 0.00000 0.00000 0.00000 -2.40153 D23 -1.32304 -0.00000 0.00000 0.00000 0.00000 -1.32304 D24 2.84412 0.00000 0.00000 0.00000 0.00000 2.84412 D25 0.76916 0.00000 0.00000 0.00000 0.00000 0.76916 D26 0.01021 -0.00000 -0.00000 -0.00000 -0.00000 0.01021 D27 -3.08515 -0.00000 -0.00000 -0.00000 -0.00000 -3.08515 D28 -0.00921 0.00000 0.00000 -0.00000 0.00000 -0.00921 D29 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D30 1.12981 0.00000 0.00000 0.00000 0.00000 1.12981 D31 -0.98237 0.00000 0.00000 0.00000 0.00000 -0.98237 D32 -3.04527 0.00000 0.00000 0.00000 0.00000 -3.04527 D33 -3.06110 -0.00000 0.00000 0.00000 0.00000 -3.06110 D34 1.10990 0.00000 0.00000 0.00000 0.00000 1.10990 D35 -0.95300 0.00000 0.00000 0.00000 0.00000 -0.95300 D36 -0.97421 -0.00000 0.00000 0.00000 0.00000 -0.97421 D37 -3.08639 0.00000 0.00000 0.00000 0.00000 -3.08639 D38 1.13390 0.00000 0.00000 0.00000 0.00000 1.13390 D39 -0.03798 -0.00000 0.00000 -0.00000 -0.00000 -0.03798 D40 -3.12870 -0.00000 0.00000 -0.00000 -0.00000 -3.12870 D41 2.00016 0.00000 0.00000 -0.00000 -0.00000 2.00016 D42 -1.09056 -0.00000 0.00000 -0.00000 -0.00000 -1.09056 D43 -2.18427 0.00000 0.00000 -0.00000 -0.00000 -2.18427 D44 1.00820 -0.00000 0.00000 -0.00000 -0.00000 1.00819 D45 0.12625 -0.00000 -0.00000 -0.00000 -0.00000 0.12625 D46 -3.01605 -0.00000 -0.00000 -0.00000 -0.00000 -3.01605 D47 -1.90584 -0.00000 -0.00000 -0.00000 -0.00000 -1.90584 D48 1.23505 -0.00000 -0.00000 -0.00000 -0.00000 1.23505 D49 2.27162 -0.00000 -0.00000 -0.00000 -0.00000 2.27162 D50 -0.87068 -0.00000 -0.00000 -0.00000 -0.00000 -0.87068 D51 -3.11197 -0.00000 0.00000 -0.00000 -0.00000 -3.11197 D52 -0.02278 -0.00000 -0.00000 -0.00000 -0.00000 -0.02278 D53 -0.01918 -0.00000 0.00000 -0.00000 -0.00000 -0.01918 D54 3.07001 0.00000 -0.00000 0.00000 0.00000 3.07001 D55 0.04905 0.00000 0.00000 -0.00000 0.00000 0.04905 D56 -3.13210 0.00000 -0.00000 0.00000 0.00000 -3.13210 D57 -3.04282 -0.00000 0.00000 -0.00000 -0.00000 -3.04282 D58 0.05921 0.00000 -0.00000 -0.00000 -0.00000 0.05921 D59 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D60 -0.04660 0.00000 -0.00000 0.00000 0.00000 -0.04660 D61 0.05175 -0.00000 0.00000 -0.00000 -0.00000 0.05175 D62 -3.13769 -0.00000 0.00000 0.00000 0.00000 -3.13769 D63 -3.11554 0.00000 -0.00000 0.00000 0.00000 -3.11554 D64 0.07475 -0.00000 0.00000 -0.00000 -0.00000 0.07475 D65 0.07457 0.00000 0.00000 -0.00000 -0.00000 0.07457 D66 -3.01833 0.00000 0.00000 -0.00000 -0.00000 -3.01833 D67 -0.03479 -0.00000 -0.00000 0.00000 0.00000 -0.03479 D68 3.05576 0.00000 -0.00000 0.00000 0.00000 3.05576 D69 3.06940 0.00000 -0.00000 0.00000 0.00000 3.06940 D70 -0.03178 -0.00000 0.00000 -0.00000 -0.00000 -0.03178 D71 0.06545 -0.00000 0.00000 -0.00000 -0.00000 0.06545 D72 -3.12877 0.00000 0.00000 0.00000 0.00000 -3.12877 D73 -3.07545 -0.00000 -0.00000 -0.00000 -0.00000 -3.07545 D74 0.01352 -0.00000 0.00000 0.00000 0.00000 0.01352 D75 0.00395 0.00000 -0.00000 0.00000 -0.00000 0.00395 D76 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D77 -3.13152 0.00000 -0.00000 0.00000 0.00000 -3.13152 D78 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D79 -3.09414 -0.00000 -0.00000 -0.00000 -0.00000 -3.09415 D80 0.04765 -0.00000 -0.00000 0.00000 -0.00000 0.04765 D81 0.05663 -0.00000 -0.00000 0.00000 -0.00000 0.05663 D82 -3.08476 -0.00000 -0.00000 0.00000 -0.00000 -3.08476 D83 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D84 0.00625 -0.00000 -0.00000 0.00000 0.00000 0.00625 D85 0.00199 0.00000 -0.00000 0.00000 0.00000 0.00199 D86 -3.13554 -0.00000 -0.00000 0.00000 -0.00000 -3.13554 D87 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D88 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D89 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D90 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D94 -0.00329 0.00000 0.00000 -0.00000 0.00000 -0.00329 D95 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D96 3.14111 0.00000 -0.00000 -0.00000 -0.00000 3.14111 D97 3.13942 0.00000 0.00000 -0.00000 0.00000 3.13942 D98 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D99 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D100 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D101 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D102 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.460538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177576 5.333194 7.729906 2 9 0 -0.351522 7.447224 1.371169 3 9 0 2.903971 10.174123 4.808377 4 8 0 2.673636 5.922388 5.014509 5 1 0 1.725280 5.726953 4.971053 6 7 0 5.255023 6.051482 1.664127 7 7 0 4.960391 8.131449 2.526356 8 7 0 4.757667 7.181061 3.483371 9 7 0 1.855197 7.719840 8.754529 10 7 0 -0.053885 9.153988 15.997961 11 6 0 5.254589 7.401302 1.461659 12 6 0 4.935093 5.953399 2.945614 13 6 0 4.379443 7.547959 4.833968 14 6 0 2.861354 7.325403 5.114717 15 6 0 1.978457 8.110908 4.079274 16 6 0 1.170141 7.414017 3.170827 17 6 0 0.427650 8.135696 2.243422 18 6 0 0.418899 9.534049 2.223157 19 6 0 1.245833 10.220194 3.101495 20 6 0 2.011572 9.506169 3.986441 21 6 0 2.505823 7.839938 6.462497 22 6 0 2.171946 7.117148 7.592756 23 6 0 1.759683 5.491863 9.364247 24 6 0 1.630523 6.841447 9.745026 25 6 0 1.271107 7.316879 11.094946 26 6 0 1.085339 6.424463 12.164493 27 6 0 0.744685 6.892164 13.427078 28 6 0 0.584161 8.271547 13.640660 29 6 0 0.769410 9.173217 12.578059 30 6 0 1.109525 8.695321 11.320277 31 6 0 0.232191 8.758345 14.941466 32 1 0 5.482974 7.857339 0.507995 33 1 0 4.821902 5.044466 3.517275 34 1 0 1.139595 6.332487 3.134225 35 1 0 -0.273007 10.036669 1.548178 36 1 0 2.505507 8.916815 6.587164 37 1 0 1.620077 4.613278 9.978029 38 1 0 1.208182 5.356776 12.023944 39 1 0 0.603869 6.196970 14.246743 40 1 0 0.645886 10.237511 12.743535 41 1 0 1.252814 9.385377 10.497702 42 1 0 4.631092 8.596605 4.970864 43 1 0 4.945351 6.938576 5.541906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162332 0.000000 3 F 5.700665 5.463388 0.000000 4 O 2.822518 4.975000 4.262956 0.000000 5 H 2.823277 4.497955 4.603596 0.969258 0.000000 6 N 6.839613 5.785090 5.692971 4.231464 4.847697 7 N 6.530790 5.478963 3.689037 4.037338 4.714242 8 N 5.301371 5.534984 3.761681 2.876078 3.677362 9 N 2.617224 7.710896 4.763985 4.229471 4.278220 10 N 9.377560 14.729042 11.618795 11.769403 11.683438 11 C 7.282582 5.607029 4.941099 4.633707 5.251219 12 C 5.556798 5.714779 5.040818 3.065204 3.802181 13 C 4.259092 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966302 15 C 4.591565 3.633609 2.375925 2.479427 2.557853 16 C 5.111747 2.356974 3.647729 2.807956 2.528869 17 C 6.404512 1.357176 4.106866 4.197869 3.863400 18 C 7.145937 2.382073 3.642614 5.091127 4.873555 19 C 6.795080 3.637984 2.380124 4.916236 4.890228 20 C 5.608459 4.082048 1.384961 3.786652 3.915852 21 C 2.828045 5.851518 2.888435 2.408699 2.701547 22 C 1.789228 6.721977 4.199253 2.885568 3.000913 23 C 1.694367 8.495287 6.632413 4.465521 4.399614 24 C 2.575811 8.626526 6.090887 4.930573 4.903254 25 C 4.010011 9.859095 7.095847 6.394014 6.343202 26 C 4.695680 10.936473 8.454574 7.341461 7.255455 27 C 6.077938 12.118362 9.471842 8.685197 8.592069 28 C 6.790427 12.332696 9.327944 9.181228 9.107096 29 C 6.342972 11.394293 8.119491 8.449927 8.405770 30 C 5.033428 10.132973 6.914604 7.063874 7.035838 31 C 8.217225 13.645978 10.574609 10.608854 10.527478 32 H 8.333845 5.912242 5.523769 5.651998 6.211094 33 H 4.982176 6.094533 5.626614 2.761793 3.488312 34 H 4.816252 2.564066 4.546864 2.461083 2.020800 35 H 8.145047 2.596675 4.554226 6.133959 5.855158 36 H 3.775677 6.126084 2.214426 3.386459 3.660025 37 H 2.425518 9.273429 7.700434 5.240257 5.130414 38 H 4.402164 10.967419 8.840077 7.183290 7.081504 39 H 6.759573 12.971365 10.497189 9.465383 9.355047 40 H 7.178780 11.752073 8.250437 9.081294 9.051061 41 H 4.993602 9.466991 5.976359 6.639009 6.644633 42 H 4.927668 6.253425 2.344762 3.314359 4.083950 43 H 3.876232 6.760964 3.895390 2.543910 3.487515 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038410 6.971497 6.041499 0.000000 10 N 15.597079 14.410853 13.552064 7.626840 0.000000 11 C 1.364920 1.324102 2.093504 8.052532 15.574205 12 C 1.324457 2.218179 1.351967 6.808051 14.335182 13 C 3.613029 2.450108 1.449751 4.666064 12.118930 14 C 4.388519 3.428596 2.505618 3.796862 11.414349 15 C 4.561804 3.362127 2.990605 4.693201 12.135631 16 C 4.562116 3.911016 3.608641 5.633876 13.002351 17 C 5.289902 4.541565 4.604112 6.678723 13.800585 18 C 5.985723 4.762810 5.094075 6.929150 13.788154 19 C 5.959680 4.300184 4.659950 6.211271 13.005572 20 C 5.277119 3.566123 3.633214 5.094122 12.192898 21 C 5.812145 4.647912 3.792111 2.385612 9.960116 22 C 6.766805 5.871340 4.855623 1.346582 8.930315 23 C 8.474811 7.998042 6.813662 2.311874 7.791429 24 C 8.891680 8.053652 7.007331 1.342809 6.876356 25 C 10.315676 9.364564 8.373208 2.445627 5.400938 26 C 11.304118 10.527274 9.456231 3.728075 4.841861 27 C 12.626042 11.753031 10.726826 4.873500 3.516106 28 C 13.045420 11.945658 11.035299 5.078798 2.596666 29 C 12.205731 10.940125 10.128585 4.232095 3.517657 30 C 10.835879 9.616661 8.776048 2.844408 4.841965 31 C 14.451425 13.299768 12.419972 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010271 16.500823 33 H 2.153099 3.245083 2.137829 6.586940 14.015313 34 H 4.379144 4.266643 3.732616 5.833065 13.223501 35 H 6.815737 5.654657 6.099766 7.863106 14.478376 36 H 6.325051 4.809721 4.209346 2.559907 9.755503 37 H 9.187069 8.891718 7.656275 3.347082 7.723975 38 H 11.143849 10.582157 9.426995 4.085558 5.639543 39 H 13.415537 12.652626 11.578974 5.835184 3.499052 40 H 12.709063 11.288985 10.582970 4.869628 3.500713 41 H 10.254978 8.880361 8.145172 2.485062 5.658079 42 H 4.219176 2.510064 2.057285 4.773932 11.994022 43 H 3.989988 3.242948 2.081247 4.525524 11.799556 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367855 3.299666 1.559790 0.000000 15 C 4.253056 3.831674 2.578993 1.571199 0.000000 16 C 4.427655 4.044625 3.617126 2.578132 1.401538 17 C 4.944677 5.056930 4.761621 3.850172 2.403325 18 C 5.339699 5.808529 5.142644 4.382330 2.811178 19 C 5.167721 5.642737 4.467864 3.878503 2.437596 20 C 4.617591 4.717253 3.187428 2.598244 1.398738 21 C 5.723329 4.672135 2.499562 1.485820 2.455870 22 C 6.868316 5.530390 3.559431 2.580568 3.656440 23 C 8.849362 7.176007 5.622642 4.757526 5.902389 24 C 9.058778 7.611886 5.672232 4.815488 5.816643 25 C 10.424753 9.038555 6.993926 6.188061 7.095808 26 C 11.527685 10.001512 8.114799 7.325659 8.307378 27 C 12.797254 11.327042 9.353239 8.588559 9.507312 28 C 13.072807 11.776605 9.616942 8.875387 9.663849 29 C 12.117378 10.977438 8.697399 7.968195 8.649835 30 C 10.772576 9.606669 7.353979 6.592007 7.316332 31 C 14.448918 13.186564 10.992100 10.272820 11.020701 32 H 1.081483 3.141202 4.475214 5.327076 5.009986 33 H 3.157127 1.079707 2.863028 3.405619 4.219489 34 H 4.568699 3.819043 3.855271 2.805830 2.181648 35 H 6.124292 6.763891 6.215736 5.467666 3.896677 36 H 6.010410 5.286360 2.908453 2.197116 2.686406 37 H 9.670124 7.889240 6.533591 5.705103 6.867108 38 H 11.494144 9.831678 8.158060 7.371967 8.443717 39 H 13.657890 12.105137 10.231347 9.474360 10.436958 40 H 12.512591 11.521726 9.150649 8.460942 9.020400 41 H 10.079723 9.075884 6.725310 5.983930 6.583848 42 H 3.759257 3.343739 1.087072 2.183717 2.840300 43 H 4.118028 2.776942 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398528 0.000000 19 C 2.808054 2.398092 1.387837 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577786 4.712417 5.019688 4.306917 3.025139 22 C 4.543699 5.717987 6.143872 5.536967 4.328815 23 C 6.511581 7.711700 8.314573 7.864046 6.715571 24 C 6.615125 7.706883 8.080634 7.463271 6.356669 25 C 7.925358 8.929242 9.184266 8.504419 7.474765 26 C 9.048339 10.089030 10.437616 9.827068 8.788364 27 C 10.278329 11.257045 11.515795 10.860230 9.877431 28 C 10.521223 11.399122 11.488280 10.738204 9.836957 29 C 9.578695 10.392208 10.367114 9.546120 8.687331 30 C 8.249785 9.119618 9.161769 8.360155 7.433459 31 C 11.884230 12.714803 12.743310 11.972861 11.123759 32 H 5.087999 5.352148 5.603391 5.501153 5.183518 33 H 4.366939 5.521581 6.420088 6.304705 5.293851 34 H 1.082580 2.133532 3.405796 3.889296 3.399835 35 H 3.404992 2.141957 1.089476 2.180217 3.383173 36 H 3.963958 4.878087 4.876419 3.928799 2.712022 37 H 7.374590 8.582159 9.262551 8.880556 7.745500 38 H 9.089080 10.197561 10.683071 10.161907 9.080989 39 H 11.156961 12.160157 12.479460 11.866550 10.872268 40 H 9.994184 10.710632 10.546313 9.660702 8.893067 41 H 7.587898 8.389025 8.317788 7.443174 6.556433 42 H 4.076375 5.031928 5.115785 4.194110 2.942495 43 H 4.483333 5.720378 6.183797 5.514622 4.197507 21 22 23 24 25 21 C 0.000000 22 C 1.382527 0.000000 23 C 3.806616 2.439199 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822623 3.621704 2.562169 1.475635 0.000000 26 C 6.044345 4.749875 3.027518 2.514940 1.405292 27 C 7.246052 6.010575 4.415616 3.787452 2.428239 28 C 7.443459 6.358525 5.234139 4.279722 2.804273 29 C 6.495603 5.572053 4.986141 3.768918 2.428439 30 C 5.126339 4.184948 3.809319 2.487912 1.406053 31 C 8.826426 7.775585 6.641424 5.712514 4.237085 32 H 6.657314 7.855229 9.894017 10.059630 11.406816 33 H 4.674742 5.284678 6.615468 7.224882 8.671395 34 H 3.900818 4.643268 6.316987 6.648514 8.022431 35 H 6.057892 7.144110 9.267039 9.001177 10.046010 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945970 38 H 6.227332 4.864482 2.719631 2.752470 2.170024 39 H 8.179930 6.897909 5.066740 4.662062 3.410751 40 H 6.975612 6.212572 5.931384 4.636142 3.411574 41 H 4.499032 3.798470 4.086696 2.679694 2.153072 42 H 2.704493 3.887224 6.098051 5.905643 7.101520 43 H 2.758847 3.453933 5.181867 5.353853 6.669291 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540586 13.794407 14.022725 13.024426 11.693362 33 H 9.520540 10.873908 11.439205 10.750213 9.380689 34 H 9.030900 10.315620 10.698301 9.868779 8.520290 35 H 11.295985 12.330121 12.250653 11.112626 9.960147 36 H 6.271786 7.347390 7.338920 6.242644 4.939654 37 H 2.889111 4.225586 5.279292 5.317597 4.327282 38 H 1.083883 2.130969 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880148 3.400867 2.146294 1.083207 42 H 8.308964 9.461334 9.573332 8.550701 7.261283 43 H 7.682622 8.934411 9.294440 8.481719 7.154669 31 32 33 34 35 31 C 0.000000 32 H 15.385306 0.000000 33 H 12.859645 4.171935 0.000000 34 H 12.087974 5.299735 3.919835 0.000000 35 H 13.463636 6.242016 7.399833 4.269889 0.000000 36 H 8.659529 6.851576 5.457562 4.524075 5.862217 37 H 6.613888 10.729746 7.223499 7.072778 10.200947 38 H 4.586411 12.535699 9.247698 8.943368 11.568794 39 H 2.679818 14.673639 11.586265 11.126249 13.295328 40 H 2.681413 13.370530 11.381155 10.384209 11.234799 41 H 4.602378 10.955519 8.961487 7.972061 9.101993 42 H 10.899055 4.603196 3.842788 4.548629 6.151320 43 H 10.671325 5.145233 2.775251 4.544012 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626878 2.215449 0.000000 39 H 8.347630 4.665049 2.451929 0.000000 40 H 6.565313 6.342639 4.965437 4.311307 0.000000 41 H 4.132928 4.814340 4.308252 4.964109 2.477551 42 H 2.689437 7.071408 8.482851 10.393205 8.887568 43 H 3.310413 6.011959 7.647571 9.755647 9.012871 41 42 43 41 H 0.000000 42 H 6.525401 0.000000 43 H 6.646922 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099222 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6848499176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. ------------------------------------------------------------------------------ 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.chk" B after Tr= 0.000002 -0.000001 0.000001 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2043 745. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 945 576. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0077 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000846 -0.000000166 -0.000000398 2 9 -0.000000602 0.000001957 0.000000264 3 9 0.000000844 0.000000005 0.000000309 4 8 -0.000000869 0.000000071 -0.000000313 5 1 -0.000000992 0.000000493 -0.000000249 6 7 -0.000001173 -0.000000471 -0.000000548 7 7 -0.000000217 -0.000000479 -0.000000215 8 7 -0.000000526 -0.000000542 -0.000000323 9 7 0.000000244 -0.000000130 0.000000052 10 7 0.000001592 -0.000000526 0.000000465 11 6 -0.000000646 -0.000000398 -0.000000340 12 6 -0.000001094 -0.000000535 -0.000000551 13 6 -0.000000244 -0.000000603 -0.000000249 14 6 -0.000000246 -0.000000002 -0.000000138 15 6 -0.000000102 0.000000570 0.000000089 16 6 -0.000000470 0.000001019 0.000000068 17 6 -0.000000261 0.000001465 0.000000242 18 6 0.000000384 0.000001543 0.000000536 19 6 0.000000702 0.000000771 0.000000513 20 6 0.000000482 0.000000627 0.000000291 21 6 0.000000068 -0.000000064 -0.000000062 22 6 -0.000000148 -0.000000113 -0.000000040 23 6 -0.000000632 -0.000000208 -0.000000252 24 6 -0.000000042 -0.000000268 -0.000000017 25 6 0.000000316 -0.000000293 0.000000053 26 6 0.000000056 -0.000000373 -0.000000094 27 6 0.000000382 -0.000000471 0.000000025 28 6 0.000000979 -0.000000416 0.000000255 29 6 0.000001246 -0.000000296 0.000000367 30 6 0.000000914 -0.000000268 0.000000277 31 6 0.000001292 -0.000000436 0.000000450 32 1 -0.000000543 -0.000000373 -0.000000303 33 1 -0.000001412 -0.000000573 -0.000000671 34 1 -0.000000911 0.000001022 -0.000000095 35 1 0.000000472 0.000001859 0.000000648 36 1 0.000000525 -0.000000063 0.000000180 37 1 -0.000000927 -0.000000272 -0.000000407 38 1 -0.000000405 -0.000000418 -0.000000256 39 1 0.000000170 -0.000000514 -0.000000052 40 1 0.000001703 -0.000000285 0.000000583 41 1 0.000001119 -0.000000185 0.000000377 42 1 0.000000219 -0.000000717 -0.000000096 43 1 -0.000000403 -0.000000946 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000020 Search for a local minimum. Step number 36 out of a maximum of 236 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 DE= 1.27D-11 DEPred=-1.46D-12 R=-8.72D+00 Trust test=-8.72D+00 RLast= 4.34D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00317 0.00504 0.00600 0.00870 Eigenvalues --- 0.01186 0.01454 0.01489 0.01606 0.01734 Eigenvalues --- 0.01757 0.01787 0.01948 0.01988 0.02017 Eigenvalues --- 0.02019 0.02077 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02142 0.02160 0.02166 0.02243 Eigenvalues --- 0.02293 0.02316 0.02383 0.02415 0.02438 Eigenvalues --- 0.02505 0.04001 0.04722 0.04886 0.05452 Eigenvalues --- 0.05770 0.06459 0.06553 0.07227 0.07513 Eigenvalues --- 0.07779 0.08247 0.09412 0.11808 0.12844 Eigenvalues --- 0.13972 0.15322 0.15814 0.15960 0.15981 Eigenvalues --- 0.16000 0.16004 0.16008 0.16028 0.16127 Eigenvalues --- 0.16210 0.17450 0.18953 0.19624 0.22032 Eigenvalues --- 0.22618 0.22883 0.23048 0.23334 0.23783 Eigenvalues --- 0.23971 0.24025 0.24234 0.24652 0.24953 Eigenvalues --- 0.25073 0.25138 0.25323 0.25663 0.25804 Eigenvalues --- 0.26609 0.28380 0.31016 0.33144 0.33960 Eigenvalues --- 0.34427 0.34702 0.34840 0.35031 0.35293 Eigenvalues --- 0.35384 0.35403 0.35440 0.35556 0.35657 Eigenvalues --- 0.35912 0.35992 0.36165 0.36712 0.38683 Eigenvalues --- 0.39333 0.39726 0.40291 0.41274 0.41902 Eigenvalues --- 0.42081 0.42445 0.44195 0.44791 0.44916 Eigenvalues --- 0.45456 0.45931 0.46115 0.46175 0.47835 Eigenvalues --- 0.48203 0.49466 0.50525 0.50597 0.51165 Eigenvalues --- 0.52273 0.52897 0.53384 0.54419 0.55445 Eigenvalues --- 0.58780 0.65439 1.25546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.72780828D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99505 0.00495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 0.00000 0.00000 0.00000 0.00000 3.38115 R2 3.20189 0.00000 0.00000 0.00000 0.00000 3.20189 R3 2.56469 -0.00000 -0.00000 -0.00000 -0.00000 2.56469 R4 2.61720 -0.00000 -0.00000 -0.00000 -0.00000 2.61720 R5 1.83163 0.00000 0.00000 0.00000 0.00000 1.83163 R6 2.68163 0.00000 0.00000 0.00000 0.00000 2.68163 R7 2.57932 0.00000 0.00000 0.00000 0.00000 2.57932 R8 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R9 2.57739 0.00000 -0.00000 0.00000 0.00000 2.57739 R10 2.50219 -0.00000 -0.00000 -0.00000 -0.00000 2.50219 R11 2.55485 0.00000 -0.00000 0.00000 0.00000 2.55485 R12 2.73963 -0.00000 -0.00000 -0.00000 -0.00000 2.73963 R13 2.54467 0.00000 0.00000 -0.00000 -0.00000 2.54467 R14 2.53754 0.00000 0.00000 0.00000 0.00000 2.53754 R15 2.19936 -0.00000 -0.00000 -0.00000 -0.00000 2.19936 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94758 -0.00000 -0.00000 -0.00000 -0.00000 2.94758 R19 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R20 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R21 2.96914 0.00000 0.00000 0.00000 0.00000 2.96914 R22 2.80779 0.00000 0.00000 0.00000 0.00000 2.80779 R23 2.64852 0.00000 -0.00000 0.00000 0.00000 2.64852 R24 2.64323 -0.00000 -0.00000 -0.00000 -0.00000 2.64323 R25 2.62678 -0.00000 -0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R27 2.64283 -0.00000 -0.00000 0.00000 0.00000 2.64283 R28 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R29 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R30 2.59059 -0.00000 -0.00000 -0.00000 -0.00000 2.59059 R31 2.61260 0.00000 0.00000 0.00000 0.00000 2.61260 R32 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R33 2.66113 -0.00000 -0.00000 -0.00000 -0.00000 2.66113 R34 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R35 2.78855 -0.00000 0.00000 0.00000 0.00000 2.78855 R36 2.65562 -0.00000 -0.00000 -0.00000 -0.00000 2.65562 R37 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R38 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R39 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R40 2.65511 0.00000 0.00000 0.00000 0.00000 2.65511 R41 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R42 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R43 2.70762 0.00000 0.00000 0.00000 0.00000 2.70762 R44 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 R45 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R46 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 A1 1.55059 0.00000 0.00000 -0.00000 -0.00000 1.55059 A2 1.90917 -0.00000 -0.00000 -0.00000 -0.00000 1.90917 A3 1.78921 0.00000 0.00000 0.00000 0.00000 1.78921 A4 1.78543 0.00000 -0.00000 0.00000 0.00000 1.78543 A5 1.91149 0.00000 0.00000 -0.00000 -0.00000 1.91149 A6 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A7 2.25829 -0.00000 -0.00000 -0.00000 -0.00000 2.25829 A8 1.96381 0.00000 -0.00000 0.00000 0.00000 1.96381 A9 2.01100 -0.00000 -0.00000 -0.00000 -0.00000 2.01100 A10 2.15047 -0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A12 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21423 0.00000 0.00000 0.00000 0.00000 2.21423 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.96653 -0.00000 0.00000 -0.00000 -0.00000 1.96653 A16 1.87660 0.00000 0.00000 0.00000 0.00000 1.87660 A17 1.90444 -0.00000 0.00000 0.00000 0.00000 1.90444 A18 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A19 1.88391 0.00000 -0.00000 0.00000 0.00000 1.88391 A20 1.91417 -0.00000 -0.00000 -0.00000 -0.00000 1.91417 A21 1.83082 -0.00000 -0.00000 -0.00000 -0.00000 1.83082 A22 1.95349 0.00000 -0.00000 -0.00000 -0.00000 1.95349 A23 1.95496 -0.00000 -0.00000 -0.00000 -0.00000 1.95496 A24 1.93580 0.00000 0.00000 0.00000 0.00000 1.93580 A25 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A26 1.86524 -0.00000 -0.00000 -0.00000 -0.00000 1.86523 A27 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A28 2.12837 -0.00000 -0.00000 -0.00000 -0.00000 2.12837 A29 2.05628 -0.00000 0.00000 0.00000 0.00000 2.05628 A30 2.07415 -0.00000 0.00000 0.00000 0.00000 2.07415 A31 2.13523 0.00000 -0.00000 -0.00000 -0.00000 2.13523 A32 2.07265 0.00000 -0.00000 0.00000 0.00000 2.07265 A33 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 A34 2.08784 -0.00000 0.00000 0.00000 0.00000 2.08784 A35 2.13191 -0.00000 -0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 -0.00000 -0.00000 -0.00000 -0.00000 2.07309 A37 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A38 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A39 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A40 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A41 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 A42 2.15217 -0.00000 -0.00000 -0.00000 -0.00000 2.15217 A43 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A44 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 A45 2.01003 0.00000 -0.00000 -0.00000 -0.00000 2.01003 A46 1.96152 -0.00000 -0.00000 -0.00000 -0.00000 1.96152 A47 2.19342 -0.00000 -0.00000 -0.00000 -0.00000 2.19342 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.95324 -0.00000 -0.00000 -0.00000 -0.00000 1.95324 A50 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A51 2.23148 0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99557 0.00000 0.00000 0.00000 0.00000 1.99557 A53 2.09993 0.00000 -0.00000 -0.00000 -0.00000 2.09993 A54 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 A55 2.12215 -0.00000 -0.00000 -0.00000 -0.00000 2.12215 A56 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A57 2.07763 0.00000 0.00000 0.00000 0.00000 2.07763 A58 2.10652 0.00000 0.00000 0.00000 0.00000 2.10652 A59 2.10817 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A60 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06849 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.09823 0.00000 -0.00000 0.00000 0.00000 2.09823 A63 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A64 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A65 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A66 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A67 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A68 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A69 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A70 2.10713 0.00000 -0.00000 0.00000 0.00000 2.10713 A71 2.08018 0.00000 -0.00000 -0.00000 -0.00000 2.08018 A72 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A73 3.14181 -0.00000 -0.00000 -0.00000 -0.00000 3.14181 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00669 -0.00000 -0.00000 0.00000 0.00000 -0.00669 D2 3.08657 -0.00000 -0.00000 -0.00000 -0.00000 3.08657 D3 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D4 3.13753 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.91183 0.00000 -0.00000 -0.00000 -0.00000 -2.91183 D6 -0.81134 0.00000 -0.00000 -0.00000 -0.00000 -0.81134 D7 1.28323 -0.00000 -0.00000 -0.00000 -0.00000 1.28323 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D10 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D11 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13763 D12 -0.00316 -0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D13 -3.12089 -0.00000 -0.00000 -0.00000 -0.00000 -3.12089 D14 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D15 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D16 0.00479 0.00000 0.00000 0.00000 0.00000 0.00479 D17 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D18 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D19 -0.02175 0.00000 0.00000 0.00000 0.00000 -0.02175 D20 1.78944 0.00000 -0.00000 -0.00000 -0.00000 1.78944 D21 -0.32658 0.00000 -0.00000 -0.00000 -0.00000 -0.32658 D22 -2.40153 0.00000 -0.00000 -0.00000 -0.00000 -2.40153 D23 -1.32304 0.00000 -0.00000 -0.00000 -0.00000 -1.32304 D24 2.84412 0.00000 -0.00000 -0.00000 -0.00000 2.84412 D25 0.76916 -0.00000 -0.00000 -0.00000 -0.00000 0.76916 D26 0.01021 0.00000 0.00000 -0.00000 -0.00000 0.01021 D27 -3.08515 0.00000 0.00000 0.00000 0.00000 -3.08515 D28 -0.00921 -0.00000 -0.00000 0.00000 0.00000 -0.00921 D29 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D30 1.12981 -0.00000 -0.00000 -0.00000 -0.00000 1.12981 D31 -0.98237 -0.00000 -0.00000 -0.00000 -0.00000 -0.98237 D32 -3.04527 -0.00000 -0.00000 -0.00000 -0.00000 -3.04527 D33 -3.06110 0.00000 -0.00000 -0.00000 -0.00000 -3.06110 D34 1.10990 -0.00000 -0.00000 -0.00000 -0.00000 1.10990 D35 -0.95300 -0.00000 -0.00000 -0.00000 -0.00000 -0.95300 D36 -0.97421 0.00000 -0.00000 -0.00000 -0.00000 -0.97421 D37 -3.08639 -0.00000 -0.00000 -0.00000 -0.00000 -3.08639 D38 1.13390 -0.00000 -0.00000 -0.00000 -0.00000 1.13390 D39 -0.03798 -0.00000 0.00000 0.00000 0.00000 -0.03798 D40 -3.12870 0.00000 0.00000 0.00000 0.00000 -3.12870 D41 2.00016 0.00000 0.00000 0.00000 0.00000 2.00016 D42 -1.09056 0.00000 0.00000 0.00000 0.00000 -1.09056 D43 -2.18427 0.00000 0.00000 0.00000 0.00000 -2.18427 D44 1.00819 0.00000 0.00000 0.00000 0.00000 1.00820 D45 0.12625 -0.00000 0.00000 -0.00000 -0.00000 0.12625 D46 -3.01605 -0.00000 0.00000 -0.00000 -0.00000 -3.01605 D47 -1.90584 0.00000 0.00000 -0.00000 -0.00000 -1.90584 D48 1.23505 0.00000 0.00000 -0.00000 -0.00000 1.23505 D49 2.27162 -0.00000 0.00000 -0.00000 -0.00000 2.27162 D50 -0.87068 -0.00000 0.00000 -0.00000 -0.00000 -0.87068 D51 -3.11197 0.00000 0.00000 0.00000 0.00000 -3.11197 D52 -0.02278 0.00000 0.00000 -0.00000 -0.00000 -0.02278 D53 -0.01918 -0.00000 0.00000 0.00000 0.00000 -0.01918 D54 3.07001 -0.00000 -0.00000 -0.00000 -0.00000 3.07001 D55 0.04905 0.00000 -0.00000 0.00000 0.00000 0.04905 D56 -3.13210 0.00000 -0.00000 -0.00000 -0.00000 -3.13210 D57 -3.04282 0.00000 0.00000 0.00000 0.00000 -3.04282 D58 0.05921 0.00000 0.00000 0.00000 0.00000 0.05921 D59 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D60 -0.04660 -0.00000 -0.00000 -0.00000 -0.00000 -0.04660 D61 0.05175 0.00000 0.00000 0.00000 0.00000 0.05175 D62 -3.13769 -0.00000 -0.00000 -0.00000 -0.00000 -3.13769 D63 -3.11554 -0.00000 -0.00000 0.00000 0.00000 -3.11554 D64 0.07475 0.00000 0.00000 0.00000 0.00000 0.07475 D65 0.07457 0.00000 0.00000 0.00000 0.00000 0.07457 D66 -3.01833 0.00000 0.00000 0.00000 0.00000 -3.01833 D67 -0.03479 -0.00000 -0.00000 -0.00000 -0.00000 -0.03479 D68 3.05576 -0.00000 -0.00000 -0.00000 -0.00000 3.05576 D69 3.06940 -0.00000 -0.00000 -0.00000 -0.00000 3.06940 D70 -0.03178 -0.00000 0.00000 0.00000 0.00000 -0.03178 D71 0.06545 0.00000 0.00000 0.00000 0.00000 0.06545 D72 -3.12877 -0.00000 -0.00000 -0.00000 -0.00000 -3.12877 D73 -3.07545 0.00000 0.00000 0.00000 0.00000 -3.07545 D74 0.01352 -0.00000 -0.00000 0.00000 0.00000 0.01352 D75 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D76 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D77 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13152 D78 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D79 -3.09415 0.00000 0.00000 0.00000 0.00000 -3.09414 D80 0.04765 0.00000 0.00000 0.00000 0.00000 0.04765 D81 0.05663 -0.00000 0.00000 -0.00000 -0.00000 0.05663 D82 -3.08476 -0.00000 0.00000 -0.00000 -0.00000 -3.08476 D83 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D84 0.00625 -0.00000 -0.00000 -0.00000 -0.00000 0.00625 D85 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D86 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D91 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D94 -0.00329 -0.00000 -0.00000 -0.00000 -0.00000 -0.00329 D95 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D97 3.13942 -0.00000 -0.00000 -0.00000 -0.00000 3.13942 D98 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D99 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D101 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.157067D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7892 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6944 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3572 -DE/DX = 0.0 ! ! R4 R(3,20) 1.385 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4191 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3245 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.352 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4498 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3466 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3428 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5598 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5712 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4858 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3987 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3985 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3878 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0895 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3709 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3825 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4082 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0808 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4756 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0839 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.084 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8421 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.3872 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5143 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2977 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5206 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.072 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3903 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5182 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2217 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2128 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5641 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.445 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8662 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6888 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6739 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.521 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1161 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.8938 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9402 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6739 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8985 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9265 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0109 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9131 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.2883 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.8701 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1758 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9468 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.816 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8399 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3398 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7539 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1699 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6246 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1492 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.7794 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.3095 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8487 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.9378 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1911 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4603 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.3104 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1935 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.64 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1664 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3869 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6737 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8802 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9124 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2325 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8542 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3375 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.317 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3436 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5903 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3706 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0392 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6947 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.789 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5159 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7901 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2196 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9902 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9808 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9751 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0441 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7654 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.95 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2846 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7297 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1855 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0848 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0126 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9887 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3833 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8477 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0881 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7675 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8353 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4863 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.5236 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1214 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6974 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2325 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7731 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1813 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.814 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0362 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5474 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2744 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7309 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.759 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2463 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.5275 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7116 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.5977 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.8048 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.956 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0699 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5849 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7662 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5278 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9434 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7335 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2855 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4809 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3883 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5927 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6028 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.818 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.837 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9676 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1762 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2615 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6008 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4845 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1494 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7653 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2336 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.8069 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.1965 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.7631 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.1542 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.8863 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.3025 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.3054 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0988 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.8984 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.8104 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.4561 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.3408 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3928 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.929 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6701 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9649 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7762 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5075 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.2828 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.2723 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.9373 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9934 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.0823 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.8637 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.8209 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7499 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.2655 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2102 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7745 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2262 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7276 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.423 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0783 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2815 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7299 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.2448 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.7438 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8746 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3579 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1141 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6534 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8835 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0526 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1054 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9584 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.038 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9614 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7347 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1887 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0482 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9726 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8753 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1038 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0568 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9707 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.964 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0085 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0208 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9564 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9517 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177576 5.333194 7.729906 2 9 0 -0.351522 7.447224 1.371169 3 9 0 2.903971 10.174123 4.808377 4 8 0 2.673636 5.922388 5.014509 5 1 0 1.725280 5.726953 4.971053 6 7 0 5.255023 6.051482 1.664127 7 7 0 4.960391 8.131449 2.526356 8 7 0 4.757667 7.181061 3.483371 9 7 0 1.855197 7.719840 8.754529 10 7 0 -0.053885 9.153988 15.997961 11 6 0 5.254589 7.401302 1.461659 12 6 0 4.935093 5.953399 2.945614 13 6 0 4.379443 7.547959 4.833968 14 6 0 2.861354 7.325403 5.114717 15 6 0 1.978457 8.110908 4.079274 16 6 0 1.170141 7.414017 3.170827 17 6 0 0.427650 8.135696 2.243422 18 6 0 0.418899 9.534049 2.223157 19 6 0 1.245833 10.220194 3.101495 20 6 0 2.011572 9.506169 3.986441 21 6 0 2.505823 7.839938 6.462497 22 6 0 2.171946 7.117148 7.592756 23 6 0 1.759683 5.491863 9.364247 24 6 0 1.630523 6.841447 9.745026 25 6 0 1.271107 7.316879 11.094946 26 6 0 1.085339 6.424463 12.164493 27 6 0 0.744685 6.892164 13.427078 28 6 0 0.584161 8.271547 13.640660 29 6 0 0.769410 9.173217 12.578059 30 6 0 1.109525 8.695321 11.320277 31 6 0 0.232191 8.758345 14.941466 32 1 0 5.482974 7.857339 0.507995 33 1 0 4.821902 5.044466 3.517275 34 1 0 1.139595 6.332487 3.134225 35 1 0 -0.273007 10.036669 1.548178 36 1 0 2.505507 8.916815 6.587164 37 1 0 1.620077 4.613278 9.978029 38 1 0 1.208182 5.356776 12.023944 39 1 0 0.603869 6.196970 14.246743 40 1 0 0.645886 10.237511 12.743535 41 1 0 1.252814 9.385377 10.497702 42 1 0 4.631092 8.596605 4.970864 43 1 0 4.945351 6.938576 5.541906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162332 0.000000 3 F 5.700665 5.463388 0.000000 4 O 2.822518 4.975000 4.262956 0.000000 5 H 2.823277 4.497955 4.603596 0.969258 0.000000 6 N 6.839613 5.785090 5.692971 4.231464 4.847697 7 N 6.530790 5.478963 3.689037 4.037338 4.714242 8 N 5.301371 5.534984 3.761681 2.876078 3.677362 9 N 2.617224 7.710896 4.763985 4.229471 4.278220 10 N 9.377560 14.729042 11.618795 11.769403 11.683438 11 C 7.282582 5.607029 4.941099 4.633707 5.251219 12 C 5.556798 5.714779 5.040818 3.065204 3.802181 13 C 4.259092 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966302 15 C 4.591565 3.633609 2.375925 2.479427 2.557853 16 C 5.111747 2.356974 3.647729 2.807956 2.528869 17 C 6.404512 1.357176 4.106866 4.197869 3.863400 18 C 7.145937 2.382073 3.642614 5.091127 4.873555 19 C 6.795080 3.637984 2.380124 4.916236 4.890228 20 C 5.608459 4.082048 1.384961 3.786652 3.915852 21 C 2.828045 5.851518 2.888435 2.408699 2.701547 22 C 1.789228 6.721977 4.199253 2.885568 3.000913 23 C 1.694367 8.495287 6.632413 4.465521 4.399614 24 C 2.575811 8.626526 6.090887 4.930573 4.903254 25 C 4.010011 9.859095 7.095847 6.394014 6.343202 26 C 4.695680 10.936473 8.454574 7.341461 7.255455 27 C 6.077938 12.118362 9.471842 8.685197 8.592069 28 C 6.790427 12.332696 9.327944 9.181228 9.107096 29 C 6.342972 11.394293 8.119491 8.449927 8.405770 30 C 5.033428 10.132973 6.914604 7.063874 7.035838 31 C 8.217225 13.645978 10.574609 10.608854 10.527478 32 H 8.333845 5.912242 5.523769 5.651998 6.211094 33 H 4.982176 6.094533 5.626614 2.761793 3.488312 34 H 4.816252 2.564066 4.546864 2.461083 2.020800 35 H 8.145047 2.596675 4.554226 6.133959 5.855158 36 H 3.775677 6.126084 2.214426 3.386459 3.660025 37 H 2.425518 9.273429 7.700434 5.240257 5.130414 38 H 4.402164 10.967419 8.840077 7.183290 7.081504 39 H 6.759573 12.971365 10.497189 9.465383 9.355047 40 H 7.178780 11.752073 8.250437 9.081294 9.051061 41 H 4.993602 9.466991 5.976359 6.639009 6.644633 42 H 4.927668 6.253425 2.344762 3.314359 4.083950 43 H 3.876232 6.760964 3.895390 2.543910 3.487515 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038410 6.971497 6.041499 0.000000 10 N 15.597079 14.410853 13.552064 7.626840 0.000000 11 C 1.364920 1.324102 2.093504 8.052532 15.574205 12 C 1.324457 2.218179 1.351967 6.808051 14.335182 13 C 3.613029 2.450108 1.449751 4.666064 12.118930 14 C 4.388519 3.428596 2.505618 3.796862 11.414349 15 C 4.561804 3.362127 2.990605 4.693201 12.135631 16 C 4.562116 3.911016 3.608641 5.633876 13.002351 17 C 5.289902 4.541565 4.604112 6.678723 13.800585 18 C 5.985723 4.762810 5.094075 6.929150 13.788154 19 C 5.959680 4.300184 4.659950 6.211271 13.005572 20 C 5.277119 3.566123 3.633214 5.094122 12.192898 21 C 5.812145 4.647912 3.792111 2.385612 9.960116 22 C 6.766805 5.871340 4.855623 1.346582 8.930315 23 C 8.474811 7.998042 6.813662 2.311874 7.791429 24 C 8.891680 8.053652 7.007331 1.342809 6.876356 25 C 10.315676 9.364564 8.373208 2.445627 5.400938 26 C 11.304118 10.527274 9.456231 3.728075 4.841861 27 C 12.626042 11.753031 10.726826 4.873500 3.516106 28 C 13.045420 11.945658 11.035299 5.078798 2.596666 29 C 12.205731 10.940125 10.128585 4.232095 3.517657 30 C 10.835879 9.616661 8.776048 2.844408 4.841965 31 C 14.451425 13.299768 12.419972 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010271 16.500823 33 H 2.153099 3.245083 2.137829 6.586940 14.015313 34 H 4.379144 4.266643 3.732616 5.833065 13.223501 35 H 6.815737 5.654657 6.099766 7.863106 14.478376 36 H 6.325051 4.809721 4.209346 2.559907 9.755503 37 H 9.187069 8.891718 7.656275 3.347082 7.723975 38 H 11.143849 10.582157 9.426995 4.085558 5.639543 39 H 13.415537 12.652626 11.578974 5.835184 3.499052 40 H 12.709063 11.288985 10.582970 4.869628 3.500713 41 H 10.254978 8.880361 8.145172 2.485062 5.658079 42 H 4.219176 2.510064 2.057285 4.773932 11.994022 43 H 3.989988 3.242948 2.081247 4.525524 11.799556 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367855 3.299666 1.559790 0.000000 15 C 4.253056 3.831674 2.578993 1.571199 0.000000 16 C 4.427655 4.044625 3.617126 2.578132 1.401538 17 C 4.944677 5.056930 4.761621 3.850172 2.403325 18 C 5.339699 5.808529 5.142644 4.382330 2.811178 19 C 5.167721 5.642737 4.467864 3.878503 2.437596 20 C 4.617591 4.717253 3.187428 2.598244 1.398738 21 C 5.723329 4.672135 2.499562 1.485820 2.455870 22 C 6.868316 5.530390 3.559431 2.580568 3.656440 23 C 8.849362 7.176007 5.622642 4.757526 5.902389 24 C 9.058778 7.611886 5.672232 4.815488 5.816643 25 C 10.424753 9.038555 6.993926 6.188061 7.095808 26 C 11.527685 10.001512 8.114799 7.325659 8.307378 27 C 12.797254 11.327042 9.353239 8.588559 9.507312 28 C 13.072807 11.776605 9.616942 8.875387 9.663849 29 C 12.117378 10.977438 8.697399 7.968195 8.649835 30 C 10.772576 9.606669 7.353979 6.592007 7.316332 31 C 14.448918 13.186564 10.992100 10.272820 11.020701 32 H 1.081483 3.141202 4.475214 5.327076 5.009986 33 H 3.157127 1.079707 2.863028 3.405619 4.219489 34 H 4.568699 3.819043 3.855271 2.805830 2.181648 35 H 6.124292 6.763891 6.215736 5.467666 3.896677 36 H 6.010410 5.286360 2.908453 2.197116 2.686406 37 H 9.670124 7.889240 6.533591 5.705103 6.867108 38 H 11.494144 9.831678 8.158060 7.371967 8.443717 39 H 13.657890 12.105137 10.231347 9.474360 10.436958 40 H 12.512591 11.521726 9.150649 8.460942 9.020400 41 H 10.079723 9.075884 6.725310 5.983930 6.583848 42 H 3.759257 3.343739 1.087072 2.183717 2.840300 43 H 4.118028 2.776942 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398528 0.000000 19 C 2.808054 2.398092 1.387837 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577786 4.712417 5.019688 4.306917 3.025139 22 C 4.543699 5.717987 6.143872 5.536967 4.328815 23 C 6.511581 7.711700 8.314573 7.864046 6.715571 24 C 6.615125 7.706883 8.080634 7.463271 6.356669 25 C 7.925358 8.929242 9.184266 8.504419 7.474765 26 C 9.048339 10.089030 10.437616 9.827068 8.788364 27 C 10.278329 11.257045 11.515795 10.860230 9.877431 28 C 10.521223 11.399122 11.488280 10.738204 9.836957 29 C 9.578695 10.392208 10.367114 9.546120 8.687331 30 C 8.249785 9.119618 9.161769 8.360155 7.433459 31 C 11.884230 12.714803 12.743310 11.972861 11.123759 32 H 5.087999 5.352148 5.603391 5.501153 5.183518 33 H 4.366939 5.521581 6.420088 6.304705 5.293851 34 H 1.082580 2.133532 3.405796 3.889296 3.399835 35 H 3.404992 2.141957 1.089476 2.180217 3.383173 36 H 3.963958 4.878087 4.876419 3.928799 2.712022 37 H 7.374590 8.582159 9.262551 8.880556 7.745500 38 H 9.089080 10.197561 10.683071 10.161907 9.080989 39 H 11.156961 12.160157 12.479460 11.866550 10.872268 40 H 9.994184 10.710632 10.546313 9.660702 8.893067 41 H 7.587898 8.389025 8.317788 7.443174 6.556433 42 H 4.076375 5.031928 5.115785 4.194110 2.942495 43 H 4.483333 5.720378 6.183797 5.514622 4.197507 21 22 23 24 25 21 C 0.000000 22 C 1.382527 0.000000 23 C 3.806616 2.439199 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822623 3.621704 2.562169 1.475635 0.000000 26 C 6.044345 4.749875 3.027518 2.514940 1.405292 27 C 7.246052 6.010575 4.415616 3.787452 2.428239 28 C 7.443459 6.358525 5.234139 4.279722 2.804273 29 C 6.495603 5.572053 4.986141 3.768918 2.428439 30 C 5.126339 4.184948 3.809319 2.487912 1.406053 31 C 8.826426 7.775585 6.641424 5.712514 4.237085 32 H 6.657314 7.855229 9.894017 10.059630 11.406816 33 H 4.674742 5.284678 6.615468 7.224882 8.671395 34 H 3.900818 4.643268 6.316987 6.648514 8.022431 35 H 6.057892 7.144110 9.267039 9.001177 10.046010 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945970 38 H 6.227332 4.864482 2.719631 2.752470 2.170024 39 H 8.179930 6.897909 5.066740 4.662062 3.410751 40 H 6.975612 6.212572 5.931384 4.636142 3.411574 41 H 4.499032 3.798470 4.086696 2.679694 2.153072 42 H 2.704493 3.887224 6.098051 5.905643 7.101520 43 H 2.758847 3.453933 5.181867 5.353853 6.669291 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540586 13.794407 14.022725 13.024426 11.693362 33 H 9.520540 10.873908 11.439205 10.750213 9.380689 34 H 9.030900 10.315620 10.698301 9.868779 8.520290 35 H 11.295985 12.330121 12.250653 11.112626 9.960147 36 H 6.271786 7.347390 7.338920 6.242644 4.939654 37 H 2.889111 4.225586 5.279292 5.317597 4.327282 38 H 1.083883 2.130969 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880148 3.400867 2.146294 1.083207 42 H 8.308964 9.461334 9.573332 8.550701 7.261283 43 H 7.682622 8.934411 9.294440 8.481719 7.154669 31 32 33 34 35 31 C 0.000000 32 H 15.385306 0.000000 33 H 12.859645 4.171935 0.000000 34 H 12.087974 5.299735 3.919835 0.000000 35 H 13.463636 6.242016 7.399833 4.269889 0.000000 36 H 8.659529 6.851576 5.457562 4.524075 5.862217 37 H 6.613888 10.729746 7.223499 7.072778 10.200947 38 H 4.586411 12.535699 9.247698 8.943368 11.568794 39 H 2.679818 14.673639 11.586265 11.126249 13.295328 40 H 2.681413 13.370530 11.381155 10.384209 11.234799 41 H 4.602378 10.955519 8.961487 7.972061 9.101993 42 H 10.899055 4.603196 3.842788 4.548629 6.151320 43 H 10.671325 5.145233 2.775251 4.544012 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626878 2.215449 0.000000 39 H 8.347630 4.665049 2.451929 0.000000 40 H 6.565313 6.342639 4.965437 4.311307 0.000000 41 H 4.132928 4.814340 4.308252 4.964109 2.477551 42 H 2.689437 7.071408 8.482851 10.393205 8.887568 43 H 3.310413 6.011959 7.647571 9.755647 9.012871 41 42 43 41 H 0.000000 42 H 6.525401 0.000000 43 H 6.646922 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099222 0.0578094 0.0546264 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95710 -24.70514 -24.70118 -19.19185 -14.43044 Alpha occ. eigenvalues -- -14.37307 -14.36485 -14.34926 -14.33284 -10.30131 Alpha occ. eigenvalues -- -10.28956 -10.27271 -10.27083 -10.26734 -10.26451 Alpha occ. eigenvalues -- -10.25871 -10.25492 -10.25299 -10.24767 -10.24509 Alpha occ. eigenvalues -- -10.23909 -10.23479 -10.22514 -10.22411 -10.22326 Alpha occ. eigenvalues -- -10.22011 -10.21545 -10.20321 -10.19541 -10.16968 Alpha occ. eigenvalues -- -8.01704 -5.98060 -5.97695 -5.97500 -1.21464 Alpha occ. eigenvalues -- -1.20399 -1.08435 -1.06955 -1.00114 -0.92020 Alpha occ. eigenvalues -- -0.91202 -0.88816 -0.86824 -0.85111 -0.84012 Alpha occ. eigenvalues -- -0.83721 -0.80785 -0.77592 -0.77470 -0.74827 Alpha occ. eigenvalues -- -0.73821 -0.72159 -0.67338 -0.66346 -0.63630 Alpha occ. eigenvalues -- -0.63363 -0.61767 -0.60839 -0.60495 -0.59570 Alpha occ. eigenvalues -- -0.58133 -0.56995 -0.55032 -0.54731 -0.53257 Alpha occ. eigenvalues -- -0.52371 -0.51536 -0.50499 -0.49632 -0.49322 Alpha occ. eigenvalues -- -0.48060 -0.47157 -0.46320 -0.46135 -0.45538 Alpha occ. eigenvalues -- -0.45309 -0.44643 -0.44287 -0.43632 -0.43387 Alpha occ. eigenvalues -- -0.42824 -0.42443 -0.41986 -0.41560 -0.41149 Alpha occ. eigenvalues -- -0.40895 -0.39110 -0.38598 -0.37625 -0.37443 Alpha occ. eigenvalues -- -0.37379 -0.36580 -0.35999 -0.34675 -0.34336 Alpha occ. eigenvalues -- -0.33655 -0.32562 -0.32387 -0.31604 -0.31071 Alpha occ. eigenvalues -- -0.29564 -0.28644 -0.27998 -0.27258 -0.26034 Alpha occ. eigenvalues -- -0.25518 -0.23439 -0.18846 Alpha virt. eigenvalues -- -0.15754 -0.07774 -0.02914 -0.01988 -0.00406 Alpha virt. eigenvalues -- -0.00080 0.00197 0.01085 0.02338 0.02938 Alpha virt. eigenvalues -- 0.04543 0.05733 0.07746 0.09331 0.09533 Alpha virt. eigenvalues -- 0.10117 0.11179 0.12063 0.12958 0.13184 Alpha virt. eigenvalues -- 0.14083 0.14509 0.14743 0.15712 0.16098 Alpha virt. eigenvalues -- 0.16677 0.16715 0.16848 0.17750 0.18151 Alpha virt. eigenvalues -- 0.19237 0.19649 0.19899 0.20873 0.21411 Alpha virt. eigenvalues -- 0.22466 0.23110 0.24023 0.24678 0.25641 Alpha virt. eigenvalues -- 0.26483 0.27985 0.28691 0.29322 0.29890 Alpha virt. eigenvalues -- 0.31417 0.31813 0.33454 0.33729 0.34351 Alpha virt. eigenvalues -- 0.35443 0.36365 0.37703 0.38937 0.39205 Alpha virt. eigenvalues -- 0.40233 0.41771 0.43349 0.44051 0.46037 Alpha virt. eigenvalues -- 0.46658 0.47417 0.48080 0.48399 0.48999 Alpha virt. eigenvalues -- 0.49408 0.50386 0.51034 0.52292 0.52596 Alpha virt. eigenvalues -- 0.52932 0.53157 0.53562 0.53819 0.54370 Alpha virt. eigenvalues -- 0.54864 0.55090 0.55949 0.56597 0.56750 Alpha virt. eigenvalues -- 0.57304 0.57728 0.58274 0.58521 0.58936 Alpha virt. eigenvalues -- 0.59197 0.60139 0.60425 0.60952 0.61095 Alpha virt. eigenvalues -- 0.62714 0.62850 0.63632 0.64167 0.64586 Alpha virt. eigenvalues -- 0.64908 0.65088 0.65410 0.65796 0.66541 Alpha virt. eigenvalues -- 0.68609 0.68991 0.69182 0.70112 0.70849 Alpha virt. eigenvalues -- 0.71051 0.71655 0.72658 0.73641 0.74687 Alpha virt. eigenvalues -- 0.74808 0.75909 0.76158 0.76432 0.77109 Alpha virt. eigenvalues -- 0.77793 0.78019 0.78339 0.78879 0.79210 Alpha virt. eigenvalues -- 0.80635 0.80989 0.81778 0.81997 0.82172 Alpha virt. eigenvalues -- 0.82559 0.83308 0.84467 0.84698 0.85243 Alpha virt. eigenvalues -- 0.85607 0.86443 0.86538 0.87340 0.87638 Alpha virt. eigenvalues -- 0.88579 0.88894 0.89215 0.90224 0.91186 Alpha virt. eigenvalues -- 0.91518 0.92674 0.93267 0.93701 0.95014 Alpha virt. eigenvalues -- 0.96011 0.96698 0.97646 0.98197 0.99585 Alpha virt. eigenvalues -- 1.00250 1.01463 1.02826 1.04331 1.05076 Alpha virt. eigenvalues -- 1.06717 1.08338 1.10079 1.10446 1.11594 Alpha virt. eigenvalues -- 1.12134 1.13901 1.15002 1.15260 1.17286 Alpha virt. eigenvalues -- 1.18284 1.19251 1.21209 1.21424 1.21796 Alpha virt. eigenvalues -- 1.22634 1.23771 1.24431 1.24493 1.26521 Alpha virt. eigenvalues -- 1.26900 1.28691 1.29483 1.30019 1.30692 Alpha virt. eigenvalues -- 1.31039 1.31894 1.34104 1.34589 1.34892 Alpha virt. eigenvalues -- 1.35947 1.36381 1.36851 1.37185 1.37399 Alpha virt. eigenvalues -- 1.38996 1.39365 1.40145 1.41211 1.41727 Alpha virt. eigenvalues -- 1.42978 1.43372 1.44734 1.45477 1.46331 Alpha virt. eigenvalues -- 1.46578 1.47740 1.48405 1.48871 1.49997 Alpha virt. eigenvalues -- 1.50345 1.51756 1.52053 1.53661 1.53954 Alpha virt. eigenvalues -- 1.56329 1.57634 1.60700 1.61987 1.63473 Alpha virt. eigenvalues -- 1.65045 1.65728 1.67604 1.69401 1.70849 Alpha virt. eigenvalues -- 1.71964 1.73571 1.74202 1.75674 1.75990 Alpha virt. eigenvalues -- 1.76707 1.77482 1.78416 1.79032 1.79808 Alpha virt. eigenvalues -- 1.80566 1.81009 1.82097 1.82562 1.83581 Alpha virt. eigenvalues -- 1.84326 1.85594 1.86591 1.87082 1.87692 Alpha virt. eigenvalues -- 1.88191 1.90316 1.90479 1.91120 1.91372 Alpha virt. eigenvalues -- 1.91825 1.92705 1.93366 1.94065 1.94682 Alpha virt. eigenvalues -- 1.95474 1.95633 1.96062 1.96953 1.98334 Alpha virt. eigenvalues -- 1.99125 2.00361 2.01515 2.01539 2.02330 Alpha virt. eigenvalues -- 2.03658 2.04322 2.05387 2.05417 2.05803 Alpha virt. eigenvalues -- 2.07401 2.08265 2.08751 2.09630 2.10336 Alpha virt. eigenvalues -- 2.11064 2.12058 2.13330 2.14662 2.15772 Alpha virt. eigenvalues -- 2.17892 2.18933 2.20675 2.21512 2.23252 Alpha virt. eigenvalues -- 2.23494 2.24917 2.25587 2.26734 2.26931 Alpha virt. eigenvalues -- 2.27445 2.28569 2.29298 2.29898 2.30142 Alpha virt. eigenvalues -- 2.30829 2.31531 2.33309 2.34243 2.35657 Alpha virt. eigenvalues -- 2.36533 2.37589 2.38460 2.39004 2.39369 Alpha virt. eigenvalues -- 2.40933 2.42213 2.42414 2.43307 2.44021 Alpha virt. eigenvalues -- 2.46142 2.46409 2.46938 2.48069 2.48343 Alpha virt. eigenvalues -- 2.48468 2.49846 2.51007 2.51354 2.52104 Alpha virt. eigenvalues -- 2.53664 2.54654 2.56291 2.57933 2.58534 Alpha virt. eigenvalues -- 2.58637 2.59303 2.60497 2.61440 2.62110 Alpha virt. eigenvalues -- 2.62628 2.63164 2.63321 2.64816 2.65293 Alpha virt. eigenvalues -- 2.66224 2.67082 2.68623 2.68868 2.69903 Alpha virt. eigenvalues -- 2.70915 2.73314 2.74764 2.75914 2.76584 Alpha virt. eigenvalues -- 2.79199 2.80211 2.80921 2.82020 2.82259 Alpha virt. eigenvalues -- 2.83635 2.85874 2.87460 2.89306 2.92393 Alpha virt. eigenvalues -- 2.93852 2.94982 2.96356 2.97017 3.02541 Alpha virt. eigenvalues -- 3.04037 3.05075 3.05497 3.07407 3.10905 Alpha virt. eigenvalues -- 3.13052 3.15139 3.16699 3.17984 3.19843 Alpha virt. eigenvalues -- 3.24116 3.24794 3.29044 3.31386 3.34588 Alpha virt. eigenvalues -- 3.37460 3.39869 3.40536 3.42561 3.43135 Alpha virt. eigenvalues -- 3.46806 3.49455 3.50199 3.55253 3.66085 Alpha virt. eigenvalues -- 3.76910 3.81612 3.92252 4.01237 4.02007 Alpha virt. eigenvalues -- 4.03423 4.05889 4.09592 4.10486 4.12720 Alpha virt. eigenvalues -- 4.13176 4.15121 4.16478 4.19817 4.20317 Alpha virt. eigenvalues -- 4.26509 4.29555 4.31861 4.35992 4.39625 Alpha virt. eigenvalues -- 4.40584 4.41022 4.44777 4.51235 4.60405 Alpha virt. eigenvalues -- 4.62231 4.68453 4.75696 4.88252 5.14630 Alpha virt. eigenvalues -- 5.42289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.245633 -0.000000 -0.000003 0.025149 -0.000222 0.000000 2 F -0.000000 9.113783 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.155479 0.000010 0.000001 0.000000 4 O 0.025149 0.000000 0.000010 8.202702 0.284327 -0.000043 5 H -0.000222 0.000000 0.000001 0.284327 0.391147 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.759659 7 N 0.000000 0.000000 -0.000082 0.000076 0.000002 -0.066177 8 N -0.000027 -0.000000 -0.000295 -0.002555 -0.000138 -0.074193 9 N -0.076481 -0.000000 -0.000007 0.000193 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448250 12 C -0.000002 -0.000000 -0.000008 0.004265 -0.000313 0.502850 13 C -0.000116 0.000000 -0.004042 -0.062159 0.008000 0.005692 14 C -0.002802 -0.000018 -0.002154 0.192754 -0.024648 -0.000029 15 C 0.000821 0.004271 -0.059872 -0.034237 -0.005214 -0.000077 16 C -0.000060 -0.042145 0.001929 -0.003090 0.004140 -0.000168 17 C -0.000009 0.274661 0.000176 0.000837 -0.000059 -0.000007 18 C 0.000001 -0.043558 0.001672 -0.000004 -0.000028 0.000000 19 C -0.000002 0.004031 -0.037972 -0.000079 0.000009 0.000001 20 C -0.000055 0.000001 0.236032 0.002379 0.000359 0.000008 21 C -0.068828 0.000000 -0.003428 -0.051297 -0.003209 -0.000000 22 C 0.259204 0.000000 0.000830 -0.008979 0.001102 0.000000 23 C 0.306580 0.000000 0.000000 0.000557 -0.000142 0.000000 24 C -0.061300 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002924 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000147 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000128 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042265 33 H 0.000042 -0.000000 0.000000 0.004681 -0.000169 -0.031699 34 H -0.000074 -0.001095 -0.000017 0.007936 0.001311 -0.000001 35 H -0.000000 0.000024 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004771 -0.000000 0.020434 0.002858 -0.000030 -0.000000 37 H -0.028175 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000022 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000099 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.014547 0.002974 -0.000209 -0.000184 43 H 0.001144 -0.000000 0.000151 -0.001446 -0.000273 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076481 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000082 -0.000295 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000076 -0.002555 0.000193 0.000000 0.000008 0.004265 5 H 0.000002 -0.000138 0.000002 0.000000 0.000000 -0.000313 6 N -0.066177 -0.074193 -0.000000 0.000000 0.448250 0.502850 7 N 6.798363 0.281231 -0.000000 0.000000 0.464575 -0.099411 8 N 0.281231 6.683325 0.000000 0.000000 -0.108264 0.383181 9 N -0.000000 0.000000 6.946035 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.729510 0.000000 0.000000 11 C 0.464575 -0.108264 0.000000 0.000000 4.684798 -0.113498 12 C -0.099411 0.383181 -0.000000 0.000000 -0.113498 4.676134 13 C -0.048183 0.247217 -0.000028 0.000000 0.008217 -0.041380 14 C -0.001250 -0.042650 0.002722 -0.000000 -0.000047 -0.001277 15 C 0.001045 -0.004117 -0.000070 -0.000000 0.000316 0.000223 16 C -0.000547 0.003617 -0.000000 0.000000 0.000134 0.001551 17 C 0.000015 -0.000107 -0.000000 0.000000 0.000055 0.000019 18 C -0.000031 0.000027 0.000000 0.000000 -0.000003 0.000001 19 C -0.000036 -0.000185 -0.000001 0.000000 -0.000007 -0.000009 20 C 0.003288 -0.001958 -0.000018 0.000000 0.000072 -0.000035 21 C -0.000084 0.004356 -0.042356 0.000000 0.000001 0.000258 22 C -0.000001 0.000012 0.365286 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.107867 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.446689 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060100 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005355 -0.000098 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000118 -0.000112 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000004 -0.101555 0.000000 0.000000 29 C -0.000000 0.000000 0.000629 -0.000080 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011895 -0.000096 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.896060 0.000000 0.000000 32 H -0.048636 0.005500 -0.000000 0.000000 0.398364 0.005874 33 H 0.003686 -0.042142 -0.000000 0.000000 0.005094 0.386495 34 H -0.000031 0.000113 0.000000 0.000000 -0.000002 0.000519 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000026 0.000208 -0.000000 -0.000000 -0.000005 37 H 0.000000 0.000000 0.004256 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000003 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000558 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000546 -0.000000 0.000000 41 H -0.000000 0.000000 0.016586 -0.000000 0.000000 -0.000000 42 H 0.004569 -0.027425 0.000004 0.000000 -0.000025 0.004149 43 H 0.002614 -0.035569 -0.000031 0.000000 -0.000221 -0.001099 13 14 15 16 17 18 1 S -0.000116 -0.002802 0.000821 -0.000060 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004271 -0.042145 0.274661 -0.043558 3 F -0.004042 -0.002154 -0.059872 0.001929 0.000176 0.001672 4 O -0.062159 0.192754 -0.034237 -0.003090 0.000837 -0.000004 5 H 0.008000 -0.024648 -0.005214 0.004140 -0.000059 -0.000028 6 N 0.005692 -0.000029 -0.000077 -0.000168 -0.000007 0.000000 7 N -0.048183 -0.001250 0.001045 -0.000547 0.000015 -0.000031 8 N 0.247217 -0.042650 -0.004117 0.003617 -0.000107 0.000027 9 N -0.000028 0.002722 -0.000070 -0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008217 -0.000047 0.000316 0.000134 0.000055 -0.000003 12 C -0.041380 -0.001277 0.000223 0.001551 0.000019 0.000001 13 C 4.975284 0.341729 -0.067975 -0.006466 -0.000021 -0.000044 14 C 0.341729 4.977959 0.228158 -0.047247 0.005176 -0.000538 15 C -0.067975 0.228158 5.234263 0.421111 -0.016768 -0.016645 16 C -0.006466 -0.047247 0.421111 5.236310 0.460373 -0.078416 17 C -0.000021 0.005176 -0.016768 0.460373 4.543705 0.492639 18 C -0.000044 -0.000538 -0.016645 -0.078416 0.492639 5.068657 19 C 0.000699 0.008736 -0.067742 -0.067306 -0.011584 0.455524 20 C 0.001047 -0.044568 0.468291 -0.037032 -0.028785 -0.050566 21 C -0.070751 0.352732 -0.060532 0.001588 0.000097 -0.000133 22 C -0.001860 -0.024826 0.001683 0.000142 -0.000004 -0.000002 23 C -0.000002 0.000048 0.000006 -0.000001 0.000000 -0.000000 24 C 0.000004 -0.000142 0.000003 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000144 0.000002 0.000003 0.000003 0.000001 0.000000 33 H 0.001479 -0.000202 0.000108 0.000041 -0.000000 0.000000 34 H -0.000610 -0.010634 -0.046364 0.352246 -0.020082 0.006785 35 H 0.000000 0.000012 0.000625 0.005970 -0.044524 0.356405 36 H -0.001153 -0.026278 -0.009352 -0.000215 0.000008 -0.000015 37 H -0.000000 -0.000002 0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.363367 -0.027472 -0.007183 0.000031 0.000011 -0.000011 43 H 0.378261 -0.037466 0.005494 -0.000003 -0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000055 -0.068828 0.259204 0.306580 -0.061300 2 F 0.004031 0.000001 0.000000 0.000000 0.000000 0.000000 3 F -0.037972 0.236032 -0.003428 0.000830 0.000000 -0.000000 4 O -0.000079 0.002379 -0.051297 -0.008979 0.000557 0.000022 5 H 0.000009 0.000359 -0.003209 0.001102 -0.000142 -0.000004 6 N 0.000001 0.000008 -0.000000 0.000000 0.000000 0.000000 7 N -0.000036 0.003288 -0.000084 -0.000001 -0.000000 -0.000000 8 N -0.000185 -0.001958 0.004356 0.000012 -0.000000 -0.000000 9 N -0.000001 -0.000018 -0.042356 0.365286 -0.107867 0.446689 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000007 0.000072 0.000001 -0.000000 -0.000000 -0.000000 12 C -0.000009 -0.000035 0.000258 -0.000003 -0.000000 -0.000000 13 C 0.000699 0.001047 -0.070751 -0.001860 -0.000002 0.000004 14 C 0.008736 -0.044568 0.352732 -0.024826 0.000048 -0.000142 15 C -0.067742 0.468291 -0.060532 0.001683 0.000006 0.000003 16 C -0.067306 -0.037032 0.001588 0.000142 -0.000001 0.000000 17 C -0.011584 -0.028785 0.000097 -0.000004 0.000000 0.000000 18 C 0.455524 -0.050566 -0.000133 -0.000002 -0.000000 -0.000000 19 C 5.398114 0.555828 0.001136 -0.000012 0.000000 0.000000 20 C 0.555828 4.611231 -0.002418 0.000281 0.000000 0.000000 21 C 0.001136 -0.002418 5.208486 0.445519 0.004584 0.003863 22 C -0.000012 0.000281 0.445519 4.998490 -0.055244 -0.056102 23 C 0.000000 0.000000 0.004584 -0.055244 5.415025 0.442032 24 C 0.000000 0.000000 0.003863 -0.056102 0.442032 4.719329 25 C 0.000000 0.000000 -0.000304 0.010669 -0.065480 0.314424 26 C -0.000000 0.000000 0.000003 -0.000074 -0.018179 -0.043462 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000094 0.006421 28 C 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000658 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000223 0.006680 30 C -0.000000 -0.000000 -0.000011 -0.000095 0.011704 -0.039138 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000034 0.000000 0.000000 0.000000 34 H -0.000200 0.004113 0.000530 -0.000006 -0.000000 -0.000000 35 H -0.033993 0.003104 0.000002 -0.000000 0.000000 0.000000 36 H 0.000136 0.000263 0.341038 -0.027144 0.000042 0.000454 37 H 0.000000 0.000000 -0.000090 0.002308 0.356014 -0.005937 38 H -0.000000 0.000000 0.000000 -0.000002 0.004853 -0.012091 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000182 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000175 41 H -0.000000 -0.000000 -0.000040 -0.000303 0.000549 -0.012769 42 H 0.000107 0.001575 -0.000792 0.000084 0.000000 -0.000000 43 H 0.000000 0.000031 -0.002619 0.001278 -0.000004 -0.000002 25 26 27 28 29 30 1 S 0.002924 0.000147 -0.000002 -0.000000 0.000013 0.000128 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 N -0.060100 0.005355 -0.000118 -0.000004 0.000629 -0.011895 10 N 0.000013 -0.000098 -0.000112 -0.101555 -0.000080 -0.000096 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000304 0.000003 -0.000000 0.000000 -0.000000 -0.000011 22 C 0.010669 -0.000074 0.000002 0.000000 -0.000015 -0.000095 23 C -0.065480 -0.018179 0.000094 -0.000003 -0.000223 0.011704 24 C 0.314424 -0.043462 0.006421 0.000658 0.006680 -0.039138 25 C 4.839506 0.525940 -0.023111 -0.023503 -0.024748 0.481250 26 C 0.525940 4.958003 0.498662 -0.033978 -0.047929 -0.067089 27 C -0.023111 0.498662 4.848773 0.528217 -0.028232 -0.047159 28 C -0.023503 -0.033978 0.528217 4.895766 0.521838 -0.031287 29 C -0.024748 -0.047929 -0.028232 0.521838 4.874066 0.478980 30 C 0.481250 -0.067089 -0.047159 -0.031287 0.478980 4.983547 31 C 0.001149 0.005159 -0.041094 0.219257 -0.041519 0.004771 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.005901 0.002544 0.000100 0.000000 0.000002 -0.000211 38 H -0.035583 0.367618 -0.032540 0.003619 0.000552 0.004869 39 H 0.002963 -0.029583 0.374637 -0.040631 0.004245 0.000615 40 H 0.003150 0.000543 0.004338 -0.041513 0.375334 -0.029907 41 H -0.040587 0.004906 0.000487 0.003811 -0.036082 0.372510 42 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000042 -0.000074 -0.000000 0.004771 2 F 0.000000 -0.000000 -0.000000 -0.001095 0.000024 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000012 0.020434 4 O 0.000000 0.000000 0.004681 0.007936 -0.000000 0.002858 5 H 0.000000 0.000000 -0.000169 0.001311 -0.000000 -0.000030 6 N 0.000000 -0.042265 -0.031699 -0.000001 0.000000 -0.000000 7 N 0.000000 -0.048636 0.003686 -0.000031 -0.000000 -0.000006 8 N 0.000000 0.005500 -0.042142 0.000113 -0.000000 0.000026 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000208 10 N 0.896060 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398364 0.005094 -0.000002 0.000000 -0.000000 12 C 0.000000 0.005874 0.386495 0.000519 -0.000000 -0.000005 13 C 0.000000 -0.000144 0.001479 -0.000610 0.000000 -0.001153 14 C 0.000000 0.000002 -0.000202 -0.010634 0.000012 -0.026278 15 C -0.000000 0.000003 0.000108 -0.046364 0.000625 -0.009352 16 C 0.000000 0.000003 0.000041 0.352246 0.005970 -0.000215 17 C 0.000000 0.000001 -0.000000 -0.020082 -0.044524 0.000008 18 C -0.000000 0.000000 0.000000 0.006785 0.356405 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000200 -0.033993 0.000136 20 C 0.000000 0.000000 -0.000005 0.004113 0.003104 0.000263 21 C -0.000000 -0.000000 0.000034 0.000530 0.000002 0.341038 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027144 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000042 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000454 25 C 0.001149 0.000000 0.000000 -0.000000 0.000000 -0.000009 26 C 0.005159 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041094 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.219257 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041519 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004771 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.708298 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.549039 -0.000138 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000138 0.513445 0.000049 0.000000 -0.000001 34 H -0.000000 0.000000 0.000049 0.587555 -0.000163 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000163 0.607098 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.514146 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000220 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006361 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006502 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000083 42 H 0.000000 -0.000020 -0.000095 -0.000000 -0.000000 0.000601 43 H -0.000000 0.000006 0.001305 -0.000008 -0.000000 0.000074 37 38 39 40 41 42 1 S -0.028175 0.000022 -0.000000 -0.000000 0.000099 -0.000024 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.014547 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002974 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000209 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000184 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004569 8 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027425 9 N 0.004256 -0.000003 0.000001 -0.000003 0.016586 0.000004 10 N 0.000000 -0.000001 0.000558 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000025 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004149 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363367 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027472 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007183 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000031 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001575 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000040 -0.000792 22 C 0.002308 -0.000002 -0.000000 0.000000 -0.000303 0.000084 23 C 0.356014 0.004853 0.000006 0.000001 0.000549 0.000000 24 C -0.005937 -0.012091 -0.000182 -0.000175 -0.012769 -0.000000 25 C -0.005901 -0.035583 0.002963 0.003150 -0.040587 -0.000000 26 C 0.002544 0.367618 -0.029583 0.000543 0.004906 0.000000 27 C 0.000100 -0.032540 0.374637 0.004338 0.000487 -0.000000 28 C 0.000000 0.003619 -0.040631 -0.041513 0.003811 0.000000 29 C 0.000002 0.000552 0.004245 0.375334 -0.036082 0.000000 30 C -0.000211 0.004869 0.000615 -0.029907 0.372510 0.000000 31 C 0.000000 -0.000220 -0.006361 -0.006502 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000095 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000083 0.000601 37 H 0.473610 0.002294 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002294 0.573816 -0.004982 0.000015 -0.000138 0.000000 39 H -0.000002 -0.004982 0.559403 -0.000140 0.000015 0.000000 40 H 0.000000 0.000015 -0.000140 0.560789 -0.004931 0.000000 41 H -0.000009 -0.000138 0.000015 -0.004931 0.560598 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527355 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020384 43 1 S 0.001144 2 F -0.000000 3 F 0.000151 4 O -0.001446 5 H -0.000273 6 N 0.000114 7 N 0.002614 8 N -0.035569 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001099 13 C 0.378261 14 C -0.037466 15 C 0.005494 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000031 21 C -0.002619 22 C 0.001278 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001305 34 H -0.000008 35 H -0.000000 36 H 0.000074 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020384 43 H 0.542882 Mulliken charges: 1 1 S 0.391505 2 F -0.309954 3 F -0.323374 4 O -0.567840 5 H 0.344254 6 N -0.501734 7 N -0.294991 8 N -0.268980 9 N -0.488982 10 N -0.524745 11 C 0.212182 12 C 0.291520 13 C -0.026063 14 C 0.184221 15 C 0.029728 16 C -0.206490 17 C 0.344179 18 C -0.191717 19 C -0.205193 20 C 0.277535 21 C -0.057335 22 C 0.087781 23 C -0.294952 24 C 0.290724 25 C 0.097337 26 C -0.128491 27 C -0.089364 28 C 0.099306 29 C -0.083513 30 C -0.111480 31 C 0.261203 32 H 0.132408 33 H 0.157990 34 H 0.118157 35 H 0.105452 36 H 0.179098 37 H 0.199196 38 H 0.127901 39 H 0.139437 40 H 0.138454 41 H 0.135413 42 H 0.164449 43 H 0.165770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.391505 2 F -0.309954 3 F -0.323374 4 O -0.223585 6 N -0.501734 7 N -0.294991 8 N -0.268980 9 N -0.488982 10 N -0.524745 11 C 0.344589 12 C 0.449511 13 C 0.304156 14 C 0.184221 15 C 0.029728 16 C -0.088334 17 C 0.344179 18 C -0.086265 19 C -0.205193 20 C 0.277535 21 C 0.121763 22 C 0.087781 23 C -0.095756 24 C 0.290724 25 C 0.097337 26 C -0.000590 27 C 0.050072 28 C 0.099306 29 C 0.054940 30 C 0.023933 31 C 0.261203 Electronic spatial extent (au): = 102071.6281 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3512 Y= -10.3666 Z= 8.0776 Tot= 13.1467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.7816 YY= -333.5071 ZZ= -161.6956 XY= -9.7453 XZ= 40.8849 YZ= -28.2635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.5465 YY= -107.1790 ZZ= 64.6325 XY= -9.7453 XZ= 40.8849 YZ= -28.2635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.3483 YYY= -5890.9669 ZZZ= -4975.6678 XYY= -555.9462 XXY= -1404.4851 XXZ= -1145.8506 XZZ= 96.8401 YZZ= -2188.5228 YYZ= -2017.8985 XYZ= 207.6805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7918.1645 YYYY= -83907.6169 ZZZZ= -109237.9116 XXXY= -8382.7446 XXXZ= -5448.2251 YYYX= -10591.4547 YYYZ= -38141.8719 ZZZX= -684.9955 ZZZY= -50592.1416 XXYY= -12475.3474 XXZZ= -12351.0739 YYZZ= -35016.6650 XXYZ= -8977.3599 YYXZ= -931.1404 ZZXY= 195.4452 N-N= 2.787684849918D+03 E-N=-9.681028221052D+03 KE= 1.741314058501D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,2.1775760 947,5.3331935725,7.7299063446\F,-0.3515223121,7.4472242794,1.371169418 4\F,2.903971219,10.1741229955,4.8083765211\O,2.6736356113,5.9223879501 ,5.0145085733\H,1.7252803655,5.7269530443,4.9710526024\N,5.2550231527, 6.0514824514,1.6641265703\N,4.9603905628,8.1314486559,2.5263563922\N,4 .757666617,7.1810606865,3.4833714171\N,1.855197287,7.7198399188,8.7545 286458\N,-0.053885107,9.1539884844,15.9979612501\C,5.25458884,7.401301 7818,1.4616594301\C,4.9350933612,5.9533990346,2.9456144688\C,4.3794428 238,7.5479593313,4.8339678908\C,2.8613539788,7.3254031367,5.1147166687 \C,1.9784574855,8.1109083216,4.0792736462\C,1.1701409759,7.4140165175, 3.1708266689\C,0.4276496312,8.1356957955,2.2434219128\C,0.4188991476,9 .5340491336,2.2231574491\C,1.2458328073,10.2201939497,3.101494993\C,2. 0115721685,9.5061689666,3.9864414792\C,2.5058234168,7.8399376372,6.462 4973489\C,2.1719458379,7.1171483154,7.5927555191\C,1.7596831782,5.4918 628572,9.3642465564\C,1.6305230754,6.8414473224,9.7450260588\C,1.27110 69726,7.3168788708,11.0949460662\C,1.0853386785,6.4244631986,12.164493 2307\C,0.7446848796,6.8921637297,13.4270782257\C,0.5841606858,8.271547 3762,13.640659696\C,0.7694101337,9.173216968,12.5780593055\C,1.1095251 049,8.6953213201,11.3202771916\C,0.2321909471,8.7583449481,14.94146628 97\H,5.482973553,7.8573392203,0.5079945737\H,4.8219015615,5.0444659478 ,3.5172752756\H,1.1395953768,6.3324868226,3.1342248312\H,-0.2730067259 ,10.0366688288,1.5481783076\H,2.5055065443,8.916814724,6.587163735\H,1 .6200770612,4.6132780398,9.978028879\H,1.2081823891,5.3567756217,12.02 39444494\H,0.6038690216,6.1969703419,14.2467430039\H,0.6458859265,10.2 375109817,12.7435349172\H,1.2528144931,9.3853767773,10.497701954\H,4.6 310919709,8.5966052229,4.970863536\H,4.9453512067,6.9385759201,5.54190 57059\\Version=ES64L-G16RevA.03\HF=-1754.7511696\RMSD=2.726e-09\RMSF=6 .299e-07\Dipole=0.138181,-4.0785148,3.1779877\Quadrupole=31.6322669,-7 9.684964,48.0526971,-7.2454226,30.3969367,-21.0131994\PG=C01 [X(C21H13 F2N5O1S1)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 5 hours 46 minutes 39.2 seconds. Elapsed time: 0 days 1 hours 26 minutes 46.6 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 00:43:11 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-38254.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1775760947,5.3331935725,7.7299063446 F,0,-0.3515223121,7.4472242794,1.3711694184 F,0,2.903971219,10.1741229955,4.8083765211 O,0,2.6736356113,5.9223879501,5.0145085733 H,0,1.7252803655,5.7269530443,4.9710526024 N,0,5.2550231527,6.0514824514,1.6641265703 N,0,4.9603905628,8.1314486559,2.5263563922 N,0,4.757666617,7.1810606865,3.4833714171 N,0,1.855197287,7.7198399188,8.7545286458 N,0,-0.053885107,9.1539884844,15.9979612501 C,0,5.25458884,7.4013017818,1.4616594301 C,0,4.9350933612,5.9533990346,2.9456144688 C,0,4.3794428238,7.5479593313,4.8339678908 C,0,2.8613539788,7.3254031367,5.1147166687 C,0,1.9784574855,8.1109083216,4.0792736462 C,0,1.1701409759,7.4140165175,3.1708266689 C,0,0.4276496312,8.1356957955,2.2434219128 C,0,0.4188991476,9.5340491336,2.2231574491 C,0,1.2458328073,10.2201939497,3.101494993 C,0,2.0115721685,9.5061689666,3.9864414792 C,0,2.5058234168,7.8399376372,6.4624973489 C,0,2.1719458379,7.1171483154,7.5927555191 C,0,1.7596831782,5.4918628572,9.3642465564 C,0,1.6305230754,6.8414473224,9.7450260588 C,0,1.2711069726,7.3168788708,11.0949460662 C,0,1.0853386785,6.4244631986,12.1644932307 C,0,0.7446848796,6.8921637297,13.4270782257 C,0,0.5841606858,8.2715473762,13.640659696 C,0,0.7694101337,9.173216968,12.5780593055 C,0,1.1095251049,8.6953213201,11.3202771916 C,0,0.2321909471,8.7583449481,14.9414662897 H,0,5.482973553,7.8573392203,0.5079945737 H,0,4.8219015615,5.0444659478,3.5172752756 H,0,1.1395953768,6.3324868226,3.1342248312 H,0,-0.2730067259,10.0366688288,1.5481783076 H,0,2.5055065443,8.916814724,6.587163735 H,0,1.6200770612,4.6132780398,9.978028879 H,0,1.2081823891,5.3567756217,12.0239444494 H,0,0.6038690216,6.1969703419,14.2467430039 H,0,0.6458859265,10.2375109817,12.7435349172 H,0,1.2528144931,9.3853767773,10.497701954 H,0,4.6310919709,8.5966052229,4.970863536 H,0,4.9453512067,6.9385759201,5.5419057059 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7892 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6944 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3572 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.385 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9693 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4191 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3649 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3245 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3639 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3241 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.352 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4498 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3466 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3428 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1639 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5598 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0921 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5712 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4858 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4015 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3987 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0826 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3985 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3878 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0895 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3709 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3825 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0841 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4082 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0808 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4756 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4061 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3889 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0839 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.405 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.084 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4059 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4328 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3878 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0841 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8421 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.3872 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.5143 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2977 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5206 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.072 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3903 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.5182 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2217 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2128 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5641 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.445 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8662 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6888 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.6739 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.521 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.1161 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.8938 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9402 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6739 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.8985 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.9265 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0109 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.9131 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.2883 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.8701 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1758 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9468 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.816 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8399 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3398 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.7539 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.1699 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6246 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.1492 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.7794 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.3095 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.8487 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.9378 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.1911 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.4603 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.3104 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.1935 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.64 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1664 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.3869 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6737 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8802 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.9124 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2325 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8542 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3375 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.317 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3436 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5903 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.3706 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0392 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6947 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.789 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5159 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7901 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2196 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9902 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9808 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9751 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0441 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7654 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.95 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2846 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7297 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1855 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.0848 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0126 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9887 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3833 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8477 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0881 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7675 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.8353 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.4863 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.5236 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1214 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6974 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2325 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7731 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1813 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.814 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0362 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5474 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2744 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7309 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.759 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.2463 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.5275 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.7116 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.5977 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.8048 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.956 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.0699 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5849 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.7662 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5278 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9434 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.7335 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.2855 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.4809 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.3883 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.5927 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.6028 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.818 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.837 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.9676 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.1762 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.2615 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.6008 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.4845 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1494 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.7653 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.2336 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.8069 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.1965 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.7631 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.1542 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.8863 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.3025 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.3054 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0988 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.8984 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.8104 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.4561 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.3408 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.3928 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.929 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.6701 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.9649 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7762 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.5075 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.2828 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.2723 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.9373 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.9934 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.0823 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.8637 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.8209 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.7499 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.2655 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.2102 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7745 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2262 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7276 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.423 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0783 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2815 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.7299 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.2448 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.7438 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8746 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3579 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1141 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6534 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8835 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0526 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1054 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9584 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.038 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9614 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7347 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1887 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0482 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9726 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8753 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1038 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0568 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9707 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.964 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0085 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0208 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9564 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9517 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0161 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 16 0 2.177576 5.333194 7.729906 2 9 0 -0.351522 7.447224 1.371169 3 9 0 2.903971 10.174123 4.808377 4 8 0 2.673636 5.922388 5.014509 5 1 0 1.725280 5.726953 4.971053 6 7 0 5.255023 6.051482 1.664127 7 7 0 4.960391 8.131449 2.526356 8 7 0 4.757667 7.181061 3.483371 9 7 0 1.855197 7.719840 8.754529 10 7 0 -0.053885 9.153988 15.997961 11 6 0 5.254589 7.401302 1.461659 12 6 0 4.935093 5.953399 2.945614 13 6 0 4.379443 7.547959 4.833968 14 6 0 2.861354 7.325403 5.114717 15 6 0 1.978457 8.110908 4.079274 16 6 0 1.170141 7.414017 3.170827 17 6 0 0.427650 8.135696 2.243422 18 6 0 0.418899 9.534049 2.223157 19 6 0 1.245833 10.220194 3.101495 20 6 0 2.011572 9.506169 3.986441 21 6 0 2.505823 7.839938 6.462497 22 6 0 2.171946 7.117148 7.592756 23 6 0 1.759683 5.491863 9.364247 24 6 0 1.630523 6.841447 9.745026 25 6 0 1.271107 7.316879 11.094946 26 6 0 1.085339 6.424463 12.164493 27 6 0 0.744685 6.892164 13.427078 28 6 0 0.584161 8.271547 13.640660 29 6 0 0.769410 9.173217 12.578059 30 6 0 1.109525 8.695321 11.320277 31 6 0 0.232191 8.758345 14.941466 32 1 0 5.482974 7.857339 0.507995 33 1 0 4.821902 5.044466 3.517275 34 1 0 1.139595 6.332487 3.134225 35 1 0 -0.273007 10.036669 1.548178 36 1 0 2.505507 8.916815 6.587164 37 1 0 1.620077 4.613278 9.978029 38 1 0 1.208182 5.356776 12.023944 39 1 0 0.603869 6.196970 14.246743 40 1 0 0.645886 10.237511 12.743535 41 1 0 1.252814 9.385377 10.497702 42 1 0 4.631092 8.596605 4.970864 43 1 0 4.945351 6.938576 5.541906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162332 0.000000 3 F 5.700665 5.463388 0.000000 4 O 2.822518 4.975000 4.262956 0.000000 5 H 2.823277 4.497955 4.603596 0.969258 0.000000 6 N 6.839613 5.785090 5.692971 4.231464 4.847697 7 N 6.530790 5.478963 3.689037 4.037338 4.714242 8 N 5.301371 5.534984 3.761681 2.876078 3.677362 9 N 2.617224 7.710896 4.763985 4.229471 4.278220 10 N 9.377560 14.729042 11.618795 11.769403 11.683438 11 C 7.282582 5.607029 4.941099 4.633707 5.251219 12 C 5.556798 5.714779 5.040818 3.065204 3.802181 13 C 4.259092 5.863715 3.012376 2.363230 3.221713 14 C 3.357926 4.934730 2.865461 1.419060 1.966302 15 C 4.591565 3.633609 2.375925 2.479427 2.557853 16 C 5.111747 2.356974 3.647729 2.807956 2.528869 17 C 6.404512 1.357176 4.106866 4.197869 3.863400 18 C 7.145937 2.382073 3.642614 5.091127 4.873555 19 C 6.795080 3.637984 2.380124 4.916236 4.890228 20 C 5.608459 4.082048 1.384961 3.786652 3.915852 21 C 2.828045 5.851518 2.888435 2.408699 2.701547 22 C 1.789228 6.721977 4.199253 2.885568 3.000913 23 C 1.694367 8.495287 6.632413 4.465521 4.399614 24 C 2.575811 8.626526 6.090887 4.930573 4.903254 25 C 4.010011 9.859095 7.095847 6.394014 6.343202 26 C 4.695680 10.936473 8.454574 7.341461 7.255455 27 C 6.077938 12.118362 9.471842 8.685197 8.592069 28 C 6.790427 12.332696 9.327944 9.181228 9.107096 29 C 6.342972 11.394293 8.119491 8.449927 8.405770 30 C 5.033428 10.132973 6.914604 7.063874 7.035838 31 C 8.217225 13.645978 10.574609 10.608854 10.527478 32 H 8.333845 5.912242 5.523769 5.651998 6.211094 33 H 4.982176 6.094533 5.626614 2.761793 3.488312 34 H 4.816252 2.564066 4.546864 2.461083 2.020800 35 H 8.145047 2.596675 4.554226 6.133959 5.855158 36 H 3.775677 6.126084 2.214426 3.386459 3.660025 37 H 2.425518 9.273429 7.700434 5.240257 5.130414 38 H 4.402164 10.967419 8.840077 7.183290 7.081504 39 H 6.759573 12.971365 10.497189 9.465383 9.355047 40 H 7.178780 11.752073 8.250437 9.081294 9.051061 41 H 4.993602 9.466991 5.976359 6.639009 6.644633 42 H 4.927668 6.253425 2.344762 3.314359 4.083950 43 H 3.876232 6.760964 3.895390 2.543910 3.487515 6 7 8 9 10 6 N 0.000000 7 N 2.270795 0.000000 8 N 2.198400 1.363896 0.000000 9 N 8.038410 6.971497 6.041499 0.000000 10 N 15.597079 14.410853 13.552064 7.626840 0.000000 11 C 1.364920 1.324102 2.093504 8.052532 15.574205 12 C 1.324457 2.218179 1.351967 6.808051 14.335182 13 C 3.613029 2.450108 1.449751 4.666064 12.118930 14 C 4.388519 3.428596 2.505618 3.796862 11.414349 15 C 4.561804 3.362127 2.990605 4.693201 12.135631 16 C 4.562116 3.911016 3.608641 5.633876 13.002351 17 C 5.289902 4.541565 4.604112 6.678723 13.800585 18 C 5.985723 4.762810 5.094075 6.929150 13.788154 19 C 5.959680 4.300184 4.659950 6.211271 13.005572 20 C 5.277119 3.566123 3.633214 5.094122 12.192898 21 C 5.812145 4.647912 3.792111 2.385612 9.960116 22 C 6.766805 5.871340 4.855623 1.346582 8.930315 23 C 8.474811 7.998042 6.813662 2.311874 7.791429 24 C 8.891680 8.053652 7.007331 1.342809 6.876356 25 C 10.315676 9.364564 8.373208 2.445627 5.400938 26 C 11.304118 10.527274 9.456231 3.728075 4.841861 27 C 12.626042 11.753031 10.726826 4.873500 3.516106 28 C 13.045420 11.945658 11.035299 5.078798 2.596666 29 C 12.205731 10.940125 10.128585 4.232095 3.517657 30 C 10.835879 9.616661 8.776048 2.844408 4.841965 31 C 14.451425 13.299768 12.419972 6.480034 1.163853 32 H 2.156321 2.102858 3.136286 9.010271 16.500823 33 H 2.153099 3.245083 2.137829 6.586940 14.015313 34 H 4.379144 4.266643 3.732616 5.833065 13.223501 35 H 6.815737 5.654657 6.099766 7.863106 14.478376 36 H 6.325051 4.809721 4.209346 2.559907 9.755503 37 H 9.187069 8.891718 7.656275 3.347082 7.723975 38 H 11.143849 10.582157 9.426995 4.085558 5.639543 39 H 13.415537 12.652626 11.578974 5.835184 3.499052 40 H 12.709063 11.288985 10.582970 4.869628 3.500713 41 H 10.254978 8.880361 8.145172 2.485062 5.658079 42 H 4.219176 2.510064 2.057285 4.773932 11.994022 43 H 3.989988 3.242948 2.081247 4.525524 11.799556 11 12 13 14 15 11 C 0.000000 12 C 2.097766 0.000000 13 C 3.487098 2.533229 0.000000 14 C 4.367855 3.299666 1.559790 0.000000 15 C 4.253056 3.831674 2.578993 1.571199 0.000000 16 C 4.427655 4.044625 3.617126 2.578132 1.401538 17 C 4.944677 5.056930 4.761621 3.850172 2.403325 18 C 5.339699 5.808529 5.142644 4.382330 2.811178 19 C 5.167721 5.642737 4.467864 3.878503 2.437596 20 C 4.617591 4.717253 3.187428 2.598244 1.398738 21 C 5.723329 4.672135 2.499562 1.485820 2.455870 22 C 6.868316 5.530390 3.559431 2.580568 3.656440 23 C 8.849362 7.176007 5.622642 4.757526 5.902389 24 C 9.058778 7.611886 5.672232 4.815488 5.816643 25 C 10.424753 9.038555 6.993926 6.188061 7.095808 26 C 11.527685 10.001512 8.114799 7.325659 8.307378 27 C 12.797254 11.327042 9.353239 8.588559 9.507312 28 C 13.072807 11.776605 9.616942 8.875387 9.663849 29 C 12.117378 10.977438 8.697399 7.968195 8.649835 30 C 10.772576 9.606669 7.353979 6.592007 7.316332 31 C 14.448918 13.186564 10.992100 10.272820 11.020701 32 H 1.081483 3.141202 4.475214 5.327076 5.009986 33 H 3.157127 1.079707 2.863028 3.405619 4.219489 34 H 4.568699 3.819043 3.855271 2.805830 2.181648 35 H 6.124292 6.763891 6.215736 5.467666 3.896677 36 H 6.010410 5.286360 2.908453 2.197116 2.686406 37 H 9.670124 7.889240 6.533591 5.705103 6.867108 38 H 11.494144 9.831678 8.158060 7.371967 8.443717 39 H 13.657890 12.105137 10.231347 9.474360 10.436958 40 H 12.512591 11.521726 9.150649 8.460942 9.020400 41 H 10.079723 9.075884 6.725310 5.983930 6.583848 42 H 3.759257 3.343739 1.087072 2.183717 2.840300 43 H 4.118028 2.776942 1.092143 2.162214 3.509432 16 17 18 19 20 16 C 0.000000 17 C 1.390034 0.000000 18 C 2.440692 1.398528 0.000000 19 C 2.808054 2.398092 1.387837 0.000000 20 C 2.397986 2.724908 2.376248 1.370882 0.000000 21 C 3.577786 4.712417 5.019688 4.306917 3.025139 22 C 4.543699 5.717987 6.143872 5.536967 4.328815 23 C 6.511581 7.711700 8.314573 7.864046 6.715571 24 C 6.615125 7.706883 8.080634 7.463271 6.356669 25 C 7.925358 8.929242 9.184266 8.504419 7.474765 26 C 9.048339 10.089030 10.437616 9.827068 8.788364 27 C 10.278329 11.257045 11.515795 10.860230 9.877431 28 C 10.521223 11.399122 11.488280 10.738204 9.836957 29 C 9.578695 10.392208 10.367114 9.546120 8.687331 30 C 8.249785 9.119618 9.161769 8.360155 7.433459 31 C 11.884230 12.714803 12.743310 11.972861 11.123759 32 H 5.087999 5.352148 5.603391 5.501153 5.183518 33 H 4.366939 5.521581 6.420088 6.304705 5.293851 34 H 1.082580 2.133532 3.405796 3.889296 3.399835 35 H 3.404992 2.141957 1.089476 2.180217 3.383173 36 H 3.963958 4.878087 4.876419 3.928799 2.712022 37 H 7.374590 8.582159 9.262551 8.880556 7.745500 38 H 9.089080 10.197561 10.683071 10.161907 9.080989 39 H 11.156961 12.160157 12.479460 11.866550 10.872268 40 H 9.994184 10.710632 10.546313 9.660702 8.893067 41 H 7.587898 8.389025 8.317788 7.443174 6.556433 42 H 4.076375 5.031928 5.115785 4.194110 2.942495 43 H 4.483333 5.720378 6.183797 5.514622 4.197507 21 22 23 24 25 21 C 0.000000 22 C 1.382527 0.000000 23 C 3.806616 2.439199 0.000000 24 C 3.540922 2.236385 1.408209 0.000000 25 C 4.822623 3.621704 2.562169 1.475635 0.000000 26 C 6.044345 4.749875 3.027518 2.514940 1.405292 27 C 7.246052 6.010575 4.415616 3.787452 2.428239 28 C 7.443459 6.358525 5.234139 4.279722 2.804273 29 C 6.495603 5.572053 4.986141 3.768918 2.428439 30 C 5.126339 4.184948 3.809319 2.487912 1.406053 31 C 8.826426 7.775585 6.641424 5.712514 4.237085 32 H 6.657314 7.855229 9.894017 10.059630 11.406816 33 H 4.674742 5.284678 6.615468 7.224882 8.671395 34 H 3.900818 4.643268 6.316987 6.648514 8.022431 35 H 6.057892 7.144110 9.267039 9.001177 10.046010 36 H 1.084069 2.088367 4.471995 3.878768 4.940004 37 H 4.853333 3.501922 1.080801 2.240343 2.945970 38 H 6.227332 4.864482 2.719631 2.752470 2.170024 39 H 8.179930 6.897909 5.066740 4.662062 3.410751 40 H 6.975612 6.212572 5.931384 4.636142 3.411574 41 H 4.499032 3.798470 4.086696 2.679694 2.153072 42 H 2.704493 3.887224 6.098051 5.905643 7.101520 43 H 2.758847 3.453933 5.181867 5.353853 6.669291 26 27 28 29 30 26 C 0.000000 27 C 1.388852 0.000000 28 C 2.417016 1.405021 0.000000 29 C 2.797587 2.434060 1.405861 0.000000 30 C 2.422825 2.796980 2.416561 1.387832 0.000000 31 C 3.726452 2.457367 1.432813 2.458946 3.726486 32 H 12.540586 13.794407 14.022725 13.024426 11.693362 33 H 9.520540 10.873908 11.439205 10.750213 9.380689 34 H 9.030900 10.315620 10.698301 9.868779 8.520290 35 H 11.295985 12.330121 12.250653 11.112626 9.960147 36 H 6.271786 7.347390 7.338920 6.242644 4.939654 37 H 2.889111 4.225586 5.279292 5.317597 4.327282 38 H 1.083883 2.130969 3.391027 3.881339 3.413322 39 H 2.149263 1.083962 2.161387 3.416131 3.880934 40 H 3.881719 3.415895 2.161864 1.084141 2.149180 41 H 3.401948 3.880148 3.400867 2.146294 1.083207 42 H 8.308964 9.461334 9.573332 8.550701 7.261283 43 H 7.682622 8.934411 9.294440 8.481719 7.154669 31 32 33 34 35 31 C 0.000000 32 H 15.385306 0.000000 33 H 12.859645 4.171935 0.000000 34 H 12.087974 5.299735 3.919835 0.000000 35 H 13.463636 6.242016 7.399833 4.269889 0.000000 36 H 8.659529 6.851576 5.457562 4.524075 5.862217 37 H 6.613888 10.729746 7.223499 7.072778 10.200947 38 H 4.586411 12.535699 9.247698 8.943368 11.568794 39 H 2.679818 14.673639 11.586265 11.126249 13.295328 40 H 2.681413 13.370530 11.381155 10.384209 11.234799 41 H 4.602378 10.955519 8.961487 7.972061 9.101993 42 H 10.899055 4.603196 3.842788 4.548629 6.151320 43 H 10.671325 5.145233 2.775251 4.544012 7.264936 36 37 38 39 40 36 H 0.000000 37 H 5.549989 0.000000 38 H 6.626878 2.215449 0.000000 39 H 8.347630 4.665049 2.451929 0.000000 40 H 6.565313 6.342639 4.965437 4.311307 0.000000 41 H 4.132928 4.814340 4.308252 4.964109 2.477551 42 H 2.689437 7.071408 8.482851 10.393205 8.887568 43 H 3.310413 6.011959 7.647571 9.755647 9.012871 41 42 43 41 H 0.000000 42 H 6.525401 0.000000 43 H 6.646922 1.781547 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099222 0.0578094 0.0546264 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6848499176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. 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= 43. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-38254.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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2043 745. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 945 576. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -1754.75116955 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.30919548D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 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= 20.4930, EpsInf= 1.8463) 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=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.21D+03 2.30D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.29D+02 4.94D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.59D+00 2.33D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.40D-02 1.66D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.08D-05 9.75D-04. 125 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 8.61D-08 2.45D-05. 46 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 9.10D-11 6.34D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 9.07D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 819 with 132 vectors. Isotropic polarizability for W= 0.000000 636.36 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. ********************************************************************** Alpha occ. eigenvalues -- -88.95710 -24.70514 -24.70118 -19.19185 -14.43044 Alpha occ. eigenvalues -- -14.37307 -14.36485 -14.34926 -14.33284 -10.30131 Alpha occ. eigenvalues -- -10.28956 -10.27271 -10.27083 -10.26734 -10.26451 Alpha occ. eigenvalues -- -10.25871 -10.25492 -10.25299 -10.24767 -10.24509 Alpha occ. eigenvalues -- -10.23909 -10.23479 -10.22514 -10.22411 -10.22326 Alpha occ. eigenvalues -- -10.22011 -10.21545 -10.20321 -10.19541 -10.16968 Alpha occ. eigenvalues -- -8.01704 -5.98060 -5.97695 -5.97500 -1.21464 Alpha occ. eigenvalues -- -1.20399 -1.08435 -1.06955 -1.00114 -0.92020 Alpha occ. eigenvalues -- -0.91202 -0.88816 -0.86824 -0.85111 -0.84012 Alpha occ. eigenvalues -- -0.83721 -0.80785 -0.77592 -0.77470 -0.74827 Alpha occ. eigenvalues -- -0.73821 -0.72159 -0.67338 -0.66346 -0.63630 Alpha occ. eigenvalues -- -0.63363 -0.61767 -0.60839 -0.60495 -0.59570 Alpha occ. eigenvalues -- -0.58133 -0.56995 -0.55032 -0.54731 -0.53257 Alpha occ. eigenvalues -- -0.52371 -0.51536 -0.50499 -0.49632 -0.49322 Alpha occ. eigenvalues -- -0.48060 -0.47157 -0.46320 -0.46135 -0.45538 Alpha occ. eigenvalues -- -0.45309 -0.44643 -0.44287 -0.43632 -0.43387 Alpha occ. eigenvalues -- -0.42824 -0.42443 -0.41986 -0.41560 -0.41149 Alpha occ. eigenvalues -- -0.40895 -0.39110 -0.38598 -0.37625 -0.37443 Alpha occ. eigenvalues -- -0.37379 -0.36580 -0.35999 -0.34675 -0.34336 Alpha occ. eigenvalues -- -0.33655 -0.32562 -0.32387 -0.31604 -0.31071 Alpha occ. eigenvalues -- -0.29564 -0.28644 -0.27998 -0.27258 -0.26034 Alpha occ. eigenvalues -- -0.25518 -0.23439 -0.18846 Alpha virt. eigenvalues -- -0.15754 -0.07774 -0.02914 -0.01988 -0.00406 Alpha virt. eigenvalues -- -0.00080 0.00197 0.01085 0.02338 0.02938 Alpha virt. eigenvalues -- 0.04543 0.05733 0.07746 0.09331 0.09533 Alpha virt. eigenvalues -- 0.10117 0.11179 0.12063 0.12958 0.13184 Alpha virt. eigenvalues -- 0.14083 0.14509 0.14743 0.15712 0.16098 Alpha virt. eigenvalues -- 0.16677 0.16715 0.16848 0.17750 0.18151 Alpha virt. eigenvalues -- 0.19237 0.19649 0.19899 0.20873 0.21411 Alpha virt. eigenvalues -- 0.22466 0.23110 0.24023 0.24678 0.25641 Alpha virt. eigenvalues -- 0.26483 0.27985 0.28691 0.29322 0.29890 Alpha virt. eigenvalues -- 0.31417 0.31813 0.33454 0.33729 0.34351 Alpha virt. eigenvalues -- 0.35443 0.36365 0.37703 0.38937 0.39205 Alpha virt. eigenvalues -- 0.40233 0.41771 0.43349 0.44051 0.46037 Alpha virt. eigenvalues -- 0.46658 0.47417 0.48080 0.48399 0.48999 Alpha virt. eigenvalues -- 0.49408 0.50386 0.51034 0.52292 0.52596 Alpha virt. eigenvalues -- 0.52932 0.53157 0.53562 0.53819 0.54370 Alpha virt. eigenvalues -- 0.54864 0.55090 0.55949 0.56597 0.56750 Alpha virt. eigenvalues -- 0.57304 0.57728 0.58274 0.58521 0.58936 Alpha virt. eigenvalues -- 0.59197 0.60139 0.60425 0.60952 0.61095 Alpha virt. eigenvalues -- 0.62714 0.62850 0.63632 0.64167 0.64586 Alpha virt. eigenvalues -- 0.64908 0.65088 0.65410 0.65796 0.66541 Alpha virt. eigenvalues -- 0.68609 0.68991 0.69182 0.70112 0.70849 Alpha virt. eigenvalues -- 0.71051 0.71655 0.72658 0.73641 0.74687 Alpha virt. eigenvalues -- 0.74808 0.75909 0.76158 0.76432 0.77109 Alpha virt. eigenvalues -- 0.77793 0.78019 0.78339 0.78879 0.79210 Alpha virt. eigenvalues -- 0.80635 0.80989 0.81778 0.81997 0.82172 Alpha virt. eigenvalues -- 0.82559 0.83308 0.84467 0.84698 0.85243 Alpha virt. eigenvalues -- 0.85607 0.86443 0.86538 0.87340 0.87638 Alpha virt. eigenvalues -- 0.88579 0.88894 0.89215 0.90224 0.91186 Alpha virt. eigenvalues -- 0.91518 0.92674 0.93267 0.93701 0.95014 Alpha virt. eigenvalues -- 0.96011 0.96698 0.97646 0.98197 0.99585 Alpha virt. eigenvalues -- 1.00250 1.01463 1.02826 1.04331 1.05076 Alpha virt. eigenvalues -- 1.06717 1.08338 1.10079 1.10446 1.11594 Alpha virt. eigenvalues -- 1.12134 1.13901 1.15002 1.15260 1.17286 Alpha virt. eigenvalues -- 1.18284 1.19251 1.21209 1.21424 1.21796 Alpha virt. eigenvalues -- 1.22634 1.23771 1.24431 1.24493 1.26521 Alpha virt. eigenvalues -- 1.26900 1.28691 1.29483 1.30019 1.30692 Alpha virt. eigenvalues -- 1.31039 1.31894 1.34104 1.34589 1.34892 Alpha virt. eigenvalues -- 1.35947 1.36381 1.36851 1.37185 1.37399 Alpha virt. eigenvalues -- 1.38996 1.39365 1.40145 1.41211 1.41727 Alpha virt. eigenvalues -- 1.42978 1.43372 1.44734 1.45477 1.46331 Alpha virt. eigenvalues -- 1.46578 1.47740 1.48405 1.48871 1.49997 Alpha virt. eigenvalues -- 1.50345 1.51756 1.52053 1.53661 1.53954 Alpha virt. eigenvalues -- 1.56329 1.57634 1.60700 1.61987 1.63473 Alpha virt. eigenvalues -- 1.65045 1.65728 1.67604 1.69401 1.70849 Alpha virt. eigenvalues -- 1.71964 1.73571 1.74202 1.75674 1.75990 Alpha virt. eigenvalues -- 1.76707 1.77482 1.78416 1.79032 1.79808 Alpha virt. eigenvalues -- 1.80566 1.81009 1.82097 1.82562 1.83581 Alpha virt. eigenvalues -- 1.84326 1.85594 1.86591 1.87082 1.87692 Alpha virt. eigenvalues -- 1.88191 1.90316 1.90479 1.91120 1.91372 Alpha virt. eigenvalues -- 1.91825 1.92705 1.93366 1.94065 1.94682 Alpha virt. eigenvalues -- 1.95474 1.95633 1.96062 1.96953 1.98334 Alpha virt. eigenvalues -- 1.99125 2.00360 2.01515 2.01539 2.02330 Alpha virt. eigenvalues -- 2.03658 2.04322 2.05387 2.05417 2.05803 Alpha virt. eigenvalues -- 2.07401 2.08265 2.08751 2.09630 2.10336 Alpha virt. eigenvalues -- 2.11064 2.12058 2.13330 2.14662 2.15772 Alpha virt. eigenvalues -- 2.17892 2.18933 2.20675 2.21512 2.23252 Alpha virt. eigenvalues -- 2.23494 2.24917 2.25587 2.26734 2.26931 Alpha virt. eigenvalues -- 2.27445 2.28569 2.29298 2.29898 2.30142 Alpha virt. eigenvalues -- 2.30829 2.31531 2.33309 2.34243 2.35657 Alpha virt. eigenvalues -- 2.36533 2.37589 2.38460 2.39004 2.39369 Alpha virt. eigenvalues -- 2.40933 2.42213 2.42414 2.43307 2.44021 Alpha virt. eigenvalues -- 2.46142 2.46409 2.46938 2.48069 2.48343 Alpha virt. eigenvalues -- 2.48468 2.49846 2.51007 2.51354 2.52104 Alpha virt. eigenvalues -- 2.53664 2.54654 2.56291 2.57933 2.58534 Alpha virt. eigenvalues -- 2.58637 2.59303 2.60497 2.61440 2.62110 Alpha virt. eigenvalues -- 2.62628 2.63164 2.63321 2.64816 2.65293 Alpha virt. eigenvalues -- 2.66224 2.67082 2.68623 2.68868 2.69903 Alpha virt. eigenvalues -- 2.70915 2.73314 2.74764 2.75914 2.76584 Alpha virt. eigenvalues -- 2.79199 2.80211 2.80921 2.82020 2.82259 Alpha virt. eigenvalues -- 2.83635 2.85874 2.87460 2.89306 2.92393 Alpha virt. eigenvalues -- 2.93852 2.94982 2.96356 2.97017 3.02541 Alpha virt. eigenvalues -- 3.04037 3.05075 3.05497 3.07407 3.10905 Alpha virt. eigenvalues -- 3.13052 3.15139 3.16699 3.17984 3.19843 Alpha virt. eigenvalues -- 3.24116 3.24794 3.29044 3.31386 3.34588 Alpha virt. eigenvalues -- 3.37460 3.39869 3.40536 3.42561 3.43135 Alpha virt. eigenvalues -- 3.46806 3.49455 3.50199 3.55253 3.66085 Alpha virt. eigenvalues -- 3.76910 3.81612 3.92252 4.01237 4.02007 Alpha virt. eigenvalues -- 4.03423 4.05889 4.09592 4.10486 4.12720 Alpha virt. eigenvalues -- 4.13176 4.15121 4.16478 4.19817 4.20317 Alpha virt. eigenvalues -- 4.26509 4.29555 4.31861 4.35992 4.39625 Alpha virt. eigenvalues -- 4.40584 4.41022 4.44777 4.51235 4.60405 Alpha virt. eigenvalues -- 4.62231 4.68453 4.75696 4.88252 5.14630 Alpha virt. eigenvalues -- 5.42289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.245633 -0.000000 -0.000003 0.025149 -0.000222 0.000000 2 F -0.000000 9.113783 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.155479 0.000010 0.000001 0.000000 4 O 0.025149 0.000000 0.000010 8.202703 0.284327 -0.000043 5 H -0.000222 0.000000 0.000001 0.284327 0.391147 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.759659 7 N 0.000000 0.000000 -0.000082 0.000076 0.000002 -0.066177 8 N -0.000027 -0.000000 -0.000295 -0.002555 -0.000138 -0.074193 9 N -0.076481 -0.000000 -0.000007 0.000193 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448250 12 C -0.000002 -0.000000 -0.000008 0.004265 -0.000313 0.502850 13 C -0.000116 0.000000 -0.004042 -0.062159 0.008000 0.005692 14 C -0.002802 -0.000018 -0.002154 0.192754 -0.024648 -0.000029 15 C 0.000821 0.004271 -0.059872 -0.034237 -0.005214 -0.000077 16 C -0.000060 -0.042145 0.001929 -0.003090 0.004140 -0.000168 17 C -0.000009 0.274660 0.000176 0.000837 -0.000059 -0.000007 18 C 0.000001 -0.043558 0.001672 -0.000004 -0.000028 0.000000 19 C -0.000002 0.004031 -0.037972 -0.000079 0.000009 0.000001 20 C -0.000055 0.000001 0.236032 0.002379 0.000359 0.000008 21 C -0.068828 0.000000 -0.003428 -0.051297 -0.003209 -0.000000 22 C 0.259204 0.000000 0.000830 -0.008979 0.001102 0.000000 23 C 0.306580 0.000000 0.000000 0.000557 -0.000142 0.000000 24 C -0.061300 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002924 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000147 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000128 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042265 33 H 0.000042 -0.000000 0.000000 0.004681 -0.000169 -0.031699 34 H -0.000074 -0.001095 -0.000017 0.007936 0.001311 -0.000001 35 H -0.000000 0.000024 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004771 -0.000000 0.020434 0.002858 -0.000030 -0.000000 37 H -0.028175 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000022 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000099 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.014547 0.002974 -0.000209 -0.000184 43 H 0.001144 -0.000000 0.000151 -0.001446 -0.000273 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076481 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000082 -0.000295 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000076 -0.002555 0.000193 0.000000 0.000008 0.004265 5 H 0.000002 -0.000138 0.000002 0.000000 0.000000 -0.000313 6 N -0.066177 -0.074193 -0.000000 0.000000 0.448250 0.502850 7 N 6.798363 0.281231 -0.000000 0.000000 0.464575 -0.099411 8 N 0.281231 6.683324 0.000000 0.000000 -0.108264 0.383181 9 N -0.000000 0.000000 6.946034 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.729511 0.000000 0.000000 11 C 0.464575 -0.108264 0.000000 0.000000 4.684798 -0.113498 12 C -0.099411 0.383181 -0.000000 0.000000 -0.113498 4.676134 13 C -0.048183 0.247217 -0.000028 0.000000 0.008217 -0.041380 14 C -0.001250 -0.042650 0.002722 -0.000000 -0.000047 -0.001277 15 C 0.001045 -0.004117 -0.000070 -0.000000 0.000316 0.000223 16 C -0.000547 0.003617 -0.000000 0.000000 0.000134 0.001551 17 C 0.000015 -0.000107 -0.000000 0.000000 0.000055 0.000019 18 C -0.000031 0.000027 0.000000 0.000000 -0.000003 0.000001 19 C -0.000036 -0.000185 -0.000001 0.000000 -0.000007 -0.000009 20 C 0.003288 -0.001958 -0.000018 0.000000 0.000072 -0.000035 21 C -0.000084 0.004356 -0.042356 0.000000 0.000001 0.000258 22 C -0.000001 0.000012 0.365286 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.107867 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.446689 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060100 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005355 -0.000098 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000118 -0.000112 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000004 -0.101555 0.000000 0.000000 29 C -0.000000 0.000000 0.000629 -0.000080 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011895 -0.000096 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.896060 0.000000 0.000000 32 H -0.048636 0.005500 -0.000000 0.000000 0.398364 0.005874 33 H 0.003686 -0.042142 -0.000000 0.000000 0.005094 0.386495 34 H -0.000031 0.000113 0.000000 0.000000 -0.000002 0.000519 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000026 0.000208 -0.000000 -0.000000 -0.000005 37 H 0.000000 0.000000 0.004256 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000003 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000558 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000546 -0.000000 0.000000 41 H -0.000000 0.000000 0.016586 -0.000000 0.000000 -0.000000 42 H 0.004569 -0.027425 0.000004 0.000000 -0.000025 0.004149 43 H 0.002614 -0.035569 -0.000031 0.000000 -0.000221 -0.001099 13 14 15 16 17 18 1 S -0.000116 -0.002802 0.000821 -0.000060 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004271 -0.042145 0.274660 -0.043558 3 F -0.004042 -0.002154 -0.059872 0.001929 0.000176 0.001672 4 O -0.062159 0.192754 -0.034237 -0.003090 0.000837 -0.000004 5 H 0.008000 -0.024648 -0.005214 0.004140 -0.000059 -0.000028 6 N 0.005692 -0.000029 -0.000077 -0.000168 -0.000007 0.000000 7 N -0.048183 -0.001250 0.001045 -0.000547 0.000015 -0.000031 8 N 0.247217 -0.042650 -0.004117 0.003617 -0.000107 0.000027 9 N -0.000028 0.002722 -0.000070 -0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008217 -0.000047 0.000316 0.000134 0.000055 -0.000003 12 C -0.041380 -0.001277 0.000223 0.001551 0.000019 0.000001 13 C 4.975284 0.341729 -0.067975 -0.006466 -0.000021 -0.000044 14 C 0.341729 4.977959 0.228158 -0.047247 0.005176 -0.000538 15 C -0.067975 0.228158 5.234262 0.421111 -0.016768 -0.016645 16 C -0.006466 -0.047247 0.421111 5.236310 0.460373 -0.078416 17 C -0.000021 0.005176 -0.016768 0.460373 4.543705 0.492639 18 C -0.000044 -0.000538 -0.016645 -0.078416 0.492639 5.068657 19 C 0.000699 0.008736 -0.067742 -0.067306 -0.011584 0.455524 20 C 0.001047 -0.044568 0.468291 -0.037032 -0.028785 -0.050566 21 C -0.070751 0.352732 -0.060532 0.001588 0.000097 -0.000133 22 C -0.001860 -0.024826 0.001683 0.000142 -0.000004 -0.000002 23 C -0.000002 0.000048 0.000006 -0.000001 0.000000 -0.000000 24 C 0.000004 -0.000142 0.000003 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000144 0.000002 0.000003 0.000003 0.000001 0.000000 33 H 0.001479 -0.000202 0.000108 0.000041 -0.000000 0.000000 34 H -0.000610 -0.010634 -0.046364 0.352246 -0.020082 0.006785 35 H 0.000000 0.000012 0.000625 0.005970 -0.044524 0.356405 36 H -0.001153 -0.026278 -0.009352 -0.000215 0.000008 -0.000015 37 H -0.000000 -0.000002 0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.363367 -0.027472 -0.007183 0.000031 0.000011 -0.000011 43 H 0.378261 -0.037466 0.005494 -0.000003 -0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000055 -0.068828 0.259204 0.306580 -0.061300 2 F 0.004031 0.000001 0.000000 0.000000 0.000000 0.000000 3 F -0.037972 0.236032 -0.003428 0.000830 0.000000 -0.000000 4 O -0.000079 0.002379 -0.051297 -0.008979 0.000557 0.000022 5 H 0.000009 0.000359 -0.003209 0.001102 -0.000142 -0.000004 6 N 0.000001 0.000008 -0.000000 0.000000 0.000000 0.000000 7 N -0.000036 0.003288 -0.000084 -0.000001 -0.000000 -0.000000 8 N -0.000185 -0.001958 0.004356 0.000012 -0.000000 -0.000000 9 N -0.000001 -0.000018 -0.042356 0.365286 -0.107867 0.446689 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000007 0.000072 0.000001 -0.000000 -0.000000 -0.000000 12 C -0.000009 -0.000035 0.000258 -0.000003 -0.000000 -0.000000 13 C 0.000699 0.001047 -0.070751 -0.001860 -0.000002 0.000004 14 C 0.008736 -0.044568 0.352732 -0.024826 0.000048 -0.000142 15 C -0.067742 0.468291 -0.060532 0.001683 0.000006 0.000003 16 C -0.067306 -0.037032 0.001588 0.000142 -0.000001 0.000000 17 C -0.011584 -0.028785 0.000097 -0.000004 0.000000 0.000000 18 C 0.455524 -0.050566 -0.000133 -0.000002 -0.000000 -0.000000 19 C 5.398113 0.555827 0.001136 -0.000012 0.000000 0.000000 20 C 0.555827 4.611231 -0.002418 0.000281 0.000000 0.000000 21 C 0.001136 -0.002418 5.208487 0.445519 0.004584 0.003863 22 C -0.000012 0.000281 0.445519 4.998490 -0.055244 -0.056102 23 C 0.000000 0.000000 0.004584 -0.055244 5.415025 0.442032 24 C 0.000000 0.000000 0.003863 -0.056102 0.442032 4.719329 25 C 0.000000 0.000000 -0.000304 0.010669 -0.065480 0.314424 26 C -0.000000 0.000000 0.000003 -0.000074 -0.018179 -0.043462 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000094 0.006421 28 C 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000658 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000223 0.006680 30 C -0.000000 -0.000000 -0.000011 -0.000095 0.011704 -0.039138 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000034 0.000000 0.000000 0.000000 34 H -0.000200 0.004113 0.000530 -0.000006 -0.000000 -0.000000 35 H -0.033993 0.003104 0.000002 -0.000000 0.000000 0.000000 36 H 0.000136 0.000263 0.341038 -0.027144 0.000042 0.000454 37 H 0.000000 0.000000 -0.000090 0.002308 0.356014 -0.005937 38 H -0.000000 0.000000 0.000000 -0.000002 0.004853 -0.012091 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000182 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000175 41 H -0.000000 -0.000000 -0.000040 -0.000303 0.000549 -0.012769 42 H 0.000107 0.001575 -0.000792 0.000084 0.000000 -0.000000 43 H 0.000000 0.000031 -0.002619 0.001278 -0.000004 -0.000002 25 26 27 28 29 30 1 S 0.002924 0.000147 -0.000002 -0.000000 0.000013 0.000128 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 N -0.060100 0.005355 -0.000118 -0.000004 0.000629 -0.011895 10 N 0.000013 -0.000098 -0.000112 -0.101555 -0.000080 -0.000096 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000304 0.000003 -0.000000 0.000000 -0.000000 -0.000011 22 C 0.010669 -0.000074 0.000002 0.000000 -0.000015 -0.000095 23 C -0.065480 -0.018179 0.000094 -0.000003 -0.000223 0.011704 24 C 0.314424 -0.043462 0.006421 0.000658 0.006680 -0.039138 25 C 4.839506 0.525940 -0.023111 -0.023503 -0.024748 0.481250 26 C 0.525940 4.958003 0.498662 -0.033978 -0.047929 -0.067089 27 C -0.023111 0.498662 4.848773 0.528217 -0.028232 -0.047159 28 C -0.023503 -0.033978 0.528217 4.895766 0.521838 -0.031287 29 C -0.024748 -0.047929 -0.028232 0.521838 4.874066 0.478980 30 C 0.481250 -0.067089 -0.047159 -0.031287 0.478980 4.983547 31 C 0.001149 0.005159 -0.041094 0.219257 -0.041519 0.004771 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.005901 0.002544 0.000100 0.000000 0.000002 -0.000211 38 H -0.035583 0.367618 -0.032540 0.003619 0.000552 0.004869 39 H 0.002963 -0.029583 0.374637 -0.040631 0.004245 0.000615 40 H 0.003150 0.000543 0.004338 -0.041513 0.375334 -0.029907 41 H -0.040587 0.004906 0.000487 0.003811 -0.036082 0.372510 42 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000042 -0.000074 -0.000000 0.004771 2 F 0.000000 -0.000000 -0.000000 -0.001095 0.000024 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000012 0.020434 4 O 0.000000 0.000000 0.004681 0.007936 -0.000000 0.002858 5 H 0.000000 0.000000 -0.000169 0.001311 -0.000000 -0.000030 6 N 0.000000 -0.042265 -0.031699 -0.000001 0.000000 -0.000000 7 N 0.000000 -0.048636 0.003686 -0.000031 -0.000000 -0.000006 8 N 0.000000 0.005500 -0.042142 0.000113 -0.000000 0.000026 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000208 10 N 0.896060 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398364 0.005094 -0.000002 0.000000 -0.000000 12 C 0.000000 0.005874 0.386495 0.000519 -0.000000 -0.000005 13 C 0.000000 -0.000144 0.001479 -0.000610 0.000000 -0.001153 14 C 0.000000 0.000002 -0.000202 -0.010634 0.000012 -0.026278 15 C -0.000000 0.000003 0.000108 -0.046364 0.000625 -0.009352 16 C 0.000000 0.000003 0.000041 0.352246 0.005970 -0.000215 17 C 0.000000 0.000001 -0.000000 -0.020082 -0.044524 0.000008 18 C -0.000000 0.000000 0.000000 0.006785 0.356405 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000200 -0.033993 0.000136 20 C 0.000000 0.000000 -0.000005 0.004113 0.003104 0.000263 21 C -0.000000 -0.000000 0.000034 0.000530 0.000002 0.341038 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027144 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000042 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000454 25 C 0.001149 0.000000 0.000000 -0.000000 0.000000 -0.000009 26 C 0.005159 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041094 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.219257 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041519 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004771 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.708297 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.549039 -0.000138 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000138 0.513445 0.000049 0.000000 -0.000001 34 H -0.000000 0.000000 0.000049 0.587555 -0.000163 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000163 0.607098 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.514146 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000220 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006361 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006502 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000083 42 H 0.000000 -0.000020 -0.000095 -0.000000 -0.000000 0.000601 43 H -0.000000 0.000006 0.001305 -0.000008 -0.000000 0.000074 37 38 39 40 41 42 1 S -0.028175 0.000022 -0.000000 -0.000000 0.000099 -0.000024 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.014547 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002974 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000209 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000184 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004569 8 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027425 9 N 0.004256 -0.000003 0.000001 -0.000003 0.016586 0.000004 10 N 0.000000 -0.000001 0.000558 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000025 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004149 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363367 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027472 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007183 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000031 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001575 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000040 -0.000792 22 C 0.002308 -0.000002 -0.000000 0.000000 -0.000303 0.000084 23 C 0.356014 0.004853 0.000006 0.000001 0.000549 0.000000 24 C -0.005937 -0.012091 -0.000182 -0.000175 -0.012769 -0.000000 25 C -0.005901 -0.035583 0.002963 0.003150 -0.040587 -0.000000 26 C 0.002544 0.367618 -0.029583 0.000543 0.004906 0.000000 27 C 0.000100 -0.032540 0.374637 0.004338 0.000487 -0.000000 28 C 0.000000 0.003619 -0.040631 -0.041513 0.003811 0.000000 29 C 0.000002 0.000552 0.004245 0.375334 -0.036082 0.000000 30 C -0.000211 0.004869 0.000615 -0.029907 0.372510 0.000000 31 C 0.000000 -0.000220 -0.006361 -0.006502 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000095 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000083 0.000601 37 H 0.473610 0.002294 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002294 0.573816 -0.004982 0.000015 -0.000138 0.000000 39 H -0.000002 -0.004982 0.559403 -0.000140 0.000015 0.000000 40 H 0.000000 0.000015 -0.000140 0.560789 -0.004931 0.000000 41 H -0.000009 -0.000138 0.000015 -0.004931 0.560598 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527355 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020384 43 1 S 0.001144 2 F -0.000000 3 F 0.000151 4 O -0.001446 5 H -0.000273 6 N 0.000114 7 N 0.002614 8 N -0.035569 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001099 13 C 0.378261 14 C -0.037466 15 C 0.005494 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000031 21 C -0.002619 22 C 0.001278 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001305 34 H -0.000008 35 H -0.000000 36 H 0.000074 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020384 43 H 0.542882 Mulliken charges: 1 1 S 0.391505 2 F -0.309955 3 F -0.323374 4 O -0.567840 5 H 0.344254 6 N -0.501734 7 N -0.294991 8 N -0.268980 9 N -0.488982 10 N -0.524746 11 C 0.212182 12 C 0.291520 13 C -0.026063 14 C 0.184221 15 C 0.029728 16 C -0.206490 17 C 0.344179 18 C -0.191717 19 C -0.205193 20 C 0.277535 21 C -0.057336 22 C 0.087781 23 C -0.294952 24 C 0.290724 25 C 0.097337 26 C -0.128491 27 C -0.089364 28 C 0.099306 29 C -0.083513 30 C -0.111480 31 C 0.261204 32 H 0.132408 33 H 0.157990 34 H 0.118157 35 H 0.105452 36 H 0.179098 37 H 0.199196 38 H 0.127901 39 H 0.139437 40 H 0.138454 41 H 0.135413 42 H 0.164449 43 H 0.165770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.391505 2 F -0.309955 3 F -0.323374 4 O -0.223586 6 N -0.501734 7 N -0.294991 8 N -0.268980 9 N -0.488982 10 N -0.524746 11 C 0.344589 12 C 0.449511 13 C 0.304156 14 C 0.184221 15 C 0.029728 16 C -0.088333 17 C 0.344179 18 C -0.086265 19 C -0.205193 20 C 0.277535 21 C 0.121762 22 C 0.087781 23 C -0.095756 24 C 0.290724 25 C 0.097337 26 C -0.000590 27 C 0.050072 28 C 0.099306 29 C 0.054940 30 C 0.023933 31 C 0.261204 APT charges: 1 1 S 0.483177 2 F -0.815921 3 F -0.354527 4 O -0.546600 5 H 0.244137 6 N -0.643744 7 N -0.308028 8 N -0.411113 9 N 0.080043 10 N -0.616282 11 C 0.298322 12 C 0.446773 13 C 0.614397 14 C 0.021326 15 C 0.404779 16 C -0.261826 17 C 0.771324 18 C 0.699050 19 C -0.978214 20 C 0.081040 21 C 0.668332 22 C -0.126212 23 C -0.667929 24 C -0.151245 25 C 0.182489 26 C -0.165234 27 C 0.070365 28 C -0.096545 29 C 0.003109 30 C -0.208305 31 C 0.509925 32 H 0.067327 33 H 0.116635 34 H 0.108141 35 H -0.093974 36 H 0.076737 37 H 0.171634 38 H 0.084065 39 H 0.048455 40 H 0.053373 41 H 0.102535 42 H 0.057587 43 H -0.019379 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.483177 2 F -0.815921 3 F -0.354527 4 O -0.302463 6 N -0.643744 7 N -0.308028 8 N -0.411113 9 N 0.080043 10 N -0.616282 11 C 0.365649 12 C 0.563408 13 C 0.652605 14 C 0.021326 15 C 0.404779 16 C -0.153685 17 C 0.771324 18 C 0.605076 19 C -0.978214 20 C 0.081040 21 C 0.745069 22 C -0.126212 23 C -0.496295 24 C -0.151245 25 C 0.182489 26 C -0.081169 27 C 0.118820 28 C -0.096545 29 C 0.056482 30 C -0.105770 31 C 0.509925 Electronic spatial extent (au): = 102071.6282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3512 Y= -10.3665 Z= 8.0776 Tot= 13.1467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.7816 YY= -333.5071 ZZ= -161.6957 XY= -9.7453 XZ= 40.8849 YZ= -28.2635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.5465 YY= -107.1790 ZZ= 64.6324 XY= -9.7453 XZ= 40.8849 YZ= -28.2635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.3484 YYY= -5890.9669 ZZZ= -4975.6702 XYY= -555.9462 XXY= -1404.4852 XXZ= -1145.8507 XZZ= 96.8402 YZZ= -2188.5241 YYZ= -2017.8991 XYZ= 207.6805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7918.1647 YYYY= -83907.6179 ZZZZ= -109237.9599 XXXY= -8382.7451 XXXZ= -5448.2252 YYYX= -10591.4547 YYYZ= -38141.8786 ZZZX= -684.9930 ZZZY= -50592.1680 XXYY= -12475.3481 XXZZ= -12351.0743 YYZZ= -35016.6792 XXYZ= -8977.3602 YYXZ= -931.1399 ZZXY= 195.4464 N-N= 2.787684849918D+03 E-N=-9.681028220043D+03 KE= 1.741314060132D+03 Exact polarizability: 225.179 -65.067 525.976 18.568-291.9761157.911 Approx polarizability: 328.883-256.9151434.491 289.324********2523.791 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 --- -4.9624 -1.8707 -0.0015 0.0013 0.0017 4.9833 Low frequencies --- 12.9717 16.7973 28.7264 Diagonal vibrational polarizability: 334.4154406 213.8846745 356.6385772 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 -- 12.3145 16.6206 28.6891 Red. masses -- 5.0433 5.9991 7.8998 Frc consts -- 0.0005 0.0010 0.0038 IR Inten -- 0.8435 0.4862 3.2560 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.05 0.00 -0.01 -0.14 -0.08 0.00 2 9 0.08 0.01 -0.12 0.11 -0.07 -0.14 -0.01 -0.04 0.06 3 9 -0.05 0.01 0.00 -0.12 0.01 0.01 0.07 -0.09 0.02 4 8 -0.06 0.01 -0.00 -0.04 0.01 0.00 0.04 -0.08 -0.00 5 1 -0.06 0.02 -0.02 -0.03 -0.01 -0.02 0.04 -0.08 -0.03 6 7 0.04 -0.03 0.07 0.07 0.04 0.08 -0.03 0.25 -0.16 7 7 0.02 -0.02 0.05 0.02 0.04 0.07 0.11 0.16 0.10 8 7 -0.01 -0.01 0.05 -0.01 0.04 0.06 0.03 0.06 -0.02 9 7 -0.06 0.01 -0.00 -0.07 -0.00 -0.00 -0.02 -0.06 -0.01 10 7 0.11 -0.03 0.05 0.18 0.00 0.06 0.14 0.14 -0.02 11 6 0.05 -0.03 0.06 0.06 0.04 0.08 0.07 0.28 0.01 12 6 -0.00 -0.02 0.06 0.03 0.04 0.06 -0.06 0.11 -0.17 13 6 -0.05 -0.00 0.04 -0.05 0.03 0.05 0.04 -0.08 0.02 14 6 -0.06 0.01 -0.00 -0.06 0.01 0.00 0.04 -0.09 0.01 15 6 -0.02 0.01 -0.03 -0.04 -0.01 -0.03 0.04 -0.07 0.03 16 6 0.01 0.01 -0.06 0.02 -0.03 -0.07 0.02 -0.06 0.03 17 6 0.05 0.01 -0.09 0.05 -0.05 -0.11 0.01 -0.05 0.05 18 6 0.05 0.01 -0.09 0.02 -0.05 -0.11 0.02 -0.05 0.06 19 6 0.02 0.01 -0.06 -0.04 -0.03 -0.07 0.04 -0.06 0.05 20 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.03 0.05 -0.07 0.03 21 6 -0.08 0.01 -0.01 -0.09 0.01 -0.01 0.03 -0.09 0.01 22 6 -0.07 0.01 -0.01 -0.08 0.00 -0.01 -0.03 -0.08 0.00 23 6 -0.04 0.01 -0.00 -0.04 -0.00 -0.00 -0.17 -0.05 -0.01 24 6 -0.03 0.01 0.00 -0.05 -0.01 0.00 -0.09 -0.04 -0.01 25 6 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.06 -0.01 -0.01 26 6 0.22 0.01 0.06 -0.19 -0.02 -0.03 -0.01 0.02 0.02 27 6 0.25 0.00 0.07 -0.14 -0.02 -0.02 0.04 0.06 0.02 28 6 0.06 -0.02 0.03 0.08 -0.00 0.04 0.03 0.06 -0.02 29 6 -0.17 -0.02 -0.01 0.24 0.01 0.08 -0.03 0.03 -0.06 30 6 -0.19 -0.02 -0.02 0.19 0.01 0.06 -0.08 -0.00 -0.05 31 6 0.09 -0.03 0.04 0.13 -0.00 0.05 0.09 0.11 -0.02 32 1 0.08 -0.03 0.07 0.09 0.05 0.08 0.12 0.38 0.07 33 1 -0.03 -0.01 0.07 0.02 0.04 0.06 -0.13 0.05 -0.29 34 1 0.01 0.01 -0.06 0.05 -0.03 -0.07 0.01 -0.06 0.03 35 1 0.08 0.01 -0.13 0.04 -0.06 -0.15 0.00 -0.04 0.08 36 1 -0.09 0.01 -0.01 -0.12 0.01 -0.01 0.08 -0.09 0.02 37 1 -0.04 0.01 -0.00 -0.00 -0.01 -0.00 -0.24 -0.04 -0.01 38 1 0.39 0.02 0.08 -0.37 -0.04 -0.07 0.01 0.02 0.05 39 1 0.43 0.01 0.10 -0.27 -0.03 -0.05 0.08 0.08 0.05 40 1 -0.32 -0.04 -0.04 0.40 0.02 0.12 -0.04 0.04 -0.08 41 1 -0.36 -0.02 -0.06 0.31 0.02 0.09 -0.12 -0.03 -0.08 42 1 -0.05 -0.00 0.04 -0.07 0.04 0.05 0.05 -0.09 0.11 43 1 -0.07 0.00 0.06 -0.07 0.04 0.06 0.04 -0.15 -0.04 4 5 6 A A A Frequencies -- 32.4051 43.1700 44.3633 Red. masses -- 8.5310 6.7710 9.6979 Frc consts -- 0.0053 0.0074 0.0112 IR Inten -- 0.8879 1.4223 2.9282 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.02 -0.08 0.09 0.02 0.02 0.11 -0.13 0.02 2 9 -0.19 -0.01 0.18 -0.21 0.03 0.08 -0.01 0.18 -0.09 3 9 0.03 0.03 -0.06 0.08 -0.04 -0.14 -0.12 -0.03 0.18 4 8 0.08 0.03 -0.03 -0.10 -0.01 -0.01 -0.08 -0.05 -0.09 5 1 0.09 0.01 -0.07 -0.10 -0.00 0.03 -0.08 -0.05 -0.04 6 7 0.30 -0.08 0.14 0.05 0.04 0.02 0.17 0.00 0.07 7 7 0.01 -0.04 -0.05 0.25 0.02 0.14 -0.02 -0.01 0.03 8 7 0.10 0.01 0.03 -0.01 -0.02 0.04 -0.01 -0.02 0.03 9 7 -0.03 0.01 -0.05 -0.05 0.01 -0.02 -0.04 -0.13 -0.03 10 7 0.17 -0.02 0.01 -0.06 -0.05 0.00 -0.02 0.27 -0.16 11 6 0.14 -0.10 0.02 0.28 0.05 0.12 0.09 0.00 0.06 12 6 0.27 -0.01 0.14 -0.13 -0.01 -0.02 0.11 -0.01 0.05 13 6 0.05 0.07 -0.01 -0.07 -0.05 0.03 -0.07 -0.03 0.02 14 6 0.05 0.03 -0.03 -0.08 -0.01 -0.02 -0.08 -0.05 -0.03 15 6 0.01 0.01 -0.00 -0.05 -0.01 -0.05 -0.06 0.01 -0.00 16 6 -0.05 0.00 0.05 -0.13 0.00 0.01 -0.03 0.06 -0.07 17 6 -0.13 -0.00 0.11 -0.12 0.01 0.01 -0.04 0.12 -0.02 18 6 -0.15 -0.00 0.12 -0.01 0.01 -0.06 -0.08 0.12 0.10 19 6 -0.10 0.01 0.06 0.06 -0.00 -0.12 -0.11 0.07 0.17 20 6 -0.02 0.02 -0.00 0.04 -0.02 -0.11 -0.09 0.02 0.11 21 6 0.03 0.02 -0.03 -0.10 0.01 -0.04 -0.09 -0.11 -0.02 22 6 -0.03 0.02 -0.05 -0.04 0.02 -0.01 -0.02 -0.13 -0.02 23 6 -0.15 0.01 -0.09 0.13 0.02 0.03 0.15 -0.12 0.04 24 6 -0.09 0.01 -0.07 0.04 0.01 0.01 0.05 -0.12 0.00 25 6 -0.07 0.00 -0.06 0.04 0.01 0.01 0.04 -0.07 -0.02 26 6 -0.04 -0.01 -0.06 0.02 -0.00 -0.00 0.03 -0.01 0.03 27 6 0.01 -0.01 -0.04 -0.00 -0.01 -0.00 0.02 0.07 0.00 28 6 0.03 -0.01 -0.03 -0.00 -0.02 0.01 0.02 0.08 -0.08 29 6 -0.01 -0.01 -0.03 0.02 -0.01 0.02 0.03 0.02 -0.13 30 6 -0.06 -0.00 -0.04 0.04 0.01 0.02 0.04 -0.06 -0.10 31 6 0.10 -0.02 -0.01 -0.03 -0.03 0.00 -0.00 0.17 -0.12 32 1 0.11 -0.15 -0.01 0.47 0.08 0.18 0.10 0.01 0.06 33 1 0.37 0.02 0.21 -0.34 -0.03 -0.10 0.14 -0.01 0.05 34 1 -0.04 0.00 0.05 -0.21 0.01 0.06 -0.00 0.06 -0.15 35 1 -0.22 -0.01 0.18 -0.00 0.03 -0.06 -0.08 0.16 0.14 36 1 0.06 0.02 -0.02 -0.15 0.01 -0.06 -0.15 -0.11 0.01 37 1 -0.22 0.00 -0.11 0.23 0.02 0.05 0.24 -0.11 0.07 38 1 -0.04 -0.01 -0.07 0.01 -0.00 -0.01 0.03 -0.02 0.09 39 1 0.04 -0.02 -0.04 -0.02 -0.02 -0.01 0.01 0.11 0.04 40 1 0.01 -0.01 -0.02 0.03 -0.01 0.03 0.02 0.03 -0.19 41 1 -0.08 0.00 -0.05 0.05 0.01 0.03 0.04 -0.11 -0.14 42 1 0.00 0.09 -0.05 -0.04 -0.06 0.07 -0.09 -0.03 0.04 43 1 0.05 0.13 0.04 -0.12 -0.08 0.05 -0.09 -0.03 0.03 7 8 9 A A A Frequencies -- 58.5515 62.5006 86.3141 Red. masses -- 7.4616 8.2098 8.1735 Frc consts -- 0.0151 0.0189 0.0359 IR Inten -- 0.1000 0.9507 0.3863 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 0.02 -0.05 0.17 0.02 0.01 -0.05 -0.04 -0.09 2 9 0.07 -0.04 -0.05 0.06 -0.02 0.01 -0.03 -0.08 0.11 3 9 -0.14 0.05 0.08 -0.06 0.06 0.07 -0.01 0.11 -0.05 4 8 0.00 0.01 -0.00 0.07 0.04 0.02 0.08 0.10 0.04 5 1 0.00 0.03 -0.06 0.07 0.03 0.03 0.10 0.06 -0.02 6 7 -0.03 -0.06 -0.03 -0.18 -0.10 -0.02 -0.21 -0.05 0.12 7 7 0.25 -0.03 0.00 0.22 -0.05 -0.01 0.06 0.03 0.05 8 7 0.00 -0.03 -0.04 0.01 -0.02 -0.02 0.02 0.09 0.10 9 7 0.15 0.03 0.02 -0.10 0.00 -0.03 0.01 -0.09 0.04 10 7 -0.20 -0.04 -0.04 0.30 0.02 0.06 -0.04 0.24 -0.18 11 6 0.22 -0.06 0.01 0.10 -0.10 -0.01 -0.08 -0.05 0.06 12 6 -0.15 -0.04 -0.06 -0.22 -0.05 -0.03 -0.14 0.05 0.15 13 6 0.01 0.01 -0.04 0.05 0.05 -0.03 0.02 0.17 0.07 14 6 0.02 0.01 -0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 -0.00 0.01 0.01 0.03 0.03 0.02 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.00 -0.01 0.03 0.08 17 6 -0.00 -0.02 0.00 0.02 -0.00 0.03 0.01 -0.03 0.03 18 6 -0.14 -0.02 0.09 -0.07 -0.00 0.09 0.07 -0.03 -0.10 19 6 -0.19 0.00 0.13 -0.10 0.02 0.10 0.08 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.04 0.03 0.06 0.03 0.06 -0.05 21 6 0.08 0.01 0.00 0.04 0.03 0.00 -0.01 0.05 0.05 22 6 0.05 0.02 -0.00 0.02 0.02 -0.01 -0.01 -0.03 0.00 23 6 -0.11 0.03 -0.04 0.05 0.00 -0.02 -0.03 -0.12 -0.08 24 6 0.07 0.03 0.00 -0.09 -0.00 -0.04 0.01 -0.14 -0.01 25 6 0.12 0.03 0.02 -0.17 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.11 0.02 0.01 -0.16 -0.01 -0.06 0.04 -0.10 0.03 27 6 0.07 0.01 0.00 -0.10 -0.01 -0.04 0.04 -0.05 0.02 28 6 0.04 0.00 0.00 -0.06 -0.01 -0.03 0.04 -0.04 -0.05 29 6 0.08 0.01 0.02 -0.14 -0.01 -0.05 0.06 -0.08 -0.08 30 6 0.13 0.03 0.03 -0.19 -0.01 -0.06 0.06 -0.13 -0.05 31 6 -0.08 -0.02 -0.02 0.11 0.00 0.01 0.01 0.07 -0.10 32 1 0.38 -0.07 0.04 0.21 -0.14 -0.00 -0.09 -0.12 0.03 33 1 -0.36 -0.04 -0.09 -0.42 -0.03 -0.04 -0.21 0.09 0.19 34 1 0.15 -0.01 -0.10 0.13 0.01 -0.03 -0.04 0.02 0.15 35 1 -0.19 -0.04 0.13 -0.12 -0.02 0.12 0.11 -0.06 -0.15 36 1 0.15 0.01 0.02 -0.02 0.03 0.00 -0.03 0.05 0.11 37 1 -0.22 0.03 -0.06 0.11 -0.00 -0.01 -0.05 -0.14 -0.12 38 1 0.13 0.02 0.00 -0.17 -0.01 -0.06 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.01 -0.07 -0.01 -0.04 0.04 -0.01 0.04 40 1 0.07 0.01 0.03 -0.12 -0.01 -0.04 0.06 -0.07 -0.12 41 1 0.14 0.04 0.04 -0.22 -0.02 -0.07 0.06 -0.17 -0.08 42 1 0.01 0.02 -0.09 0.04 0.06 -0.09 -0.03 0.19 0.01 43 1 0.03 0.05 -0.03 0.07 0.10 -0.00 0.04 0.24 0.12 10 11 12 A A A Frequencies -- 104.9672 128.7641 139.3922 Red. masses -- 6.7237 7.8954 9.5569 Frc consts -- 0.0436 0.0771 0.1094 IR Inten -- 3.4017 1.5280 1.4331 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.02 0.08 -0.04 -0.07 -0.14 0.01 0.07 3 9 -0.11 0.04 0.08 0.10 0.04 -0.18 -0.18 -0.01 0.16 4 8 -0.02 0.02 0.00 -0.20 0.04 0.07 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.14 0.05 -0.05 -0.00 -0.05 6 7 0.19 -0.02 -0.05 0.06 0.05 -0.02 -0.11 0.03 0.07 7 7 0.00 -0.00 -0.16 -0.07 -0.02 0.10 0.00 0.01 0.16 8 7 -0.12 0.02 -0.16 -0.02 -0.09 0.04 0.09 -0.01 0.15 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.30 0.01 0.02 10 7 0.08 0.09 0.04 0.15 0.22 -0.05 0.18 -0.26 0.06 11 6 0.18 -0.03 -0.09 -0.02 0.06 0.06 -0.11 0.04 0.11 12 6 0.01 0.01 -0.09 0.05 -0.05 -0.03 0.01 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.05 0.00 -0.05 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.10 0.03 0.06 0.01 0.03 -0.02 0.01 -0.02 -0.04 16 6 -0.11 0.03 0.08 0.04 0.01 -0.04 0.00 -0.01 -0.04 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.17 -0.15 -0.01 0.07 0.08 -0.00 -0.09 19 6 0.12 0.01 -0.15 -0.14 0.00 0.04 0.06 -0.00 -0.07 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.04 -0.02 -0.02 -0.00 21 6 0.11 -0.01 0.07 0.06 0.09 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.09 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.03 0.00 -0.05 0.01 0.01 -0.02 24 6 0.03 -0.04 0.06 0.13 -0.01 0.04 0.17 0.03 -0.01 25 6 -0.02 -0.04 0.05 0.04 -0.07 0.04 0.08 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.09 0.02 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.05 -0.11 -0.10 0.00 -0.11 0.09 -0.12 28 6 -0.07 -0.01 0.04 -0.12 -0.10 0.00 -0.12 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.11 -0.10 0.00 -0.10 0.08 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.03 0.01 0.07 -0.11 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.06 -0.08 -0.04 0.13 0.09 -0.19 0.06 0.10 33 1 -0.04 0.03 -0.07 0.10 -0.09 -0.08 0.05 -0.02 0.09 34 1 -0.18 0.02 0.16 0.10 0.01 -0.07 -0.03 -0.01 -0.03 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.15 0.01 -0.16 36 1 0.15 -0.02 0.10 0.14 0.09 0.02 0.08 -0.03 -0.00 37 1 -0.16 -0.04 0.00 -0.05 -0.02 -0.10 -0.12 0.02 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.02 0.03 0.07 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.00 -0.15 0.10 -0.12 40 1 -0.09 -0.03 0.01 -0.14 -0.10 0.00 -0.14 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.02 -0.08 0.03 0.04 0.05 -0.12 42 1 -0.10 0.08 -0.21 0.10 -0.19 0.14 0.01 -0.05 0.17 43 1 0.03 0.12 -0.16 -0.11 -0.27 0.02 -0.08 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9425 164.8022 174.6600 Red. masses -- 8.5149 8.9309 9.3843 Frc consts -- 0.1189 0.1429 0.1687 IR Inten -- 9.8071 14.5549 2.1504 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 -0.08 -0.02 0.09 -0.01 0.01 -0.10 0.09 2 9 -0.03 -0.09 0.17 -0.18 0.13 -0.04 -0.11 -0.06 0.11 3 9 -0.17 0.05 0.24 -0.10 -0.18 0.14 -0.14 0.26 -0.06 4 8 -0.16 0.01 0.11 0.16 -0.07 -0.04 -0.04 0.02 -0.21 5 1 -0.18 0.12 0.10 0.18 -0.15 -0.16 -0.07 0.09 -0.03 6 7 0.09 0.04 -0.09 -0.09 -0.01 0.01 -0.05 0.00 -0.10 7 7 -0.06 -0.05 0.07 0.07 0.02 -0.01 0.06 -0.04 0.04 8 7 -0.03 -0.14 -0.01 0.12 0.04 0.03 0.17 -0.09 0.02 9 7 -0.14 0.08 -0.05 0.04 0.10 -0.01 -0.02 -0.06 -0.01 10 7 -0.07 0.07 -0.13 0.04 0.32 -0.05 -0.07 0.06 0.08 11 6 0.01 0.05 0.02 -0.05 -0.02 -0.02 -0.06 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.03 0.02 0.04 0.10 -0.06 -0.07 13 6 0.01 -0.19 0.02 0.05 0.06 0.00 0.10 -0.12 0.02 14 6 -0.00 0.00 0.04 0.04 -0.05 -0.06 0.05 0.00 -0.08 15 6 0.04 0.02 0.05 0.03 -0.13 -0.12 0.15 0.12 -0.14 16 6 0.06 -0.01 0.07 0.02 -0.07 -0.16 0.19 0.10 -0.15 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.04 0.05 0.01 -0.03 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.01 -0.06 0.04 -0.12 20 6 -0.00 0.02 0.08 -0.00 -0.12 -0.02 0.03 0.14 -0.11 21 6 0.02 0.10 0.00 -0.02 -0.01 -0.08 0.03 -0.09 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.07 -0.02 0.02 -0.09 0.00 23 6 0.02 0.05 -0.10 0.01 0.10 -0.01 -0.05 -0.04 0.08 24 6 -0.09 0.04 -0.07 0.04 0.10 -0.00 -0.06 -0.02 0.03 25 6 -0.05 -0.01 -0.06 0.03 0.02 0.03 -0.05 -0.00 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.02 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.02 0.01 0.01 0.09 28 6 0.10 -0.06 -0.02 -0.06 -0.18 0.11 0.02 0.01 0.12 29 6 0.08 -0.04 -0.01 -0.06 -0.11 0.16 0.00 -0.00 0.10 30 6 0.00 -0.01 -0.03 -0.02 0.00 0.13 -0.04 -0.00 0.08 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.08 -0.01 0.02 0.11 32 1 0.00 0.15 0.06 -0.11 -0.04 -0.05 -0.17 0.06 -0.03 33 1 0.10 -0.14 -0.18 0.03 0.04 0.06 0.16 -0.10 -0.10 34 1 0.06 -0.01 0.10 -0.02 -0.07 -0.20 0.27 0.10 -0.16 35 1 0.18 -0.06 -0.11 0.06 0.06 -0.01 -0.15 -0.01 -0.03 36 1 0.04 0.10 -0.04 -0.06 -0.00 -0.14 0.01 -0.09 0.00 37 1 0.08 0.04 -0.11 -0.01 0.10 -0.01 -0.08 -0.02 0.10 38 1 -0.00 -0.03 -0.11 0.05 -0.04 -0.09 -0.05 0.01 0.08 39 1 0.11 -0.07 -0.05 -0.03 -0.23 -0.04 0.03 -0.00 0.09 40 1 0.09 -0.04 0.03 -0.09 -0.13 0.24 0.02 -0.00 0.10 41 1 -0.02 0.00 -0.02 -0.02 0.07 0.19 -0.05 0.01 0.09 42 1 0.15 -0.23 0.09 -0.03 0.07 -0.01 0.18 -0.14 0.08 43 1 -0.06 -0.31 -0.03 0.05 0.11 0.05 0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 190.6437 221.5860 239.1244 Red. masses -- 7.4305 7.3122 6.9850 Frc consts -- 0.1591 0.2115 0.2353 IR Inten -- 2.6411 10.2373 4.7009 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.00 0.06 -0.10 2 9 0.03 -0.07 0.11 0.14 -0.07 -0.02 0.05 0.04 -0.12 3 9 0.01 0.06 0.04 0.02 0.09 -0.04 -0.06 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.08 0.00 -0.05 5 1 0.02 0.02 -0.10 -0.02 -0.06 0.08 0.09 -0.04 -0.01 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.02 -0.00 0.05 0.14 -0.05 0.06 8 7 -0.03 -0.00 -0.06 0.04 -0.01 0.04 0.26 -0.09 0.05 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.04 0.12 -0.14 -0.01 -0.03 0.10 11 6 0.03 -0.02 -0.05 -0.03 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.00 -0.01 -0.05 0.01 -0.00 0.03 0.15 -0.07 -0.06 13 6 0.02 0.01 -0.03 -0.02 -0.02 0.02 0.10 -0.06 0.01 14 6 0.02 0.00 0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.10 0.06 0.13 -0.14 0.00 0.10 16 6 0.08 0.01 0.02 -0.18 0.05 0.21 -0.27 0.01 0.19 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.10 0.01 0.04 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.02 0.01 -0.07 19 6 0.03 0.01 0.01 -0.00 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.02 -0.04 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.12 -0.01 -0.04 0.03 -0.11 -0.03 0.06 0.03 -0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.01 23 6 0.28 0.01 0.08 -0.03 0.09 0.09 0.07 -0.03 -0.06 24 6 0.17 0.01 0.04 0.00 0.13 -0.05 0.01 -0.05 0.01 25 6 0.20 0.01 0.05 0.02 0.14 -0.08 0.01 -0.07 0.05 26 6 0.09 0.01 0.03 0.05 0.03 -0.18 -0.01 -0.01 0.10 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.06 0.08 28 6 -0.21 -0.01 -0.04 -0.00 -0.16 -0.04 -0.03 0.07 0.04 29 6 -0.12 -0.01 -0.02 -0.02 -0.04 0.06 -0.01 0.01 -0.01 30 6 0.10 0.00 0.03 0.01 0.12 0.01 0.01 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.15 -0.05 -0.03 0.08 0.05 32 1 0.05 -0.02 -0.05 -0.05 0.01 0.03 -0.21 0.07 -0.04 33 1 -0.01 -0.00 -0.05 0.01 -0.01 0.03 0.23 -0.10 -0.10 34 1 0.11 0.02 0.02 -0.21 0.05 0.26 -0.35 0.01 0.23 35 1 -0.01 -0.03 0.06 0.10 -0.00 -0.11 0.14 0.01 -0.19 36 1 -0.11 -0.01 -0.02 0.06 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.54 0.02 0.15 -0.07 0.15 0.16 0.15 -0.06 -0.08 38 1 0.14 0.01 0.05 0.10 0.05 -0.29 -0.02 -0.02 0.16 39 1 -0.20 -0.01 -0.04 0.05 -0.21 -0.21 -0.04 0.09 0.11 40 1 -0.17 -0.01 -0.04 -0.04 -0.06 0.20 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.01 0.20 0.08 0.03 -0.09 0.00 42 1 0.02 0.01 -0.05 -0.05 -0.01 0.03 0.15 -0.07 0.02 43 1 0.05 0.01 -0.05 -0.04 -0.00 0.05 -0.01 -0.08 0.08 19 20 21 A A A Frequencies -- 272.9488 283.3954 291.9109 Red. masses -- 10.9984 6.0576 6.8159 Frc consts -- 0.4828 0.2866 0.3422 IR Inten -- 3.7084 3.6912 3.7560 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.04 0.18 -0.13 -0.02 0.03 -0.05 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.01 0.00 -0.01 -0.00 0.05 -0.02 3 9 -0.10 0.11 -0.12 0.00 -0.04 0.00 -0.04 0.13 -0.05 4 8 0.17 0.02 0.43 -0.13 0.03 0.09 0.33 -0.09 -0.06 5 1 0.19 -0.04 0.21 -0.15 0.15 -0.03 0.39 -0.33 -0.18 6 7 0.02 0.01 -0.10 -0.04 -0.02 -0.01 0.08 0.04 0.01 7 7 0.01 -0.05 0.03 0.09 0.03 -0.07 -0.17 -0.07 0.14 8 7 0.04 -0.10 -0.01 0.11 0.07 -0.01 -0.22 -0.14 0.02 9 7 -0.13 -0.00 0.04 0.06 0.00 0.02 0.09 0.02 0.01 10 7 0.10 -0.05 -0.15 -0.12 -0.02 -0.07 -0.08 0.00 0.00 11 6 -0.01 0.02 -0.02 -0.01 -0.02 -0.06 0.03 0.05 0.12 12 6 0.06 -0.07 -0.09 0.06 0.05 0.02 -0.11 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.03 14 6 0.09 0.06 0.13 -0.00 0.02 0.01 0.04 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.00 -0.01 -0.06 0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.01 -0.01 -0.00 0.02 0.00 18 6 -0.04 0.02 -0.06 -0.00 -0.01 -0.00 0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 0.00 21 6 0.04 0.07 0.12 0.06 0.01 0.04 -0.03 -0.04 -0.03 22 6 -0.06 -0.00 0.07 -0.02 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.06 0.00 0.15 0.29 0.01 0.12 0.14 0.01 0.00 24 6 -0.06 0.01 0.05 0.13 0.02 0.05 0.10 0.01 0.01 25 6 0.05 0.00 0.01 -0.10 0.01 -0.03 -0.05 -0.00 -0.02 26 6 0.09 -0.04 -0.04 -0.18 -0.02 -0.07 -0.11 -0.00 -0.02 27 6 0.01 -0.06 -0.08 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.04 -0.06 -0.15 0.20 -0.01 0.02 0.11 0.01 0.04 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.09 0.01 -0.05 -0.18 -0.00 -0.06 -0.11 -0.01 -0.02 31 6 -0.02 -0.07 -0.17 0.19 -0.01 0.01 0.10 0.01 0.05 32 1 -0.04 0.09 -0.00 -0.07 -0.07 -0.09 0.12 0.15 0.19 33 1 0.10 -0.11 -0.15 0.08 0.07 0.06 -0.14 -0.15 -0.14 34 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.00 -0.06 0.00 -0.01 -0.01 0.01 0.01 -0.03 36 1 -0.00 0.07 0.17 0.18 0.00 0.10 -0.03 -0.03 -0.09 37 1 -0.06 0.03 0.19 0.49 0.03 0.18 0.21 0.01 0.00 38 1 0.14 -0.03 -0.06 -0.31 -0.03 -0.11 -0.19 -0.01 -0.04 39 1 -0.01 -0.03 -0.05 0.02 -0.02 -0.02 -0.00 -0.00 -0.00 40 1 0.01 -0.02 -0.05 -0.00 -0.01 0.01 -0.02 0.00 0.00 41 1 0.14 -0.03 -0.07 -0.28 -0.01 -0.08 -0.17 -0.00 -0.03 42 1 0.16 -0.02 -0.08 -0.00 0.02 0.03 0.02 -0.02 -0.11 43 1 0.10 -0.00 0.02 0.02 0.02 -0.02 0.02 0.02 0.04 22 23 24 A A A Frequencies -- 311.7837 343.2061 357.5155 Red. masses -- 10.5527 8.0963 4.6018 Frc consts -- 0.6044 0.5619 0.3466 IR Inten -- 5.2146 24.2308 14.5610 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.07 -0.05 -0.03 -0.00 0.01 2 9 -0.02 0.06 -0.04 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.01 -0.11 -0.01 4 8 -0.04 0.04 0.35 -0.11 -0.26 0.03 -0.01 0.11 -0.17 5 1 -0.04 0.14 -0.06 -0.13 -0.18 0.07 -0.03 0.18 -0.04 6 7 0.01 0.01 0.02 -0.03 -0.02 0.10 0.02 0.01 0.07 7 7 -0.03 0.00 0.02 0.02 0.09 -0.09 -0.08 0.01 0.05 8 7 -0.04 -0.00 0.01 -0.00 0.15 -0.02 -0.10 -0.00 0.01 9 7 0.02 -0.13 -0.19 -0.06 0.04 -0.01 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.01 0.02 0.03 -0.00 -0.00 11 6 0.00 0.01 0.03 0.01 -0.04 -0.02 0.01 0.01 0.07 12 6 -0.02 -0.00 0.01 -0.04 0.12 0.10 -0.08 0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.09 0.01 0.06 -0.02 0.02 14 6 0.04 0.06 0.04 0.01 -0.26 0.02 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.01 16 6 -0.02 -0.02 0.02 0.02 -0.06 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.05 0.01 0.00 -0.03 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.02 0.01 -0.03 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 -0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 0.00 21 6 0.10 0.04 0.00 0.17 -0.12 -0.01 0.34 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.03 0.02 -0.04 0.08 0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.10 -0.00 -0.03 0.00 -0.02 0.00 -0.00 26 6 0.03 0.16 -0.09 0.01 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 -0.00 -0.03 -0.01 -0.02 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.01 0.15 0.09 0.02 -0.03 0.00 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.05 -0.01 -0.02 32 1 0.02 0.02 0.03 0.04 -0.14 -0.06 0.07 0.02 0.08 33 1 -0.02 -0.00 0.01 -0.07 0.18 0.21 -0.11 0.01 0.04 34 1 -0.03 -0.02 0.02 0.02 -0.06 0.04 0.06 -0.02 -0.05 35 1 0.02 -0.03 -0.04 0.06 -0.05 0.03 0.04 -0.04 -0.09 36 1 0.12 0.02 0.16 0.41 -0.10 -0.13 0.68 -0.01 0.21 37 1 0.10 -0.05 -0.09 0.10 0.02 -0.04 0.24 0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.05 0.00 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.04 0.29 0.20 0.04 -0.04 -0.00 0.07 0.01 0.01 42 1 0.06 -0.00 -0.00 -0.20 -0.07 0.19 0.18 -0.06 0.07 43 1 0.03 -0.01 -0.00 0.09 -0.10 -0.09 0.03 -0.12 -0.05 25 26 27 A A A Frequencies -- 375.0974 392.8188 400.0559 Red. masses -- 7.7151 3.1662 3.0269 Frc consts -- 0.6396 0.2879 0.2854 IR Inten -- 2.9063 23.1035 1.6341 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.01 2 9 0.07 -0.01 -0.18 -0.06 0.10 -0.06 0.05 -0.11 0.05 3 9 -0.08 0.03 0.18 0.03 0.07 0.01 0.01 -0.02 0.01 4 8 -0.00 0.03 -0.01 -0.08 0.07 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.07 0.03 -0.10 0.11 0.20 -0.01 -0.11 -0.14 6 7 0.01 -0.00 0.02 0.00 0.02 -0.06 -0.01 0.02 -0.02 7 7 -0.03 0.01 -0.01 0.00 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.04 0.02 -0.01 0.03 -0.09 0.03 0.03 -0.05 0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 11 6 0.01 -0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.03 0.01 0.01 0.04 -0.07 -0.05 0.02 -0.04 -0.01 13 6 0.04 -0.03 0.02 -0.06 0.16 -0.05 -0.09 0.11 -0.06 14 6 0.03 0.02 0.00 -0.02 0.04 0.00 -0.03 -0.09 -0.01 15 6 0.11 0.03 -0.11 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.10 0.00 0.07 0.05 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.23 -0.03 0.13 0.04 -0.11 0.02 -0.04 0.10 -0.03 18 6 -0.25 -0.04 0.22 0.04 -0.12 0.08 -0.06 0.11 -0.02 19 6 0.25 -0.06 -0.23 0.05 -0.09 0.01 0.03 0.04 -0.02 20 6 0.28 -0.00 -0.20 0.04 -0.02 0.05 0.02 0.00 -0.03 21 6 0.05 0.01 0.01 -0.01 0.02 0.01 0.13 -0.05 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 0.03 0.02 -0.00 24 6 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 0.00 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 30 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.03 -0.01 0.01 -0.06 0.10 0.05 -0.05 0.07 0.04 33 1 -0.04 0.02 0.02 0.06 -0.11 -0.11 0.04 -0.06 -0.05 34 1 -0.09 0.00 0.11 0.14 -0.10 0.06 -0.04 0.09 -0.14 35 1 -0.42 0.02 0.43 -0.01 -0.14 0.11 -0.06 0.17 0.03 36 1 0.06 0.01 0.02 -0.01 0.02 0.03 0.31 -0.05 0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.00 0.10 0.02 0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.02 39 1 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.06 0.01 0.03 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.07 -0.02 0.01 42 1 0.11 -0.05 0.09 -0.31 0.27 -0.41 -0.40 0.23 -0.36 43 1 0.02 -0.12 -0.04 0.09 0.53 0.15 0.10 0.49 0.11 28 29 30 A A A Frequencies -- 407.4786 444.8575 449.2220 Red. masses -- 2.9436 8.2154 7.5298 Frc consts -- 0.2880 0.9579 0.8953 IR Inten -- 0.0214 192.3107 130.8323 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.06 -0.08 0.00 -0.06 0.06 2 9 -0.00 0.01 -0.00 -0.14 -0.16 -0.12 -0.14 -0.14 -0.13 3 9 -0.00 0.00 -0.00 0.17 0.09 0.12 0.17 0.08 0.14 4 8 0.00 0.01 -0.01 0.08 -0.02 -0.03 0.01 0.03 0.08 5 1 0.00 0.00 0.01 0.11 -0.16 -0.02 -0.00 0.02 0.43 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.01 0.03 7 7 0.00 0.00 -0.00 0.04 0.00 -0.03 -0.03 0.00 0.02 8 7 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.11 0.17 0.00 0.09 -0.17 10 7 0.00 0.00 -0.00 0.04 0.03 -0.06 -0.06 -0.02 0.06 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.01 0.03 12 6 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.02 13 6 0.00 -0.01 0.00 -0.03 -0.05 0.03 0.02 0.00 -0.02 14 6 -0.00 0.01 -0.00 -0.06 -0.01 0.07 0.03 0.03 -0.04 15 6 0.00 0.00 0.00 -0.09 0.06 0.07 0.00 0.07 -0.04 16 6 0.00 -0.01 0.01 -0.00 0.13 -0.12 -0.08 0.09 -0.03 17 6 0.00 -0.01 0.00 -0.10 -0.01 -0.19 -0.09 -0.05 -0.17 18 6 0.00 -0.01 0.00 -0.05 0.01 -0.04 0.04 -0.03 -0.07 19 6 -0.00 -0.00 0.00 0.04 -0.16 0.03 -0.06 -0.11 0.13 20 6 -0.00 0.00 0.00 0.05 0.06 0.18 0.07 0.08 0.15 21 6 -0.02 0.00 -0.00 -0.04 -0.00 0.11 0.05 0.03 -0.09 22 6 0.01 0.00 0.00 -0.01 0.01 0.13 -0.01 -0.00 -0.13 23 6 -0.01 -0.00 -0.00 0.04 -0.15 0.01 -0.06 0.14 -0.00 24 6 -0.00 -0.00 0.00 -0.03 -0.15 0.10 0.05 0.12 -0.09 25 6 0.01 0.00 0.00 -0.06 0.13 -0.02 0.11 -0.11 0.01 26 6 -0.20 -0.01 -0.05 0.02 0.11 -0.07 -0.01 -0.09 0.05 27 6 0.20 0.02 0.05 0.04 0.01 -0.05 -0.07 -0.01 0.03 28 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.03 0.03 0.03 29 6 -0.20 -0.02 -0.05 0.02 0.08 0.06 -0.05 -0.08 -0.06 30 6 0.21 0.02 0.05 -0.01 0.17 0.01 0.02 -0.15 -0.01 31 6 -0.00 -0.00 -0.00 -0.05 -0.14 -0.01 0.09 0.13 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.01 0.01 0.03 33 1 -0.00 0.00 0.00 0.05 0.02 0.00 -0.04 0.00 0.02 34 1 0.00 -0.01 0.01 0.08 0.12 -0.08 -0.06 0.08 0.13 35 1 0.00 -0.01 -0.00 -0.01 0.21 0.06 0.14 0.13 -0.06 36 1 -0.04 0.00 -0.00 -0.04 -0.00 0.10 0.08 0.02 -0.04 37 1 0.02 -0.01 -0.00 0.10 -0.25 -0.12 -0.14 0.22 0.10 38 1 -0.46 -0.03 -0.11 0.07 0.13 -0.17 -0.09 -0.11 0.13 39 1 0.42 0.03 0.10 0.09 -0.03 -0.08 -0.16 0.01 0.03 40 1 -0.45 -0.03 -0.10 0.04 0.07 0.18 -0.12 -0.07 -0.18 41 1 0.42 0.04 0.10 0.00 0.21 0.04 -0.04 -0.18 -0.05 42 1 0.03 -0.02 0.02 0.08 -0.09 0.15 0.05 -0.01 -0.00 43 1 -0.01 -0.03 -0.01 -0.11 -0.18 -0.03 -0.02 -0.03 -0.01 31 32 33 A A A Frequencies -- 460.0626 483.1521 497.6796 Red. masses -- 5.4785 5.0661 1.1738 Frc consts -- 0.6832 0.6968 0.1713 IR Inten -- 0.5292 16.1370 28.3707 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.02 -0.02 -0.00 0.02 -0.01 -0.01 0.01 -0.01 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.03 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.06 0.01 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.01 0.11 -0.10 0.11 0.27 -0.01 -0.11 0.97 6 7 -0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 7 7 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 9 7 -0.10 -0.04 0.03 -0.02 -0.05 0.06 0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.00 -0.03 0.00 0.01 0.02 11 6 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.05 0.05 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.04 0.06 -0.02 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.04 0.23 -0.05 -0.20 -0.02 0.01 0.00 16 6 0.03 0.02 -0.03 -0.16 0.02 0.11 0.02 0.01 -0.01 17 6 0.01 0.03 -0.00 -0.01 0.03 -0.01 0.04 0.01 -0.02 18 6 -0.05 0.03 0.00 0.09 0.03 -0.11 -0.03 0.02 0.00 19 6 0.03 0.01 -0.06 -0.22 -0.04 0.22 0.00 0.00 -0.03 20 6 -0.03 -0.01 -0.02 0.18 -0.06 -0.14 -0.01 0.01 -0.02 21 6 0.08 -0.02 0.06 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 -0.00 0.02 -0.00 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.05 -0.05 -0.00 -0.07 0.01 0.01 -0.01 0.00 24 6 0.07 -0.05 0.05 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.29 0.06 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.00 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.18 -0.01 -0.06 -0.01 0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.19 0.01 -0.03 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.06 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.30 -0.02 0.07 0.02 -0.05 -0.00 -0.02 -0.00 0.02 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.01 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.01 0.01 0.01 34 1 0.05 0.02 -0.07 -0.46 0.02 0.28 -0.01 0.01 0.10 35 1 -0.10 0.03 0.05 0.22 0.06 -0.22 -0.09 0.00 0.06 36 1 0.19 -0.02 0.07 -0.05 0.01 -0.03 -0.01 0.01 -0.03 37 1 -0.23 -0.09 -0.11 0.01 -0.11 -0.04 0.03 -0.02 -0.00 38 1 -0.13 0.03 -0.09 0.00 0.04 -0.04 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.13 -0.02 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.05 -0.04 0.03 0.05 0.03 -0.00 -0.01 41 1 -0.16 0.05 -0.03 -0.01 0.06 0.01 0.00 0.00 -0.00 42 1 -0.05 0.02 -0.03 -0.09 0.11 -0.14 -0.03 -0.01 0.01 43 1 0.05 0.05 0.00 0.18 0.22 0.04 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.2893 540.8497 555.1190 Red. masses -- 6.3689 7.1646 6.3082 Frc consts -- 1.0752 1.2348 1.1453 IR Inten -- 685.1836 75.8641 9.4695 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.05 -0.02 0.14 0.12 -0.07 -0.03 -0.01 2 9 -0.06 0.04 -0.06 -0.03 0.02 -0.03 0.02 -0.01 0.03 3 9 0.09 -0.05 0.10 0.04 -0.03 0.05 -0.02 0.04 -0.01 4 8 0.05 -0.10 0.07 0.01 -0.05 0.03 0.07 0.03 -0.02 5 1 0.08 -0.26 0.07 0.04 -0.08 -0.43 0.11 -0.17 -0.07 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.01 0.00 -0.00 0.04 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.00 -0.01 0.01 0.00 -0.05 0.04 -0.14 0.00 -0.03 10 7 0.03 -0.05 -0.12 -0.07 0.11 0.22 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.04 -0.01 -0.01 -0.16 -0.04 -0.02 14 6 -0.08 -0.04 -0.06 -0.04 -0.02 -0.02 -0.14 0.06 -0.05 15 6 -0.00 0.17 -0.09 0.01 0.08 -0.05 -0.05 -0.03 -0.03 16 6 0.04 -0.06 0.08 0.02 -0.03 0.05 -0.02 -0.05 -0.02 17 6 0.05 -0.15 0.02 0.02 -0.07 0.02 0.05 -0.00 -0.01 18 6 0.04 -0.15 0.03 0.02 -0.08 0.01 0.04 -0.00 0.05 19 6 -0.14 0.30 -0.05 -0.08 0.14 -0.02 0.01 -0.00 0.07 20 6 -0.01 0.23 -0.12 0.00 0.11 -0.07 0.08 -0.04 -0.04 21 6 0.05 -0.08 -0.02 0.02 -0.04 0.00 0.01 0.08 0.01 22 6 -0.02 -0.03 -0.01 -0.04 -0.00 0.02 0.37 0.04 0.09 23 6 0.00 0.02 -0.04 -0.02 -0.12 0.05 0.11 -0.00 0.03 24 6 -0.03 0.03 0.04 0.01 -0.11 -0.05 -0.16 -0.00 -0.04 25 6 -0.02 0.04 0.10 0.05 -0.06 -0.19 -0.04 -0.01 -0.02 26 6 -0.02 -0.01 0.10 0.05 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.02 0.09 0.03 0.05 -0.19 -0.09 -0.01 -0.03 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.13 -0.01 -0.03 29 6 -0.02 0.06 0.05 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.02 0.06 0.07 0.05 -0.10 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.11 -0.04 -0.02 0.25 0.26 0.04 0.07 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.04 0.01 0.02 0.02 0.00 0.00 0.08 0.01 0.01 34 1 0.14 -0.07 0.31 0.07 -0.03 0.11 -0.11 -0.04 0.03 35 1 -0.01 -0.40 -0.11 0.01 -0.20 -0.07 0.02 0.01 0.08 36 1 0.25 -0.08 0.00 0.14 -0.05 0.03 -0.20 0.09 -0.03 37 1 0.07 0.00 -0.04 0.01 -0.16 -0.00 0.25 0.01 0.08 38 1 -0.01 -0.00 0.06 0.04 0.01 -0.13 0.29 0.02 0.06 39 1 -0.05 0.05 0.14 0.07 -0.07 -0.29 0.02 -0.01 -0.01 40 1 -0.05 0.05 0.13 0.06 -0.07 -0.27 0.04 -0.01 -0.00 41 1 -0.02 0.04 0.05 0.04 -0.06 -0.11 0.28 0.02 0.06 42 1 -0.14 -0.03 0.01 -0.06 -0.00 -0.00 -0.01 -0.09 0.12 43 1 -0.13 -0.04 -0.01 -0.04 0.00 -0.00 -0.33 -0.19 -0.02 37 38 39 A A A Frequencies -- 564.5741 568.0020 579.6127 Red. masses -- 3.7457 7.1001 3.7273 Frc consts -- 0.7034 1.3496 0.7378 IR Inten -- 37.9379 2.5962 70.3244 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.01 -0.00 0.05 -0.01 0.02 0.01 -0.01 2 9 -0.01 -0.00 0.05 -0.00 0.01 -0.01 -0.03 0.01 0.01 3 9 -0.04 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 4 8 0.06 0.04 -0.02 -0.02 -0.01 -0.00 -0.03 -0.01 0.00 5 1 0.10 -0.13 -0.26 -0.02 0.03 0.01 -0.05 0.09 -0.07 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.03 0.02 0.01 0.01 -0.04 0.02 0.11 0.01 0.01 10 7 0.03 -0.01 0.03 -0.02 -0.13 0.07 -0.07 0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 13 6 -0.13 -0.03 -0.01 0.03 0.01 0.02 0.08 0.02 0.02 14 6 -0.10 0.05 0.01 0.02 -0.02 0.03 0.06 -0.02 0.04 15 6 -0.08 -0.03 0.04 0.02 0.02 0.01 -0.01 0.02 0.07 16 6 -0.07 -0.02 0.02 0.01 0.02 0.01 -0.02 0.04 0.05 17 6 0.21 0.00 -0.17 -0.01 -0.00 0.01 0.12 -0.00 -0.11 18 6 -0.01 0.01 0.06 -0.02 -0.01 -0.03 -0.06 -0.00 -0.01 19 6 -0.02 -0.03 0.07 -0.02 -0.00 -0.02 -0.02 -0.03 -0.04 20 6 0.15 -0.05 -0.11 -0.01 0.02 -0.00 0.01 0.01 -0.02 21 6 0.06 0.06 0.06 -0.02 -0.04 0.02 -0.03 -0.05 -0.00 22 6 -0.13 0.02 -0.02 -0.00 -0.04 0.02 -0.16 -0.03 -0.03 23 6 -0.04 0.02 -0.01 0.01 -0.04 0.02 0.00 0.03 0.00 24 6 0.04 0.02 0.00 -0.01 -0.03 0.01 0.02 0.01 -0.00 25 6 0.04 0.01 -0.01 -0.01 0.12 -0.07 -0.16 -0.02 -0.03 26 6 -0.03 0.00 -0.02 0.02 0.11 -0.05 0.03 -0.01 0.02 27 6 0.02 -0.02 0.00 -0.01 -0.21 0.08 -0.01 0.01 -0.00 28 6 0.06 -0.01 0.02 -0.03 -0.16 0.06 -0.21 -0.00 -0.06 29 6 0.02 -0.03 0.00 0.00 -0.24 0.04 -0.01 0.02 -0.00 30 6 -0.03 -0.01 -0.02 0.02 0.10 -0.06 0.05 -0.01 0.02 31 6 -0.10 0.05 -0.03 0.04 0.53 -0.16 0.22 -0.02 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 0.09 0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.35 -0.01 0.18 0.04 0.02 0.01 -0.14 0.04 0.13 35 1 -0.30 0.01 0.36 -0.00 -0.02 -0.05 -0.25 -0.02 0.18 36 1 0.32 0.05 0.14 -0.07 -0.04 0.03 0.07 -0.05 0.03 37 1 -0.05 0.04 0.01 0.01 -0.08 -0.04 -0.05 0.03 -0.00 38 1 -0.12 -0.00 -0.06 0.11 0.14 -0.24 0.39 0.02 0.12 39 1 -0.05 -0.04 -0.03 0.07 -0.36 -0.03 0.33 0.06 0.09 40 1 -0.05 -0.03 -0.01 0.00 -0.27 0.23 0.31 0.05 0.06 41 1 -0.13 0.00 -0.03 0.02 0.26 0.08 0.39 0.00 0.09 42 1 0.00 -0.08 0.10 -0.01 0.03 -0.02 0.03 0.04 -0.04 43 1 -0.26 -0.16 -0.02 0.08 0.05 0.01 0.15 0.08 0.02 40 41 42 A A A Frequencies -- 590.3018 599.8323 630.6996 Red. masses -- 4.0111 7.7996 8.5990 Frc consts -- 0.8235 1.6534 2.0153 IR Inten -- 129.2058 22.9167 965.3947 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.02 -0.02 0.14 0.08 0.01 -0.16 -0.04 2 9 -0.04 0.03 0.00 -0.02 -0.10 0.00 -0.10 -0.16 -0.10 3 9 0.01 -0.05 0.03 -0.04 0.07 -0.06 -0.04 0.03 -0.06 4 8 -0.06 -0.03 0.01 -0.02 0.05 0.07 -0.05 -0.08 -0.06 5 1 -0.08 0.14 -0.23 -0.04 0.14 0.08 -0.09 0.07 0.12 6 7 0.02 0.00 0.01 0.01 0.02 0.06 0.05 -0.00 -0.01 7 7 -0.04 -0.00 -0.00 -0.07 0.01 0.04 -0.08 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.01 0.06 0.01 0.02 9 7 -0.09 -0.01 -0.06 0.03 -0.20 -0.08 -0.06 0.16 0.16 10 7 0.03 0.00 -0.00 0.02 -0.02 -0.07 -0.02 0.01 0.06 11 6 0.01 0.00 0.01 0.00 0.02 0.06 0.03 -0.01 -0.02 12 6 -0.03 -0.00 -0.01 -0.06 -0.01 0.03 -0.08 0.00 -0.04 13 6 0.12 0.03 0.02 0.08 -0.01 -0.09 0.17 0.03 0.09 14 6 0.09 -0.04 0.04 0.07 0.04 -0.20 0.08 -0.07 0.08 15 6 -0.01 0.04 0.11 -0.09 -0.07 -0.08 -0.02 -0.05 -0.02 16 6 -0.03 0.07 0.09 -0.13 -0.11 -0.06 -0.07 -0.09 -0.04 17 6 0.18 -0.01 -0.16 0.09 -0.02 -0.12 0.02 -0.04 -0.10 18 6 -0.10 -0.02 -0.02 0.10 0.05 0.20 0.13 0.05 0.20 19 6 -0.04 -0.03 -0.07 0.18 0.16 0.06 0.12 0.37 0.06 20 6 0.00 0.04 -0.03 -0.07 -0.02 0.09 -0.06 0.02 -0.01 21 6 -0.06 -0.08 -0.02 0.07 0.02 -0.21 -0.05 0.04 0.09 22 6 0.24 -0.07 0.06 0.02 -0.05 -0.16 0.00 0.18 0.17 23 6 0.03 0.02 0.01 -0.02 -0.14 0.07 0.02 0.03 -0.08 24 6 -0.04 0.01 -0.01 -0.00 -0.12 0.02 -0.00 0.05 0.03 25 6 0.07 -0.00 0.02 -0.01 0.03 0.03 0.01 -0.01 -0.02 26 6 -0.00 -0.01 0.01 -0.02 0.05 0.07 0.02 -0.03 -0.09 27 6 -0.01 0.01 0.00 -0.02 -0.01 0.09 0.02 -0.01 -0.09 28 6 0.09 0.01 0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.00 -0.01 0.01 0.03 0.01 -0.01 -0.02 30 6 -0.01 -0.01 0.01 -0.01 0.05 0.01 0.01 -0.01 -0.02 31 6 -0.07 -0.03 -0.02 0.02 -0.04 -0.05 -0.02 0.07 0.03 32 1 0.02 0.01 0.01 0.03 0.01 0.06 0.04 -0.00 -0.01 33 1 -0.08 -0.01 -0.02 -0.14 0.00 0.04 -0.23 -0.01 -0.09 34 1 -0.17 0.07 0.21 -0.24 -0.11 -0.02 -0.15 -0.10 0.03 35 1 -0.37 -0.08 0.22 -0.06 0.10 0.40 0.08 0.07 0.24 36 1 -0.42 -0.08 -0.09 0.12 0.02 -0.15 -0.09 0.07 -0.10 37 1 0.03 0.02 0.00 0.03 -0.24 -0.05 -0.02 0.09 -0.01 38 1 -0.17 -0.03 -0.02 -0.01 0.06 0.04 0.03 -0.03 -0.10 39 1 -0.18 0.01 -0.03 -0.02 0.01 0.10 0.03 -0.04 -0.12 40 1 -0.16 0.00 -0.04 -0.02 0.00 0.10 0.01 -0.01 -0.05 41 1 -0.15 -0.03 -0.04 -0.00 0.07 0.02 0.00 -0.00 -0.01 42 1 0.02 0.06 -0.07 0.14 -0.03 -0.05 0.01 0.09 -0.03 43 1 0.22 0.13 0.02 -0.02 -0.07 -0.07 0.33 0.18 0.10 43 44 45 A A A Frequencies -- 649.2010 659.4205 660.4748 Red. masses -- 6.4809 4.3428 6.5508 Frc consts -- 1.6093 1.1126 1.6837 IR Inten -- 286.9366 67.5289 42.9618 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.13 0.04 0.00 0.01 0.01 -0.01 -0.03 0.03 2 9 0.03 0.07 0.04 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.06 -0.02 0.06 0.02 0.01 0.02 0.02 -0.01 0.02 4 8 -0.01 -0.10 -0.01 0.02 0.00 0.01 -0.01 -0.03 -0.00 5 1 -0.00 -0.07 -0.29 0.04 -0.10 0.02 -0.01 0.03 -0.12 6 7 0.02 0.01 0.04 0.14 -0.01 -0.00 -0.07 0.01 0.02 7 7 -0.05 0.01 0.01 -0.18 -0.02 -0.08 0.07 0.02 0.05 8 7 0.06 0.00 0.00 0.28 0.02 0.09 -0.12 -0.01 -0.05 9 7 -0.04 0.03 0.08 0.04 -0.02 0.00 -0.03 -0.04 0.04 10 7 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.04 0.01 11 6 0.00 0.01 0.03 0.03 -0.01 -0.03 -0.02 0.01 0.03 12 6 -0.05 0.00 0.02 -0.20 -0.00 -0.08 0.08 0.00 0.05 13 6 -0.00 -0.03 -0.07 -0.04 0.02 0.07 0.01 -0.03 -0.09 14 6 0.04 -0.06 -0.09 -0.07 0.02 -0.03 0.05 -0.02 -0.05 15 6 0.06 0.02 -0.03 -0.03 0.01 -0.00 0.05 0.00 -0.03 16 6 -0.01 0.04 0.06 0.01 -0.00 -0.01 -0.02 0.02 0.03 17 6 0.06 -0.00 -0.02 -0.00 0.01 0.02 0.04 -0.00 -0.02 18 6 -0.10 -0.04 -0.06 -0.02 -0.02 -0.03 -0.04 -0.01 -0.01 19 6 -0.02 -0.11 -0.11 -0.02 -0.07 -0.01 0.01 -0.04 -0.05 20 6 -0.09 0.04 0.07 0.02 -0.00 -0.01 -0.07 0.02 0.06 21 6 0.03 0.26 -0.15 0.01 0.01 -0.00 0.01 0.10 -0.08 22 6 0.00 0.32 -0.04 -0.02 -0.01 -0.02 0.01 0.12 -0.02 23 6 -0.01 -0.09 0.02 0.00 -0.02 0.01 -0.00 -0.09 0.01 24 6 0.03 -0.08 0.03 -0.06 -0.01 -0.02 0.04 -0.06 0.02 25 6 -0.00 0.05 -0.02 0.01 -0.02 0.01 -0.00 -0.06 0.02 26 6 -0.03 0.13 0.06 0.04 -0.07 -0.05 0.05 -0.22 -0.17 27 6 -0.02 -0.02 0.11 0.01 0.01 -0.08 0.07 0.03 -0.25 28 6 -0.01 -0.04 0.01 0.02 0.02 -0.00 -0.01 0.06 -0.02 29 6 0.03 -0.09 -0.06 -0.03 0.06 0.06 -0.05 0.19 0.19 30 6 0.02 0.06 -0.13 -0.01 -0.02 0.10 -0.07 -0.05 0.28 31 6 0.00 -0.08 0.02 -0.00 0.06 -0.03 0.00 0.20 -0.08 32 1 0.01 -0.00 0.02 -0.00 -0.00 -0.03 0.00 0.00 0.03 33 1 -0.17 0.01 0.01 -0.71 -0.03 -0.23 0.29 0.02 0.13 34 1 -0.04 0.05 0.07 0.02 0.00 -0.01 -0.06 0.02 0.05 35 1 -0.19 -0.10 -0.01 -0.01 -0.02 -0.05 -0.09 -0.03 0.02 36 1 0.15 0.30 -0.41 0.15 0.00 0.05 0.01 0.12 -0.19 37 1 -0.10 -0.07 0.03 0.15 -0.03 0.02 -0.10 -0.13 -0.06 38 1 -0.00 0.14 0.01 -0.01 -0.08 -0.03 0.06 -0.22 -0.10 39 1 0.01 -0.06 0.08 -0.05 0.02 -0.08 0.08 0.07 -0.22 40 1 0.03 -0.09 -0.01 -0.08 0.06 0.03 -0.02 0.20 0.15 41 1 0.03 0.10 -0.09 -0.04 -0.04 0.08 -0.05 -0.08 0.26 42 1 -0.10 -0.00 -0.10 -0.04 0.01 0.14 -0.01 -0.02 -0.12 43 1 0.03 0.06 -0.02 -0.17 -0.00 0.15 0.07 0.01 -0.10 46 47 48 A A A Frequencies -- 672.2295 691.2765 697.2990 Red. masses -- 3.4795 3.5200 5.7766 Frc consts -- 0.9264 0.9911 1.6549 IR Inten -- 5.9219 35.7840 32.9892 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.02 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.05 -0.01 5 1 0.01 -0.01 -0.04 -0.00 0.01 0.00 -0.05 0.05 0.04 6 7 0.03 0.00 0.01 0.25 0.01 0.07 0.00 0.01 0.04 7 7 -0.03 0.00 -0.00 0.22 0.01 0.06 0.00 0.02 0.03 8 7 0.05 0.00 0.01 -0.07 -0.00 -0.02 -0.01 -0.01 -0.03 9 7 -0.19 -0.02 -0.06 0.00 0.00 0.00 0.06 -0.02 0.00 10 7 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.00 0.00 -0.26 -0.01 -0.06 -0.02 0.01 0.03 12 6 -0.04 -0.00 -0.01 -0.11 -0.00 -0.02 -0.01 -0.01 0.03 13 6 -0.03 -0.01 -0.02 -0.00 -0.01 -0.01 0.11 -0.01 -0.09 14 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.07 -0.03 -0.00 15 6 -0.05 0.00 0.04 0.02 -0.00 -0.01 -0.26 0.01 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.09 0.02 -0.04 17 6 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.09 -0.00 0.07 18 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.08 0.02 -0.07 19 6 -0.02 0.02 0.02 0.01 0.00 -0.00 -0.11 0.05 0.10 20 6 0.05 -0.00 -0.05 -0.01 0.00 0.01 0.25 -0.03 -0.24 21 6 0.05 0.00 0.02 -0.00 -0.00 0.00 -0.02 0.09 -0.09 22 6 0.08 -0.01 0.01 -0.00 -0.00 0.00 -0.02 0.09 -0.06 23 6 -0.04 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.05 0.01 24 6 0.32 0.01 0.08 -0.00 0.00 -0.00 -0.07 -0.04 -0.03 25 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 -0.10 -0.01 -0.02 0.00 -0.00 0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.10 -0.01 -0.02 0.00 -0.00 0.00 0.03 0.00 0.01 29 6 0.06 0.01 0.02 -0.00 -0.00 -0.00 -0.03 0.01 0.02 30 6 -0.08 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.00 0.03 31 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.02 -0.00 -0.00 -0.79 -0.03 -0.20 -0.05 0.00 0.02 33 1 -0.13 -0.00 -0.03 -0.35 -0.00 -0.07 -0.02 0.01 0.06 34 1 0.08 -0.01 -0.06 -0.02 0.00 0.02 0.52 0.01 -0.33 35 1 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.02 -0.00 36 1 -0.16 0.00 -0.02 -0.01 -0.00 0.00 -0.13 0.11 -0.24 37 1 -0.67 -0.02 -0.17 0.01 0.00 0.00 0.13 -0.06 0.02 38 1 0.10 0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.00 0.01 39 1 0.33 0.03 0.08 -0.00 -0.00 -0.00 -0.09 0.00 -0.02 40 1 0.31 0.03 0.08 -0.00 -0.00 -0.00 -0.09 0.00 0.01 41 1 0.08 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.04 42 1 -0.02 -0.01 0.01 -0.00 -0.01 -0.04 0.10 -0.01 -0.12 43 1 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.15 0.01 -0.09 49 50 51 A A A Frequencies -- 740.7827 744.1547 762.2570 Red. masses -- 6.2039 3.0891 6.6165 Frc consts -- 2.0058 1.0079 2.2651 IR Inten -- 110.9963 5.5410 32.1282 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.07 -0.00 0.01 0.01 0.00 -0.01 -0.02 2 9 -0.07 -0.04 -0.08 -0.01 -0.01 -0.01 -0.09 -0.05 -0.11 3 9 -0.06 -0.06 -0.06 -0.01 -0.01 -0.01 -0.17 -0.15 -0.16 4 8 -0.00 -0.08 -0.07 0.00 -0.01 -0.01 0.03 0.03 0.03 5 1 0.01 -0.13 -0.09 0.00 -0.02 -0.01 0.04 -0.05 -0.04 6 7 0.02 -0.03 -0.10 0.00 -0.00 -0.01 -0.02 0.02 0.07 7 7 0.04 -0.03 -0.07 0.00 -0.00 -0.01 -0.04 0.03 0.03 8 7 -0.08 0.02 0.07 -0.00 0.00 0.01 0.11 -0.01 -0.03 9 7 0.03 -0.11 -0.14 -0.02 -0.02 -0.03 0.01 0.02 0.04 10 7 0.01 -0.02 -0.06 0.02 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.02 -0.04 -0.09 0.00 -0.01 -0.01 -0.01 0.02 0.05 12 6 0.03 0.04 -0.07 0.00 0.01 -0.01 -0.02 -0.02 0.04 13 6 -0.08 0.04 0.31 -0.03 0.00 0.04 -0.13 -0.08 -0.23 14 6 -0.02 -0.05 0.16 -0.00 -0.01 0.02 -0.00 0.02 -0.07 15 6 0.11 0.02 0.07 0.03 0.01 0.00 0.19 0.13 0.08 16 6 0.06 0.10 0.07 0.01 0.02 0.01 0.12 0.28 0.15 17 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 18 6 0.04 0.01 0.04 0.01 0.00 0.01 0.10 -0.02 0.11 19 6 0.03 0.05 0.02 0.01 0.01 0.00 0.08 -0.06 0.08 20 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.03 -0.00 0.06 21 6 0.00 0.23 0.00 0.02 0.03 0.01 0.00 -0.04 -0.00 22 6 0.06 0.03 -0.13 -0.01 -0.00 -0.03 -0.02 -0.00 0.02 23 6 -0.02 -0.05 -0.00 0.07 -0.00 0.02 -0.00 0.01 0.01 24 6 0.01 -0.03 -0.09 0.08 -0.00 0.01 -0.03 0.01 0.02 25 6 0.08 -0.01 -0.03 -0.22 -0.02 -0.06 0.01 0.01 0.02 26 6 -0.04 0.05 0.03 0.09 0.01 0.03 0.00 -0.02 -0.01 27 6 0.02 0.05 0.05 -0.12 -0.00 -0.02 0.01 -0.02 -0.01 28 6 -0.07 0.01 0.01 0.23 0.02 0.06 -0.01 -0.01 -0.01 29 6 0.02 -0.01 0.07 -0.12 -0.01 -0.02 0.01 0.01 -0.02 30 6 -0.05 -0.04 0.06 0.11 0.00 0.03 0.00 0.02 -0.02 31 6 0.03 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 0.01 0.02 32 1 -0.00 -0.01 -0.09 0.00 -0.00 -0.01 0.01 -0.01 0.04 33 1 0.13 -0.01 -0.13 0.01 -0.00 -0.02 -0.19 0.02 0.07 34 1 0.11 0.10 0.12 0.01 0.02 0.03 0.27 0.27 0.36 35 1 0.04 0.06 0.06 0.01 0.01 0.01 0.15 0.13 0.17 36 1 0.19 0.23 -0.01 -0.02 0.03 0.00 -0.17 -0.04 0.02 37 1 0.15 -0.07 0.02 -0.59 -0.01 -0.15 0.04 0.01 0.02 38 1 -0.15 0.03 0.09 0.41 0.04 0.11 -0.02 -0.02 -0.04 39 1 0.06 0.05 0.06 -0.21 -0.01 -0.04 0.00 -0.02 -0.00 40 1 0.07 -0.00 0.06 -0.24 -0.02 -0.05 0.00 0.01 -0.01 41 1 -0.13 0.01 0.09 0.36 0.03 0.10 -0.02 -0.01 -0.05 42 1 -0.26 0.09 0.24 -0.05 0.01 0.03 -0.10 -0.10 -0.18 43 1 0.06 0.17 0.32 -0.01 0.02 0.04 -0.18 -0.06 -0.19 52 53 54 A A A Frequencies -- 786.4898 804.2080 812.3455 Red. masses -- 6.9849 1.7517 3.3553 Frc consts -- 2.5456 0.6675 1.3046 IR Inten -- 16.6488 69.4218 148.8702 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 0.02 0.00 2 9 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 9 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.01 -0.00 -0.06 -0.07 5 1 0.01 0.04 -0.00 -0.00 0.01 0.00 0.01 -0.10 -0.07 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.02 0.02 0.06 7 7 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.00 -0.02 -0.02 0.00 0.01 0.08 -0.01 -0.04 9 7 -0.02 0.15 0.04 -0.04 0.01 0.00 0.03 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.02 0.04 12 6 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.01 0.02 0.03 -0.01 -0.09 -0.17 14 6 -0.01 0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.01 0.13 15 6 0.00 0.01 -0.02 -0.01 0.01 0.00 0.05 -0.06 0.01 16 6 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.04 -0.06 -0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 18 6 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.05 0.03 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.07 -0.03 20 6 -0.00 0.00 0.01 0.01 0.00 0.00 -0.04 -0.01 -0.01 21 6 -0.01 -0.13 0.04 -0.02 -0.04 -0.04 -0.01 0.19 0.16 22 6 -0.02 0.03 0.09 0.04 0.02 0.02 -0.01 -0.09 -0.03 23 6 0.00 -0.10 -0.06 -0.16 -0.01 -0.04 -0.08 0.06 -0.01 24 6 0.05 -0.05 -0.13 0.12 -0.00 0.04 0.04 0.03 -0.00 25 6 0.04 -0.07 -0.19 -0.05 -0.00 -0.01 -0.02 -0.00 -0.01 26 6 -0.02 0.32 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 27 6 -0.02 0.25 -0.02 -0.03 -0.01 -0.01 -0.01 0.01 -0.00 28 6 -0.03 0.04 0.12 0.06 0.00 0.01 0.02 0.01 0.01 29 6 -0.02 -0.20 0.14 -0.04 0.00 -0.01 -0.01 -0.02 0.00 30 6 -0.03 -0.22 0.19 -0.01 0.01 -0.01 -0.00 -0.02 0.01 31 6 0.03 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.05 -0.00 0.03 0.04 -0.00 -0.01 -0.20 0.02 0.06 34 1 -0.08 -0.00 0.05 0.08 0.02 -0.03 -0.37 -0.05 0.15 35 1 0.05 0.00 -0.03 -0.02 0.01 0.04 0.06 -0.03 -0.17 36 1 -0.07 -0.13 0.04 0.16 -0.04 -0.03 -0.36 0.18 0.21 37 1 0.04 -0.02 0.05 0.85 0.00 0.22 0.42 0.07 0.12 38 1 -0.09 0.28 0.27 0.20 0.01 0.04 0.05 0.01 0.05 39 1 0.01 0.11 -0.14 0.07 -0.00 0.01 0.02 0.01 0.00 40 1 0.02 -0.18 -0.02 0.10 0.01 0.03 0.05 -0.01 -0.01 41 1 -0.08 0.06 0.42 0.23 0.02 0.04 0.09 -0.01 0.04 42 1 0.06 -0.03 -0.05 0.03 0.01 0.04 -0.10 -0.06 -0.25 43 1 -0.03 -0.05 -0.09 -0.02 -0.01 0.03 0.13 0.04 -0.16 55 56 57 A A A Frequencies -- 845.6897 848.0456 857.8292 Red. masses -- 1.4905 1.3487 1.9727 Frc consts -- 0.6280 0.5715 0.8553 IR Inten -- 54.7942 12.4749 578.7469 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.04 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 4 8 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.06 -0.01 5 1 -0.00 0.02 0.04 0.00 -0.01 -0.00 -0.00 -0.10 -0.03 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 13 6 -0.04 -0.03 -0.01 0.01 0.00 -0.00 0.05 0.01 -0.01 14 6 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.03 0.02 0.01 15 6 0.04 -0.01 -0.04 -0.00 0.00 -0.00 -0.03 0.05 -0.05 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.00 0.01 0.01 -0.05 17 6 0.04 0.00 -0.03 -0.00 -0.00 0.00 -0.08 -0.02 0.05 18 6 0.02 0.02 -0.03 0.01 -0.00 0.00 0.15 -0.02 -0.08 19 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.03 0.02 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.03 21 6 0.00 0.03 0.03 -0.01 0.00 -0.00 -0.03 0.05 0.01 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.02 -0.02 0.01 23 6 -0.01 0.02 0.02 0.01 0.00 0.01 -0.02 0.04 0.09 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.01 0.04 25 6 0.00 0.00 -0.00 0.06 0.00 0.01 -0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.01 0.02 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.02 -0.02 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 0.01 29 6 0.00 -0.02 0.00 0.04 -0.00 0.01 -0.00 -0.03 -0.00 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.01 -0.03 0.01 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.08 0.01 -0.01 0.00 -0.00 0.00 0.03 -0.00 0.01 34 1 0.75 -0.03 -0.55 -0.02 0.00 0.02 -0.16 0.01 0.12 35 1 -0.17 0.03 0.16 -0.01 -0.00 0.02 -0.56 -0.01 0.66 36 1 -0.07 0.03 0.06 0.03 0.00 0.01 0.22 0.04 0.11 37 1 0.01 0.04 0.04 -0.00 0.01 0.03 -0.09 0.08 0.13 38 1 0.01 0.01 0.01 0.63 0.06 0.15 -0.06 0.02 -0.00 39 1 0.02 0.00 -0.02 0.60 0.05 0.14 -0.05 -0.00 -0.06 40 1 0.00 -0.02 -0.02 -0.27 -0.03 -0.07 0.05 -0.03 -0.02 41 1 -0.01 -0.01 0.01 -0.27 -0.02 -0.06 0.04 -0.03 0.02 42 1 -0.08 -0.02 -0.03 0.02 0.00 -0.00 0.09 0.01 -0.03 43 1 0.00 0.02 -0.00 0.01 -0.00 -0.00 0.06 0.01 -0.01 58 59 60 A A A Frequencies -- 861.7887 865.3770 872.1323 Red. masses -- 1.4951 2.4902 1.6307 Frc consts -- 0.6542 1.0987 0.7308 IR Inten -- 28.7365 267.3722 27.0732 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.00 -0.00 0.00 2 9 0.00 0.00 0.01 0.02 0.02 0.04 -0.00 -0.00 -0.00 3 9 -0.01 -0.00 -0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 4 8 -0.00 -0.02 -0.00 -0.02 -0.11 -0.01 0.00 0.01 0.00 5 1 0.00 -0.05 0.00 -0.01 -0.20 0.02 0.00 0.01 0.00 6 7 0.04 0.01 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.04 -0.00 0.01 -0.03 -0.00 -0.02 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.04 -0.01 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.06 -0.01 0.02 -0.00 0.00 -0.00 13 6 0.02 0.00 -0.02 0.14 0.07 -0.01 -0.01 -0.00 0.00 14 6 -0.02 0.01 -0.00 -0.09 0.04 0.00 0.01 -0.00 -0.00 15 6 -0.00 0.01 -0.01 -0.07 0.08 -0.07 0.00 -0.01 0.01 16 6 -0.01 0.01 0.01 -0.04 0.04 -0.01 0.00 -0.00 0.00 17 6 0.01 -0.00 -0.01 0.04 -0.01 -0.05 -0.00 0.00 0.00 18 6 -0.01 -0.01 0.02 -0.05 -0.05 0.12 -0.00 0.00 -0.00 19 6 0.00 -0.01 0.00 0.02 -0.06 0.02 -0.00 0.00 -0.00 20 6 0.01 0.00 0.00 0.05 0.03 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.02 0.02 -0.04 0.06 0.01 0.00 -0.01 -0.00 22 6 -0.00 -0.01 -0.00 0.02 -0.02 0.00 -0.01 0.00 -0.00 23 6 -0.00 0.01 0.02 -0.01 0.04 0.07 0.04 -0.00 0.01 24 6 -0.00 0.01 0.01 -0.01 0.01 0.03 -0.08 -0.00 -0.02 25 6 0.00 0.00 0.00 0.01 0.00 0.01 0.12 0.01 0.03 26 6 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.04 -0.00 -0.01 27 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.02 -0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.01 0.02 29 6 -0.00 -0.01 -0.00 -0.01 -0.03 -0.00 -0.11 -0.01 -0.03 30 6 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 32 1 0.11 -0.00 0.03 -0.04 0.02 0.00 0.00 -0.00 -0.00 33 1 0.93 0.01 0.21 -0.28 -0.02 -0.06 0.00 0.00 -0.00 34 1 0.08 0.01 -0.04 0.19 0.04 -0.06 -0.01 -0.00 0.00 35 1 0.10 0.00 -0.09 0.53 0.00 -0.42 -0.01 0.00 0.01 36 1 -0.01 0.02 0.04 0.30 0.05 0.14 -0.02 -0.00 -0.01 37 1 -0.01 0.02 0.03 -0.11 0.07 0.09 -0.11 -0.01 -0.03 38 1 -0.01 0.01 0.00 -0.03 0.01 0.00 0.15 0.01 0.04 39 1 -0.00 0.00 -0.01 -0.02 0.00 -0.04 0.17 0.01 0.04 40 1 0.01 -0.01 -0.01 0.08 -0.02 -0.01 0.71 0.06 0.17 41 1 0.01 -0.01 0.01 0.06 -0.02 0.02 0.56 0.04 0.13 42 1 0.03 0.00 -0.02 0.29 0.04 -0.01 -0.02 -0.00 0.00 43 1 0.00 0.00 0.00 0.08 -0.04 -0.06 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 893.7671 896.5781 901.7265 Red. masses -- 2.9924 1.4103 2.2710 Frc consts -- 1.4084 0.6679 1.0879 IR Inten -- 241.4483 6.9952 19.1760 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.09 0.00 -0.00 -0.01 0.01 -0.00 -0.04 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.02 4 8 0.00 0.02 0.01 -0.00 -0.00 0.00 0.02 0.11 0.01 5 1 -0.03 0.19 -0.03 -0.00 0.02 -0.00 0.05 -0.00 0.01 6 7 -0.00 -0.01 -0.03 0.03 -0.00 0.00 -0.00 0.00 0.02 7 7 -0.00 -0.02 -0.01 0.03 -0.00 0.01 0.00 0.03 -0.02 8 7 -0.03 0.01 0.03 0.00 0.00 0.00 0.02 -0.01 -0.01 9 7 0.01 -0.06 0.04 0.00 -0.01 0.00 -0.02 -0.05 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.03 -0.01 -0.01 -0.17 -0.01 -0.04 0.00 0.01 0.00 12 6 0.01 0.02 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 13 6 -0.09 -0.01 0.07 -0.01 0.01 0.01 -0.01 -0.08 -0.02 14 6 0.11 -0.03 -0.07 0.01 -0.00 -0.00 -0.01 -0.06 0.04 15 6 -0.03 0.01 0.02 -0.00 -0.00 0.00 0.04 -0.05 0.06 16 6 0.02 -0.00 -0.03 0.00 -0.00 -0.00 0.04 -0.03 0.03 17 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 18 6 -0.02 -0.00 0.03 -0.00 0.00 0.00 -0.05 0.05 -0.02 19 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 20 6 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.04 -0.02 21 6 0.13 0.01 -0.04 0.01 -0.00 -0.01 -0.14 -0.02 -0.09 22 6 -0.04 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.01 0.01 23 6 -0.06 0.06 0.20 -0.01 0.01 0.02 -0.01 0.04 0.09 24 6 -0.03 0.02 0.12 -0.00 0.00 0.01 -0.01 0.01 0.06 25 6 -0.01 0.02 0.04 -0.00 0.00 0.00 -0.01 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.00 -0.00 0.00 0.02 -0.01 27 6 0.02 0.06 -0.07 0.00 0.00 -0.01 0.01 0.03 -0.03 28 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.04 -0.00 30 6 0.00 -0.06 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.17 0.00 -0.05 0.94 0.04 0.24 -0.00 -0.03 -0.02 33 1 -0.00 0.01 -0.04 -0.13 -0.00 -0.03 -0.01 0.01 0.02 34 1 -0.15 -0.00 0.08 -0.01 -0.00 0.01 -0.02 -0.03 0.03 35 1 0.17 -0.00 -0.16 0.01 0.00 -0.01 0.07 0.03 -0.16 36 1 -0.60 0.03 -0.27 -0.03 0.00 -0.03 0.86 -0.03 0.00 37 1 0.02 0.15 0.36 -0.00 0.01 0.03 -0.16 0.07 0.11 38 1 -0.01 0.05 0.01 -0.00 0.00 0.00 -0.01 0.02 0.00 39 1 0.02 0.00 -0.13 0.00 0.00 -0.01 -0.02 0.00 -0.06 40 1 0.02 -0.08 -0.09 0.00 -0.01 -0.01 0.01 -0.04 -0.04 41 1 -0.00 -0.07 0.01 -0.00 -0.01 0.00 -0.00 -0.03 0.01 42 1 -0.16 0.00 0.12 -0.00 0.00 0.02 -0.18 -0.03 -0.14 43 1 -0.09 0.02 0.10 -0.01 -0.01 0.00 0.11 0.08 0.02 64 65 66 A A A Frequencies -- 925.0486 939.4937 972.6911 Red. masses -- 3.9921 4.5274 6.5268 Frc consts -- 2.0127 2.3544 3.6383 IR Inten -- 690.5096 70.6177 11.9508 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.02 0.01 -0.07 0.00 -0.00 -0.00 2 9 -0.05 -0.03 -0.05 -0.04 -0.03 -0.05 -0.01 -0.00 -0.01 3 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.10 0.00 -0.02 -0.07 -0.01 -0.00 -0.00 0.00 5 1 -0.06 -0.03 0.09 -0.03 -0.05 -0.01 0.01 -0.07 -0.00 6 7 0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.08 0.37 0.26 7 7 -0.00 -0.07 0.04 -0.00 -0.04 0.03 0.05 -0.13 -0.19 8 7 -0.01 0.03 -0.00 0.01 0.02 -0.01 -0.02 -0.16 0.04 9 7 -0.02 -0.12 0.07 0.01 0.18 -0.07 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.01 0.01 0.07 0.11 -0.28 12 6 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 0.01 0.19 -0.03 -0.01 0.13 -0.05 0.02 -0.02 0.06 14 6 -0.04 0.09 -0.14 -0.03 0.05 0.01 -0.04 0.02 -0.04 15 6 0.11 -0.10 0.11 0.08 -0.06 0.05 0.01 -0.01 0.01 16 6 0.07 -0.01 0.09 0.05 -0.08 0.07 0.01 -0.00 0.01 17 6 0.03 0.02 0.04 0.03 0.01 0.03 0.01 0.00 0.01 18 6 -0.05 0.07 -0.08 -0.05 0.10 -0.05 -0.01 0.01 -0.01 19 6 -0.00 0.05 -0.01 0.00 0.06 -0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.00 21 6 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.03 -0.01 -0.00 22 6 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.01 23 6 0.03 0.13 -0.12 -0.06 -0.21 0.28 -0.00 -0.00 0.01 24 6 -0.03 0.04 0.11 0.04 -0.03 -0.12 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 0.01 -0.02 -0.06 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.01 0.06 -0.06 -0.00 -0.06 0.06 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 0.00 0.03 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.05 0.08 0.04 -0.04 0.06 0.02 0.14 -0.16 -0.41 33 1 0.01 -0.04 -0.05 0.02 -0.04 -0.02 0.04 -0.44 -0.29 34 1 0.05 -0.01 0.09 0.05 -0.08 0.07 0.02 -0.00 0.02 35 1 -0.18 0.03 0.02 -0.07 0.09 -0.04 -0.02 0.01 0.00 36 1 0.12 0.00 0.05 0.03 -0.01 0.08 -0.11 -0.01 -0.03 37 1 0.04 0.04 -0.26 -0.14 -0.03 0.54 0.01 -0.00 0.01 38 1 0.01 0.05 -0.04 -0.01 -0.06 0.08 -0.00 0.00 -0.00 39 1 0.03 0.02 -0.09 -0.07 -0.02 0.09 0.01 0.00 -0.00 40 1 0.03 -0.08 -0.07 -0.03 0.08 0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.04 0.02 -0.00 0.04 -0.01 0.00 -0.00 -0.00 42 1 0.46 0.04 0.30 0.34 0.02 0.20 0.03 -0.01 -0.06 43 1 -0.39 -0.30 -0.14 -0.26 -0.23 -0.16 -0.05 0.03 0.16 67 68 69 A A A Frequencies -- 977.8138 994.8391 999.2269 Red. masses -- 1.3406 3.0741 1.3306 Frc consts -- 0.7552 1.7925 0.7828 IR Inten -- 0.7367 267.4739 0.1785 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.02 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.12 0.56 0.03 0.00 -0.01 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.12 0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.04 0.03 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 10 7 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 0.01 0.01 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.18 0.08 -0.07 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.25 -0.03 0.13 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.03 0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.04 -0.00 -0.06 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.02 -0.04 0.04 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.05 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.10 0.02 -0.01 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.03 -0.00 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.01 26 6 0.11 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.00 0.00 0.01 0.00 0.11 0.01 0.03 30 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.10 0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.04 -0.04 -0.03 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.12 -0.00 -0.10 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.11 -0.02 -0.04 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.35 0.01 0.05 -0.00 -0.00 -0.00 37 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.05 -0.01 -0.00 -0.00 38 1 -0.63 -0.05 -0.15 0.00 0.00 -0.01 0.02 0.00 0.00 39 1 0.71 0.06 0.17 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.62 -0.05 -0.15 41 1 0.02 -0.00 0.00 0.02 0.00 0.00 0.72 0.05 0.17 42 1 0.00 -0.00 0.00 0.11 -0.04 0.31 -0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.27 -0.24 -0.27 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1021.5642 1025.9519 1033.3024 Red. masses -- 3.5594 4.1637 2.9539 Frc consts -- 2.1885 2.5822 1.8582 IR Inten -- 322.7870 1027.2095 3.9745 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.04 0.04 0.03 0.00 0.00 0.00 4 8 -0.01 0.11 -0.00 0.00 0.09 0.00 0.00 0.01 0.00 5 1 0.08 -0.25 -0.11 0.05 -0.16 0.10 0.01 -0.02 0.01 6 7 0.00 0.03 -0.00 0.00 0.03 -0.01 0.00 0.01 -0.00 7 7 -0.01 -0.13 0.05 -0.01 -0.15 0.05 -0.00 -0.03 0.01 8 7 0.03 0.05 -0.01 0.01 0.05 -0.01 -0.00 0.01 0.00 9 7 0.01 -0.08 -0.03 0.00 -0.01 -0.02 -0.00 -0.02 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 11 6 0.01 0.00 -0.02 0.01 -0.00 -0.03 0.00 -0.00 -0.01 12 6 -0.01 0.03 0.00 -0.01 0.06 0.01 -0.00 0.03 0.00 13 6 0.05 0.07 -0.07 0.04 0.04 -0.05 0.01 -0.01 0.00 14 6 -0.14 -0.14 0.23 -0.10 -0.10 0.03 -0.01 -0.00 -0.03 15 6 -0.01 0.07 -0.08 0.07 -0.14 0.06 0.01 -0.02 0.01 16 6 0.02 -0.11 0.04 -0.07 0.25 -0.06 -0.00 0.02 -0.00 17 6 0.02 0.00 0.02 -0.05 -0.00 -0.05 -0.00 -0.00 -0.00 18 6 -0.01 0.09 -0.03 0.07 -0.21 0.05 0.00 -0.01 0.00 19 6 0.01 -0.03 0.01 -0.02 0.11 -0.03 -0.00 0.01 -0.00 20 6 0.01 0.06 0.03 -0.07 -0.11 -0.05 -0.01 -0.01 -0.00 21 6 0.08 -0.07 -0.05 0.02 0.00 0.02 -0.00 0.00 0.00 22 6 -0.01 0.09 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 23 6 0.00 0.06 -0.02 -0.01 -0.03 0.05 -0.00 0.03 0.00 24 6 -0.00 -0.03 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.03 26 6 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.00 0.20 -0.05 27 6 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.18 0.09 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 29 6 -0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.20 -0.05 30 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.18 0.09 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 -0.04 0.15 0.05 -0.03 0.17 0.05 -0.00 0.03 0.01 33 1 -0.02 0.06 0.03 -0.02 0.10 0.05 -0.01 0.04 0.02 34 1 0.13 -0.12 0.13 -0.11 0.27 -0.39 -0.01 0.02 -0.02 35 1 -0.02 0.22 0.08 -0.12 -0.52 0.01 -0.01 -0.04 -0.01 36 1 -0.25 -0.02 -0.58 -0.03 0.02 -0.16 0.01 0.00 0.01 37 1 0.03 0.08 -0.00 -0.03 0.01 0.11 -0.01 0.06 0.04 38 1 0.00 0.01 -0.01 -0.02 -0.04 0.07 0.06 0.25 -0.36 39 1 0.00 -0.01 -0.01 -0.01 0.06 0.02 0.06 -0.43 -0.10 40 1 0.00 0.00 0.01 -0.01 -0.03 0.03 0.07 0.26 -0.35 41 1 0.00 -0.02 -0.01 -0.01 0.06 0.02 0.05 -0.45 -0.11 42 1 0.17 0.01 0.12 0.06 0.02 0.09 -0.02 0.00 -0.02 43 1 0.08 -0.16 -0.29 0.04 -0.13 -0.18 0.02 0.01 0.01 73 74 75 A A A Frequencies -- 1035.2289 1092.3041 1148.3198 Red. masses -- 3.9713 2.3350 1.4016 Frc consts -- 2.5076 1.6415 1.0889 IR Inten -- 72.9803 42.3716 10.6358 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.01 0.07 0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.29 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.05 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.05 -0.02 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.04 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.27 -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 13 6 -0.03 0.13 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.03 -0.06 0.14 0.01 0.01 -0.07 -0.00 0.01 0.01 15 6 0.03 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.03 0.06 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.04 -0.04 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.01 0.05 -0.01 -0.02 0.06 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.02 0.01 0.01 0.13 -0.03 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.09 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.08 -0.15 -0.01 -0.04 0.06 26 6 -0.00 0.02 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.02 0.01 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.05 0.02 29 6 -0.00 0.02 -0.00 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.02 0.01 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 32 1 0.01 -0.31 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.43 -0.23 -0.00 0.01 0.00 -0.00 0.00 0.00 34 1 -0.04 0.06 -0.14 -0.00 0.01 0.01 -0.01 0.00 -0.02 35 1 -0.04 -0.14 0.03 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.07 -0.01 -0.34 0.01 -0.02 0.01 -0.01 0.00 0.02 37 1 -0.00 0.05 0.05 -0.15 0.59 0.56 -0.01 -0.00 -0.00 38 1 0.00 0.02 -0.03 -0.09 -0.09 0.30 -0.08 0.02 0.35 39 1 0.01 -0.05 -0.01 -0.00 -0.03 0.05 0.10 -0.28 -0.34 40 1 0.01 0.03 -0.03 -0.06 0.05 0.23 -0.12 -0.04 0.50 41 1 0.01 -0.05 -0.02 -0.02 0.16 0.03 0.13 -0.41 -0.41 42 1 0.25 0.03 0.26 -0.02 0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.25 -0.16 -0.07 -0.02 0.02 0.05 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1161.4802 1166.7237 1171.4156 Red. masses -- 2.2467 1.9405 2.2565 Frc consts -- 1.7858 1.5563 1.8243 IR Inten -- 60.5473 62.5899 248.2362 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.02 0.00 5 1 -0.05 0.17 0.03 -0.01 0.01 0.00 0.02 -0.08 0.05 6 7 0.00 0.00 -0.03 0.01 -0.12 -0.01 -0.00 -0.00 0.00 7 7 0.00 0.03 -0.03 0.01 0.00 -0.03 -0.00 -0.00 0.00 8 7 -0.01 -0.10 0.08 0.01 -0.03 -0.05 -0.00 0.01 -0.01 9 7 0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.01 -0.03 -0.01 0.02 0.19 -0.10 -0.00 0.00 0.00 12 6 -0.01 0.14 0.01 -0.02 -0.10 0.08 0.00 -0.02 0.00 13 6 -0.02 -0.04 -0.03 -0.01 -0.00 0.04 0.01 0.01 0.01 14 6 -0.03 0.15 0.13 0.00 0.03 0.01 -0.02 -0.04 -0.04 15 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.04 -0.00 0.05 16 6 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.05 -0.03 17 6 0.01 0.02 0.01 0.00 0.00 0.00 0.05 0.04 0.06 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.05 -0.01 -0.06 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.01 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.17 0.12 0.17 21 6 0.02 -0.08 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.00 22 6 -0.00 0.06 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 24 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.02 -0.11 -0.06 -0.05 0.65 0.09 -0.00 0.01 0.00 33 1 -0.03 0.22 0.11 -0.14 0.24 0.63 0.00 -0.02 -0.01 34 1 -0.16 0.01 -0.26 -0.02 0.00 -0.03 -0.37 -0.03 -0.53 35 1 -0.03 -0.11 -0.02 0.00 0.00 0.00 -0.25 -0.54 -0.26 36 1 0.01 -0.06 -0.29 -0.00 -0.01 -0.03 -0.04 -0.01 0.19 37 1 -0.01 0.02 0.04 -0.00 0.01 0.01 0.01 -0.01 -0.04 38 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.03 39 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 40 1 0.01 -0.00 -0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 41 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 42 1 0.42 -0.08 -0.51 -0.00 0.00 0.01 0.01 0.01 0.05 43 1 -0.26 0.08 0.25 -0.04 0.03 0.10 0.03 0.01 -0.01 79 80 81 A A A Frequencies -- 1207.8591 1211.2796 1229.9139 Red. masses -- 1.4153 1.7228 2.4795 Frc consts -- 1.2166 1.4892 2.2099 IR Inten -- 4.8462 11.7345 100.5253 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.02 0.02 0.03 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.01 -0.00 4 8 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.02 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.05 0.01 -0.01 0.01 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.02 7 7 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.00 8 7 0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 -0.03 0.01 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 7 -0.01 0.02 0.05 0.00 -0.00 -0.00 0.02 -0.03 -0.08 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.00 14 6 0.00 0.00 -0.01 0.01 -0.04 0.01 -0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.06 0.03 -0.01 0.03 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.06 -0.02 -0.03 -0.02 18 6 -0.00 0.00 -0.00 -0.06 0.01 -0.07 -0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.06 0.08 0.05 -0.02 0.01 -0.02 20 6 0.00 -0.00 0.00 0.07 -0.07 0.09 0.01 0.03 0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 22 6 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.03 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.02 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.08 26 6 0.00 0.04 -0.03 0.00 -0.00 -0.00 0.03 -0.07 -0.08 27 6 -0.01 0.03 0.01 -0.00 -0.00 0.00 -0.02 0.02 0.08 28 6 0.04 -0.05 -0.14 -0.00 0.00 0.01 -0.06 0.09 0.22 29 6 -0.00 -0.03 0.02 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 -0.00 -0.05 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.10 31 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.03 32 1 0.00 -0.00 0.00 0.01 -0.02 -0.02 0.01 -0.07 -0.04 33 1 -0.00 -0.00 -0.00 -0.02 0.08 0.08 -0.03 0.07 0.10 34 1 0.01 0.00 0.02 0.43 0.00 0.62 -0.05 -0.01 -0.06 35 1 0.00 0.01 0.00 -0.25 -0.40 -0.20 0.09 0.21 0.07 36 1 -0.00 -0.01 0.02 -0.00 0.02 -0.01 0.02 0.03 -0.09 37 1 -0.02 0.07 0.09 0.01 -0.03 -0.04 0.08 -0.22 -0.30 38 1 0.07 0.09 -0.34 0.00 -0.00 -0.00 0.11 -0.02 -0.47 39 1 -0.14 0.51 0.40 0.00 -0.01 -0.00 -0.06 0.13 0.19 40 1 -0.11 -0.12 0.51 -0.00 0.00 0.01 -0.05 0.02 0.18 41 1 0.05 -0.26 -0.14 0.00 -0.01 -0.01 0.12 -0.34 -0.38 42 1 -0.00 0.00 0.00 0.17 -0.02 -0.10 0.10 -0.00 -0.04 43 1 0.00 0.00 0.00 -0.10 0.00 0.07 -0.10 -0.01 0.06 82 83 84 A A A Frequencies -- 1233.2927 1237.2182 1242.0204 Red. masses -- 2.7293 1.6957 2.5701 Frc consts -- 2.4459 1.5293 2.3359 IR Inten -- 66.4753 75.6347 112.5525 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 0.06 0.06 0.07 -0.02 -0.02 -0.02 0.01 0.01 0.02 3 9 -0.02 -0.02 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.00 4 8 -0.01 0.03 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 5 1 0.02 -0.12 0.02 -0.00 0.03 0.00 -0.00 -0.03 -0.01 6 7 0.01 0.02 -0.03 0.01 0.09 -0.07 -0.00 0.04 -0.00 7 7 -0.01 0.02 0.02 -0.02 0.01 0.09 -0.01 -0.02 0.05 8 7 -0.00 -0.04 -0.01 0.02 -0.04 -0.09 0.03 0.05 -0.09 9 7 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.04 10 7 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.00 -0.02 0.01 12 6 -0.00 0.01 0.01 -0.01 -0.04 0.01 0.00 -0.06 -0.01 13 6 -0.00 0.03 0.00 -0.01 0.03 0.05 -0.01 -0.03 0.04 14 6 -0.02 -0.06 -0.03 0.01 -0.04 -0.01 -0.01 0.12 0.04 15 6 0.10 -0.04 0.11 -0.03 0.01 -0.03 0.01 -0.00 0.01 16 6 -0.03 -0.05 -0.03 0.01 0.01 0.01 -0.02 -0.00 -0.02 17 6 -0.12 -0.15 -0.13 0.04 0.04 0.04 -0.03 -0.03 -0.04 18 6 -0.04 -0.03 -0.03 0.02 0.01 0.02 -0.01 0.00 -0.02 19 6 -0.04 0.08 -0.05 0.00 -0.03 0.01 0.01 0.03 0.01 20 6 0.07 0.08 0.07 -0.03 -0.00 -0.03 0.02 -0.03 0.02 21 6 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.09 0.00 22 6 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.01 0.14 -0.02 23 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.02 -0.08 -0.06 24 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.02 -0.06 25 6 -0.00 0.00 0.02 0.00 -0.01 -0.02 -0.04 0.08 0.12 26 6 -0.01 0.02 0.03 -0.00 0.01 0.01 0.01 -0.03 -0.01 27 6 0.01 -0.01 -0.03 0.00 -0.00 -0.00 0.00 0.02 -0.01 28 6 0.02 -0.03 -0.07 0.01 -0.01 -0.03 -0.03 0.04 0.10 29 6 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.04 0.00 30 6 -0.01 0.00 0.03 -0.00 -0.00 0.00 0.00 0.01 -0.00 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.03 -0.19 -0.09 0.09 -0.57 -0.25 0.02 -0.19 -0.06 33 1 -0.06 0.15 0.22 -0.14 0.34 0.60 -0.02 0.03 0.13 34 1 -0.04 -0.06 -0.05 -0.02 0.02 -0.03 0.06 -0.01 0.08 35 1 0.24 0.69 0.21 -0.03 -0.12 -0.03 -0.04 -0.03 -0.02 36 1 -0.02 -0.00 0.10 0.02 0.03 -0.07 -0.07 -0.13 0.27 37 1 -0.01 0.03 0.03 0.01 -0.04 -0.06 -0.11 0.29 0.43 38 1 -0.04 0.00 0.16 -0.02 -0.00 0.07 0.05 0.01 -0.28 39 1 0.02 -0.05 -0.06 0.00 -0.00 -0.00 0.01 -0.02 -0.04 40 1 0.01 -0.01 -0.05 -0.01 -0.00 0.03 0.06 -0.00 -0.24 41 1 -0.04 0.12 0.13 -0.01 0.05 0.05 0.08 -0.29 -0.24 42 1 0.17 0.00 -0.05 0.04 0.02 0.05 -0.24 0.02 0.13 43 1 -0.13 -0.02 0.06 -0.05 -0.02 0.04 0.20 0.04 -0.08 85 86 87 A A A Frequencies -- 1258.3784 1267.7359 1300.5390 Red. masses -- 2.6008 4.0532 1.5548 Frc consts -- 2.4265 3.8381 1.5494 IR Inten -- 31.8361 255.2508 72.2673 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 2 9 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.04 -0.00 0.03 0.03 0.01 0.06 -0.03 0.00 5 1 -0.00 -0.03 -0.02 -0.06 0.43 0.03 -0.13 0.81 0.05 6 7 -0.01 0.02 0.02 0.00 -0.02 -0.00 -0.01 0.01 0.02 7 7 -0.01 -0.03 0.03 0.01 0.02 -0.03 -0.00 -0.02 0.01 8 7 0.02 0.08 -0.08 -0.02 -0.05 0.04 0.01 0.04 -0.06 9 7 0.01 -0.05 -0.02 0.04 -0.16 -0.13 -0.00 0.01 0.01 10 7 -0.00 0.01 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.02 12 6 0.01 -0.06 -0.02 -0.00 0.04 0.01 0.00 -0.03 -0.01 13 6 -0.01 -0.05 0.03 0.03 0.02 -0.02 0.02 -0.03 0.03 14 6 -0.01 0.17 0.04 -0.02 -0.15 -0.12 -0.13 -0.00 -0.03 15 6 0.03 -0.00 0.03 -0.03 -0.01 -0.03 0.01 -0.02 0.01 16 6 -0.02 -0.00 -0.02 0.02 0.00 0.03 0.01 -0.01 0.02 17 6 -0.03 -0.04 -0.04 0.03 0.04 0.04 -0.01 -0.00 -0.01 18 6 -0.02 0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.02 19 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.01 0.01 20 6 0.02 -0.04 0.03 -0.02 0.04 -0.03 0.02 0.03 0.02 21 6 0.01 -0.08 -0.02 -0.05 -0.05 0.15 0.01 0.03 0.03 22 6 -0.01 0.09 0.02 -0.03 0.22 0.11 -0.01 -0.07 0.01 23 6 -0.03 0.06 0.10 -0.01 -0.07 0.04 0.00 -0.02 -0.02 24 6 -0.01 0.07 0.05 0.01 0.18 -0.07 0.00 0.01 -0.02 25 6 0.04 -0.03 -0.14 -0.01 0.12 -0.02 -0.00 0.01 0.01 26 6 -0.01 0.01 0.02 -0.01 -0.02 0.07 0.00 -0.00 -0.00 27 6 -0.00 -0.02 0.02 0.01 -0.03 -0.03 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.06 0.01 0.03 -0.04 -0.00 -0.00 0.00 29 6 -0.01 0.04 0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 30 6 0.01 -0.03 -0.02 0.00 -0.05 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.00 -0.04 0.01 -0.01 0.08 0.03 -0.02 0.06 0.06 33 1 0.02 -0.06 -0.02 -0.00 0.01 -0.04 0.01 -0.04 -0.03 34 1 0.02 -0.01 0.03 -0.01 0.00 -0.00 -0.04 -0.01 -0.04 35 1 -0.04 -0.05 -0.04 0.05 0.11 0.07 0.01 0.09 0.03 36 1 -0.00 -0.07 -0.10 -0.05 -0.07 0.37 0.11 0.09 -0.45 37 1 0.14 -0.44 -0.55 0.06 -0.28 -0.21 -0.02 0.05 0.08 38 1 -0.06 -0.05 0.31 -0.07 -0.07 0.34 -0.00 -0.00 0.00 39 1 -0.01 -0.00 0.04 0.02 -0.07 -0.06 -0.00 0.01 0.00 40 1 -0.06 0.00 0.23 0.02 -0.02 -0.06 0.01 0.00 -0.03 41 1 -0.03 0.12 0.10 0.04 -0.20 -0.11 0.01 -0.03 -0.02 42 1 -0.27 0.01 0.09 0.14 0.00 -0.07 -0.03 -0.00 -0.07 43 1 0.22 0.07 -0.06 -0.14 -0.05 0.05 0.10 0.04 0.03 88 89 90 A A A Frequencies -- 1315.6101 1321.5582 1328.8491 Red. masses -- 2.8241 1.8490 3.1773 Frc consts -- 2.8799 1.9027 3.3056 IR Inten -- 26.4665 49.5211 640.4255 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 4 8 -0.02 0.01 0.00 0.03 -0.01 -0.01 0.00 0.00 -0.01 5 1 0.04 -0.23 -0.01 -0.07 0.43 0.02 -0.00 0.03 0.01 6 7 0.01 0.17 -0.06 0.00 0.03 -0.01 0.01 0.02 -0.02 7 7 0.04 -0.02 -0.18 0.01 -0.00 -0.03 0.01 0.01 -0.02 8 7 0.02 -0.04 -0.08 0.00 -0.01 -0.01 0.00 -0.02 0.02 9 7 0.01 -0.00 -0.02 -0.00 0.02 -0.00 -0.06 -0.03 0.23 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.05 -0.16 0.20 -0.01 -0.02 0.03 -0.00 -0.02 0.01 12 6 -0.01 -0.03 0.04 -0.00 -0.00 0.01 -0.01 -0.00 0.02 13 6 -0.01 0.01 0.04 0.02 0.00 0.00 -0.02 0.01 0.00 14 6 0.04 -0.00 -0.00 -0.07 -0.04 0.04 -0.02 -0.02 0.06 15 6 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.01 -0.01 -0.01 16 6 -0.01 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 20 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.03 -0.00 21 6 -0.01 0.01 0.02 0.02 -0.04 -0.05 0.02 -0.00 -0.07 22 6 -0.01 -0.01 0.03 0.03 0.08 -0.10 0.05 -0.05 -0.19 23 6 0.00 -0.00 -0.01 -0.01 0.05 0.04 0.01 -0.08 -0.02 24 6 0.00 -0.00 -0.01 -0.01 -0.07 0.05 -0.00 0.18 -0.00 25 6 -0.00 0.02 0.01 0.00 -0.11 0.02 0.02 0.07 -0.12 26 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.01 -0.01 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.04 0.02 -0.00 -0.03 0.02 28 6 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.05 0.02 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.04 -0.01 0.02 0.02 30 6 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 32 1 -0.15 0.56 0.55 -0.02 0.07 0.08 -0.01 0.05 0.04 33 1 -0.05 0.09 0.24 -0.02 0.04 0.07 -0.01 0.02 0.05 34 1 0.00 -0.00 0.00 0.02 0.01 0.03 0.02 -0.01 0.02 35 1 -0.01 -0.03 -0.02 0.04 0.08 0.05 -0.00 0.04 0.04 36 1 0.04 0.02 -0.15 -0.18 -0.13 0.73 -0.07 -0.04 0.27 37 1 -0.00 0.00 0.01 0.02 -0.03 -0.08 -0.04 0.02 0.13 38 1 -0.00 -0.00 0.00 0.04 0.05 -0.19 -0.12 -0.12 0.56 39 1 0.00 -0.00 -0.01 0.02 -0.05 -0.05 -0.08 0.26 0.26 40 1 0.01 -0.00 -0.02 -0.03 -0.00 0.14 0.05 0.06 -0.21 41 1 0.00 -0.02 -0.01 -0.04 0.19 0.12 0.07 -0.27 -0.20 42 1 0.03 0.00 0.01 -0.01 0.01 -0.01 0.09 -0.02 0.00 43 1 -0.17 0.03 0.19 0.01 -0.03 -0.01 0.14 -0.01 -0.14 91 92 93 A A A Frequencies -- 1341.0298 1354.8954 1361.3324 Red. masses -- 2.9633 4.5403 2.5496 Frc consts -- 3.1398 4.9107 2.7838 IR Inten -- 9.2019 19.8443 58.1934 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 4 8 0.00 -0.00 -0.00 -0.03 0.02 -0.01 -0.00 -0.01 0.00 5 1 -0.01 0.06 0.01 0.05 -0.35 -0.04 0.00 -0.04 0.00 6 7 0.00 0.01 -0.01 -0.02 -0.03 0.10 0.03 0.03 -0.13 7 7 0.00 0.00 -0.01 -0.01 -0.04 0.03 0.01 0.05 -0.03 8 7 0.00 -0.01 0.01 0.02 0.06 -0.12 -0.02 -0.05 0.15 9 7 -0.02 0.01 0.08 0.00 0.00 -0.01 0.01 -0.02 -0.02 10 7 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.04 -0.03 12 6 -0.00 -0.00 0.01 0.02 0.01 -0.08 -0.03 -0.02 0.11 13 6 -0.01 0.00 -0.00 0.01 -0.02 0.03 -0.03 0.00 -0.04 14 6 -0.02 -0.00 0.03 0.07 0.03 0.03 -0.00 0.07 -0.03 15 6 -0.00 -0.01 -0.00 -0.03 -0.22 -0.02 -0.00 -0.08 0.01 16 6 0.01 -0.00 0.01 0.09 -0.05 0.11 0.03 -0.03 0.04 17 6 -0.00 0.01 -0.01 -0.09 0.23 -0.10 -0.04 0.09 -0.05 18 6 -0.00 -0.01 -0.00 -0.03 -0.18 -0.03 -0.02 -0.07 -0.02 19 6 0.00 -0.00 0.01 0.09 -0.03 0.11 0.05 -0.01 0.06 20 6 -0.00 0.01 -0.00 -0.03 0.25 -0.07 -0.01 0.10 -0.02 21 6 0.01 0.00 -0.04 -0.00 -0.01 -0.00 -0.01 -0.01 0.03 22 6 0.02 -0.03 -0.07 -0.00 0.00 0.01 -0.01 -0.00 0.04 23 6 0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.00 24 6 0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.02 25 6 0.00 0.09 -0.04 -0.00 0.01 0.00 -0.00 -0.05 0.03 26 6 -0.02 -0.05 0.12 -0.00 -0.00 0.00 0.00 0.00 -0.02 27 6 0.01 -0.10 -0.02 0.00 -0.00 -0.00 -0.01 0.03 0.02 28 6 -0.00 0.28 -0.09 0.00 -0.00 -0.00 -0.00 -0.02 0.01 29 6 -0.02 -0.05 0.08 -0.00 -0.00 0.00 0.01 0.01 -0.04 30 6 0.03 -0.13 -0.08 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.01 0.01 0.01 -0.03 -0.00 -0.01 0.03 -0.01 33 1 -0.01 0.01 0.02 0.03 -0.01 -0.13 -0.03 -0.03 0.13 34 1 0.01 -0.00 0.01 0.13 -0.06 0.14 0.02 -0.03 0.02 35 1 0.00 0.02 0.02 0.05 0.03 0.06 0.00 -0.00 0.01 36 1 -0.03 -0.01 0.12 0.03 -0.01 -0.06 0.08 0.03 -0.27 37 1 -0.03 0.09 0.13 0.00 -0.00 -0.01 0.00 -0.02 0.01 38 1 0.08 0.03 -0.37 -0.00 -0.00 0.01 0.02 0.02 -0.11 39 1 0.09 -0.39 -0.24 -0.00 0.01 0.01 0.03 -0.10 -0.08 40 1 -0.11 -0.13 0.50 0.01 0.00 -0.02 -0.03 -0.02 0.12 41 1 -0.08 0.26 0.24 0.00 -0.01 -0.01 -0.02 0.07 0.05 42 1 0.02 -0.00 0.01 0.05 0.00 -0.17 -0.15 -0.01 0.27 43 1 0.07 -0.01 -0.06 -0.46 0.08 0.49 0.55 -0.06 -0.56 94 95 96 A A A Frequencies -- 1365.0858 1379.1855 1410.0231 Red. masses -- 2.8771 1.4748 3.3329 Frc consts -- 3.1588 1.6528 3.9041 IR Inten -- 631.5216 27.0376 4.3331 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 5 1 0.03 -0.17 0.00 0.01 -0.08 -0.00 0.00 -0.00 -0.01 6 7 -0.01 -0.02 0.05 -0.01 -0.01 0.03 0.03 0.03 -0.13 7 7 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.04 0.08 0.15 8 7 0.02 0.01 -0.07 0.03 0.00 -0.05 0.00 0.14 -0.04 9 7 -0.01 -0.08 0.07 0.01 0.02 -0.03 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.05 -0.16 -0.17 12 6 0.01 0.02 -0.03 0.00 0.01 -0.00 -0.05 -0.08 0.22 13 6 -0.04 0.01 0.05 -0.13 0.01 0.10 0.01 -0.04 0.00 14 6 0.04 -0.03 -0.02 0.01 -0.01 -0.04 -0.00 -0.02 0.01 15 6 0.00 0.05 0.00 -0.01 -0.03 -0.01 0.03 -0.00 0.03 16 6 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.02 -0.03 17 6 0.01 -0.02 0.01 0.01 0.01 0.01 -0.02 0.02 -0.02 18 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.04 0.04 0.05 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.03 20 6 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.02 -0.01 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.01 0.01 -0.04 -0.00 0.01 0.01 0.00 0.00 -0.02 23 6 0.00 -0.09 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 24 6 0.01 0.21 -0.06 -0.00 -0.05 0.01 0.00 -0.00 -0.00 25 6 -0.00 -0.15 0.05 -0.00 0.02 -0.00 0.00 0.00 -0.00 26 6 0.02 0.00 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.00 27 6 -0.03 0.10 0.09 0.01 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.03 0.02 -0.13 -0.01 -0.00 0.02 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.02 0.01 -0.02 0.06 0.03 -0.02 0.35 0.04 33 1 0.02 -0.02 -0.10 0.02 -0.05 -0.08 0.07 -0.43 -0.28 34 1 0.00 -0.01 0.01 0.01 0.02 0.02 0.10 -0.03 0.13 35 1 -0.02 -0.01 -0.00 0.03 0.05 0.02 -0.01 -0.15 -0.04 36 1 0.05 0.01 -0.17 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.02 -0.03 0.11 0.01 -0.00 -0.04 0.00 0.00 -0.00 38 1 0.06 0.04 -0.29 -0.00 0.00 0.02 -0.00 0.00 0.00 39 1 0.09 -0.35 -0.26 -0.01 0.06 0.04 -0.00 0.00 0.00 40 1 -0.11 -0.09 0.47 0.02 0.02 -0.09 0.00 0.00 -0.00 41 1 -0.06 0.22 0.18 0.01 -0.02 -0.02 -0.00 0.00 0.00 42 1 0.30 -0.04 -0.19 0.63 -0.12 -0.31 0.17 -0.02 -0.41 43 1 0.00 0.07 0.07 0.54 0.12 -0.32 -0.29 0.01 0.27 97 98 99 A A A Frequencies -- 1411.3484 1442.1509 1454.8180 Red. masses -- 3.4610 3.6306 3.0695 Frc consts -- 4.0619 4.4489 3.8277 IR Inten -- 78.9605 285.5415 91.5589 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 -0.02 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.12 0.01 -0.00 0.01 0.05 -0.00 0.02 -0.00 6 7 0.01 0.01 -0.04 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 7 -0.01 0.02 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.00 0.04 -0.00 0.02 -0.04 -0.05 -0.00 0.01 0.00 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 -0.04 -0.05 0.00 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.01 -0.02 0.06 -0.01 0.04 0.02 0.00 -0.01 -0.00 13 6 0.01 -0.02 -0.01 -0.00 0.03 0.05 -0.01 -0.00 0.00 14 6 0.05 0.02 0.03 -0.01 -0.05 -0.02 -0.01 -0.00 0.00 15 6 -0.15 -0.02 -0.16 0.03 0.17 0.02 0.00 -0.00 0.00 16 6 0.09 0.11 0.10 0.08 -0.05 0.10 0.01 0.00 0.01 17 6 0.10 -0.08 0.11 -0.12 -0.12 -0.13 -0.01 -0.01 -0.01 18 6 -0.13 -0.13 -0.14 -0.05 0.05 -0.06 0.00 0.01 0.00 19 6 0.06 0.12 0.06 0.18 -0.02 0.21 0.00 -0.00 0.00 20 6 0.05 -0.10 0.06 -0.12 -0.04 -0.14 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 -0.01 -0.00 0.02 -0.00 0.01 0.01 -0.01 -0.01 0.04 23 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.03 -0.01 24 6 -0.00 0.01 0.00 -0.01 0.00 0.02 -0.00 -0.10 0.03 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.12 -0.05 26 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.04 -0.08 -0.16 27 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.04 0.03 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.12 -0.06 29 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.04 -0.09 -0.14 30 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.00 0.09 0.01 -0.01 0.08 0.03 -0.00 -0.01 -0.00 33 1 0.02 -0.11 -0.07 0.02 -0.03 -0.09 -0.00 0.00 0.01 34 1 -0.28 0.16 -0.37 -0.38 -0.04 -0.51 -0.02 0.00 -0.02 35 1 0.11 0.64 0.20 -0.21 -0.30 -0.20 -0.01 -0.03 -0.02 36 1 -0.00 0.00 -0.02 -0.04 -0.01 0.16 -0.03 0.00 0.10 37 1 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 0.02 -0.04 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.09 -0.19 0.43 39 1 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.07 -0.40 -0.15 40 1 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.06 -0.20 0.32 41 1 0.00 -0.00 0.00 -0.01 0.03 0.02 0.08 -0.44 -0.19 42 1 -0.01 -0.01 -0.03 -0.02 0.07 -0.23 0.03 -0.01 -0.03 43 1 -0.11 0.04 0.13 -0.04 -0.22 -0.14 0.02 0.00 -0.01 100 101 102 A A A Frequencies -- 1465.3735 1473.0223 1489.2908 Red. masses -- 2.1296 4.6277 1.4974 Frc consts -- 2.6944 5.9161 1.9568 IR Inten -- 51.3795 438.1054 6.2197 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 0.01 6 7 0.01 0.03 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.03 7 7 0.01 -0.06 -0.04 0.00 -0.00 -0.00 -0.01 0.05 0.05 8 7 -0.04 0.16 0.12 0.00 0.00 0.00 0.01 -0.11 -0.08 9 7 0.00 -0.00 -0.00 0.05 0.04 -0.19 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.05 -0.05 12 6 0.02 -0.13 -0.04 0.00 -0.00 -0.00 -0.01 0.08 0.02 13 6 -0.02 -0.07 -0.09 -0.00 0.00 0.00 -0.01 0.00 -0.05 14 6 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 -0.02 0.00 0.00 15 6 0.01 0.03 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 16 6 0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.01 17 6 -0.02 -0.03 -0.03 0.01 0.03 0.01 -0.01 -0.01 -0.01 18 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 0.00 0.01 0.00 19 6 0.03 -0.01 0.03 -0.02 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 0.01 -0.00 0.01 0.03 -0.04 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.01 -0.02 -0.00 0.08 0.00 0.00 -0.01 23 6 0.00 -0.00 -0.00 0.05 -0.18 -0.16 0.00 0.00 -0.00 24 6 -0.00 0.01 -0.00 -0.10 0.11 0.38 -0.00 -0.01 0.01 25 6 -0.00 -0.00 0.00 0.02 -0.03 -0.08 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.03 -0.09 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.06 0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.02 0.07 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.06 -0.03 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.02 -0.08 -0.05 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.02 -0.18 -0.06 -0.00 -0.00 -0.00 -0.01 0.16 0.04 33 1 -0.05 0.02 0.22 -0.00 -0.00 0.00 0.04 -0.01 -0.14 34 1 -0.07 -0.01 -0.09 0.05 -0.01 0.07 -0.02 0.00 -0.02 35 1 -0.04 -0.07 -0.04 0.02 0.03 0.02 -0.01 -0.03 -0.01 36 1 -0.01 -0.00 0.07 -0.02 0.02 0.07 0.01 -0.00 -0.01 37 1 -0.00 -0.00 0.00 -0.13 0.27 0.48 -0.00 0.01 0.01 38 1 0.00 0.01 -0.01 -0.06 -0.02 0.25 -0.00 -0.00 0.01 39 1 -0.00 0.01 0.00 -0.07 0.20 0.23 -0.00 0.00 0.00 40 1 0.00 0.01 -0.01 -0.07 0.01 0.30 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.06 0.21 0.18 0.00 -0.00 0.00 42 1 0.50 -0.22 0.18 0.02 -0.00 -0.03 0.15 -0.14 0.73 43 1 0.08 0.55 0.38 0.00 -0.01 -0.01 0.15 0.50 0.25 103 104 105 A A A Frequencies -- 1548.1396 1557.3202 1559.2551 Red. masses -- 3.5973 5.9722 4.3347 Frc consts -- 5.0798 8.5338 6.2094 IR Inten -- 43.8196 801.5709 632.0670 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 4 8 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.03 0.01 -0.00 0.03 0.00 0.00 -0.00 0.01 6 7 0.01 -0.01 -0.02 -0.02 0.03 0.06 0.03 -0.05 -0.13 7 7 0.00 -0.02 -0.02 -0.01 0.04 0.03 0.02 -0.09 -0.06 8 7 -0.00 0.01 -0.00 -0.01 0.01 0.04 0.02 -0.01 -0.09 9 7 -0.00 0.03 0.01 -0.00 0.00 0.01 0.00 0.03 -0.02 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.01 0.01 11 6 -0.01 0.04 0.03 0.02 -0.08 -0.06 -0.04 0.17 0.12 12 6 -0.01 0.01 0.03 0.03 -0.03 -0.10 -0.05 0.07 0.21 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 14 6 0.03 0.01 -0.04 -0.01 -0.04 -0.02 0.01 -0.02 -0.03 15 6 -0.03 -0.06 -0.03 0.10 0.29 0.10 0.04 0.12 0.04 16 6 0.01 0.04 0.01 -0.08 -0.15 -0.08 -0.04 -0.06 -0.04 17 6 0.01 -0.08 0.01 0.01 0.29 -0.01 0.01 0.10 0.01 18 6 0.00 0.06 0.01 -0.06 -0.27 -0.07 -0.03 -0.11 -0.04 19 6 0.01 -0.02 0.01 0.03 0.08 0.03 0.02 0.03 0.02 20 6 -0.00 0.05 -0.01 -0.00 -0.21 0.02 -0.01 -0.08 0.00 21 6 -0.07 -0.08 0.22 -0.01 0.00 0.01 -0.05 -0.05 0.14 22 6 0.06 0.07 -0.21 0.00 0.01 -0.00 0.04 0.05 -0.14 23 6 -0.01 0.04 0.03 -0.01 0.05 0.04 -0.00 -0.00 0.00 24 6 0.00 -0.10 -0.01 0.02 -0.06 -0.08 -0.03 -0.03 0.11 25 6 -0.03 0.05 0.12 -0.03 0.05 0.10 0.02 -0.06 -0.08 26 6 0.02 0.05 -0.11 0.01 0.03 -0.06 -0.00 -0.02 0.02 27 6 0.02 -0.11 -0.04 0.01 -0.06 -0.03 -0.01 0.04 0.04 28 6 -0.03 0.06 0.11 -0.02 0.02 0.08 0.02 0.01 -0.09 29 6 0.02 0.04 -0.10 0.02 0.03 -0.07 -0.02 -0.05 0.09 30 6 0.01 -0.09 -0.03 0.01 -0.07 -0.02 -0.01 0.08 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.09 -0.03 -0.02 0.21 0.06 0.05 -0.43 -0.13 33 1 0.01 -0.05 -0.04 -0.04 0.13 0.15 0.08 -0.28 -0.31 34 1 -0.03 0.05 -0.05 0.11 -0.18 0.19 0.05 -0.07 0.08 35 1 -0.04 -0.05 -0.04 0.10 0.26 0.20 0.03 0.11 0.08 36 1 0.11 -0.02 -0.35 -0.02 0.01 0.05 0.06 -0.01 -0.20 37 1 0.01 -0.00 -0.04 0.02 -0.05 -0.10 -0.02 0.05 0.08 38 1 -0.10 -0.03 0.44 -0.06 -0.02 0.26 0.04 0.01 -0.18 39 1 -0.08 0.25 0.27 -0.05 0.16 0.16 0.04 -0.15 -0.12 40 1 -0.08 -0.04 0.36 -0.06 -0.02 0.24 0.06 0.01 -0.26 41 1 -0.08 0.23 0.24 -0.05 0.15 0.16 0.06 -0.17 -0.18 42 1 -0.04 0.01 -0.01 0.07 -0.01 -0.00 0.03 -0.02 0.06 43 1 -0.04 -0.02 0.02 0.01 0.02 -0.01 -0.06 0.08 0.13 106 107 108 A A A Frequencies -- 1561.9970 1606.4732 1623.2100 Red. masses -- 4.2921 6.4902 7.4838 Frc consts -- 6.1699 9.8685 11.6177 IR Inten -- 34.7501 0.7268 106.3223 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 -0.03 0.05 0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.02 0.08 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.02 0.02 0.10 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.04 -0.02 -0.00 0.03 -0.00 0.00 0.00 -0.00 10 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.03 -0.15 -0.11 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.05 -0.07 -0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.03 -0.01 -0.04 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.12 0.06 -0.13 16 6 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 0.26 -0.08 0.32 17 6 0.01 -0.02 0.02 0.01 -0.00 0.01 -0.20 0.17 -0.25 18 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.13 0.04 0.14 19 6 0.02 -0.00 0.02 0.01 0.00 0.01 -0.21 0.04 -0.24 20 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.13 -0.21 0.17 21 6 -0.06 -0.06 0.20 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.05 0.06 -0.19 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.01 24 6 -0.03 -0.03 0.14 -0.01 -0.09 0.06 -0.00 -0.00 0.02 25 6 0.03 -0.07 -0.10 0.01 0.34 -0.15 0.00 0.01 -0.01 26 6 -0.00 -0.02 0.02 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 -0.01 0.04 0.04 -0.03 0.26 0.05 -0.00 0.01 0.00 28 6 0.02 0.02 -0.10 0.00 -0.31 0.08 0.00 -0.01 -0.00 29 6 -0.02 -0.05 0.11 0.02 0.15 -0.13 -0.00 0.00 -0.00 30 6 -0.01 0.09 0.02 0.02 -0.23 -0.02 0.00 -0.01 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 -0.04 0.38 0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.08 0.26 0.29 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.01 0.00 0.01 0.01 -0.00 0.02 -0.35 -0.06 -0.44 35 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 0.09 -0.02 -0.30 0.02 -0.01 -0.08 0.02 0.01 -0.12 37 1 -0.02 0.07 0.11 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 0.04 0.01 -0.19 0.10 -0.12 -0.38 0.00 -0.00 -0.01 39 1 0.04 -0.17 -0.13 0.10 -0.21 -0.35 0.00 -0.01 -0.01 40 1 0.07 0.01 -0.29 -0.06 0.10 0.24 -0.00 0.00 0.00 41 1 0.06 -0.18 -0.20 -0.07 0.08 0.25 -0.00 0.00 0.00 42 1 -0.03 0.02 -0.07 -0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 0.00 -0.08 -0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1659.8411 2340.5622 3108.9896 Red. masses -- 5.6738 12.6842 1.0652 Frc consts -- 9.2099 40.9407 6.0661 IR Inten -- 33.8597 215.5502 11.8893 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.01 0.14 -0.20 -0.53 -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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.07 0.02 0.30 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.16 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.01 0.01 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 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 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.34 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.38 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.52 0.59 112 113 114 A A A Frequencies -- 3147.2462 3199.8493 3215.6061 Red. masses -- 1.0880 1.1023 1.0886 Frc consts -- 6.3494 6.6499 6.6321 IR Inten -- 310.1868 0.5316 6.6984 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 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 0.63 -0.47 0.61 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.73 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.42 0.49 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.11 0.02 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.04 42 1 -0.00 -0.00 -0.00 0.21 0.89 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.21 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3219.4985 3229.1099 3233.1495 Red. masses -- 1.0902 1.0957 1.0898 Frc consts -- 6.6579 6.7312 6.7122 IR Inten -- 2.9464 15.8129 20.7291 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.01 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.01 0.00 0.01 -0.06 -0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 -0.01 -0.04 0.05 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.01 -0.08 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.02 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 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 -0.01 -0.00 0.02 0.74 0.02 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.66 -0.07 37 1 0.00 0.01 -0.00 -0.01 -0.05 0.03 0.00 0.01 -0.00 38 1 0.01 -0.08 -0.01 -0.07 0.64 0.09 -0.00 0.01 0.00 39 1 0.01 0.06 -0.08 0.10 0.48 -0.56 0.00 0.00 -0.01 40 1 -0.10 0.89 0.14 -0.00 0.01 0.00 -0.00 0.00 0.00 41 1 -0.05 -0.25 0.29 0.01 0.06 -0.07 0.00 0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 43 1 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 -- 3233.3870 3236.3612 3266.3484 Red. masses -- 1.0894 1.0944 1.0969 Frc consts -- 6.7102 6.7537 6.8950 IR Inten -- 1.5727 2.0660 7.2788 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 -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 0.02 0.04 -0.08 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 -0.42 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.07 0.04 34 1 0.02 0.67 0.01 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 0.74 0.08 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.01 0.06 0.01 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.01 0.05 -0.05 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.04 -0.38 -0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.12 -0.58 0.69 -0.00 -0.00 0.00 42 1 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -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 -- 3276.7934 3290.0162 3782.4360 Red. masses -- 1.0937 1.0996 1.0663 Frc consts -- 6.9191 7.0125 8.9884 IR Inten -- 30.6164 1.1616 51.8686 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.05 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 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 -0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.03 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.13 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.08 0.01 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 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 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 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5823.20682******************** X -0.20548 -0.68356 0.70037 Y 0.01511 0.71334 0.70066 Z 0.97854 -0.15456 0.13625 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01487 0.00277 0.00262 Rotational constants (GHZ): 0.30992 0.05781 0.05463 Zero-point vibrational energy 795661.1 (Joules/Mol) 190.16758 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.72 23.91 41.28 46.62 62.11 (Kelvin) 63.83 84.24 89.92 124.19 151.02 185.26 200.55 221.49 237.11 251.30 274.29 318.81 344.05 392.71 407.74 419.99 448.59 493.80 514.39 539.68 565.18 575.59 586.27 640.05 646.33 661.93 695.15 716.05 770.16 778.16 798.69 812.30 817.23 833.93 849.31 863.02 907.44 934.06 948.76 950.28 967.19 994.59 1003.26 1065.82 1070.67 1096.72 1131.58 1157.08 1168.78 1216.76 1220.15 1234.22 1239.92 1245.08 1254.80 1285.93 1289.98 1297.38 1330.94 1351.72 1399.49 1406.86 1431.35 1437.66 1469.80 1476.12 1486.69 1489.46 1571.58 1652.18 1671.11 1678.66 1685.41 1737.84 1742.76 1769.57 1774.43 1780.08 1786.99 1810.53 1823.99 1871.19 1892.87 1901.43 1911.92 1929.44 1949.39 1958.65 1964.05 1984.34 2028.71 2030.62 2074.93 2093.16 2108.35 2119.35 2142.76 2227.43 2240.64 2243.42 2247.37 2311.36 2335.44 2388.14 3367.55 4473.14 4528.19 4603.87 4626.54 4632.14 4645.97 4651.78 4652.12 4656.40 4699.55 4714.57 4733.60 5442.08 Zero-point correction= 0.303051 (Hartree/Particle) Thermal correction to Energy= 0.328186 Thermal correction to Enthalpy= 0.329130 Thermal correction to Gibbs Free Energy= 0.243705 Sum of electronic and zero-point Energies= -1754.448118 Sum of electronic and thermal Energies= -1754.422984 Sum of electronic and thermal Enthalpies= -1754.422040 Sum of electronic and thermal Free Energies= -1754.507464 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.940 95.981 179.790 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.038 Vibrational 204.162 90.020 98.749 Vibration 1 0.593 1.987 7.597 Vibration 2 0.593 1.986 7.002 Vibration 3 0.593 1.984 5.918 Vibration 4 0.594 1.983 5.676 Vibration 5 0.595 1.980 5.108 Vibration 6 0.595 1.980 5.054 Vibration 7 0.596 1.974 4.505 Vibration 8 0.597 1.972 4.377 Vibration 9 0.601 1.959 3.742 Vibration 10 0.605 1.945 3.360 Vibration 11 0.611 1.924 2.964 Vibration 12 0.615 1.914 2.812 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.494 Vibration 15 0.627 1.874 2.385 Vibration 16 0.634 1.853 2.222 Vibration 17 0.648 1.808 1.946 Vibration 18 0.657 1.781 1.809 Vibration 19 0.676 1.723 1.577 Vibration 20 0.682 1.704 1.513 Vibration 21 0.687 1.689 1.463 Vibration 22 0.700 1.651 1.353 Vibration 23 0.722 1.589 1.197 Vibration 24 0.733 1.560 1.133 Vibration 25 0.746 1.523 1.059 Vibration 26 0.760 1.486 0.989 Vibration 27 0.766 1.470 0.962 Vibration 28 0.772 1.454 0.936 Vibration 29 0.804 1.372 0.811 Vibration 30 0.808 1.363 0.798 Vibration 31 0.818 1.339 0.766 Vibration 32 0.839 1.287 0.702 Vibration 33 0.853 1.255 0.664 Vibration 34 0.890 1.172 0.576 Vibration 35 0.896 1.160 0.563 Vibration 36 0.911 1.128 0.534 Vibration 37 0.920 1.108 0.515 Vibration 38 0.924 1.100 0.508 Vibration 39 0.936 1.075 0.486 Vibration 40 0.948 1.052 0.467 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.800513-112 -112.096632 -258.112033 Total V=0 0.198233D+28 27.297176 62.854071 Vib (Bot) 0.849621-128 -128.070775 -294.893857 Vib (Bot) 1 0.168252D+02 1.225960 2.822878 Vib (Bot) 2 0.124646D+02 1.095679 2.522894 Vib (Bot) 3 0.721735D+01 0.858378 1.976488 Vib (Bot) 4 0.638831D+01 0.805386 1.854469 Vib (Bot) 5 0.479154D+01 0.680475 1.566851 Vib (Bot) 6 0.466217D+01 0.668588 1.539481 Vib (Bot) 7 0.352744D+01 0.547459 1.260572 Vib (Bot) 8 0.330303D+01 0.518912 1.194839 Vib (Bot) 9 0.238355D+01 0.377225 0.868592 Vib (Bot) 10 0.195324D+01 0.290755 0.669488 Vib (Bot) 11 0.158373D+01 0.199682 0.459785 Vib (Bot) 12 0.145897D+01 0.164046 0.377729 Vib (Bot) 13 0.131565D+01 0.119142 0.274334 Vib (Bot) 14 0.122488D+01 0.088093 0.202842 Vib (Bot) 15 0.115204D+01 0.061468 0.141535 Vib (Bot) 16 0.104957D+01 0.021010 0.048377 Vib (Bot) 17 0.892076D+00 -0.049598 -0.114204 Vib (Bot) 18 0.820321D+00 -0.086016 -0.198060 Vib (Bot) 19 0.706980D+00 -0.150593 -0.346752 Vib (Bot) 20 0.677201D+00 -0.169283 -0.389788 Vib (Bot) 21 0.654423D+00 -0.184141 -0.424001 Vib (Bot) 22 0.605858D+00 -0.217629 -0.501110 Vib (Bot) 23 0.539930D+00 -0.267662 -0.616316 Vib (Bot) 24 0.513524D+00 -0.289439 -0.666458 Vib (Bot) 25 0.483668D+00 -0.315453 -0.726357 Vib (Bot) 26 0.456108D+00 -0.340932 -0.785025 Vib (Bot) 27 0.445510D+00 -0.351143 -0.808536 Vib (Bot) 28 0.435005D+00 -0.361506 -0.832399 Vib (Bot) 29 0.387092D+00 -0.412186 -0.949094 Vib (Bot) 30 0.381983D+00 -0.417956 -0.962379 Vib (Bot) 31 0.369687D+00 -0.432166 -0.995100 Vib (Bot) 32 0.345220D+00 -0.461905 -1.063574 Vib (Bot) 33 0.330918D+00 -0.480280 -1.105885 Vib (Bot) 34 0.297296D+00 -0.526810 -1.213026 Vib (Bot) 35 0.292701D+00 -0.533576 -1.228603 Vib (Bot) 36 0.281309D+00 -0.550816 -1.268301 Vib (Bot) 37 0.274063D+00 -0.562149 -1.294396 Vib (Bot) 38 0.271493D+00 -0.566241 -1.303818 Vib (Bot) 39 0.263005D+00 -0.580036 -1.335583 Vib (Bot) 40 0.255474D+00 -0.592653 -1.364634 Vib (Bot) 41 0.248978D+00 -0.603839 -1.390390 Vib (V=0) 0.210394D+12 11.323033 26.072247 Vib (V=0) 1 0.173326D+02 1.238865 2.852591 Vib (V=0) 2 0.129746D+02 1.113095 2.562997 Vib (V=0) 3 0.773465D+01 0.888441 2.045710 Vib (V=0) 4 0.690784D+01 0.839343 1.932658 Vib (V=0) 5 0.531755D+01 0.725712 1.671013 Vib (V=0) 6 0.518891D+01 0.715076 1.646523 Vib (V=0) 7 0.406270D+01 0.608815 1.401848 Vib (V=0) 8 0.384066D+01 0.584406 1.345643 Vib (V=0) 9 0.293543D+01 0.467672 1.076854 Vib (V=0) 10 0.251622D+01 0.400748 0.922757 Vib (V=0) 11 0.216079D+01 0.334612 0.770472 Vib (V=0) 12 0.204227D+01 0.310112 0.714060 Vib (V=0) 13 0.190746D+01 0.280456 0.645773 Vib (V=0) 14 0.182300D+01 0.260787 0.600483 Vib (V=0) 15 0.175587D+01 0.244491 0.562962 Vib (V=0) 16 0.166258D+01 0.220782 0.508370 Vib (V=0) 17 0.152264D+01 0.182598 0.420448 Vib (V=0) 18 0.146069D+01 0.164558 0.378909 Vib (V=0) 19 0.136592D+01 0.135426 0.311830 Vib (V=0) 20 0.134178D+01 0.127683 0.294000 Vib (V=0) 21 0.132357D+01 0.121747 0.280334 Vib (V=0) 22 0.128553D+01 0.109084 0.251174 Vib (V=0) 23 0.123588D+01 0.091978 0.211786 Vib (V=0) 24 0.121673D+01 0.085196 0.196170 Vib (V=0) 25 0.119565D+01 0.077606 0.178693 Vib (V=0) 26 0.117678D+01 0.070696 0.162784 Vib (V=0) 27 0.116969D+01 0.068069 0.156735 Vib (V=0) 28 0.116274D+01 0.065484 0.150782 Vib (V=0) 29 0.113233D+01 0.053973 0.124277 Vib (V=0) 30 0.112921D+01 0.052777 0.121522 Vib (V=0) 31 0.112183D+01 0.049926 0.114958 Vib (V=0) 32 0.110760D+01 0.044383 0.102195 Vib (V=0) 33 0.109959D+01 0.041230 0.094936 Vib (V=0) 34 0.108171D+01 0.034110 0.078542 Vib (V=0) 35 0.107937D+01 0.033172 0.076381 Vib (V=0) 36 0.107370D+01 0.030884 0.071113 Vib (V=0) 37 0.107018D+01 0.029459 0.067831 Vib (V=0) 38 0.106895D+01 0.028959 0.066681 Vib (V=0) 39 0.106495D+01 0.027330 0.062930 Vib (V=0) 40 0.106149D+01 0.025914 0.059670 Vib (V=0) 41 0.105856D+01 0.024716 0.056910 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277422D+08 7.443141 17.138466 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000843 -0.000000172 -0.000000406 2 9 -0.000000623 0.000001942 0.000000241 3 9 0.000000862 0.000000022 0.000000324 4 8 -0.000000867 0.000000081 -0.000000307 5 1 -0.000000998 0.000000484 -0.000000249 6 7 -0.000001176 -0.000000473 -0.000000542 7 7 -0.000000227 -0.000000490 -0.000000173 8 7 -0.000000527 -0.000000556 -0.000000319 9 7 0.000000243 -0.000000117 0.000000057 10 7 0.000001588 -0.000000521 0.000000479 11 6 -0.000000637 -0.000000416 -0.000000366 12 6 -0.000001095 -0.000000493 -0.000000549 13 6 -0.000000244 -0.000000607 -0.000000268 14 6 -0.000000244 0.000000040 -0.000000185 15 6 -0.000000146 0.000000567 0.000000047 16 6 -0.000000424 0.000001054 0.000000121 17 6 -0.000000222 0.000001485 0.000000283 18 6 0.000000388 0.000001559 0.000000539 19 6 0.000000696 0.000000749 0.000000502 20 6 0.000000454 0.000000555 0.000000281 21 6 0.000000078 -0.000000065 -0.000000089 22 6 -0.000000158 -0.000000129 -0.000000009 23 6 -0.000000631 -0.000000221 -0.000000253 24 6 -0.000000037 -0.000000259 -0.000000037 25 6 0.000000316 -0.000000292 0.000000053 26 6 0.000000048 -0.000000382 -0.000000057 27 6 0.000000374 -0.000000415 0.000000037 28 6 0.000000972 -0.000000417 0.000000283 29 6 0.000001237 -0.000000327 0.000000412 30 6 0.000000910 -0.000000241 0.000000283 31 6 0.000001316 -0.000000469 0.000000359 32 1 -0.000000541 -0.000000369 -0.000000307 33 1 -0.000001412 -0.000000572 -0.000000674 34 1 -0.000000914 0.000001031 -0.000000099 35 1 0.000000473 0.000001856 0.000000650 36 1 0.000000526 -0.000000059 0.000000185 37 1 -0.000000928 -0.000000279 -0.000000402 38 1 -0.000000404 -0.000000424 -0.000000262 39 1 0.000000173 -0.000000512 -0.000000065 40 1 0.000001706 -0.000000290 0.000000575 41 1 0.000001121 -0.000000187 0.000000373 42 1 0.000000219 -0.000000725 -0.000000093 43 1 -0.000000401 -0.000000946 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000630 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000156 RMS 0.000000022 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 --- 0.00049 0.00269 0.00381 0.00518 0.00680 Eigenvalues --- 0.00790 0.01098 0.01305 0.01526 0.01567 Eigenvalues --- 0.01682 0.01691 0.01743 0.01839 0.01881 Eigenvalues --- 0.02083 0.02111 0.02299 0.02318 0.02340 Eigenvalues --- 0.02445 0.02635 0.02660 0.02724 0.02740 Eigenvalues --- 0.02784 0.02867 0.03104 0.03286 0.03505 Eigenvalues --- 0.03693 0.04275 0.04346 0.04716 0.05204 Eigenvalues --- 0.05750 0.05795 0.06400 0.06464 0.07141 Eigenvalues --- 0.07258 0.07919 0.08337 0.09922 0.10813 Eigenvalues --- 0.10940 0.11127 0.11385 0.11496 0.11775 Eigenvalues --- 0.11918 0.12003 0.12062 0.12507 0.12876 Eigenvalues --- 0.13283 0.15182 0.15711 0.15772 0.16086 Eigenvalues --- 0.17642 0.17749 0.17881 0.18184 0.19165 Eigenvalues --- 0.19461 0.19543 0.19859 0.20386 0.21233 Eigenvalues --- 0.21839 0.22655 0.23375 0.23593 0.24913 Eigenvalues --- 0.25956 0.26962 0.27265 0.27414 0.28775 Eigenvalues --- 0.29484 0.30375 0.31444 0.33604 0.33649 Eigenvalues --- 0.34549 0.34719 0.35119 0.35661 0.36102 Eigenvalues --- 0.36381 0.36516 0.36854 0.36924 0.37079 Eigenvalues --- 0.37218 0.37344 0.37360 0.37828 0.37946 Eigenvalues --- 0.38128 0.38389 0.38520 0.40213 0.41875 Eigenvalues --- 0.42271 0.42414 0.43063 0.43660 0.45058 Eigenvalues --- 0.45965 0.45977 0.46733 0.47596 0.49501 Eigenvalues --- 0.51037 0.51503 0.51653 0.51811 0.52392 Eigenvalues --- 0.55077 0.60390 1.23911 Angle between quadratic step and forces= 74.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38115 0.00000 0.00000 0.00000 0.00000 3.38115 R2 3.20189 0.00000 0.00000 0.00000 0.00000 3.20189 R3 2.56469 -0.00000 0.00000 -0.00000 -0.00000 2.56469 R4 2.61720 -0.00000 0.00000 -0.00000 -0.00000 2.61720 R5 1.83163 0.00000 0.00000 0.00000 0.00000 1.83163 R6 2.68163 0.00000 0.00000 0.00000 0.00000 2.68163 R7 2.57932 0.00000 0.00000 0.00000 0.00000 2.57932 R8 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R9 2.57739 -0.00000 0.00000 -0.00000 -0.00000 2.57739 R10 2.50219 0.00000 0.00000 0.00000 0.00000 2.50219 R11 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R12 2.73963 -0.00000 0.00000 -0.00000 -0.00000 2.73963 R13 2.54467 0.00000 0.00000 -0.00000 -0.00000 2.54467 R14 2.53754 0.00000 0.00000 0.00000 0.00000 2.53754 R15 2.19936 0.00000 0.00000 0.00000 0.00000 2.19936 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94758 -0.00000 0.00000 -0.00000 -0.00000 2.94758 R19 2.05427 -0.00000 0.00000 -0.00000 -0.00000 2.05427 R20 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R21 2.96914 -0.00000 0.00000 0.00000 0.00000 2.96914 R22 2.80779 0.00000 0.00000 0.00000 0.00000 2.80779 R23 2.64852 -0.00000 0.00000 -0.00000 -0.00000 2.64852 R24 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R25 2.62678 -0.00000 0.00000 -0.00000 -0.00000 2.62678 R26 2.04578 -0.00000 0.00000 -0.00000 -0.00000 2.04578 R27 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R28 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R29 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R30 2.59059 -0.00000 0.00000 -0.00000 -0.00000 2.59059 R31 2.61260 0.00000 0.00000 0.00000 0.00000 2.61260 R32 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R33 2.66113 0.00000 0.00000 -0.00000 -0.00000 2.66113 R34 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R35 2.78855 0.00000 0.00000 0.00000 0.00000 2.78855 R36 2.65562 0.00000 0.00000 0.00000 0.00000 2.65562 R37 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R38 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R39 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R40 2.65511 -0.00000 0.00000 -0.00000 -0.00000 2.65511 R41 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R42 2.65669 -0.00000 0.00000 -0.00000 -0.00000 2.65669 R43 2.70762 -0.00000 0.00000 -0.00000 -0.00000 2.70762 R44 2.62262 0.00000 0.00000 0.00000 0.00000 2.62262 R45 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R46 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 A1 1.55059 0.00000 0.00000 -0.00000 -0.00000 1.55059 A2 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 A3 1.78921 -0.00000 0.00000 -0.00000 -0.00000 1.78921 A4 1.78543 0.00000 0.00000 0.00000 0.00000 1.78543 A5 1.91149 0.00000 0.00000 -0.00000 -0.00000 1.91149 A6 2.11311 -0.00000 0.00000 -0.00000 -0.00000 2.11311 A7 2.25829 -0.00000 0.00000 0.00000 0.00000 2.25829 A8 1.96381 -0.00000 0.00000 -0.00000 -0.00000 1.96381 A9 2.01100 -0.00000 0.00000 -0.00000 -0.00000 2.01100 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21423 -0.00000 0.00000 -0.00000 -0.00000 2.21423 A14 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A15 1.96653 0.00000 0.00000 0.00000 0.00000 1.96653 A16 1.87660 0.00000 0.00000 0.00000 0.00000 1.87660 A17 1.90444 -0.00000 0.00000 0.00000 0.00000 1.90444 A18 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A19 1.88391 -0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A21 1.83082 -0.00000 0.00000 -0.00000 -0.00000 1.83082 A22 1.95349 0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.95496 -0.00000 0.00000 -0.00000 -0.00000 1.95496 A24 1.93580 0.00000 0.00000 0.00000 0.00000 1.93580 A25 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A26 1.86524 -0.00000 0.00000 -0.00000 -0.00000 1.86523 A27 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A28 2.12837 -0.00000 0.00000 -0.00000 -0.00000 2.12837 A29 2.05628 0.00000 0.00000 0.00000 0.00000 2.05628 A30 2.07415 -0.00000 0.00000 0.00000 0.00000 2.07415 A31 2.13523 0.00000 0.00000 0.00000 0.00000 2.13523 A32 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A33 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 A34 2.08784 -0.00000 0.00000 -0.00000 -0.00000 2.08784 A35 2.13191 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A36 2.07309 -0.00000 0.00000 -0.00000 -0.00000 2.07309 A37 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 A38 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A39 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A40 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A41 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 A42 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A43 2.23740 -0.00000 0.00000 0.00000 0.00000 2.23740 A44 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 A45 2.01003 -0.00000 0.00000 -0.00000 -0.00000 2.01003 A46 1.96152 -0.00000 0.00000 -0.00000 -0.00000 1.96152 A47 2.19342 -0.00000 0.00000 -0.00000 -0.00000 2.19342 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.95324 -0.00000 0.00000 -0.00000 -0.00000 1.95324 A50 2.09845 0.00000 0.00000 -0.00000 -0.00000 2.09845 A51 2.23148 0.00000 0.00000 0.00000 0.00000 2.23148 A52 1.99557 0.00000 0.00000 0.00000 0.00000 1.99557 A53 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A54 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 A55 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A56 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A57 2.07763 -0.00000 0.00000 -0.00000 -0.00000 2.07763 A58 2.10652 -0.00000 0.00000 0.00000 0.00000 2.10652 A59 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A60 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A63 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A64 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A65 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A66 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A67 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A68 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A69 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A70 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A71 2.08018 0.00000 0.00000 -0.00000 -0.00000 2.08018 A72 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00669 -0.00000 0.00000 0.00000 0.00000 -0.00669 D2 3.08657 -0.00000 0.00000 -0.00000 -0.00000 3.08657 D3 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D4 3.13753 0.00000 0.00000 0.00000 0.00000 3.13754 D5 -2.91183 -0.00000 0.00000 -0.00000 -0.00000 -2.91183 D6 -0.81134 0.00000 0.00000 0.00000 0.00000 -0.81134 D7 1.28323 -0.00000 0.00000 -0.00000 -0.00000 1.28323 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D10 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D11 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D12 -0.00316 -0.00000 0.00000 0.00000 0.00000 -0.00316 D13 -3.12089 -0.00000 0.00000 -0.00000 -0.00000 -3.12089 D14 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D15 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D16 0.00479 0.00000 0.00000 0.00000 0.00000 0.00479 D17 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D18 3.11993 0.00000 0.00000 0.00000 0.00000 3.11993 D19 -0.02175 0.00000 0.00000 0.00000 0.00000 -0.02175 D20 1.78944 0.00000 0.00000 0.00000 0.00000 1.78944 D21 -0.32658 0.00000 0.00000 0.00000 0.00000 -0.32658 D22 -2.40153 0.00000 0.00000 0.00000 0.00000 -2.40153 D23 -1.32304 0.00000 0.00000 -0.00000 -0.00000 -1.32304 D24 2.84412 -0.00000 0.00000 -0.00000 -0.00000 2.84412 D25 0.76916 0.00000 0.00000 0.00000 0.00000 0.76916 D26 0.01021 0.00000 0.00000 -0.00000 -0.00000 0.01021 D27 -3.08515 0.00000 0.00000 0.00000 0.00000 -3.08515 D28 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D29 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D30 1.12981 0.00000 0.00000 -0.00000 -0.00000 1.12981 D31 -0.98237 -0.00000 0.00000 -0.00000 -0.00000 -0.98237 D32 -3.04527 -0.00000 0.00000 -0.00000 -0.00000 -3.04527 D33 -3.06110 0.00000 0.00000 -0.00000 -0.00000 -3.06110 D34 1.10990 -0.00000 0.00000 -0.00000 -0.00000 1.10990 D35 -0.95300 -0.00000 0.00000 -0.00000 -0.00000 -0.95300 D36 -0.97421 0.00000 0.00000 -0.00000 -0.00000 -0.97421 D37 -3.08639 -0.00000 0.00000 -0.00000 -0.00000 -3.08639 D38 1.13390 -0.00000 0.00000 -0.00000 -0.00000 1.13390 D39 -0.03798 -0.00000 0.00000 0.00000 0.00000 -0.03798 D40 -3.12870 -0.00000 0.00000 0.00000 0.00000 -3.12870 D41 2.00016 -0.00000 0.00000 0.00000 0.00000 2.00016 D42 -1.09056 0.00000 0.00000 0.00000 0.00000 -1.09056 D43 -2.18427 0.00000 0.00000 0.00000 0.00000 -2.18427 D44 1.00819 0.00000 0.00000 0.00000 0.00000 1.00820 D45 0.12625 -0.00000 0.00000 -0.00000 -0.00000 0.12625 D46 -3.01605 -0.00000 0.00000 -0.00000 -0.00000 -3.01605 D47 -1.90584 0.00000 0.00000 -0.00000 -0.00000 -1.90584 D48 1.23505 0.00000 0.00000 -0.00000 -0.00000 1.23505 D49 2.27162 -0.00000 0.00000 -0.00000 -0.00000 2.27162 D50 -0.87068 -0.00000 0.00000 -0.00000 -0.00000 -0.87068 D51 -3.11197 0.00000 0.00000 0.00000 0.00000 -3.11197 D52 -0.02278 0.00000 0.00000 -0.00000 -0.00000 -0.02278 D53 -0.01918 0.00000 0.00000 0.00000 0.00000 -0.01918 D54 3.07001 -0.00000 0.00000 -0.00000 -0.00000 3.07001 D55 0.04905 0.00000 0.00000 0.00000 0.00000 0.04905 D56 -3.13210 -0.00000 0.00000 -0.00000 -0.00000 -3.13210 D57 -3.04282 0.00000 0.00000 0.00000 0.00000 -3.04282 D58 0.05921 -0.00000 0.00000 0.00000 0.00000 0.05921 D59 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D60 -0.04660 -0.00000 0.00000 -0.00000 -0.00000 -0.04660 D61 0.05175 0.00000 0.00000 0.00000 0.00000 0.05175 D62 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D63 -3.11554 -0.00000 0.00000 0.00000 0.00000 -3.11554 D64 0.07475 0.00000 0.00000 0.00000 0.00000 0.07475 D65 0.07457 0.00000 0.00000 0.00000 0.00000 0.07457 D66 -3.01833 0.00000 0.00000 0.00000 0.00000 -3.01833 D67 -0.03479 -0.00000 0.00000 -0.00000 -0.00000 -0.03479 D68 3.05576 -0.00000 0.00000 -0.00000 -0.00000 3.05576 D69 3.06940 -0.00000 0.00000 -0.00000 -0.00000 3.06940 D70 -0.03178 0.00000 0.00000 0.00000 0.00000 -0.03178 D71 0.06545 0.00000 0.00000 0.00000 0.00000 0.06545 D72 -3.12877 -0.00000 0.00000 0.00000 0.00000 -3.12877 D73 -3.07545 0.00000 0.00000 0.00000 0.00000 -3.07545 D74 0.01352 -0.00000 0.00000 0.00000 0.00000 0.01352 D75 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D76 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D77 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D78 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D79 -3.09415 0.00000 0.00000 -0.00000 -0.00000 -3.09415 D80 0.04765 0.00000 0.00000 -0.00000 -0.00000 0.04764 D81 0.05663 -0.00000 0.00000 -0.00000 -0.00000 0.05663 D82 -3.08476 -0.00000 0.00000 -0.00000 -0.00000 -3.08476 D83 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D84 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D85 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D86 -3.13554 0.00000 0.00000 -0.00000 -0.00000 -3.13554 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D89 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D90 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D94 -0.00329 -0.00000 0.00000 0.00000 0.00000 -0.00329 D95 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D97 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D98 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D99 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D101 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.350853D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7892 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6944 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3572 -DE/DX = 0.0 ! ! R4 R(3,20) 1.385 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4191 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3245 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.352 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4498 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3466 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3428 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5598 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5712 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4858 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3987 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3985 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3878 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0895 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3709 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3825 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4082 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0808 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4756 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0839 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.084 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8421 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.3872 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5143 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2977 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5206 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.072 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3903 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5182 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2217 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2128 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5641 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.445 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8662 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6888 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6739 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.521 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1161 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.8937 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9402 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6739 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8985 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9265 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0109 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9131 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.2883 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.8701 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1758 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9468 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.816 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8399 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3398 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7539 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1699 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6246 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1492 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.7794 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.3095 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8487 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.9378 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1911 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4603 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.3104 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1935 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.64 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1664 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3869 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6737 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8802 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9124 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2325 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8542 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3375 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.317 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3436 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5903 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3706 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0392 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6947 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.789 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5159 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7901 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2196 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9902 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9808 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9751 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0441 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7654 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.95 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2846 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7297 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1855 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0848 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0125 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9887 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3833 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8477 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0881 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7675 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8353 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4863 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.5236 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1214 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6974 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2325 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7731 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1813 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.814 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0362 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5474 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2745 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7309 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.759 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2463 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.5275 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7116 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.5977 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.8048 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.956 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0699 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5849 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7662 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5278 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9434 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7335 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2855 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.481 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3884 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5926 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6028 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.818 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.837 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9675 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1762 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2615 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6009 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4845 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1493 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7653 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2336 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.8069 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.1965 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.763 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.1542 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.8863 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.3025 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.3054 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0988 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.8983 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.8104 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.4561 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.3407 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3928 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.929 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6701 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9649 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7762 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5075 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.2829 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.2723 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.9373 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9934 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.0823 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.8637 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.8209 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7499 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.2655 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2101 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7745 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2262 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7276 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4231 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0783 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2816 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7298 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.2447 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.7439 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8746 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3579 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.114 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6534 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8835 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0526 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1054 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9584 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.038 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9614 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7347 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1887 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0482 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9726 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8753 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1038 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0568 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9707 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9641 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0085 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0208 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9564 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9517 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0161 -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 0.517233D+01 0.131467D+02 0.438528D+02 x 0.138181D+00 0.351221D+00 0.117155D+01 y -0.407851D+01 -0.103665D+02 -0.345791D+02 z 0.317799D+01 0.807763D+01 0.269441D+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 0.636355D+03 0.942981D+02 0.104921D+03 aniso 0.974367D+03 0.144386D+03 0.160651D+03 xx 0.225179D+03 0.333680D+02 0.371269D+02 yx -0.650675D+02 -0.964201D+01 -0.107282D+02 yy 0.525976D+03 0.779416D+02 0.867218D+02 zx 0.185684D+02 0.275156D+01 0.306152D+01 zy -0.291976D+03 -0.432664D+02 -0.481403D+02 zz 0.115791D+04 0.171585D+03 0.190914D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.85446664 17.76877279 1.13804675 9 -0.54957575 10.68760696 -9.52279539 9 5.49340904 19.05810280 -9.43089242 8 4.94308378 14.41939342 -2.86768061 1 3.14911918 14.10417485 -2.67479715 7 9.99136952 9.64064507 -6.81980844 7 9.44259933 13.33494673 -8.93291303 7 8.98792637 13.65171716 -6.41579825 7 3.25265067 22.06070960 -1.24489033 7 -0.68371759 34.47343103 4.93196382 6 10.03405473 10.90732392 -9.06627580 6 9.31994281 11.42833375 -5.20188705 6 8.21436532 16.08122013 -5.41344771 6 5.32720003 16.20353707 -4.83248384 6 3.73114836 15.55155080 -7.24977621 6 2.23300558 13.36820966 -7.30693276 6 0.89513577 12.80651239 -9.49658808 6 0.91411092 14.40087883 -11.60424254 6 2.44867452 16.52732585 -11.56509170 6 3.83278954 17.03522308 -9.43496611 6 4.60028660 18.80094523 -4.05224895 6 3.89474476 19.63708296 -1.67974941 6 2.98651564 20.37815725 2.77812801 6 2.75660097 22.51048388 1.20271208 6 2.02127597 25.06554943 2.04350200 6 1.59437870 25.61778122 4.60574797 6 0.89871210 28.03418882 5.35760152 6 0.61872986 29.95122491 3.54206700 6 1.04452457 29.42008403 0.97407138 6 1.73867951 26.99897397 0.24295892 6 -0.09977002 32.44649670 4.30927140 1 10.52483917 10.02178129 -10.84157439 1 9.05486305 11.22126359 -3.18945392 1 2.15048760 12.05626241 -5.73938726 1 -0.34635375 13.96203761 -13.17183563 1 4.61994809 20.23795033 -5.51216909 1 2.67016394 20.26846330 4.79291246 1 1.80718543 24.17080857 6.03971975 1 0.57420349 28.44433676 7.33810112 1 0.82909035 30.90024027 -0.42593578 1 2.06788060 26.57858027 -1.73313907 1 8.70864956 17.50985858 -6.80438089 1 9.23253799 16.44201497 -3.65485927 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.517233D+01 0.131467D+02 0.438528D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.517233D+01 0.131467D+02 0.438528D+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 0.636355D+03 0.942981D+02 0.104921D+03 aniso 0.974367D+03 0.144386D+03 0.160651D+03 xx 0.223410D+03 0.331060D+02 0.368354D+02 yx -0.408158D+02 -0.604827D+01 -0.672961D+01 yy 0.635063D+03 0.941066D+02 0.104708D+03 zx 0.357557D+02 0.529845D+01 0.589532D+01 zy 0.377439D+03 0.559307D+02 0.622313D+02 zz 0.105059D+04 0.155682D+03 0.173219D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1775760947,5.3331935 725,7.7299063446\F,-0.3515223121,7.4472242794,1.3711694184\F,2.9039712 19,10.1741229955,4.8083765211\O,2.6736356113,5.9223879501,5.0145085733 \H,1.7252803655,5.7269530443,4.9710526024\N,5.2550231527,6.0514824514, 1.6641265703\N,4.9603905628,8.1314486559,2.5263563922\N,4.757666617,7. 1810606865,3.4833714171\N,1.855197287,7.7198399188,8.7545286458\N,-0.0 53885107,9.1539884844,15.9979612501\C,5.25458884,7.4013017818,1.461659 4301\C,4.9350933612,5.9533990346,2.9456144688\C,4.3794428238,7.5479593 313,4.8339678908\C,2.8613539788,7.3254031367,5.1147166687\C,1.97845748 55,8.1109083216,4.0792736462\C,1.1701409759,7.4140165175,3.1708266689\ C,0.4276496312,8.1356957955,2.2434219128\C,0.4188991476,9.5340491336,2 .2231574491\C,1.2458328073,10.2201939497,3.101494993\C,2.0115721685,9. 5061689666,3.9864414792\C,2.5058234168,7.8399376372,6.4624973489\C,2.1 719458379,7.1171483154,7.5927555191\C,1.7596831782,5.4918628572,9.3642 465564\C,1.6305230754,6.8414473224,9.7450260588\C,1.2711069726,7.31687 88708,11.0949460662\C,1.0853386785,6.4244631986,12.1644932307\C,0.7446 848796,6.8921637297,13.4270782257\C,0.5841606858,8.2715473762,13.64065 9696\C,0.7694101337,9.173216968,12.5780593055\C,1.1095251049,8.6953213 201,11.3202771916\C,0.2321909471,8.7583449481,14.9414662897\H,5.482973 553,7.8573392203,0.5079945737\H,4.8219015615,5.0444659478,3.5172752756 \H,1.1395953768,6.3324868226,3.1342248312\H,-0.2730067259,10.036668828 8,1.5481783076\H,2.5055065443,8.916814724,6.587163735\H,1.6200770612,4 .6132780398,9.978028879\H,1.2081823891,5.3567756217,12.0239444494\H,0. 6038690216,6.1969703419,14.2467430039\H,0.6458859265,10.2375109817,12. 7435349172\H,1.2528144931,9.3853767773,10.497701954\H,4.6310919709,8.5 966052229,4.970863536\H,4.9453512067,6.9385759201,5.5419057059\\Versio n=ES64L-G16RevA.03\HF=-1754.7511696\RMSD=1.247e-09\RMSF=6.301e-07\Zero Point=0.3030513\Thermal=0.3281855\Dipole=0.138181,-4.0785145,3.1779854 \DipoleDeriv=0.1663608,0.2337475,-0.2480306,0.1037756,-0.0601566,-0.39 13667,0.1142973,-0.9564346,1.343326,-0.7438029,-0.0980158,-1.1458552,- 0.5872526,-0.0715964,-1.4675706,-0.6877055,-0.0011576,-1.6323644,-0.65 07075,-0.7975367,0.4001537,-0.2878557,-0.8352297,0.2441066,-0.3076836, -0.8778303,0.4223558,-0.477465,-0.1497575,0.2381149,-0.0279727,-0.8283 923,-0.3608681,0.119519,-0.3005207,-0.3339436,0.1669181,0.0272323,0.02 1718,0.016588,0.3486229,0.0910433,0.0101617,0.11702,0.2168698,-0.43712 07,0.0419785,0.1300996,-0.0521238,-0.5690807,0.043774,0.3307729,-0.095 7628,-0.9250318,-0.2762548,-0.0057424,0.0056074,0.2019383,-0.6455479,- 0.3633355,-0.1445116,0.0318868,-0.0022805,-0.3530871,0.1218775,0.13537 08,0.1283256,-0.0883209,-0.1515526,0.3976774,-0.2810333,-0.79193,-0.25 67826,0.224972,-0.1980651,0.0216529,-0.3415773,-1.1162719,0.1042296,-1 .0081364,0.8384896,-0.4388895,0.0234663,0.1600021,0.0391045,-0.4147271 ,-0.229283,0.1040468,-0.0970165,-0.9952287,0.0448643,0.0149946,-0.0605 748,0.1493822,0.5093172,-0.2344684,-0.0008385,-0.1528924,0.3407832,0.1 984161,-0.053917,-0.198645,-0.3278009,0.4247442,0.4509409,-0.313869,0. 2095063,0.7171581,0.7300352,-0.2759049,-0.2589143,0.0467018,0.0957382, 0.1534128,-0.3785845,0.0713715,1.0174163,0.1426966,0.4863416,-1.005060 2,-0.1775819,0.9423125,-0.025372,0.0920351,0.5116136,-1.02103,0.083575 3,-0.5549024,1.556999,0.0446583,-0.0398441,0.0366816,0.1619737,-0.4951 294,1.1706053,-0.2183999,-0.0980435,-0.1099073,0.014301,0.0989674,-0.1 621369,-0.067464,-0.0022025,-0.6660448,0.6239964,0.4592254,0.4861516,0 .6409023,0.107906,1.5879295,0.7277349,0.156116,1.5820706,0.0781296,-0. 1912375,0.3617359,-0.6082592,1.3409337,-2.7130609,0.2052947,-0.4334077 ,0.6780865,-0.3461372,-0.6110081,0.7490678,0.8636457,-3.1266087,4.9294 646,0.1490138,-0.5277364,0.538105,0.5387719,1.6913999,-1.6510847,-0.07 64406,1.8108761,-2.3914705,0.103083,1.7541779,-2.1065292,-0.101656,0.1 081329,-0.1108944,-0.008251,0.2308621,-0.7054523,-0.3228815,-0.5560353 ,1.8757888,-0.0027509,-0.1373618,0.4231377,-0.2499933,0.813377,0.39333 23,0.2003525,0.4229202,-1.1892622,-0.0590448,-0.4465186,0.6566701,0.01 32903,0.7980784,-1.6871752,-0.2779167,1.6645452,-2.742822,0.1944735,-0 .0020559,-0.3463256,0.0146567,-1.5266676,3.9592939,-0.1968853,0.278271 ,0.8784578,0.0422421,-0.0000075,-0.0752124,0.0246446,0.1433468,-0.0305 973,0.0069474,0.0069752,0.3618773,-0.1243954,-0.0713886,0.1050507,-0.0 129511,0.1598077,-0.2209613,0.0105624,0.2014369,-0.5311141,-0.0736258, 0.0421625,-0.0984626,-0.0217926,-0.0221815,0.1634771,-0.0420074,-0.204 8039,0.3069038,0.0261544,0.0135783,0.1716646,0.038424,0.2041428,-0.417 5881,0.0864222,-0.1088571,-0.5199308,-0.0752467,-0.0790404,-0.0225418, -0.0071749,0.0980711,0.0183928,-0.0435963,0.2537805,-0.0134964,-0.1199 941,0.0642967,0.0434195,0.0250192,-0.2349129,-0.0584013,0.0109802,-0.2 254892,-0.2700071,0.2568402,-0.0465736,-0.2526006,-0.0665959,0.157558, 0.3831516,-0.1736775,0.2108126,1.1153781,0.1415231,-0.0187576,0.034406 8,-0.0086666,0.0632836,0.0559574,0.0485875,0.0520339,-0.0028243,0.1771 086,-0.0147138,0.0044772,-0.0202893,0.0913551,0.0497357,0.0068183,0.04 15026,0.0814424,0.1688111,0.0106928,0.0155652,-0.0295374,0.004528,-0.1 006409,-0.0235511,0.0094545,0.1510845,0.0343494,0.0625964,-0.0947714,0 .0683467,0.0496218,0.1236082,-0.1940805,0.2183345,-0.3658942,0.1427207 ,-0.0217474,-0.0008072,0.0563306,0.01,0.0757217,0.0242525,0.0061934,0. 0774904,0.1811434,-0.0354176,0.0509323,-0.0121319,0.1982552,-0.0559653 ,0.0189579,0.0422128,0.1355033,0.1283119,0.0406957,-0.0097108,0.025680 8,-0.0649112,-0.0505094,0.0161648,-0.09501,0.1887955,0.1363332,-0.0118 655,0.0377905,-0.009789,0.049919,0.0759687,0.0274516,0.083255,-0.04088 83,0.1354659,0.0211753,0.0273328,0.022933,-0.0293629,-0.0693699,0.0147 233,-0.0233783,0.0540161,0.1340649,-0.0072158,-0.0129524,-0.0084931,0. 0603971,0.1379299,0.0127798,0.0575471,0.1131431,0.1214064,0.0000486,0. 0116319,-0.0387569,0.0294864,-0.0285011,0.050084,0.0242003,0.0218688,- 0.0393524,0.0401151,0.0733169,0.0794083,0.0576094,0.0579967,0.0203288, 0.0176666,-0.0763933\Polar=225.1786597,-65.067484,525.9762309,18.56844 1,-291.9759261,1157.9113785\Quadrupole=31.6322937,-79.6849277,48.05263 41,-7.2454217,30.3969377,-21.0132399\PG=C01 [X(C21H13F2N5O1S1)]\NImag= 0\\0.06055453,-0.01553955,0.24659861,-0.06855306,0.04265900,0.31421693 ,-0.00023002,-0.00020002,0.00111107,0.14645033,-0.00044976,0.00000948, 0.00170892,0.09225392,0.14387711,-0.00033851,-0.00022750,0.00154359,0. 14063115,0.10162275,0.18156666,0.00038802,-0.00033884,-0.00182355,-0.0 0381039,-0.00212046,-0.00151039,0.14660692,0.00020071,0.00014391,-0.00 103109,-0.00164175,-0.00091040,-0.00162266,0.08081243,0.13681058,0.000 64271,0.00022973,-0.00248619,-0.00103928,-0.00077583,-0.00209585,0.114 27890,0.06524556,0.13049524,-0.00246954,0.00033919,-0.00066194,-0.0002 4930,0.00001782,0.00002670,0.00064562,-0.00011086,-0.00001925,0.597997 70,-0.00018875,-0.00182655,0.00209979,0.00058787,0.00057916,0.00072354 ,0.00011742,0.00005348,0.00030033,0.11003081,0.36030502,0.00215862,0.0 0013006,-0.00453107,-0.00005612,0.00052588,0.00015283,-0.00057324,-0.0 0037801,-0.00041178,0.02636784,0.03133940,0.07504656,-0.00009908,-0.00 011267,-0.00129283,0.00000474,-0.00014358,-0.00008063,0.00005008,-0.00 002549,0.00002859,-0.48826120,-0.10395781,-0.02250377,0.49081052,0.000 53052,0.00108949,-0.00049592,-0.00047986,-0.00022073,-0.00048897,0.000 40857,0.00035556,0.00028404,-0.05236765,-0.05574525,-0.00550594,0.0984 7490,0.07418156,-0.00230038,0.00065540,-0.00366269,0.00016675,-0.00023 594,0.00014302,0.00002936,-0.00008189,0.00012127,-0.02013586,-0.008232 91,-0.00180716,0.02455008,0.00757789,0.01140752,0.00000089,0.00007239, -0.00011164,-0.00006369,-0.00006039,-0.00007526,-0.00007461,0.00014054 ,0.00006739,-0.00051848,-0.00006833,0.00016622,-0.00002981,0.00000493, 0.00012081,0.13225763,-0.00001423,0.00009464,-0.00001693,0.00000597,-0 .00006204,-0.00005766,0.00038441,0.00017636,0.00033778,0.00008585,0.00 035678,-0.00019783,-0.00001654,0.00010299,0.00007390,-0.01621286,0.486 61003,-0.00005852,-0.00040037,0.00036245,0.00035496,0.00043425,0.00049 072,0.00011616,-0.00042292,-0.00029375,0.00056760,0.00095543,0.0004800 2,0.00001780,0.00000455,-0.00020414,-0.11544380,0.00573031,0.55778639, -0.00000749,0.00006841,-0.00014164,-0.00013108,-0.00010653,-0.00013085 ,-0.00007725,-0.00028513,-0.00035794,-0.00020508,0.00011623,0.00024340 ,0.00000919,0.00007765,0.00002853,0.03033680,0.02410917,0.00642203,0.1 3009782,-0.00006432,-0.00026873,0.00028623,0.00029547,0.00025950,0.000 32821,0.00019443,-0.00007368,0.00005580,0.00012714,0.00046499,0.000186 63,-0.00006034,0.00006178,0.00003027,0.00213632,-0.08081318,0.00811575 ,-0.03660594,0.52263536,0.00002131,0.00023427,-0.00015079,-0.00013286, -0.00016723,-0.00021415,0.00040547,0.00039968,0.00030767,0.00055655,0. 00002356,-0.00050099,0.00014734,0.00001595,-0.00001467,0.00919850,-0.0 8216514,0.00790569,-0.10498066,0.07997335,0.50336408,-0.00004888,0.000 39136,-0.00017510,-0.00031559,-0.00048925,-0.00047655,0.00075139,0.000 27653,0.00053978,0.00194721,0.00109825,0.00016119,0.00032862,0.0003310 0,-0.00026364,0.01455030,0.00204386,0.02903821,-0.06932999,-0.00458733 ,0.02113342,0.18861174,0.00000086,-0.00014020,0.00006440,0.00003591,0. 00015210,0.00011608,0.00041994,-0.00036996,0.00020893,-0.00007683,0.00 060713,0.00054393,0.00002187,-0.00000462,0.00001592,0.02245459,-0.0120 1105,-0.08345745,-0.01903766,-0.18103393,0.09569210,-0.04306572,0.6400 9537,-0.00007587,-0.00054824,0.00025978,0.00033281,0.00048988,0.000480 29,-0.00042988,-0.00012346,-0.00050898,-0.00215277,-0.00150475,0.00056 728,-0.00039132,-0.00013945,0.00053247,0.02710859,0.00380015,-0.084434 54,0.02183599,0.03534009,-0.15221173,-0.16195229,0.08514490,0.73558955 ,0.01059580,0.01051209,0.01133553,-0.00011329,-0.00022494,-0.00020399, -0.00004837,0.00014105,0.00015933,0.00065431,0.00049886,0.00032006,-0. 00022680,0.00022955,0.00021771,0.00003525,0.00011371,-0.00034391,0.000 10252,-0.00021631,0.00024344,0.00058792,-0.00015326,-0.00051933,0.1213 0443,0.00175488,-0.05664759,0.00170532,-0.00060975,-0.00115124,-0.0008 8398,0.00126951,0.00066937,0.00135455,0.00050959,-0.00017039,-0.000543 57,0.00008896,0.00012131,0.00004764,0.00000099,-0.00005074,0.00005173, 0.00004863,-0.00001196,-0.00005443,-0.00026180,0.00005976,0.00012890,- 0.00221991,0.44060553,0.01253062,-0.04060115,-0.02923892,0.00112205,0. 00145721,0.00153275,-0.00074680,-0.00106558,-0.00208358,-0.00059147,0. 00179569,-0.00229420,0.00028344,-0.00050228,0.00138678,-0.00002370,-0. 00006082,0.00026193,-0.00012156,0.00024283,-0.00029320,0.00033365,0.00 022297,0.00024284,-0.12316367,-0.03233075,0.57018788,-0.00000666,0.000 02093,0.00007389,0.00004054,0.00006187,0.00005601,-0.00005393,-0.00004 016,-0.00006128,-0.00002380,0.00003424,0.00000885,-0.00000459,-0.00001 446,-0.00000705,-0.00000277,-0.00000068,0.00001392,-0.00000410,0.00001 043,-0.00000630,-0.00000918,0.00000334,0.00001314,-0.00002235,0.000165 16,-0.00014180,0.09404588,0.00003301,-0.00004705,-0.00011513,-0.000053 06,-0.00008197,-0.00007399,0.00007472,0.00005559,0.00008376,0.00003222 ,-0.00004205,-0.00001308,0.00000556,0.00001855,0.00001047,0.00000396,0 .00000151,-0.00001864,0.00000589,-0.00001354,0.00000872,0.00001322,-0. 00000456,-0.00001763,-0.00001116,-0.00024463,0.00012455,-0.10180968,0. 15864374,0.00007797,-0.00007591,-0.00026829,-0.00014541,-0.00022404,-0 .00020237,0.00020047,0.00014806,0.00022484,0.00008617,-0.00012032,-0.0 0003212,0.00001478,0.00005205,0.00002615,0.00001102,0.00000294,-0.0000 5140,0.00001619,-0.00003856,0.00002408,0.00003657,-0.00001278,-0.00004 924,-0.00007632,-0.00061896,0.00046434,-0.27169336,0.37678028,1.023667 69,0.00000782,0.00003857,-0.00000110,-0.00000156,-0.00000652,0.0000161 7,0.00000463,0.00004407,0.00003627,0.00017707,-0.00000696,-0.00016469, 0.00003466,0.00000271,-0.00003841,-0.08139566,0.00194057,0.00653785,-0 .09465679,0.03226794,0.05769545,0.00401340,-0.00542243,0.03492205,0.00 003511,-0.00001323,-0.00003440,-0.00000051,0.00000067,0.00000181,0.199 79442,-0.00003425,-0.00022278,0.00013318,0.00013222,0.00020341,0.00021 592,-0.00006191,-0.00023137,-0.00025441,-0.00020951,0.00051034,0.00064 938,-0.00001049,0.00007691,-0.00004232,0.00076686,-0.27741030,0.027427 22,0.04058797,-0.19055383,-0.14329521,0.00284431,-0.01454264,-0.015787 33,-0.00023352,0.00005680,0.00019513,0.00000600,-0.00000856,-0.0000227 4,0.00597011,0.62840136,0.00000295,-0.00013765,0.00007860,0.00005899,0 .00014992,0.00015670,-0.00028316,-0.00026335,-0.00031199,0.00006483,-0 .00005192,0.00012800,-0.00001701,-0.00002014,-0.00003722,0.00694986,0. 02185077,-0.10799412,0.05694401,-0.11152252,-0.28595530,0.03206301,0.0 2721379,-0.12237855,-0.00012074,0.00006385,-0.00003033,0.00000193,-0.0 0000284,-0.00000780,-0.17382673,-0.08957424,0.85333734,0.00000153,-0.0 0004304,0.00017014,0.00010429,0.00006456,0.00011267,-0.00001772,-0.000 13827,-0.00010220,-0.00086737,0.00087678,0.00128095,-0.00001011,-0.000 02400,-0.00025120,-0.09571720,-0.00531558,0.07326852,0.01537107,0.0078 2303,0.00861471,-0.07230581,0.02373846,0.01871131,0.00002231,-0.000031 77,0.00000504,0.00000378,-0.00000513,-0.00001406,0.00968062,-0.0252154 1,0.01166083,0.17946877,0.00005222,0.00050282,-0.00042505,-0.00042396, -0.00047415,-0.00057262,-0.00009814,0.00055789,0.00035064,0.00023194,- 0.00118509,-0.00009686,0.00022914,-0.00023733,-0.00005129,-0.00354078, -0.10859585,0.01884182,-0.00764464,-0.09603804,0.04417069,0.02784692,- 0.29312337,-0.06762031,0.00043965,-0.00004296,-0.00045781,-0.00001602, 0.00002135,0.00005973,-0.00802064,-0.03181230,0.03732903,0.01644371,0. 80702353,0.00001204,0.00035236,-0.00038319,-0.00026735,-0.00032882,-0. 00040115,0.00035503,0.00029561,0.00044793,0.00059668,-0.00035772,-0.00 061046,-0.00005051,0.00028005,0.00033759,0.07235639,0.02570605,-0.3688 1748,0.01069409,-0.01081622,-0.02635323,0.01957946,-0.06192656,-0.1275 1345,0.00028430,-0.00003486,-0.00029598,-0.00001162,0.00001561,0.00004 290,0.00919592,0.10846061,-0.04035328,-0.13779061,-0.16347803,0.714191 44,-0.00007525,-0.00160457,0.00071625,0.00063175,0.00098725,0.00086504 ,-0.00379975,0.00131996,-0.00176644,-0.01601758,-0.01308240,0.00104410 ,0.00036668,-0.00062931,0.00074998,0.00643709,0.00023416,-0.00169068,- 0.00950922,-0.00221511,0.00307818,-0.06378733,0.00674112,0.02738573,-0 .00130795,0.00047080,0.00222111,0.00002765,-0.00003843,-0.00010662,0.0 0426872,-0.00087689,0.00045291,-0.00666604,0.00525483,0.00268050,0.427 60244,-0.00006129,-0.00055988,-0.00020587,0.00012719,0.00044544,0.0005 8372,-0.00102197,-0.00117526,-0.00211374,-0.04783087,-0.02552238,0.003 78423,-0.00221296,-0.00720636,0.00134790,0.00216709,-0.00692695,-0.003 01582,-0.00477894,0.01517939,0.02120797,0.01139018,-0.12157333,-0.0354 2486,-0.00080683,0.00012806,0.00022307,0.00000523,-0.00000779,-0.00002 115,-0.00235022,-0.00455825,0.00713027,0.00557501,0.00549814,-0.028307 44,-0.00805381,0.66703435,0.00047444,0.00063369,-0.00063862,-0.0002999 1,-0.00013766,-0.00063440,-0.00108269,0.00100084,0.00093048,-0.0021584 7,-0.00083169,0.00127699,-0.00064729,-0.00101313,0.00009944,-0.0017753 9,-0.00168798,0.01067632,0.00390367,-0.00149870,-0.03256280,0.03572329 ,-0.02225580,-0.19832429,-0.00076162,0.00041950,-0.00293340,-0.0000236 8,0.00003057,0.00008428,0.00025054,0.00748897,0.00026348,0.00224488,-0 .01423902,-0.01489907,0.05553101,-0.03625102,0.52008215,-0.00087598,-0 .00088087,0.00220985,-0.00079640,-0.00128099,-0.00216419,-0.00174534,0 .00162109,0.00503589,-0.09385562,0.00660436,-0.00088221,-0.00471101,-0 .04389971,-0.00367067,0.00013500,-0.00180085,0.00067195,-0.00129719,0. 00061531,-0.00331376,-0.01230680,0.00591487,0.02339233,0.00887156,-0.0 0197066,0.00719521,0.00006553,-0.00008259,-0.00022425,-0.00019012,0.00 149125,0.00046517,-0.00061784,-0.00260765,-0.00231227,-0.12063237,0.00 501681,0.00469671,0.40151029,-0.00099637,-0.00126401,0.00393928,-0.001 89720,-0.00119507,-0.00288772,0.00133160,0.00373294,0.00166233,-0.0350 2646,-0.20088165,-0.01870639,0.00135091,-0.01565273,-0.00060268,-0.000 77206,0.00046586,-0.00254916,-0.00027994,-0.00117422,0.00197440,0.0106 1862,0.00019150,-0.00466437,-0.00170583,-0.00256528,-0.00063824,-0.000 03365,0.00004153,0.00011984,0.00059415,-0.00169371,-0.00076171,0.00120 393,0.00219566,0.00033864,-0.01827731,-0.06887719,0.00432617,0.0180373 7,0.47017013,0.00045502,-0.00337946,0.00208244,-0.00124600,0.00002106, -0.00003882,0.00189251,-0.00138775,-0.00325461,-0.00704283,-0.01646622 ,-0.06021122,0.00129770,-0.00155599,-0.00528011,0.00009702,0.00237766, -0.00421992,0.00219600,-0.00203328,0.00261219,0.03565962,-0.00116009,- 0.02112535,-0.00237664,0.00130328,0.01473444,0.00008844,-0.00011554,-0 .00031825,0.00012857,-0.00326182,-0.00271174,0.00085404,0.00418026,0.0 0369692,-0.00532371,-0.00588870,-0.05710259,-0.01773964,0.04903007,0.4 2468714,0.00034287,0.00170859,-0.00291563,0.00504603,0.00087985,-0.003 06396,-0.00950715,-0.03593520,-0.00996464,0.00300332,0.00057555,-0.000 82457,0.00117799,-0.00140937,0.00255899,0.00019153,0.00059317,-0.00105 849,-0.00061080,-0.00000777,0.00096199,0.00252031,-0.00069760,-0.00310 509,0.00072358,0.00112940,-0.00600396,-0.00010679,0.00014240,0.0003879 2,-0.00003284,-0.00093055,-0.00054678,0.00020336,0.00105829,0.00104368 ,-0.02770991,0.01530133,-0.02225275,-0.07624447,0.01059568,-0.01366798 ,0.33978867,0.00038779,-0.00288129,-0.00066987,0.00181570,-0.00478523, 0.00661277,-0.00900685,-0.03022444,-0.01277975,0.01554507,-0.03899950, 0.02202512,0.00197003,0.00061600,0.00020556,0.00003959,0.00017718,0.00 003734,0.00022225,0.00029730,-0.00028122,0.00014316,-0.00036610,0.0008 7509,-0.00049431,0.00119975,0.00531403,0.00001590,-0.00001906,-0.00005 405,0.00004844,0.00000786,-0.00009362,-0.00019596,-0.00019361,0.000158 78,0.00338578,-0.00030442,-0.00054166,0.00478789,-0.07871180,-0.015750 32,0.06578843,0.62021678,-0.00066072,-0.00005010,-0.00245222,-0.003772 00,0.00118280,0.00300912,-0.01138078,-0.03080491,-0.00086805,0.0018431 1,0.00258631,0.00085941,0.00076755,-0.00006486,0.00187223,-0.00007390, -0.00008760,-0.00051619,0.00035633,-0.00046641,0.00056224,0.00214546,- 0.00096922,-0.00082991,0.00251222,0.00156901,-0.00262986,-0.00007315,0 .00009846,0.00026744,-0.00002339,-0.00020090,0.00004196,0.00021239,0.0 0066217,0.00058945,-0.00690859,0.00390320,0.00020888,-0.04036514,0.011 23060,-0.06208762,0.20913869,0.04676210,0.36275410,0.00008730,0.000618 96,0.00033524,-0.01837792,0.00720016,-0.02867691,0.00142724,0.00133586 ,-0.00650037,-0.00195602,-0.00243616,-0.00248038,-0.00048921,0.0002990 7,0.00069789,-0.00003244,0.00006001,-0.00008637,-0.00002786,0.00001981 ,-0.00015092,-0.00042430,-0.00008126,-0.00008337,0.00012629,-0.0002843 6,-0.00137978,0.00000417,-0.00000541,-0.00001460,0.00011924,-0.0000293 2,-0.00009490,-0.00017981,0.00003718,0.00007602,-0.00076497,-0.0003892 1,0.00028007,-0.00332674,-0.00388972,-0.01828467,-0.14687192,-0.044358 58,-0.09957341,0.34280235,-0.00007688,0.00083306,0.00043092,-0.0173065 3,0.01290179,-0.02153563,-0.00080976,-0.00499252,0.00044770,-0.0002495 3,-0.00075027,0.00044743,0.00092250,0.00011733,0.00210035,0.00005115,- 0.00001625,-0.00016057,0.00001318,-0.00028969,0.00016071,0.00007668,0. 00026266,0.00011428,-0.00012795,-0.00067869,-0.00089268,0.00000834,-0. 00001170,-0.00003126,-0.00002528,-0.00002739,0.00001319,-0.00020632,0. 00023867,0.00009285,0.00128151,-0.00107454,0.00168497,0.00946669,0.012 67751,0.01094070,-0.08084315,-0.17018102,-0.08626787,0.00857224,0.7504 1463,-0.00016060,-0.00028063,0.00070275,-0.02647021,0.00715455,-0.0291 2070,-0.00414461,0.00367831,0.00038806,-0.00275958,-0.00328076,-0.0026 8600,-0.00022577,-0.00003157,0.00088388,-0.00003189,-0.00011371,-0.000 00105,0.00037739,-0.00019617,-0.00003374,-0.00003094,0.00023708,0.0004 4723,-0.00009027,-0.00033776,0.00105876,0.00002693,-0.00003571,-0.0000 9773,0.00007854,0.00011603,0.00021245,-0.00014756,0.00007991,-0.000044 88,0.00137169,-0.00110260,0.00001805,-0.01134697,-0.00014634,-0.021120 35,-0.10683802,-0.05033735,-0.16609578,0.27439325,-0.00811470,0.438679 79,-0.00024982,-0.00040857,-0.00020622,-0.12867299,-0.06640202,-0.1009 9987,0.00264199,0.00150993,0.00334336,0.00215420,-0.00030983,0.0018257 3,-0.00070554,0.00134996,-0.00151329,-0.00001103,-0.00014549,0.0000053 5,0.00016868,-0.00019472,0.00007919,0.00010482,0.00004708,0.00010170,- 0.00004513,0.00010596,0.00122278,0.00000259,-0.00000431,-0.00001079,-0 .00004044,0.00009767,0.00020439,-0.00004161,0.00008904,0.00006536,0.00 070085,0.00093906,0.00001016,-0.00215762,-0.00289816,0.00045234,-0.028 76529,-0.01232925,-0.03345891,-0.13400043,0.08598115,-0.09981809,0.355 15917,0.00078732,0.00057951,-0.00177581,-0.06412572,-0.12887069,-0.071 03868,-0.00128329,0.00020694,-0.00547532,0.00016688,-0.00065074,0.0008 6131,0.00064080,-0.00010166,-0.00032455,0.00010181,0.00011112,-0.00063 895,0.00013312,-0.00028456,0.00010574,0.00026289,-0.00010283,-0.000508 51,0.00042697,0.00109827,-0.00286773,-0.00007189,0.00009532,0.00026070 ,0.00006194,-0.00027521,-0.00033069,-0.00004806,0.00061835,0.00044896, -0.00150712,-0.00191209,0.00120361,0.00634174,-0.00032949,-0.00576106, 0.01414250,0.05839303,0.02141705,0.03993390,-0.18842668,0.06040194,-0. 01195289,0.66315926,0.00037632,0.00073995,-0.00127580,-0.10175499,-0.0 7231824,-0.15195386,0.00137054,0.00025370,0.00212428,0.00071009,-0.000 44751,0.00140998,0.00001903,0.00077142,-0.00075608,0.00008852,0.000084 99,-0.00035503,0.00008493,-0.00031089,0.00028282,0.00059784,-0.0000569 4,-0.00045528,0.00029622,0.00054663,-0.00244921,-0.00004927,0.00006466 ,0.00017772,-0.00011577,-0.00016217,-0.00011568,-0.00025202,0.00055547 ,0.00035241,-0.00169846,0.00030191,-0.00095996,-0.00046016,-0.00175939 ,0.00300231,-0.02954323,-0.02486634,-0.03487039,-0.09898598,0.11144111 ,-0.18172823,0.26041805,-0.03459333,0.43926590,-0.00001191,-0.00049080 ,-0.00043440,-0.00354488,-0.03499089,-0.00897204,0.00531081,0.00267797 ,-0.00215915,0.00029024,0.00012130,-0.00090393,-0.00022279,-0.00003116 ,0.00041744,-0.00001705,-0.00004988,0.00008134,-0.00004256,-0.00001593 ,0.00001141,0.00016583,-0.00006942,-0.00010810,-0.00009344,0.00045646, 0.00041665,-0.00001102,0.00001492,0.00004040,0.00002595,0.00002621,0.0 0011533,0.00002777,-0.00009925,-0.00012042,0.00027532,0.00094053,-0.00 103514,-0.00360645,-0.00091457,0.00359810,-0.00337831,-0.00963067,-0.0 0963112,0.01637105,0.01264638,0.00987851,-0.08185851,0.04878530,-0.025 83559,0.39927844,-0.00124923,-0.00005578,0.00400794,-0.01033161,-0.026 98292,-0.01107163,0.00152560,-0.00133018,0.00904456,0.00142291,0.00041 675,0.00323623,-0.00085675,0.00079931,-0.00171710,-0.00009300,-0.00028 310,0.00076435,-0.00005150,0.00016689,-0.00018982,-0.00099936,0.000469 76,0.00107692,-0.00061685,-0.00286620,0.00422165,0.00014969,-0.0002007 4,-0.00054436,-0.00006521,0.00045095,0.00045672,-0.00002984,-0.0006983 8,-0.00050855,0.00262777,0.00127584,0.00013479,-0.00603171,-0.00315895 ,-0.00447741,-0.01358137,-0.04491782,-0.01745538,0.04216485,-0.0316037 4,0.04748613,-0.00913051,-0.30122311,-0.00199776,-0.02712952,0.6057636 8,0.00012744,-0.00014355,-0.00114673,-0.00835754,-0.03646580,-0.002551 05,-0.00422354,0.00244082,0.00268817,-0.00033786,0.00028549,-0.0014305 0,-0.00008438,-0.00009393,0.00057116,-0.00000489,0.00010569,-0.0000469 2,-0.00003247,0.00006477,0.00004044,0.00044435,-0.00025144,-0.00032612 ,0.00017791,0.00085334,-0.00111105,-0.00003941,0.00005273,0.00014292,- 0.00002691,-0.00008857,-0.00010041,0.00009049,0.00004791,0.00007936,-0 .00048064,0.00017757,-0.00084038,-0.00016551,-0.00067875,0.00231216,-0 .00709586,-0.01610435,-0.00758542,0.00938279,0.01657256,0.01595072,-0. 02446536,0.04855250,-0.08427217,0.29649346,-0.01459477,0.42822956,0.00 011848,-0.00036785,-0.00153745,0.00441101,0.00431104,-0.00195789,-0.03 749432,0.00377493,-0.03692183,-0.00079476,-0.00008027,-0.00086605,0.00 042871,-0.00031780,0.00029629,-0.00003962,0.00012143,-0.00015100,0.000 15851,0.00000194,0.00010536,0.00049764,0.00008321,-0.00040152,0.000148 44,0.00108498,-0.00023693,-0.00004635,0.00006316,0.00017030,-0.0000369 7,-0.00010505,-0.00015577,0.00008045,0.00016562,0.00025876,-0.00133739 ,-0.00059899,0.00044185,0.00260433,0.00101009,0.00026655,0.01360934,0. 04211669,0.00230815,-0.02410117,0.00337778,-0.02794236,0.01179849,-0.0 5671981,0.01002333,-0.15537840,-0.06174321,-0.12538116,0.32305953,0.00 173985,-0.00026240,-0.00823065,0.00201793,-0.00089860,0.00202398,-0.00 454488,0.01826560,-0.01377301,0.00000924,-0.00171468,-0.00461134,0.000 82010,-0.00014735,0.00253716,0.00020985,0.00058332,-0.00133367,-0.0002 0805,-0.00031861,0.00053948,0.00242450,-0.00109561,-0.00197175,0.00104 212,0.00570213,-0.00765391,-0.00028763,0.00038645,0.00104579,0.0001299 2,-0.00087622,-0.00073749,-0.00003426,0.00133197,0.00098350,-0.0047017 7,0.00013989,-0.00279552,0.00214773,-0.00118551,0.01878094,0.00320095, -0.01614040,0.00249408,0.00638582,0.00357747,0.00585233,-0.01788430,-0 .02532030,-0.02470066,-0.08054093,-0.12149548,-0.09025416,0.00498262,0 .28301353,0.00046884,-0.00018821,-0.00152066,-0.00234484,0.00353201,0. 00289809,-0.03491626,0.00229432,-0.03533967,-0.00055636,0.00008678,-0. 00156813,0.00032596,-0.00038009,0.00056972,0.00002038,-0.00002002,-0.0 0016869,0.00029304,-0.00017456,-0.00000312,0.00014814,0.00040192,-0.00 056675,0.00021846,0.00113860,-0.00102850,-0.00005240,0.00007049,0.0001 8981,0.00005652,-0.00007314,-0.00001105,-0.00000700,0.00003897,0.00005 070,-0.00177572,-0.00037749,-0.00003526,0.00100470,0.00183212,0.003939 20,0.00441373,0.05612806,0.01362543,-0.03000053,0.00330153,-0.03393399 ,0.00520739,-0.06512188,0.01671101,-0.11911979,-0.07103356,-0.17462566 ,0.28983056,-0.00925583,0.38696761,-0.00062969,0.00035117,0.00466230,0 .00085035,-0.00122466,0.00003579,-0.10278320,-0.05322136,-0.06451089,- 0.00115571,0.00357944,-0.00089646,-0.00049718,-0.00029068,-0.00068933, 0.00002918,-0.00046660,0.00027646,-0.00078076,0.00031840,-0.00038078,- 0.00164020,0.00022760,0.00093898,-0.00022368,-0.00289602,0.00264265,0. 00013425,-0.00018286,-0.00049232,0.00001087,0.00019973,0.00054726,0.00 004831,-0.00041952,-0.00064520,0.00389118,0.00236929,0.00123795,0.0013 9393,0.01491723,-0.00840594,-0.07189253,-0.03097892,-0.01323933,0.0114 2086,-0.01927197,0.01225690,-0.00652366,0.01672325,-0.00943487,-0.0279 3333,-0.01066885,-0.02110015,-0.12629432,0.08514039,-0.10079960,0.3246 2182,-0.00105364,-0.00008731,0.00492042,-0.00105724,0.00095086,-0.0026 1162,-0.06578237,-0.11150040,-0.04737971,0.00038172,0.00136477,0.00299 870,-0.00009575,-0.00039385,-0.00150795,-0.00018542,-0.00055075,0.0010 9514,0.00033274,0.00038691,-0.00079910,-0.00157721,0.00014630,0.000869 10,-0.00043841,-0.00319839,0.00457671,0.00016423,-0.00022199,-0.000599 59,-0.00019909,0.00062638,0.00065281,0.00038555,-0.00122690,-0.0010299 9,0.00250557,0.00255821,0.00032518,-0.00375489,-0.01561902,0.00302015, 0.02763022,-0.29655553,0.04485446,-0.04902211,-0.02933441,-0.05544512, 0.01416322,-0.05058029,0.03047789,0.00753035,0.04029855,0.01006238,0.0 6892630,-0.14547166,0.08882086,-0.00659303,0.60186916,-0.00101119,-0.0 0005817,0.00534639,-0.00174898,-0.00360347,-0.00124942,-0.06327372,-0. 04448409,-0.09196313,-0.00194102,0.00382959,0.00088051,-0.00077736,-0. 00034744,-0.00132461,-0.00013243,-0.00056486,0.00066125,0.00047324,-0. 00018953,-0.00051538,-0.00138907,0.00001568,0.00158385,-0.00067759,-0. 00341392,0.00478009,0.00016350,-0.00022098,-0.00059674,-0.00007671,0.0 0053829,0.00052829,0.00007662,-0.00057970,-0.00073938,0.00481262,0.002 44634,0.00080004,-0.00537579,0.01647532,-0.00832745,-0.01690863,-0.005 65394,-0.07773795,0.01623611,-0.01821382,0.01999464,-0.00880020,0.0290 2701,-0.01277961,-0.02580716,-0.01920882,-0.03276602,-0.10149291,0.107 42809,-0.16808696,0.21982661,-0.06800922,0.37450726,-0.00015654,-0.004 11530,-0.00171825,-0.00054531,0.00048236,0.00012515,0.00103636,-0.0009 2229,-0.00024365,0.00334052,-0.00467847,-0.00301209,0.00113176,-0.0003 0759,-0.00182092,-0.00006161,-0.00036035,0.00122160,-0.00026031,0.0006 3681,-0.00056492,-0.00603781,0.00003391,0.00320946,-0.00995008,-0.0037 4255,0.02180810,0.00001833,-0.00002906,-0.00008328,-0.00004979,0.00073 032,0.00060561,0.00013123,-0.00119825,-0.00092384,-0.01027523,0.006837 48,0.02844462,-0.07466449,0.01735169,0.03495680,0.00405197,-0.01217303 ,-0.00539370,-0.00316345,0.00312425,-0.00353074,0.00266783,-0.00310189 ,0.00003069,0.00142280,0.00107119,-0.00023762,0.00029396,0.00317908,0. 00001894,-0.00258584,0.00212362,-0.00092303,0.19007449,-0.00756736,-0. 02550228,0.02483889,-0.00017862,-0.00084244,-0.00101167,-0.00176618,-0 .00051333,0.00213584,0.00657121,-0.04357040,-0.03916439,0.00214466,0.0 0097545,-0.00165355,-0.00013384,-0.00040337,0.00120640,-0.00007085,0.0 0053354,-0.00090330,-0.00342907,0.00152911,0.00254269,-0.00131512,0.01 448601,0.01017161,0.00010998,-0.00014610,-0.00040073,-0.00016063,0.000 78769,0.00064112,-0.00000369,-0.00154742,-0.00073518,0.00627104,0.0042 6516,0.00275717,-0.00176316,-0.09817619,-0.03458307,-0.00145760,0.0075 4626,0.00533153,0.00347818,-0.00124024,0.00122762,-0.00164759,0.003093 04,0.00160020,-0.00193782,-0.00237880,0.00122410,0.00080486,-0.0001246 4,-0.00056598,0.00214427,-0.00161172,0.00244484,0.02803958,0.66634146, -0.00131634,0.01994766,0.00233588,0.00141871,0.00084176,0.00164303,0.0 0062201,0.00144153,-0.00658242,0.00121800,-0.00829275,-0.00329373,-0.0 0026165,-0.00044227,0.00177391,-0.00034867,-0.00065801,0.00206394,-0.0 0035183,0.00128148,-0.00137526,-0.00023222,0.00154514,0.00383994,0.025 46851,0.01315470,-0.09258809,-0.00016760,0.00021602,0.00060389,-0.0002 2005,0.00135139,0.00058060,0.00021611,-0.00276451,-0.00194569,0.021145 96,0.00072192,-0.02020982,0.04535554,-0.05179752,-0.16979905,-0.013188 53,0.01695659,-0.03586978,-0.00310919,-0.00350451,0.00188194,0.0013449 4,-0.00386563,-0.00362992,0.00175639,0.00297740,-0.00022420,0.00099379 ,-0.00515554,-0.00016852,0.00217516,0.00491415,0.00482073,-0.14060696, -0.04360436,0.59312800,-0.03767454,0.00776894,-0.00044821,0.00042340,0 .00001153,0.00046285,0.00071286,-0.00050734,-0.00091891,-0.00167839,0. 00142496,-0.00191168,-0.00037595,-0.00044870,-0.00016501,-0.00003284,0 .00008048,0.00004970,-0.00008017,0.00010392,-0.00005458,-0.00033419,-0 .00010862,-0.00002527,-0.07287307,0.02337311,0.03953565,-0.00006732,0. 00008541,0.00025919,0.00002708,-0.00004553,0.00001715,0.00005884,-0.00 001815,0.00001642,0.00019260,0.00004912,0.00030999,0.00758863,-0.00852 378,0.01337489,-0.00383838,0.00655838,-0.00008066,-0.00184004,-0.00193 855,0.00075064,0.00119649,-0.00152419,-0.00179319,0.00114807,0.0005442 8,0.00015095,0.00031011,0.00009735,-0.00039054,-0.00000807,0.00073078, 0.00075891,-0.06506300,-0.03486469,0.05745243,0.15873465,0.00000665,-0 .09244360,0.01062703,-0.00009235,-0.00055725,-0.00026687,0.00147858,-0 .00025200,0.00218529,-0.00138778,-0.00130420,0.00262100,0.00000144,0.0 0026629,-0.00185376,-0.00000052,-0.00000666,-0.00002549,-0.00002930,0. 00000325,-0.00000942,0.00080857,0.00009751,-0.00019570,0.03546822,-0.1 3016991,-0.12806799,-0.00001874,0.00001800,0.00008415,-0.00001270,-0.0 0001314,-0.00007451,-0.00004274,-0.00005604,-0.00002630,0.00149009,-0. 00014920,-0.00254095,0.00597728,0.01240623,0.00067480,-0.00105967,0.00 328263,-0.00045243,-0.00152857,-0.00098162,-0.00008624,0.00058915,-0.0 0031845,-0.00055564,0.00069089,-0.00119477,0.00049969,0.00141676,0.002 83900,0.00081575,-0.00314068,-0.00177183,-0.00224151,-0.03847021,-0.17 914253,0.11201077,0.02072178,0.42945459,0.00006971,-0.02097255,-0.0393 0146,-0.00071099,-0.00038601,-0.00087787,-0.00020802,0.00021700,0.0020 4638,0.00022074,0.00251245,0.00282043,-0.00051680,-0.00055560,-0.00174 688,0.00010793,0.00037233,-0.00100756,0.00020729,-0.00058650,0.0008855 2,0.00107313,-0.00076656,-0.00114016,0.04145698,-0.08417553,-0.2151819 1,0.00023927,-0.00028356,-0.00085981,0.00011206,-0.00072310,-0.0002905 6,0.00003520,0.00137606,0.00097447,-0.00685200,-0.00158292,0.00168769, 0.00512048,0.01368017,-0.03820580,0.00683875,-0.00913070,0.00059244,0. 00178958,0.00236379,-0.00105027,-0.00154265,0.00204239,0.00218301,-0.0 0102957,-0.00156639,0.00020188,-0.00091874,0.00229009,-0.00012360,-0.0 0063101,-0.00217855,-0.00226961,0.06373497,0.11891932,-0.23964320,-0.1 4849131,-0.07403526,0.66147082,-0.04466261,0.00282583,0.04332333,0.000 61327,0.00104881,0.00088513,-0.00097013,-0.00062789,-0.00120078,0.0014 3975,0.00104950,-0.00155153,0.00025219,-0.00046404,0.00152406,-0.00001 202,0.00000868,0.00012118,-0.00005823,0.00012985,-0.00008356,-0.000087 21,-0.00000259,0.00015834,0.01645761,0.00197849,-0.00254410,-0.0000553 9,0.00003177,0.00008541,-0.00000752,0.00006539,0.00000786,0.00001458,- 0.00016226,-0.00007376,0.00037535,0.00023301,-0.00033007,0.00031874,-0 .00104004,0.00138051,-0.00158998,0.00022466,-0.00095321,0.00001175,0.0 0020954,0.00046463,0.00018378,-0.00134677,-0.00079159,-0.00012012,0.00 271475,-0.00063976,-0.00083444,-0.00481382,-0.00099980,0.00224438,0.00 274056,0.00278049,0.00083071,0.00276183,-0.00295242,0.00053242,-0.0116 5081,0.01070425,0.12263247,0.00504318,-0.05909765,-0.01869585,-0.00118 652,-0.00174761,-0.00163470,0.00150462,0.00111626,0.00228671,0.0007611 2,-0.00066131,0.00057162,0.00000743,0.00025949,-0.00026984,0.00007924, 0.00004475,-0.00044578,0.00015443,-0.00034614,0.00025404,0.00036498,-0 .00013253,-0.00047697,-0.01582148,-0.07578965,0.07082162,0.00003479,-0 .00002911,-0.00013240,0.00002290,-0.00022219,-0.00008526,-0.00008934,0 .00056476,0.00037473,-0.00135891,-0.00038898,0.00075972,-0.00225305,0. 00292987,-0.00593113,0.00414771,-0.00164109,0.00209951,0.00025870,0.00 009954,-0.00083706,-0.00040318,0.00233725,0.00169881,0.00013954,-0.004 42082,0.00114204,0.00116246,0.00844130,0.00147824,-0.00398607,-0.00503 246,-0.00519573,-0.00129751,-0.01543931,0.00870211,0.00252404,-0.00859 630,-0.00115932,0.01556024,0.68647359,0.04424615,-0.00872564,-0.205856 73,-0.00238222,-0.00394133,-0.00338991,0.00383050,0.00252952,0.0045413 1,0.00113060,-0.00402448,0.00298887,-0.00017952,0.00091868,-0.00184920 ,0.00008202,-0.00001831,-0.00047721,0.00024871,-0.00046069,0.00029546, 0.00026595,-0.00009529,-0.00047635,-0.00179592,0.00245663,0.01994669,0 .00012997,-0.00017617,-0.00048100,0.00002006,-0.00022133,-0.00002882,- 0.00013179,0.00068138,0.00039093,-0.00123562,-0.00046316,0.00124968,-0 .00418869,0.00401686,-0.00684579,0.00674584,-0.00053519,0.00513255,-0. 00033029,-0.00094020,-0.00162646,-0.00031221,0.00445689,0.00283073,0.0 0086766,-0.00986890,0.00276452,0.00326248,0.01904164,0.00359205,-0.009 27609,-0.01094290,-0.01123417,-0.00126172,-0.00933220,0.01152969,0.010 68581,0.04469806,-0.03935224,-0.09987339,-0.11321091,0.49974973,0.0083 6511,0.00302448,0.01118650,-0.00015376,-0.00018969,-0.00019453,0.00017 482,0.00010397,0.00026720,-0.00022295,-0.00106354,0.00032058,0.0000043 9,0.00005266,-0.00052788,-0.00000118,-0.00004935,0.00006731,-0.0000073 5,0.00002522,-0.00007043,-0.00006724,0.00007228,0.00008763,-0.07333562 ,-0.02332741,0.03445160,0.00026438,0.00001059,0.00003639,-0.00001113,0 .00007666,0.00002717,-0.00001719,-0.00007948,-0.00005829,0.00045627,0. 00008587,0.00014099,-0.00270115,0.00117413,0.00059385,0.00062605,-0.00 014789,-0.00025409,0.00017711,0.00006955,-0.00002958,-0.00015294,0.000 28181,0.00025017,0.00006000,-0.00053308,0.00021253,-0.00008194,0.00118 622,0.00001044,-0.00036460,-0.00082036,-0.00053529,0.00540055,0.001327 89,-0.00095094,-0.00307065,-0.00165655,0.02441000,-0.06705590,0.024482 35,0.01394016,0.19363935,0.01634225,-0.01282235,-0.06201387,0.00283021 ,0.00432776,0.00395094,-0.00372574,-0.00289820,-0.00495923,-0.00077318 ,0.00491585,-0.00260187,0.00008156,-0.00119901,0.00165859,-0.00015250, -0.00008367,0.00091561,-0.00032867,0.00073380,-0.00056323,-0.00061486, 0.00032244,0.00098129,-0.01974025,-0.19729587,0.09607130,-0.00021131,0 .00029806,0.00083704,-0.00005312,0.00048061,0.00014188,0.00018720,-0.0 0119390,-0.00076547,0.00287035,0.00076820,-0.00218434,0.00531719,-0.00 510787,0.01128013,-0.00930748,0.00346825,-0.00576541,-0.00037116,0.000 16389,0.00204593,0.00083354,-0.00557259,-0.00392519,-0.00047227,0.0109 7813,-0.00291194,-0.00300847,-0.02087272,-0.00368311,0.00953489,0.0120 9109,0.01228443,0.00671729,0.01638408,-0.03343158,-0.01734683,-0.01690 704,0.05723902,0.01105585,-0.25824508,-0.02505166,-0.01830014,0.596780 08,0.00898631,-0.00729467,-0.02638944,-0.00003729,0.00003022,-0.000040 63,-0.00013013,-0.00000337,0.00019268,0.00059648,0.00092262,-0.0007419 1,0.00006374,-0.00007227,0.00019062,0.00000200,0.00001626,-0.00001026, 0.00000368,-0.00000081,0.00004585,-0.00003845,-0.00004401,0.00004813,0 .03459425,0.10963973,-0.21452701,0.00008507,-0.00002055,-0.00005866,0. 00000226,-0.00001581,0.00000228,-0.00000422,0.00003246,0.00004603,-0.0 0028769,0.00007978,0.00026999,-0.00108820,0.00071431,-0.00266902,0.000 77885,-0.00100425,0.00006510,0.00034881,0.00028289,-0.00008206,-0.0002 8840,0.00025883,0.00033460,-0.00015285,-0.00006799,0.00002206,-0.00031 713,0.00010894,-0.00012198,0.00015392,-0.00016294,-0.00019086,-0.00038 526,-0.00890350,0.00703261,0.02503394,0.00628276,-0.09359425,0.0152898 3,-0.07720861,-0.11559749,-0.12835134,0.01704391,0.66715655,0.00494224 ,0.00043945,-0.00008746,-0.00005828,-0.00010130,-0.00008539,0.00009692 ,0.00006054,0.00015847,-0.00024248,0.00006025,0.00014297,0.00002131,0. 00002176,-0.00009749,-0.00000569,-0.00001496,0.00003499,-0.00000616,0. 00001531,-0.00001753,-0.00009220,0.00002264,0.00006754,-0.00372625,-0. 00127304,0.01110618,0.00029252,-0.00012436,-0.00034463,-0.00000420,0.0 0002046,0.00001976,-0.00000308,-0.00004635,-0.00003014,0.00009608,0.00 010080,0.00015670,-0.00080019,0.00002691,-0.00025510,0.00013201,-0.000 11073,-0.00008754,0.00003909,0.00000321,-0.00007697,-0.00005909,0.0001 7605,0.00010978,-0.00001696,-0.00029101,0.00005344,0.00007280,0.000442 68,0.00011528,-0.00020177,-0.00027164,-0.00027572,0.00087871,-0.000152 11,0.00078286,0.00645130,-0.00132601,-0.00020697,0.00259362,0.00403195 ,0.00423851,-0.07325205,0.01274549,0.03467941,0.18616948,-0.00024909,- 0.00405836,0.00135252,0.00002663,0.00008844,0.00005092,-0.00013572,-0. 00004231,-0.00012571,0.00002362,0.00013012,-0.00045348,0.00004631,0.00 000099,0.00007255,0.00000778,0.00000670,-0.00003726,0.00000470,-0.0000 2299,0.00001341,0.00004333,-0.00001421,-0.00005261,-0.00584445,0.01394 656,0.02123271,-0.00013310,0.00081773,0.00033460,0.00000215,-0.0000170 6,-0.00001550,-0.00000389,0.00004191,0.00002802,-0.00012134,-0.0000284 6,0.00002465,-0.00010588,-0.00019727,0.00003113,0.00001413,-0.00020983 ,-0.00015781,0.00007425,0.00011427,0.00001965,-0.00002148,-0.00004471, 0.00000390,-0.00006465,0.00023279,-0.00008833,-0.00012143,-0.00047017, -0.00011076,0.00027844,0.00024960,0.00027472,-0.00032196,0.00058523,0. 00138260,-0.00078357,-0.00106515,0.00483761,0.00873960,-0.01144970,-0. 03227099,0.01366906,-0.11861279,-0.04282763,-0.03161830,0.67075297,0.0 0010119,-0.00042471,0.00498405,0.00017481,0.00035243,0.00027020,-0.000 39725,-0.00020751,-0.00046922,-0.00031432,-0.00026000,0.00025793,-0.00 005499,-0.00000803,-0.00017081,0.00000389,0.00000939,-0.00003815,-0.00 000789,-0.00001756,0.00001056,0.00012589,-0.00001350,-0.00009251,0.011 56115,0.00197022,-0.04723508,-0.00037079,0.00035493,0.00162160,0.00000 459,-0.00002018,-0.00003130,0.00000856,0.00003830,0.00000918,-0.000129 44,-0.00011648,-0.00017454,0.00028214,0.00071147,0.00057879,-0.0003853 5,-0.00036607,-0.00068292,0.00008987,0.00023407,0.00012292,-0.00001577 ,-0.00034148,-0.00019087,-0.00013698,0.00090455,-0.00030168,-0.0003339 4,-0.00181059,-0.00034824,0.00093376,0.00100491,0.00110210,0.00087790, -0.00016447,-0.00272021,-0.00014136,0.00675455,0.00636676,0.00380704,- 0.01399187,-0.00875131,0.03433588,-0.03852405,-0.19562734,-0.11045729, -0.02905685,0.62530999,-0.00013869,-0.00020232,0.00005383,0.00005475,0 .00009187,0.00007880,-0.00008398,-0.00005549,-0.00010313,-0.00001946,0 .00003399,-0.00002474,-0.00000444,-0.00002226,0.00000250,-0.00000233,- 0.00000013,0.00001375,-0.00000516,0.00001094,-0.00000760,-0.00001131,0 .00000308,0.00001093,0.00174190,0.00108106,0.00007833,-0.00143599,0.00 003393,0.00045738,-0.00000042,0.00000629,0.00000120,0.00000407,-0.0000 1593,-0.00001166,0.00002194,0.00000802,-0.00001284,-0.00003929,-0.0000 4064,0.00012385,-0.00013993,-0.00000060,-0.00015081,0.00000631,0.00002 693,0.00004068,0.00000410,-0.00010518,-0.00006701,-0.00001934,0.000229 38,-0.00006672,-0.00007184,-0.00044115,-0.00007847,0.00020285,0.000249 69,0.00025573,0.00002117,0.00020934,-0.00031265,0.00007054,0.00009368, 0.00129861,0.00018133,-0.00047966,0.00018962,0.00062448,-0.00467737,0. 00949948,-0.07068932,-0.00434976,0.02762802,0.16653388,0.00006105,-0.0 0085559,-0.00005673,-0.00015758,-0.00022556,-0.00021343,0.00018949,0.0 0015857,0.00021236,0.00006142,-0.00022158,-0.00000186,0.00001169,0.000 07132,0.00000646,0.00001505,0.00000709,-0.00007782,0.00002085,-0.00005 709,0.00003815,0.00008324,-0.00002185,-0.00008870,0.00158334,-0.001465 79,-0.00566972,-0.00000203,0.00082819,-0.00069079,0.00000410,-0.000036 81,-0.00002021,-0.00001632,0.00009276,0.00006065,-0.00019108,-0.000060 67,0.00006922,-0.00021003,0.00036917,-0.00036827,0.00046251,-0.0001669 9,0.00022665,-0.00000160,0.00001125,-0.00010560,-0.00002139,0.00027840 ,0.00019738,0.00002392,-0.00054146,0.00012964,0.00015821,0.00103160,0. 00018100,-0.00047626,-0.00060238,-0.00057893,0.00004552,-0.00082996,0. 00014816,0.00026950,0.00165168,-0.00055794,0.00068812,-0.00086268,-0.0 0239703,-0.00081853,0.01708803,-0.00093112,-0.01756318,-0.21088745,0.1 2085644,-0.05295778,0.73627654,0.00000061,0.00115060,0.00000371,-0.000 19708,-0.00033459,-0.00028448,0.00032839,0.00021239,0.00038472,0.00011 959,-0.00011482,0.00007042,0.00001509,0.00005531,0.00000283,0.00000629 ,-0.00000184,-0.00002789,0.00001618,-0.00002735,0.00001974,-0.00001410 ,-0.00000751,-0.00000765,-0.00056355,-0.00383953,0.00375340,0.00045686 ,-0.00084600,-0.00296155,0.00000036,-0.00001279,0.00000490,-0.00001341 ,0.00003828,0.00002993,-0.00006011,0.00001846,0.00014776,-0.00037148,0 .00007491,-0.00062359,0.00052560,0.00001781,0.00046604,-0.00003797,-0. 00010228,-0.00014080,-0.00002084,0.00037536,0.00024082,0.00007986,-0.0 0084094,0.00024133,0.00027422,0.00162583,0.00030469,-0.00078977,-0.000 92222,-0.00095282,-0.00026607,-0.00079811,0.00142731,0.00154687,-0.000 51191,-0.00496551,0.00001151,0.00180727,-0.00053267,0.00813665,0.01574 384,-0.03573135,0.03222522,0.06688895,-0.22102330,-0.12529952,0.015163 33,0.64909687,0.00012685,0.00011148,0.00001538,-0.00002473,-0.00004481 ,-0.00003673,0.00004317,0.00002621,0.00004799,0.00000922,-0.00000899,0 .00001124,-0.00000223,0.00000875,-0.00000285,0.00000145,0.00000159,-0. 00000945,0.00000343,-0.00000677,0.00000585,0.00000959,-0.00000433,-0.0 0001001,0.00028918,-0.00000967,0.00108994,0.00170865,-0.00090374,-0.00 065347,0.00000064,-0.00000539,-0.00000159,-0.00000130,0.00001204,0.000 00823,-0.00002423,-0.00001270,0.00000251,0.00008939,-0.00001721,-0.000 05903,0.00006253,0.00002199,0.00009327,-0.00001080,-0.00002117,-0.0000 1609,0.00000284,0.00004490,0.00002603,0.00001435,-0.00011066,0.0000343 2,0.00003652,0.00022032,0.00003674,-0.00010246,-0.00012130,-0.00012606 ,-0.00022573,-0.00007156,0.00020288,-0.00044176,-0.00017160,-0.0007128 4,-0.00007822,0.00010726,-0.00012335,0.00624957,-0.00042153,0.00009168 ,0.00345873,-0.01360516,0.01463082,-0.07741347,0.03149447,0.06308333,0 .16641592,-0.00005590,-0.00004298,0.00008918,0.00006092,0.00011025,0.0 0008979,-0.00011345,-0.00006415,-0.00013423,-0.00002526,0.00003441,-0. 00006670,-0.00000189,-0.00001428,0.00002100,-0.00000024,0.00000259,0.0 0000057,-0.00000368,0.00000389,-0.00000278,0.00001492,0.00000006,-0.00 000851,0.00033286,0.00066039,-0.00108177,-0.00255537,0.00250056,0.0102 5450,0.00000047,-0.00000011,-0.00000471,0.00000285,-0.00000314,-0.0000 0272,-0.00000442,-0.00001362,-0.00004636,0.00010835,-0.00001161,0.0002 0117,-0.00015047,-0.00003780,-0.00015772,0.00001903,0.00004691,0.00004 368,0.00000443,-0.00011758,-0.00007093,-0.00003223,0.00027892,-0.00008 336,-0.00009571,-0.00053986,-0.00010435,0.00026769,0.00030400,0.000319 86,0.00007300,0.00023528,-0.00040155,-0.00054545,0.00035633,0.00156932 ,0.00005574,-0.00110776,0.00002527,-0.00083266,-0.00227556,0.00642503, -0.00259024,0.05734640,-0.00589126,0.01590022,-0.15350496,-0.03527549, -0.03235248,0.68371406,0.00002179,-0.00053092,-0.00009973,0.00011274,0 .00018057,0.00015971,-0.00016556,-0.00011783,-0.00020713,-0.00005895,0 .00010733,-0.00007141,-0.00000170,-0.00003736,0.00001906,-0.00000510,- 0.00000065,0.00002632,-0.00001107,0.00002256,-0.00001585,-0.00000692,0 .00000736,0.00002115,0.00127123,-0.00001447,-0.00452925,-0.00011816,0. 00344387,0.00083632,-0.00000103,0.00001250,0.00000113,0.00000791,-0.00 003408,-0.00002370,0.00006802,0.00000863,-0.00008899,0.00024280,-0.000 07986,0.00039540,-0.00033346,0.00006620,-0.00023664,0.00000061,0.00003 018,0.00008005,0.00002394,-0.00021898,-0.00014890,-0.00003068,0.000455 35,-0.00012461,-0.00013567,-0.00087069,-0.00015970,0.00040992,0.000500 31,0.00051291,0.00019024,0.00040813,-0.00111354,-0.00080765,0.00058313 ,0.00216358,-0.00010625,-0.00007826,0.00079162,0.00009458,0.00460820,0 .00434703,0.01119363,0.03914563,-0.05336886,0.06812623,-0.09977175,-0. 31088155,-0.13298717,-0.04873565,0.70207538,0.00002245,-0.00003812,0.0 0020564,0.00005863,0.00009175,0.00008203,-0.00008448,-0.00006128,-0.00 009621,-0.00004318,0.00004558,0.00001327,-0.00000588,-0.00002095,-0.00 001184,-0.00000396,-0.00000106,0.00001841,-0.00000645,0.00001433,-0.00 000926,-0.00001230,0.00000447,0.00001696,-0.00015265,0.00034047,-0.000 51384,0.01438646,0.00380773,0.01004181,-0.00000072,0.00000825,0.000002 80,0.00000536,-0.00002224,-0.00001595,0.00003921,0.00000780,-0.0000340 4,0.00009524,-0.00003941,0.00013787,-0.00015977,0.00001882,-0.00011526 ,0.00000594,0.00001493,0.00003974,0.00000527,-0.00010612,-0.00007140,- 0.00001735,0.00022520,-0.00006077,-0.00007037,-0.00043508,-0.00007863, 0.00020578,0.00024984,0.00025070,0.00006047,0.00017134,-0.00029205,-0. 00011808,0.00009425,0.00047066,-0.00010727,-0.00006659,0.00007510,-0.0 0054695,-0.00020872,0.00054260,-0.00612648,-0.00150205,-0.00266040,0.0 0454281,0.00914454,0.00592558,-0.06642458,0.02967908,0.01216500,0.1688 4418,-0.00006870,0.00021602,0.00045700,-0.00016648,-0.00025881,-0.0002 3236,0.00023224,0.00017100,0.00027592,0.00006424,-0.00020228,0.0000858 0,0.00000500,0.00006205,-0.00003054,0.00001029,0.00000311,-0.00005436, 0.00001840,-0.00004292,0.00002927,0.00004029,-0.00001563,-0.00005438,- 0.00071848,-0.00021172,0.00261508,0.00382093,0.01560621,-0.01536278,0. 00000252,-0.00002586,-0.00000878,-0.00001319,0.00006729,0.00004456,-0. 00013390,-0.00003416,0.00010346,-0.00026774,0.00022033,-0.00047206,0.0 0048036,-0.00010570,0.00031851,-0.00000721,-0.00003144,-0.00011422,-0. 00002619,0.00030990,0.00021027,0.00004249,-0.00064022,0.00016928,0.000 19354,0.00122503,0.00022218,-0.00057403,-0.00070504,-0.00070887,-0.000 19308,-0.00058020,0.00106695,0.00065962,0.00010678,-0.00204509,0.00022 558,-0.00051321,-0.00121685,0.00028826,-0.00037718,-0.00101614,-0.0016 4316,-0.05499691,0.02235392,0.02034082,-0.00870344,-0.07897005,0.01750 591,-0.30991841,0.00915831,-0.03962269,0.64915774,0.00026223,0.0000499 8,-0.00095107,-0.00018572,-0.00029196,-0.00026006,0.00027008,0.0001964 8,0.00030296,0.00013938,-0.00010612,-0.00008319,0.00002260,0.00006327, 0.00006350,0.00001259,0.00000317,-0.00005753,0.00002000,-0.00004432,0. 00002812,0.00003525,-0.00001305,-0.00005055,-0.00009851,-0.00141309,0. 00088758,0.01003062,-0.01528759,-0.01951228,0.00000198,-0.00002555,-0. 00000818,-0.00001754,0.00006809,0.00004996,-0.00011877,-0.00001594,0.0 0010938,-0.00030448,0.00007305,-0.00041084,0.00049067,-0.00004049,0.00 036109,-0.00002284,-0.00005203,-0.00012557,-0.00001417,0.00033684,0.00 022529,0.00005598,-0.00071539,0.00019045,0.00022704,0.00137796,0.00025 511,-0.00065680,-0.00079113,-0.00079379,-0.00012048,-0.00051123,0.0008 5280,0.00030685,-0.00042484,-0.00116558,-0.00009872,0.00051095,0.00001 128,0.00040907,0.00081433,-0.00235086,-0.00252118,0.02211498,-0.003318 63,0.00230739,-0.03305021,0.00834996,0.01624389,-0.04186262,-0.1150494 0,-0.11990037,-0.00325057,0.63534147,-0.00040265,0.00002812,-0.0005184 6,0.00000605,0.00000613,0.00000734,-0.00000033,-0.00000412,-0.00000525 ,0.00003532,0.00003987,-0.00003769,0.00000110,-0.00000714,0.00002797,- 0.00000040,-0.00000003,0.00000403,-0.00000066,0.00000339,-0.00000226,- 0.00000433,0.00000103,0.00000610,-0.00042498,-0.00030698,-0.00022568,0 .00176474,0.00012558,-0.00120658,-0.00000030,0.00000214,0.00000122,0.0 0000027,-0.00000497,-0.00000192,0.00001621,0.00000284,-0.00000948,0.00 003180,-0.00005674,0.00003489,-0.00002225,0.00004211,0.00001038,-0.000 00580,-0.00000990,0.00000752,0.00000624,-0.00001479,-0.00001189,0.0000 0554,0.00001624,0.00000030,-0.00000281,-0.00001900,-0.00000639,0.00000 485,0.00001100,0.00001092,-0.00007739,0.00006184,-0.00009399,0.0002220 8,-0.00021564,0.00022367,0.00002269,0.00047882,0.00065224,0.00636316,0 .00025849,-0.00016924,0.00399568,0.02006558,0.00171292,-0.00870106,-0. 00233308,0.01208382,0.01243382,-0.01011454,-0.00988233,-0.06721728,-0. 00568887,0.02695731,0.16706560,-0.00006888,-0.00009693,-0.00005632,0.0 0004306,0.00006174,0.00005849,-0.00004922,-0.00004222,-0.00005809,-0.0 0000671,0.00009835,-0.00006275,0.00000643,-0.00002034,0.00001542,-0.00 000373,-0.00000176,0.00002039,-0.00000562,0.00001505,-0.00000999,-0.00 002058,0.00000544,0.00002402,-0.00042986,0.00087381,0.00107333,0.00176 801,-0.00505307,-0.00519782,-0.00000113,0.00000975,0.00000466,0.000003 87,-0.00002436,-0.00001531,0.00004956,0.00001911,-0.00002219,0.0000650 2,-0.00010580,0.00010213,-0.00012988,0.00005748,-0.00006375,-0.0000037 2,-0.00000366,0.00002882,0.00000926,-0.00007872,-0.00005652,-0.0000055 2,0.00015073,-0.00003601,-0.00004156,-0.00028370,-0.00005036,0.0001255 5,0.00016433,0.00015901,0.00001038,0.00017230,-0.00017526,0.00003759,0 .00001249,-0.00011092,0.00035853,0.00007396,-0.00127515,0.00063316,-0. 00647728,0.00129972,0.00934560,-0.00689668,-0.03459217,-0.00293654,-0. 00218570,0.01077520,0.00002478,-0.04193452,0.01666798,-0.01792725,-0.2 0968640,0.12281896,-0.05258720,0.74068603,-0.00046892,-0.00009422,0.00 151508,-0.00003948,-0.00004660,-0.00005035,0.00002453,0.00003392,0.000 03813,-0.00003892,-0.00018549,0.00014389,-0.00001350,0.00002737,-0.000 07553,0.00000454,0.00000367,-0.00003100,0.00000719,-0.00002274,0.00001 680,0.00004376,-0.00001210,-0.00004479,-0.00022821,0.00054625,-0.00027 464,-0.00175421,0.00160318,0.00819814,0.00000233,-0.00001627,-0.000010 12,-0.00000264,0.00003899,0.00002106,-0.00009488,-0.00004652,0.0000151 2,-0.00003537,0.00027183,-0.00015800,0.00016061,-0.00013501,0.00003522 ,0.00001845,0.00003155,-0.00002617,-0.00001877,0.00007347,0.00005848,- 0.00000764,-0.00011248,0.00002102,0.00001853,0.00020518,0.00002804,-0. 00007614,-0.00012402,-0.00011257,-0.00006692,-0.00027742,0.00026207,0. 00028768,0.00103884,-0.00032431,0.00052371,-0.00189438,-0.00168711,-0. 00012662,0.00306995,0.00628123,0.00502582,-0.07957541,0.01047538,0.012 35876,0.00839307,-0.05989351,-0.01327136,0.05900181,0.04499367,0.03102 849,0.07185019,-0.21291284,-0.12493993,0.01998644,0.64492101,-0.000235 74,0.00032761,0.00058588,0.00003109,0.00004879,0.00004315,-0.00004854, -0.00003585,-0.00005313,-0.00005043,-0.00001148,0.00007087,-0.00001072 ,-0.00000874,-0.00002675,-0.00000153,0.00000051,0.00000410,-0.00000188 ,0.00000385,-0.00000135,0.00000585,0.00000089,-0.00000035,0.00047328,0 .00128297,0.00024551,-0.00142347,0.00029302,0.00028324,0.00000002,0.00 000065,-0.00000075,0.00000315,-0.00000497,-0.00000586,-0.00000188,-0.0 0000749,-0.00003058,0.00016228,0.00002297,0.00006975,-0.00008591,-0.00 001967,-0.00005090,0.00000480,0.00001130,0.00001650,0.00000130,-0.0000 5335,-0.00003608,-0.00001257,0.00011900,-0.00003454,-0.00003592,-0.000 24023,-0.00004254,0.00011861,0.00014059,0.00014054,-0.00000740,0.00003 044,-0.00014648,-0.00031303,0.00041921,-0.00016601,0.00140136,-0.00076 585,0.00102389,0.00266351,0.01002939,0.00500499,-0.07275096,0.01603619 ,0.01729430,0.01117636,-0.00047122,-0.01337158,-0.00846330,0.00988728, 0.00702204,0.00414685,-0.01310652,0.01499332,-0.07839897,0.03199262,0. 06363809,0.17112851,0.00037872,-0.00007562,-0.00172915,0.00004433,0.00 003935,0.00005279,-0.00000897,-0.00003941,-0.00002154,0.00002343,0.000 18907,-0.00006776,0.00001120,-0.00003805,0.00005538,-0.00000826,-0.000 00742,0.00005066,-0.00001055,0.00003516,-0.00002488,-0.00007328,0.0000 1595,0.00007265,-0.00021924,-0.00334895,0.00247847,0.00033036,0.000013 39,-0.00177547,-0.00000376,0.00002583,0.00001837,0.00000523,-0.0000610 2,-0.00003553,0.00014993,0.00007299,-0.00000681,0.00005687,-0.00035526 ,0.00015468,-0.00020170,0.00020946,0.00000939,-0.00003242,-0.00006644, 0.00002846,0.00002490,-0.00007872,-0.00007032,0.00002334,0.00008993,-0 .00000492,-0.00000330,-0.00015580,-0.00001604,0.00004828,0.00010614,0. 00007938,-0.00001184,0.00043540,-0.00006481,-0.00022826,-0.00212121,0. 00039741,-0.00082997,0.00463815,0.00352055,0.00647837,-0.01289728,-0.0 2164094,0.02934051,-0.30363867,-0.04564107,-0.00966756,-0.03980402,0.0 5573654,0.00951358,-0.03688839,-0.02926531,-0.00233555,0.05502015,-0.0 0625880,0.01664772,-0.15622303,-0.03759433,-0.03248674,0.67847649,0.00 042150,-0.00115102,-0.00230510,-0.00013106,-0.00020914,-0.00018478,0.0 0020381,0.00015008,0.00021888,0.00015255,0.00009275,-0.00030098,0.0000 5113,0.00003619,0.00014809,0.00000991,0.00000346,-0.00003931,0.0000140 5,-0.00002866,0.00001815,0.00001781,-0.00000849,-0.00002718,0.00058103 ,-0.00339551,-0.00015951,0.00030846,-0.00169764,-0.00203261,0.00000087 ,-0.00001722,-0.00000578,-0.00001501,0.00004420,0.00003762,-0.00007257 ,0.00001221,0.00008063,-0.00020210,-0.00014160,-0.00024229,0.00032046, 0.00002780,0.00027746,-0.00002640,-0.00004793,-0.00009112,0.00000076,0 .00023418,0.00015324,0.00004412,-0.00051128,0.00013786,0.00017113,0.00 099583,0.00018503,-0.00048793,-0.00057255,-0.00057786,-0.00012766,-0.0 0018203,0.00070001,-0.00002074,-0.00137974,-0.00026452,0.00128944,0.00 214561,-0.00343205,0.00635757,-0.03695974,-0.01068959,0.01278226,0.009 80218,-0.12271627,-0.01036278,0.01783286,0.04475238,0.00717109,-0.0309 7297,-0.02546537,0.01154556,0.03872642,-0.05397980,0.06856649,-0.10143 310,-0.31253188,-0.13520334,-0.04185695,0.71263032,-0.00001705,-0.0000 0415,-0.00013005,-0.00005554,-0.00008536,-0.00007709,0.00007640,0.0000 5630,0.00008762,0.00003725,-0.00004746,-0.00001101,0.00000652,0.000019 93,0.00000974,0.00000371,0.00000070,-0.00001750,0.00000563,-0.00001344 ,0.00000813,0.00001008,-0.00000395,-0.00001578,0.00012516,-0.00023456, 0.00037594,-0.11016140,0.09836459,0.26253570,0.00000059,-0.00000748,-0 .00000217,-0.00000522,0.00002044,0.00001493,-0.00003498,-0.00000459,0. 00003535,-0.00010856,0.00004428,-0.00013124,0.00014844,-0.00002370,0.0 0010035,-0.00000516,-0.00001172,-0.00003770,-0.00000463,0.00009933,0.0 0006817,0.00001525,-0.00020789,0.00005513,0.00006565,0.00039965,0.0000 7393,-0.00018939,-0.00022887,-0.00022983,-0.00000793,-0.00015785,0.000 26181,0.00009276,-0.00002236,-0.00040847,0.00012287,0.00001320,-0.0001 5109,-0.00120461,0.00015330,-0.00054146,-0.00120203,0.00020343,0.00054 449,0.00766212,0.00135948,-0.00036262,-0.00164649,0.00742203,0.0075093 8,-0.07171116,0.01814591,0.04915892,-0.00185253,-0.00026603,0.01098686 ,0.00759655,-0.00153786,0.00078087,0.17856888,-0.00007237,0.00009404,0 .00024970,0.00006857,0.00010655,0.00009573,-0.00009634,-0.00007027,-0. 00010778,-0.00004445,0.00004896,0.00002070,-0.00000741,-0.00002366,-0. 00001695,-0.00000503,-0.00000130,0.00002316,-0.00000747,0.00001739,-0. 00001084,-0.00001531,0.00000551,0.00002133,0.00002141,0.00041037,-0.00 021273,0.09837134,-0.17307486,-0.36388555,-0.00000077,0.00001021,0.000 00324,0.00000662,-0.00002683,-0.00001961,0.00004685,0.00000807,-0.0000 3983,0.00010638,-0.00004388,0.00014761,-0.00018104,0.00001929,-0.00012 895,0.00000787,0.00001703,0.00004606,0.00000460,-0.00012312,-0.0000834 1,-0.00002007,0.00025945,-0.00006870,-0.00008174,-0.00049915,-0.000090 96,0.00023585,0.00028588,0.00028487,0.00004124,0.00018882,-0.00028257, -0.00010076,0.00005634,0.00034152,-0.00002090,-0.00010805,0.00017776,- 0.00015938,-0.00017427,0.00026112,0.00016994,-0.00318573,-0.00008231,0 .00084255,-0.00667620,0.00123517,0.01052606,-0.01366361,-0.03893709,0. 01813827,-0.10844016,-0.05874848,-0.00343464,0.01700517,0.00905326,-0. 00095263,-0.00023661,0.00659650,-0.12279346,0.28654533,-0.00014415,0.0 0000554,0.00046793,0.00019552,0.00030438,0.00027310,-0.00027607,-0.000 20119,-0.00031125,-0.00012125,0.00014736,0.00004058,-0.00001923,-0.000 06803,-0.00003761,-0.00001400,-0.00000364,0.00006531,-0.00002133,0.000 04941,-0.00003109,-0.00004351,0.00001590,0.00006067,0.00024293,0.00091 365,-0.00108360,0.26254450,-0.36389071,-1.00849921,-0.00000226,0.00002 900,0.00000921,0.00001841,-0.00007626,-0.00005516,0.00013515,0.0000248 5,-0.00011469,0.00030334,-0.00013710,0.00043882,-0.00052059,0.00006042 ,-0.00036990,0.00002134,0.00004834,0.00013173,0.00001503,-0.00035277,- 0.00023848,-0.00005689,0.00074288,-0.00019677,-0.00023353,-0.00142839, -0.00026087,0.00067548,0.00081897,0.00081826,0.00013555,0.00054591,-0. 00086886,-0.00040303,0.00003087,0.00136410,-0.00005739,-0.00003837,0.0 0052841,-0.00046132,-0.00089024,0.00079334,0.00050045,-0.00010773,-0.0 0330970,-0.00021503,-0.00096601,0.00883618,0.00648499,-0.02597382,-0.0 1766812,0.04914970,-0.05871798,-0.24324613,0.01200985,-0.00397229,-0.0 4767109,0.00066889,0.00880588,0.00221329,-0.32850131,0.44445744,1.3065 4564,0.00000810,-0.00000885,0.00000365,-0.00000631,0.00000217,-0.00000 530,-0.00002634,-0.00001502,-0.00003120,0.00002371,-0.00006113,-0.0000 3701,-0.00000244,-0.00001162,-0.00000889,-0.00222755,0.00039422,-0.002 60457,-0.00548582,-0.00345828,0.00386883,0.00598903,0.00085761,0.00213 812,-0.00001836,0.00000481,0.00000629,0.00000004,-0.00000016,-0.000000 50,-0.04740193,-0.02530549,0.06146655,0.00542626,0.00087488,0.00134332 ,0.00190730,-0.00040952,0.00086654,0.00024052,0.00000975,-0.00052081,- 0.00007110,-0.00005421,0.00001754,-0.00002287,0.00002312,0.00000707,0. 00002460,-0.00002257,0.00000473,0.00000726,0.00003138,-0.00001214,-0.0 0000765,-0.00004617,-0.00001134,0.00003826,0.00004773,0.00005574,0.000 05190,0.00006361,0.00003796,0.00000523,0.00000017,-0.00004419,-0.00000 065,-0.00000858,-0.00000597,0.00000408,0.00001377,-0.00000215,0.000002 94,-0.00000092,-0.00000147,0.00000006,-0.00000117,0.00000024,-0.000000 30,-0.00000028,0.00000014,0.00000019,-0.00000060,-0.00000043,-0.000000 02,0.00000031,-0.00000077,-0.00000023,0.00000118,-0.00000010,-0.000000 07,0.00000020,0.00000057,0.04110297,-0.00000023,-0.00000555,0.00000093 ,0.00000454,0.00000591,0.00000671,0.00000736,-0.00001346,-0.00000907,- 0.00004477,0.00003718,0.00003919,-0.00000282,0.00001632,0.00001103,-0. 00675895,-0.01005811,0.02718889,0.00368507,0.01186593,-0.01659054,0.00 173764,-0.00067431,-0.00535030,-0.00000484,0.00000185,-0.00000381,0.00 000006,-0.00000013,-0.00000028,-0.02576317,-0.10965212,0.11107219,0.00 051796,-0.00697720,0.00004718,-0.00002831,0.00123572,-0.00035972,-0.00 005308,-0.00007506,-0.00011300,-0.00000070,0.00000353,0.00000503,-0.00 000438,-0.00000796,-0.00000288,0.00000749,-0.00001360,-0.00000467,0.00 000515,0.00001875,-0.00000044,-0.00000554,-0.00002657,-0.00000465,0.00 000461,0.00002961,0.00001053,0.00003293,0.00002751,0.00001473,0.000004 49,-0.00000359,-0.00000185,0.00000180,-0.00000452,-0.00000414,-0.00000 012,0.00000728,0.00000173,0.00000085,-0.00000083,-0.00000232,0.0000000 1,-0.00000109,0.00000052,-0.00000003,-0.00000033,-0.00000002,0.0000001 2,-0.00000042,-0.00000030,0.00000010,0.00000030,-0.00000064,-0.0000001 2,0.00000116,-0.00000008,-0.00000007,0.00000011,0.00000032,0.02689679, 0.11372994,-0.00000294,-0.00002576,0.00003008,0.00002790,0.00003163,0. 00003648,0.00002219,-0.00003564,-0.00002038,0.00008745,0.00003056,-0.0 0004403,-0.00000086,-0.00000536,-0.00001340,-0.00147659,0.00056025,0.0 0279266,0.00296940,0.01130002,-0.01777929,0.00253707,-0.00323100,-0.00 227850,-0.00001943,0.00000089,0.00000466,0.00000092,-0.00000131,-0.000 00348,0.06146441,0.10832791,-0.28766185,0.00117512,-0.00076992,0.00138 453,0.00010061,0.00095009,0.00036016,-0.00003694,-0.00003214,-0.000297 66,-0.00004548,-0.00000617,-0.00001951,-0.00000660,-0.00001241,-0.0000 0807,0.00000036,-0.00005006,-0.00003174,0.00000825,0.00005452,-0.00000 014,-0.00001090,-0.00009429,-0.00001736,0.00001407,0.00008283,0.000043 52,0.00008834,0.00006665,0.00009731,0.00001122,-0.00000364,-0.00003946 ,0.00000736,-0.00002857,-0.00003047,0.00000135,0.00005475,0.00000180,0 .00000250,-0.00000290,-0.00000328,0.00000086,-0.00000543,-0.00000137,- 0.00000054,-0.00000023,0.00000154,0.00000128,-0.00000351,-0.00000400,0 .00000022,0.00000140,-0.00000200,0.00000035,0.00000363,-0.00000297,-0. 00000117,0.00000158,0.00000442,-0.06717370,-0.11720906,0.30333010,-0.0 0000103,-0.00002454,0.00008903,0.00002017,0.00001303,0.00002202,-0.000 01856,-0.00001808,-0.00001400,-0.00031560,-0.00051451,0.00004249,-0.00 001314,-0.00019435,-0.00001600,-0.00350747,-0.00621635,0.00163967,0.00 557809,0.00132225,0.00181819,-0.00066151,0.00376521,-0.00440661,0.0000 0102,-0.00001126,0.00000444,0.00000102,-0.00000160,-0.00000436,0.00602 142,0.00019162,0.00295166,-0.03494218,-0.02681230,0.02246918,-0.000927 55,-0.00008464,0.00023423,0.00026524,0.00104033,0.00013147,-0.00000926 ,-0.00008939,-0.00002619,0.00002464,0.00001361,0.00002232,-0.00003373, -0.00001006,-0.00003466,-0.00000320,-0.00000040,0.,0.00000015,-0.00004 124,0.00000080,0.00003759,0.00002928,0.00004973,-0.00010521,-0.0001278 8,0.00005520,0.00002330,0.00001785,-0.00000573,-0.00000357,-0.00002495 ,-0.00002135,-0.00000589,0.00003900,-0.00000772,0.00000093,-0.00000262 ,0.00000571,0.00000097,-0.00000448,-0.00000406,-0.00000050,0.00000065, 0.00000212,0.00000175,-0.00000341,-0.00000575,-0.00000041,0.00000078,0 .00000023,0.00000156,0.00000068,-0.00000616,-0.00000150,0.00000210,0.0 0000574,0.00079740,-0.00030012,0.00014137,0.02788886,0.00000117,0.0000 3267,-0.00010241,-0.00003152,-0.00002815,-0.00004078,0.00000894,0.0000 3948,0.00002580,-0.00075871,0.00038331,0.00052827,-0.00008420,0.000270 97,0.00016584,-0.00024590,0.00788908,-0.00054729,0.00082791,-0.0020084 0,-0.00216002,-0.00347996,-0.01733484,0.01664733,-0.00000283,0.0000089 9,0.00000032,-0.00000143,0.00000184,0.00000519,0.00068760,0.00040949,- 0.00211979,-0.02448768,-0.27632644,0.13143289,-0.00011647,-0.00004973, 0.00077835,0.00009366,-0.00080265,-0.00018265,-0.00002146,0.00007707,0 .00000328,-0.00001291,0.00000621,-0.00002046,0.00002742,0.00004203,0.0 0004858,-0.00001123,-0.00002481,-0.00000535,0.00000881,0.00006622,-0.0 0000070,-0.00005433,-0.00005615,-0.00005013,0.00005528,0.00013336,-0.0 0005026,-0.00002246,-0.00001455,-0.00000048,0.00000375,0.00003096,0.00 002552,0.00000414,-0.00005162,0.00000800,-0.00000026,0.00000400,-0.000 00446,-0.00000145,0.00000611,0.00000430,0.00000048,-0.00000065,-0.0000 0246,-0.00000200,0.00000428,0.00000669,0.00000020,-0.00000111,0.000000 27,-0.00000170,-0.00000162,0.00000693,0.00000192,-0.00000247,-0.000006 77,-0.00000197,0.00056819,0.00004436,0.02772830,0.28675503,0.00001437, 0.00000659,-0.00002703,-0.00001053,-0.00001297,-0.00001400,-0.00000984 ,0.00001588,0.00000505,0.00053720,-0.00018786,-0.00047147,0.00002170,0 .00009238,-0.00003239,0.00110662,0.02475844,-0.01090036,0.00172788,-0. 00396776,0.00001432,-0.00247945,-0.01508622,0.01182691,-0.00000191,0.0 0000255,0.00000462,-0.00000053,0.00000065,0.00000172,0.00319420,-0.000 12747,-0.00535602,0.02136078,0.13658476,-0.13966220,-0.00025584,0.0002 5680,0.00077363,0.00000010,-0.00008773,0.00002291,0.00000688,0.0000387 1,0.00001296,0.00000453,0.00000601,-0.00001282,0.00000047,0.00002067,0 .00001114,-0.00000217,-0.00002222,-0.00000076,0.00000284,0.00003842,0. 00000691,-0.00001834,-0.00001697,-0.00002555,-0.00001249,0.00003033,-0 .00002380,-0.00000134,-0.00001279,0.00000053,-0.00000247,0.00000486,-0 .00000381,-0.00000100,-0.00000858,-0.00000085,0.00000133,0.00000078,-0 .00000093,-0.00000048,0.00000144,0.00000112,0.00000011,-0.00000008,-0. 00000070,-0.00000055,0.00000110,0.00000203,-0.00000001,-0.00000037,-0. 00000019,-0.00000049,-0.00000019,0.00000208,0.00000066,-0.00000082,-0. 00000224,0.00006643,0.00144030,0.00028312,-0.02495805,-0.14383364,0.14 390373,0.00002383,0.00010424,-0.00021360,-0.00101943,-0.00030213,0.003 33849,-0.00013047,-0.00140208,-0.00038699,-0.00067810,0.00054921,0.000 00619,0.00097868,0.00022632,-0.00122946,0.00002446,0.00000315,-0.00000 324,0.00000167,-0.00002673,0.00002309,0.00012792,-0.00007736,-0.000037 01,-0.00005304,0.00001308,-0.00013358,-0.00000353,0.00000439,0.0000119 1,-0.00003058,-0.00000804,-0.00000242,-0.00012788,0.00013497,0.0000852 6,-0.00043384,0.00026134,-0.00054690,-0.00118673,-0.00064711,0.0022859 5,0.00215726,-0.01747914,0.00184103,-0.03943650,-0.00652523,-0.0136593 0,0.00422221,0.01556633,0.00028086,0.00080305,0.00175455,-0.00305462,0 .00041794,-0.00035217,-0.00071225,0.00029296,0.00053419,-0.00480000,0. 00045794,-0.00007036,0.00001358,-0.00020008,-0.00003180,0.00020065,-0. 00002200,0.00012434,0.00011713,0.00004167,-0.00022844,0.00004496,0.000 00765,0.00001110,-0.00000159,-0.00000280,0.00001713,0.00001059,0.00000 002,-0.00000158,-0.00000779,-0.00000480,0.00001285,0.00001526,-0.00000 109,-0.00000367,0.00000467,-0.00000414,-0.00000895,0.00001330,0.000004 79,-0.00000550,-0.00001556,0.00000190,0.00000232,-0.00000650,-0.000051 19,0.00003177,-0.00000283,0.03386479,0.00000638,-0.00004124,0.00013587 ,-0.00046054,0.00146679,-0.00058058,-0.00020362,-0.00061859,-0.0000304 5,0.00269982,0.00060843,0.00362735,0.00020487,0.00102718,-0.00005435,0 .00001373,-0.00000508,0.00005782,-0.00003084,0.00002032,-0.00000891,0. 00001346,0.00000176,0.00005784,-0.00002052,-0.00009270,0.00028200,0.00 000647,-0.00000848,-0.00002325,-0.00002239,0.00001593,0.00001164,0.000 01460,0.00000313,-0.00001126,0.00010297,0.00007410,-0.00019427,0.00012 384,-0.00270266,0.00040780,0.00016771,-0.00940339,-0.00005674,-0.00751 339,-0.34627687,-0.00708673,-0.00318506,-0.01310922,-0.00328818,0.0016 9388,-0.00073173,0.00212079,0.00045859,0.00118581,0.00041121,-0.001269 84,0.00060235,-0.00181253,-0.00026105,-0.00009525,0.00031478,0.0001282 8,0.00001087,-0.00020893,0.00009898,-0.00023342,-0.00044430,-0.0000565 2,0.00054999,-0.00001804,-0.00000313,0.00000338,0.00002290,0.00000829, -0.00002740,-0.00003162,-0.00000390,0.00000967,0.00001976,0.00000964,- 0.00002915,-0.00002920,0.00000136,0.00000804,-0.00001026,0.00000514,0. 00001165,-0.00001736,-0.00000898,0.00001079,0.00003119,0.00000171,0.00 000150,0.00000212,-0.00000286,0.00001047,-0.00000329,0.00728855,0.3682 1484,-0.00006914,0.00006478,-0.00025002,0.00329028,-0.00060017,0.00001 092,-0.00076576,-0.00135176,-0.00012371,-0.00016306,0.00093916,-0.0006 8371,-0.00130356,0.00111378,-0.00372847,0.00001164,0.00000839,-0.00007 926,-0.00001449,-0.00001914,0.00003155,-0.00006043,-0.00003414,-0.0000 1232,0.00002786,0.00000669,-0.00000026,-0.00000186,0.00000264,0.000007 03,0.00001016,-0.00001210,-0.00003716,0.00002062,0.00001476,0.00008456 ,0.00013992,0.00003620,0.00052461,0.00168294,-0.00123474,-0.00051136,0 .00208571,-0.01803525,0.00358862,-0.01355944,-0.01051477,-0.04657410,0 .00111357,0.02107502,0.00465361,-0.00402455,0.00212290,-0.00131542,-0. 00121187,-0.00046749,-0.00055729,-0.00395866,-0.00097475,0.00001617,0. 00020273,0.00024973,-0.00037493,-0.00007084,-0.00004695,0.00000630,0.0 0003444,0.00003584,-0.00000067,0.00001124,-0.00005216,0.00001831,-0.00 000456,0.00000720,-0.00001365,-0.00000286,0.00000639,0.00000642,0.0000 0133,-0.00000067,-0.00000299,-0.00000300,0.00000441,0.00000970,0.00000 135,-0.00000059,-0.00000203,-0.00000349,0.00000027,0.00001249,0.000002 53,-0.00000348,-0.00000936,0.00000070,0.00000154,-0.00000362,-0.000021 01,0.00003313,0.00001245,0.01647844,0.00647102,0.04509550,0.00010356,0 .00031408,0.00008484,-0.00053339,0.00049998,0.00247085,-0.00006058,-0. 00021889,-0.00071844,-0.00023322,0.00005647,-0.00000520,0.00003680,-0. 00008273,0.00007897,0.00002124,0.00004146,-0.00002980,-0.00002393,0.00 000715,-0.00001211,-0.00006012,0.00000510,-0.00003608,0.00009368,-0.00 011575,-0.00075360,-0.00000105,0.00000121,0.00000355,0.00001265,-0.000 02409,-0.00005928,-0.00003256,0.00002935,0.00000910,-0.00020491,-0.000 44497,0.00018889,0.00177689,0.00018923,-0.00119610,0.00031366,-0.00241 791,0.00293247,0.00176309,0.00014526,-0.00215693,0.00248915,-0.0034898 5,-0.00393624,-0.14772475,0.08882760,-0.11079401,-0.01302283,0.0010550 0,-0.01121584,0.00115816,0.00320027,-0.00594059,-0.00106794,0.00112664 ,-0.00152526,-0.00089700,-0.00049969,0.00093165,-0.00006236,0.00020637 ,0.00003173,0.00007319,-0.00040771,0.00019359,0.00002732,0.00002328,0. 00001683,-0.00000093,0.00000955,0.00000416,-0.00000274,0.00000112,-0.0 0001039,-0.00000147,0.00001009,0.00000387,-0.00000353,-0.00000434,0.00 000986,-0.00000024,-0.00001473,-0.00000241,0.00000173,-0.00000136,-0.0 0000454,-0.00000856,-0.00000233,-0.00000357,0.00000405,0.00000032,0.00 000123,0.00006526,-0.00000399,-0.00005236,0.15574796,0.00005885,0.0000 2611,-0.00010305,-0.00005362,0.00345801,0.00031295,-0.00025556,0.00043 038,-0.00059278,0.00012160,0.00002449,0.00020213,0.00001035,0.00008137 ,-0.00014644,0.00000615,0.00000962,-0.00002637,-0.00000270,-0.00001001 ,0.00001225,0.00003853,-0.00001754,-0.00002216,0.00002451,0.00006222,- 0.00012558,-0.00000388,0.00000510,0.00001404,-0.00000197,-0.00001428,- 0.00001150,-0.00001089,0.00002892,0.00002263,-0.00006688,0.00000374,-0 .00003312,0.00005555,-0.00006789,0.00015198,-0.00089858,-0.00064329,-0 .00112239,-0.00034646,-0.00540330,-0.00049881,0.02099789,-0.01235182,0 .02039442,0.08069706,-0.11790032,0.07759095,-0.01003255,0.01178285,-0. 00886967,-0.00277970,0.00020404,-0.00307890,0.00002139,0.00006258,-0.0 0016534,-0.00004128,0.00000434,0.00008921,-0.00007887,0.00011547,0.000 23129,0.00000495,-0.00028293,0.00000756,0.00001040,-0.00000302,-0.0000 1990,-0.00000577,0.00001453,0.00002052,0.00000265,-0.00000651,-0.00001 148,-0.00000565,0.00001631,0.00001819,-0.00000078,-0.00000394,0.000003 28,-0.00000268,-0.00000327,0.00001329,0.00000528,-0.00000665,-0.000019 02,0.00000045,-0.00000008,-0.00000190,-0.00000275,0.00000439,0.0000010 3,0.00056960,-0.00053478,0.00113627,-0.08803406,0.12094002,-0.00021644 ,-0.00033831,0.00053788,0.00193462,-0.00018105,-0.00114976,-0.00034581 ,0.00062232,0.00023757,0.00024427,0.00003147,0.00031919,-0.00006299,0. 00004234,-0.00019232,-0.00004365,-0.00006441,0.00016813,-0.00000954,0. 00007695,-0.00004017,-0.00011513,0.00003720,0.00020790,-0.00018093,-0. 00029152,0.00135694,0.00002326,-0.00003083,-0.00008376,-0.00002051,0.0 0009546,0.00010208,0.00005192,-0.00017709,-0.00010813,0.00056584,0.000 47996,-0.00013566,-0.00229197,-0.00031566,0.00010518,0.00024795,0.0006 1606,-0.00235436,-0.00051230,-0.00020645,0.00382992,-0.00356727,0.0020 2281,0.00218254,-0.11411543,0.07897602,-0.14478011,-0.00936442,0.00756 807,-0.01145003,-0.00543495,-0.00373382,0.00152772,0.00091430,-0.00123 508,0.00204888,0.00097339,0.00034908,-0.00116804,0.00041431,-0.0008585 0,-0.00144366,-0.00015225,0.00200063,-0.00020561,-0.00006013,0.0000060 7,0.00010881,0.00003422,-0.00009093,-0.00012369,-0.00001342,0.00003777 ,0.00007587,0.00003462,-0.00010348,-0.00010844,0.00000556,0.00002691,- 0.00002765,0.00001819,0.00003066,-0.00007246,-0.00003247,0.00003951,0. 00011357,0.00000956,0.00000510,0.00001457,0.00000119,-0.00000845,-0.00 000480,-0.00010911,-0.00011468,0.00015591,0.13135204,-0.08538635,0.150 40590,0.00413798,0.00015552,0.00226332,-0.00008695,0.00004025,-0.00012 422,-0.00155492,-0.00082114,0.00025383,0.00259951,0.00055124,0.0020455 0,-0.00020928,0.00058598,0.00063983,0.00001995,-0.00002488,-0.00007550 ,0.00004946,-0.00008513,0.00008941,0.00024510,-0.00012886,-0.00021869, -0.00440597,0.00039475,-0.00127151,0.00000185,-0.00000096,-0.00000251, -0.00000182,-0.00004560,-0.00002276,-0.00001839,0.00005897,-0.00006778 ,0.00018901,-0.00004631,-0.00090291,0.00391083,0.00712920,-0.00510534, 0.00076845,-0.00265248,0.00069371,0.00057986,0.00052746,-0.00039004,-0 .00016039,0.00037948,0.00042543,-0.00070510,0.00016640,-0.00022036,0.0 0053027,-0.00135485,0.00028156,0.00085256,0.00129278,-0.00015296,-0.03 986597,0.00258644,0.00832380,0.00784616,-0.00864725,0.00025742,0.00046 860,-0.00078282,0.00034211,0.00093494,0.00040912,0.00014512,0.00010249 ,0.00000575,-0.00005616,0.00006183,-0.00002140,0.00003122,0.00000073,- 0.00000552,-0.00000601,0.00000499,-0.00000490,0.00000417,0.00001289,0. 00001093,-0.00001669,-0.00005533,0.00001737,0.00000678,-0.00000799,0.0 0000048,-0.00000141,-0.00000157,-0.00000387,-0.00000721,0.00001281,-0. 00000539,0.00000885,-0.00004686,0.00001367,-0.00003446,0.00018650,-0.0 0000068,-0.00017876,0.02513410,-0.00048514,0.00024754,0.00046498,0.000 11610,0.00029662,0.00021140,-0.00154090,-0.00395188,0.00176581,-0.0000 2181,0.00041061,-0.00122592,0.00019198,-0.00001805,0.00015590,0.000006 45,0.00003386,-0.00003663,0.00000453,-0.00001288,0.00000976,0.00017010 ,0.00007515,-0.00011226,0.00069300,0.00107040,-0.00213126,0.00000026,- 0.00000103,-0.00000203,0.00000231,-0.00002002,-0.00003760,-0.00000698, 0.00001818,0.00006555,-0.00039790,-0.00023800,-0.00009915,-0.00026951, -0.00517758,0.00105964,-0.00040927,-0.00003217,-0.00032669,-0.00020225 ,0.00007462,-0.00001176,0.00018099,-0.00056129,-0.00012136,-0.00001008 ,0.00107287,-0.00017479,-0.00067116,-0.00168154,-0.00080691,0.00204815 ,0.00203636,0.00276538,0.00041378,-0.34658242,-0.03450246,-0.00004498, -0.01253601,-0.00103689,0.00008829,-0.00056370,-0.00028489,-0.00017971 ,0.00075264,0.00038084,0.00004189,-0.00008245,-0.00021004,-0.00001598, -0.00006371,0.00007245,0.00000608,-0.00002749,-0.00001865,-0.00000314, -0.00000775,0.00001488,0.00000896,0.00001975,-0.00004903,-0.00001106,0 .00006979,0.00004359,0.00000206,-0.00000056,-0.00000451,-0.00000454,-0 .00000049,-0.00000324,-0.00001365,0.00001815,0.00000174,0.00001364,0.0 0003816,0.00001242,-0.00002799,-0.00002173,0.00012324,0.00014087,0.364 86892,0.00226490,0.00058375,-0.00252315,0.00022053,0.00015699,0.000174 11,0.00202982,0.00279161,0.00163707,0.00151877,-0.00541969,-0.00530978 ,0.00052417,0.00037026,0.00028623,0.00003043,0.00005369,-0.00000315,0. 00002719,0.00001366,-0.00002133,0.00003004,0.00028589,-0.00002416,-0.0 0174130,-0.00000356,0.00053152,0.00000464,-0.00000540,-0.00001540,-0.0 0002301,-0.00000498,-0.00003876,-0.00009078,-0.00010208,0.00011729,-0. 00019306,-0.00001032,0.00002421,-0.00059592,-0.02392189,0.00238283,0.0 0067712,-0.00051860,0.00109717,-0.00009080,0.00021134,-0.00017092,-0.0 0009640,0.00003292,-0.00001919,-0.00014810,-0.00014622,0.00006076,0.00 093856,0.00033775,0.00082899,-0.00418518,-0.00205741,-0.00539307,0.003 15307,-0.03395985,-0.05717255,0.00185846,0.02597706,0.00391207,0.00029 183,0.00146206,-0.00044682,0.00047958,0.00006938,0.00024972,-0.0000308 2,-0.00005455,0.00017161,0.00002983,0.00004221,-0.00003424,-0.00000628 ,-0.00000054,0.00002419,0.00001044,-0.00001175,-0.00003102,-0.00000206 ,-0.00001571,0.00002478,0.00000269,-0.00001960,-0.00007237,-0.00000957 ,0.00000594,0.00002508,-0.00000296,0.00000090,-0.00000220,-0.00003332, 0.00004486,0.00001178,0.00011017,0.00005909,0.00013725,0.00006245,0.00 001991,-0.00001107,-0.00730792,0.03399790,0.06031806,-0.00167869,-0.00 472625,0.00257804,0.00002971,0.00006975,0.00004611,-0.00006325,0.00001 051,-0.00005057,0.00008347,-0.00021875,0.00005678,-0.00003275,0.000034 92,-0.00003072,0.00000127,0.00000956,-0.00000788,0.00000245,-0.0000003 2,0.00000584,0.00002507,-0.00000627,-0.00002264,0.00480312,0.00110540, 0.00103220,-0.00001333,-0.00000274,-0.00000932,0.00000103,-0.00000750, -0.00000525,-0.00000050,0.00000871,0.00001070,-0.00000696,-0.00002976, -0.00008464,0.00048502,0.00002281,-0.00026537,-0.00004301,-0.00014576, 0.00020263,-0.00001185,0.00002744,0.00000901,0.00004692,-0.00011588,-0 .00003862,-0.00002352,0.00021391,-0.00004798,0.00009857,-0.00036892,0. 00005075,-0.00000811,0.00022831,0.00007213,0.00118952,-0.00012571,0.00 080036,0.00343138,0.00082819,0.00188984,-0.03483917,-0.03264098,0.0285 9717,0.00223912,0.00187075,-0.00279350,-0.00158945,-0.00029673,-0.0004 7545,-0.00003581,0.00015923,0.00012523,-0.00028359,-0.00000926,-0.0000 1304,0.00003036,-0.00003572,0.00001328,0.00008725,-0.00000140,-0.00001 119,-0.00001575,0.00003806,0.00004460,0.00006104,0.00000255,0.00002250 ,-0.00000119,-0.00000011,-0.00000037,0.00000051,-0.00000059,0.00000063 ,-0.00000373,0.00000340,0.00000218,-0.00001304,-0.00001062,0.00003001, -0.00113242,0.00007419,-0.00038374,0.02643692,0.00105232,0.00780458,-0 .00489360,-0.00007619,-0.00012145,-0.00010635,0.00011110,0.00008721,0. 00009646,0.00006507,-0.00005321,-0.00014949,0.00002182,0.00004472,0.00 002658,0.00000496,-0.00000038,-0.00002213,0.00000775,-0.00001908,0.000 01107,0.00001346,-0.00000577,-0.00002076,0.00010444,-0.00525263,0.0006 0320,-0.00001663,0.00001443,0.00006617,0.00000092,-0.00000934,-0.00000 375,-0.00000712,0.00002849,0.00001846,-0.00004478,-0.00000614,0.000052 46,-0.00014384,-0.00005841,-0.00006513,0.00017833,0.00000159,0.0001573 9,-0.00001931,-0.00002828,-0.00005195,0.00000236,0.00013284,0.00008503 ,0.00002667,-0.00029149,0.00007808,0.00009822,0.00056288,0.00010385,-0 .00026199,-0.00031420,-0.00030565,-0.00017922,0.00077147,0.00090334,0. 00140989,-0.00131981,-0.00529755,-0.03192174,-0.26022292,0.14377248,-0 .00422663,-0.00662367,0.01717477,-0.00015922,0.00017057,0.00033979,-0. 00003932,-0.00060274,0.00046788,0.00001276,0.00037878,-0.00013781,-0.0 0004393,0.00006297,0.00013175,0.00000952,0.00004880,-0.00002061,0.0000 2808,-0.00001234,-0.00006641,0.00001549,0.00002110,-0.00008047,-0.0000 0008,-0.00000018,-0.00000152,-0.00000211,0.00000302,0.00000051,0.00000 562,-0.00001094,0.00000321,-0.00000289,0.00000742,-0.00003974,0.000083 72,0.00019856,-0.00020441,0.03394912,0.26410828,0.00151332,0.01817693, -0.00905896,0.00001328,0.00003887,0.00002473,-0.00005459,0.00000837,-0 .00012856,0.00020451,0.00025999,-0.00069312,0.00005581,0.00001398,0.00 018440,0.00000544,0.00000262,-0.00001354,0.00000124,-0.00000699,0.0000 0473,0.00001693,-0.00000647,-0.00000919,0.00124400,-0.00390248,0.00084 185,-0.00001214,0.00000934,0.00003097,0.00000029,-0.00000467,-0.000007 41,-0.00000705,0.00001455,0.00001461,-0.00001473,0.00002218,-0.0000150 8,0.00006882,-0.00049139,0.00020795,-0.00009496,0.00000200,0.00001466, -0.00001156,0.00001748,0.00000911,0.00002946,-0.00005388,-0.00002031,- 0.00001378,0.00013281,-0.00004418,-0.00001399,-0.00024509,-0.00002593, 0.00011168,0.00016204,0.00016309,0.00012804,0.00168393,0.00071695,0.00 211547,-0.00223873,-0.00448054,0.02882460,0.14534577,-0.15129515,-0.00 242531,-0.00641777,0.01123268,-0.00042896,0.00098729,-0.00023221,0.000 22139,-0.00111861,-0.00075739,-0.00007472,0.00022364,-0.00004078,0.000 00306,-0.00001223,0.00002546,0.00001984,0.00010563,-0.00001796,-0.0000 0679,-0.00001433,0.00004124,0.00001874,0.00001863,-0.00001500,-0.00000 039,-0.00000016,-0.00000122,-0.00000370,0.00000504,0.00000100,0.000005 35,0.00000889,0.00000731,-0.00000612,-0.00000302,0.00001962,-0.0001222 1,0.00010435,-0.00050339,-0.03177049,-0.15145574,0.15619685,-0.0001762 5,-0.00000555,0.00002894,-0.00001814,-0.00002638,-0.00002448,0.0000236 6,0.00001790,0.00002884,0.00001447,-0.00002423,-0.00000246,0.00000314, 0.00000845,-0.00000212,0.00000090,-0.00000004,-0.00000453,0.00000149,- 0.00000375,0.00000195,0.00000146,-0.00000032,-0.00000388,-0.00007147,- 0.00003215,0.00007693,-0.00018050,-0.00004312,0.00008587,0.00000015,-0 .00000165,-0.00000041,-0.00000170,0.00000536,0.00000410,-0.00000726,-0 .00000009,0.00001342,-0.00005332,0.00002518,-0.00005433,0.00004963,-0. 00001588,0.00003194,-0.00000061,-0.00000120,-0.00001291,-0.00000117,0. 00003027,0.00002203,0.00000426,-0.00006319,0.00001725,0.00002242,0.000 12326,0.00002459,-0.00006168,-0.00007095,-0.00007520,0.00004983,-0.000 05140,0.00011108,0.00019995,0.00004318,-0.00009000,0.00007049,-0.00009 633,0.00024791,-0.00311644,-0.00017630,-0.00097300,0.00325084,-0.00430 595,-0.00077515,-0.04158730,0.03349792,0.00924836,0.00272066,0.0080014 0,0.00094341,0.00670521,0.00071481,0.00288418,-0.00064017,-0.00013918, 0.00003989,0.00567180,-0.00010887,0.00205344,0.00040606,0.00041889,0.0 0004516,0.00000005,-0.00000001,-0.00000031,-0.00000032,0.00000062,0.00 000024,0.00000197,-0.00000321,0.00000068,0.00000046,0.00000145,-0.0000 1025,-0.00003265,0.00000217,-0.00001469,0.00080296,-0.00003820,0.00049 929,0.03046153,-0.00008265,0.00030159,0.00020586,-0.00000674,-0.000011 58,-0.00000982,0.00001232,0.00000853,0.00001344,0.00000219,-0.00000386 ,-0.00000635,0.00000264,0.00000238,-0.00000081,0.00000019,0.00000005,- 0.00000059,0.00000040,-0.00000033,0.00000014,-0.00000188,0.,0.00000052 ,-0.00013056,0.00004979,0.00038441,0.00003206,-0.00005245,-0.00018134, -0.00000005,-0.00000025,0.00000052,-0.00000058,0.00000034,0.00000085,0 .00000029,0.00000165,0.00000648,-0.00001611,-0.00000423,-0.00001390,0. 00001645,0.00000347,0.00001763,-0.00000194,-0.00000436,-0.00000484,0.0 0000036,0.00001204,0.00000749,0.00000327,-0.00002949,0.00000887,0.0000 1106,0.00005820,0.00001136,-0.00002960,-0.00003286,-0.00003419,-0.0000 0981,0.00003543,0.00009451,0.00009215,0.00003299,-0.00027610,0.0000662 3,-0.00022910,-0.00063421,0.00008949,-0.00029288,-0.00145103,0.0024824 8,-0.01451443,-0.00446809,0.03360188,-0.33657137,-0.03582930,0.0007034 0,-0.00660681,0.00040587,0.00081986,0.00165511,-0.00135942,-0.00017170 ,0.00044223,0.00036179,-0.00032501,-0.00021463,0.00355708,0.00002288,- 0.00027441,0.00018732,0.00000007,0.00000004,-0.00000004,-0.00000019,0. 00000019,0.00000014,0.00000037,-0.00000098,0.00000055,-0.00000046,0.00 000067,-0.00000382,0.00000188,0.00000968,-0.00001671,0.00010291,0.0004 2560,-0.00141669,-0.03697394,0.35577233,0.00002553,-0.00010052,-0.0001 6769,0.00006717,0.00010642,0.00009415,-0.00010000,-0.00007136,-0.00010 916,-0.00003269,0.00004799,0.00003712,-0.00001286,-0.00002544,-0.00000 773,-0.00000457,-0.00000103,0.00002129,-0.00000727,0.00001655,-0.00001 042,-0.00001483,0.00000554,0.00002004,0.00000123,-0.00007322,0.0000221 4,0.00005853,0.00014684,-0.00045715,-0.00000076,0.00000958,0.00000340, 0.00000618,-0.00002547,-0.00001803,0.00004489,0.00000762,-0.00003862,0 .00009818,-0.00003646,0.00013396,-0.00017428,0.00000617,-0.00013287,0. 00001210,0.00002073,0.00004528,0.00000209,-0.00011980,-0.00007831,-0.0 0002197,0.00025952,-0.00006970,-0.00008532,-0.00050189,-0.00009188,0.0 0024159,0.00028747,0.00028728,0.00004488,0.00011495,-0.00027321,-0.000 07541,-0.00019522,0.00039991,0.00022073,0.00049172,-0.00094343,-0.0009 5550,-0.00046878,0.00057375,-0.00325593,0.02363738,0.00826317,0.009267 92,-0.03453411,-0.06286325,0.00349594,-0.03020659,-0.00063744,0.002873 20,-0.00099167,-0.00420883,0.00003162,0.00023319,-0.00086369,0.0021494 8,0.00247268,-0.00365991,0.00018752,-0.00151854,0.00017509,0.00000017, 0.00000013,0.00000147,0.00000203,-0.00000237,-0.00000063,-0.00000547,0 .00001056,-0.00000343,0.00000069,-0.00000660,0.00003719,-0.00000981,-0 .00000070,0.00001650,0.00044095,-0.00121223,-0.00239898,-0.01290813,0. 04091075,0.06556829,0.00000662,0.00002511,0.00000618,0.00000722,0.0000 1130,0.00001011,-0.00001141,-0.00000825,-0.00001110,-0.00000422,0.0000 0672,0.00000519,-0.00000100,-0.00000307,-0.00000152,-0.00000073,-0.000 00035,0.00000301,-0.00000101,0.00000227,-0.00000160,-0.00000242,0.0000 0107,0.00000305,-0.00025722,0.00005742,0.00008114,0.00052971,0.0000059 0,0.00011873,-0.00000014,0.00000151,0.00000068,0.00000080,-0.00000381, -0.00000259,0.00000776,0.00000138,-0.00000463,0.00000970,-0.00000646,0 .00001789,-0.00001911,0.00000133,-0.00001515,0.00000255,0.00000212,0.0 0000501,-0.00000060,-0.00001156,-0.00000767,-0.00000286,0.00002677,-0. 00000723,-0.00001032,-0.00005330,-0.00001004,0.00002753,0.00003044,0.0 0003124,0.00001430,0.00002583,-0.00001478,-0.00003698,-0.00005287,0.00 003007,0.00000617,0.00000597,0.00002348,0.00029960,-0.00040338,0.00008 354,0.00679371,0.00138451,0.00273104,0.00267523,-0.00523520,0.00552149 ,-0.04328874,-0.02234983,0.03341196,0.00338056,0.00287760,-0.00298880, 0.00545540,0.00122564,0.00141431,-0.00058748,0.00016878,-0.00004291,-0 .00363813,-0.00024744,-0.00121585,0.00000008,0.00000003,0.00000021,0.0 0000032,-0.00000029,-0.00000004,-0.00000054,0.00000114,-0.00000038,0.0 0000075,-0.00000061,0.00000334,-0.00000074,0.00000044,0.00000030,-0.00 001877,0.00000345,-0.00000452,-0.00397641,-0.00043693,-0.00125137,0.03 296362,0.00000245,-0.00001380,-0.00000958,0.00000339,0.00000475,0.0000 0462,-0.00000353,-0.00000315,-0.00000469,-0.00000174,0.00000479,-0.000 00222,0.00000031,-0.00000118,0.00000048,-0.00000033,-0.00000022,0.0000 0163,-0.00000046,0.00000109,-0.00000073,-0.00000118,0.00000046,0.00000 179,0.00004575,-0.00003438,-0.00026145,0.00014774,-0.00005025,-0.00041 243,-0.00000007,0.00000078,0.00000022,0.00000033,-0.00000182,-0.000001 31,0.00000399,0.00000131,-0.00000263,0.00000712,-0.00000351,0.00001026 ,-0.00001089,0.00000497,-0.00000562,-0.00000074,-0.00000040,0.00000225 ,0.00000084,-0.00000631,-0.00000482,-0.00000032,0.00001167,-0.00000290 ,-0.00000296,-0.00002205,-0.00000369,0.00000956,0.00001273,0.00001262, 0.00001049,0.00000752,-0.00004156,-0.00000382,0.00002338,0.00000701,-0 .00000929,0.00004057,0.00005938,0.00005151,0.00051579,-0.00031573,0.00 123146,-0.00027343,-0.00253453,0.00190187,0.01132534,-0.01053727,-0.02 223242,-0.17866924,0.14020272,-0.00419551,-0.01478937,0.02341042,0.001 49372,-0.00460465,-0.00274449,0.00012709,-0.00019846,-0.00065400,-0.00 070775,0.00066735,0.00133302,0.00000003,0.,0.00000011,0.00000009,-0.00 000008,-0.00000006,-0.00000029,0.00000064,-0.00000013,-0.00000051,-0.0 0000032,0.00000229,-0.00000013,0.00000078,0.00000109,0.00000105,-0.000 01615,-0.00001317,-0.00044593,0.00088335,0.00012523,0.02288102,0.18577 338,0.00000808,-0.00007858,-0.00002688,-0.00003399,-0.00005185,-0.0000 4694,0.00004611,0.00003467,0.00005054,0.00001787,-0.00003139,-0.000012 80,0.00000511,0.00001350,0.00000642,0.00000261,0.00000066,-0.00001263, 0.00000385,-0.00000971,0.00000616,0.00001085,-0.00000329,-0.00001273,0 .00006608,-0.00024212,-0.00048237,0.00007280,0.00016553,0.00019765,0.0 0000053,-0.00000565,-0.00000257,-0.00000331,0.00001510,0.00001034,-0.0 0002755,-0.00000588,0.00001736,-0.00004786,0.00004084,-0.00006903,0.00 009060,-0.00001436,0.00005988,-0.00000387,-0.00000589,-0.00002288,-0.0 0000227,0.00006044,0.00004088,0.00000885,-0.00012515,0.00003234,0.0000 3909,0.00024029,0.00004334,-0.00011294,-0.00013806,-0.00013599,0.00000 083,-0.00011076,0.00008457,0.00005446,0.00016403,-0.00018498,0.0000402 5,-0.00006928,-0.00012385,-0.00003992,0.00150100,0.00000765,0.00273362 ,-0.00321172,-0.00278796,0.00317377,0.01925964,-0.01613170,0.03333873, 0.14108303,-0.22298394,-0.00062090,-0.00644123,0.00761022,0.00135546,- 0.00159975,0.00073737,-0.00006482,-0.00073919,-0.00006894,-0.00107063, -0.00055657,0.00055937,-0.00000013,-0.00000011,-0.00000087,-0.00000101 ,0.00000130,0.00000033,0.00000314,-0.00000547,0.00000162,0.00000069,0. 00000328,-0.00001913,-0.00000270,-0.00000280,-0.00000079,-0.00000391,0 .00000202,-0.00000021,-0.00123943,-0.00000080,0.00085636,-0.03763167,- 0.14893305,0.23243202,0.00004299,0.00003872,0.00003649,0.00000797,0.00 001285,0.00001140,-0.00001314,-0.00000975,-0.00001419,-0.00000702,0.00 000133,0.00000703,-0.00000208,-0.00000286,-0.00000557,-0.00000071,-0.0 0000038,0.00000296,-0.00000115,0.00000214,-0.00000162,-0.00000269,0.00 000078,0.00000271,0.00008758,0.00001336,0.00003463,0.00051710,0.000074 35,0.00010592,-0.00000010,0.00000157,0.00000069,0.00000090,-0.00000345 ,-0.00000246,0.00000744,0.00000092,-0.00000406,0.00000761,-0.00000279, 0.00001702,-0.00002143,0.00000294,-0.00001503,0.00000106,0.00000191,0. 00000606,0.00000093,-0.00001542,-0.00000981,-0.00000192,0.00003211,-0. 00000785,-0.00001121,-0.00006032,-0.00001183,0.00003042,0.00003532,0.0 0003567,0.00000879,0.00002001,-0.00002824,-0.00002901,-0.00001365,0.00 002789,-0.00025445,0.00002415,0.00007943,0.00008166,0.00031039,-0.0001 4219,0.00693662,0.00069219,0.00297811,-0.00053442,-0.00012932,0.000078 27,0.00541552,-0.00009316,0.00203729,0.00340586,-0.00469495,-0.0004142 8,-0.04257212,0.03387730,0.00989965,0.00308278,0.00769246,0.00086355,- 0.00354049,-0.00052701,-0.00114990,0.00000007,0.00000004,0.00000023,0. 00000034,-0.00000031,-0.00000006,-0.00000060,0.00000111,-0.00000041,-0 .00000013,-0.00000087,0.00000464,0.00000439,0.00000036,0.00000280,0.00 000946,-0.00000177,-0.00000313,-0.00102971,-0.00006215,-0.00027956,0.0 0063234,-0.00019758,0.00007314,0.03184798,0.00000641,-0.00006320,-0.00 001581,-0.00002464,-0.00003766,-0.00003411,0.00003408,0.00002577,0.000 03777,0.00001397,-0.00002134,-0.00000989,0.00000341,0.00000926,0.00000 458,0.00000187,0.00000070,-0.00000907,0.00000282,-0.00000673,0.0000043 6,0.00000740,-0.00000231,-0.00000902,0.00002036,-0.00006168,-0.0000344 0,-0.00007323,0.00018979,0.00043472,0.00000037,-0.00000417,-0.00000174 ,-0.00000239,0.00001063,0.00000751,-0.00001975,-0.00000444,0.00001335, -0.00003758,0.00002406,-0.00005159,0.00006678,-0.00001043,0.00004450,- 0.00000259,-0.00000448,-0.00001650,-0.00000191,0.00004393,0.00002973,0 .00000650,-0.00009166,0.00002381,0.00002874,0.00017656,0.00003205,-0.0 0008351,-0.00010168,-0.00010080,-0.00000825,-0.00006854,0.00008480,0.0 0002940,0.00005606,-0.00008949,0.00004107,-0.00005895,-0.00022541,-0.0 0008687,-0.00013437,0.00041762,0.00077430,0.00142730,-0.00117334,-0.00 010550,0.00057119,0.00006936,-0.00037254,-0.00013348,0.00353606,0.0025 1918,-0.01367421,-0.00502754,0.03363300,-0.33751912,-0.04176418,0.0005 6955,-0.00496223,0.00049526,-0.00010310,0.00022501,-0.00106405,-0.0000 0009,-0.00000008,-0.00000064,-0.00000075,0.00000089,0.00000027,0.00000 227,-0.00000401,0.00000121,0.00000053,0.00000237,-0.00001410,-0.000000 87,-0.00000195,-0.00000188,0.00000073,0.00000542,0.00000821,-0.0000652 4,-0.00008074,-0.00006154,0.00017584,-0.00066480,-0.00030498,-0.036546 99,0.35416466,0.00001027,-0.00012972,-0.00002078,-0.00002640,-0.000041 14,-0.00003678,0.00003937,0.00002975,0.00004360,0.00001645,-0.00001690 ,-0.00002098,0.00000533,0.00000959,0.00000666,0.00000182,0.00000088,-0 .00000898,0.00000291,-0.00000663,0.00000449,0.00000714,-0.00000230,-0. 00000855,0.00000626,0.00000585,0.00004339,0.00015316,-0.00015625,-0.00 002502,0.00000041,-0.00000430,-0.00000187,-0.00000250,0.00001065,0.000 00764,-0.00001972,-0.00000383,0.00001437,-0.00004191,0.00001959,-0.000 05472,0.00007201,-0.00000725,0.00005045,-0.00000368,-0.00000613,-0.000 01781,-0.00000202,0.00004734,0.00003116,0.00000762,-0.00010155,0.00002 670,0.00003272,0.00019721,0.00003637,-0.00009537,-0.00011422,-0.000113 98,-0.00000731,-0.00006654,0.00008912,0.00003302,0.00006895,-0.0001105 5,0.00008415,-0.00012622,-0.00054331,-0.00002408,-0.00120785,0.0005585 6,0.00296965,-0.00072650,-0.00439779,0.00005993,0.00019357,-0.00083152 ,0.00211044,0.00238186,-0.00362403,-0.00277968,0.02478293,0.00635916,0 .00996977,-0.04284714,-0.06485520,0.00324118,-0.02912483,0.00010107,-0 .00126860,0.00076388,0.00118392,-0.00000005,-0.00000010,-0.00000066,-0 .00000082,0.00000099,0.00000027,0.00000258,-0.00000428,0.00000147,0.00 000022,0.00000254,-0.00001517,0.00000052,-0.00000121,-0.00000378,0.000 00225,-0.00000453,0.00001653,-0.00028301,-0.00008786,0.00009876,-0.000 04797,0.00123715,0.00042053,-0.01291401,0.04478958,0.06467497,0.000168 69,-0.00012930,0.00005707,-0.00001887,-0.00002943,-0.00002589,0.000025 18,0.00001832,0.00002868,0.00000711,-0.00002414,-0.00000319,0.00000538 ,0.00000716,-0.00000160,0.00000071,-0.00000083,-0.00000309,0.00000086, -0.00000302,0.00000098,-0.00000208,-0.00000030,-0.00000151,-0.00000541 ,0.00063392,0.00046851,-0.00017275,0.00006724,0.00000550,0.,-0.0000006 7,0.00000043,-0.00000157,0.00000351,0.00000263,-0.00000134,0.00000548, 0.00001787,-0.00007810,0.00001577,-0.00003542,0.00004466,-0.00000550,0 .00002407,-0.00000295,-0.00000475,-0.00001311,-0.00000174,0.00003412,0 .00002233,0.00000512,-0.00007237,0.00001830,0.00002318,0.00013647,0.00 002756,-0.00006382,-0.00007589,-0.00007573,0.00007429,-0.00002664,0.00 005085,-0.00029298,-0.00007134,-0.00000667,0.00006053,-0.00014443,-0.0 0010703,-0.00331746,-0.00023365,-0.00063378,0.00445807,0.00225083,-0.0 0307449,0.00535474,0.00124832,0.00148156,-0.00066044,0.00011537,-0.000 15045,0.00687102,0.00126271,0.00259137,0.00279872,-0.00495673,0.005713 82,-0.04516191,-0.02321116,0.03291894,0.00037969,-0.00023270,0.0003153 3,0.00000020,0.00000004,-0.00000019,-0.00000030,0.00000061,0.00000025, 0.00000202,-0.00000298,0.00000037,0.00000069,0.00000189,-0.00001106,0. 00000238,-0.00000221,0.00000825,-0.00005629,-0.00002391,-0.00002352,0. 00049018,0.00018418,-0.00007127,-0.00095459,-0.00010430,-0.00024150,-0 .00410689,-0.00040408,-0.00131391,0.03412410,-0.00003712,0.00074253,0. 00017682,0.00005334,0.00008885,0.00007586,-0.00008878,-0.00005951,-0.0 0009099,-0.00002175,0.00004703,0.00001692,-0.00000988,-0.00001767,-0.0 0000703,-0.00000304,-0.00000002,0.00001299,-0.00000496,0.00001025,-0.0 0000559,-0.00000679,0.00000246,0.00001012,-0.00024880,0.00015912,0.000 75213,0.00002156,-0.00023653,-0.00006711,-0.00000023,0.00000540,0.0000 0112,0.00000489,-0.00001486,-0.00001123,0.00001522,-0.00000105,-0.0000 2591,0.00006248,-0.00001714,0.00005586,-0.00011896,-0.00003050,-0.0001 1405,0.00001869,0.00002881,0.00003534,-0.00000423,-0.00009210,-0.00005 607,-0.00002425,0.00021618,-0.00005993,-0.00007801,-0.00042214,-0.0000 8045,0.00020855,0.00023923,0.00024131,-0.00001813,0.00001889,0.0000076 2,0.00016279,0.00030616,-0.00083599,-0.00004524,-0.00001590,0.00014955 ,-0.00065141,-0.00017924,0.00159103,-0.00427459,-0.01520451,0.02404108 ,0.00144591,-0.00479931,-0.00255135,0.00015270,-0.00039805,-0.00070698 ,0.00123048,0.00008792,-0.00268361,0.00203250,0.01131670,-0.01086888,- 0.02287239,-0.17802343,0.14049402,0.00012165,0.00062699,-0.00055868,-0 .00000004,0.00000004,0.00000095,0.00000158,-0.00000179,-0.00000056,-0. 00000323,0.00000775,-0.00000268,0.00000489,-0.00000517,0.00002646,0.00 000458,0.00000794,-0.00001268,-0.00001837,0.00009150,0.00005292,-0.000 19785,-0.00077110,0.00124118,-0.00011038,0.00007286,0.00010339,-0.0004 7406,0.00077951,0.00024590,0.02377452,0.18543207,0.00004202,0.00018761 ,-0.00003399,0.00003935,0.00006383,0.00005540,-0.00006055,-0.00004045, -0.00006120,-0.00001617,0.00003350,0.00001881,-0.00000722,-0.00001440, -0.00000415,-0.00000262,-0.00000019,0.00001142,-0.00000404,0.00000883, -0.00000504,-0.00000794,0.00000281,0.00001025,0.00061283,-0.00226244,- 0.00137115,0.00002821,-0.00027103,-0.00018852,-0.00000025,0.00000485,0 .00000138,0.00000366,-0.00001326,-0.00000958,0.00001704,0.00000146,-0. 00001840,0.00003626,-0.00001458,0.00004922,-0.00008868,-0.00001637,-0. 00008306,0.00001220,0.00001842,0.00002592,-0.00000325,-0.00006691,-0.0 0004238,-0.00001670,0.00015294,-0.00004217,-0.00005343,-0.00029846,-0. 00005493,0.00014348,0.00016800,0.00016825,0.00000971,0.00002208,-0.000 01673,-0.00003454,0.00002238,-0.00023802,-0.00003860,0.00033601,0.0001 6961,-0.00062456,0.00008688,-0.00083873,-0.00076560,-0.00339391,0.0083 0797,0.00139747,-0.00172312,0.00065068,-0.00012064,-0.00069079,0.00001 259,0.00262655,-0.00265118,-0.00239554,0.00341438,0.01825188,-0.016221 68,0.03272456,0.14201847,-0.22277166,0.00018573,0.00094673,-0.00066923 ,0.00000008,0.00000004,0.00000081,0.00000126,-0.00000139,-0.00000038,- 0.00000248,0.00000574,-0.00000199,0.00000311,-0.00000376,0.00001941,0. 00000699,0.00000477,-0.00001543,-0.00001649,0.00005116,0.00001172,0.00 006611,-0.00037846,0.00037405,-0.00024249,0.00007401,-0.00004586,-0.00 130207,-0.00002338,0.00092424,-0.03796020,-0.15059948,0.23431367,-0.00 004026,0.00006124,-0.00015795,0.00018121,0.00015499,0.00017340,0.00207 553,0.00193128,0.00179756,-0.00777577,-0.00282128,0.00063392,-0.000193 48,-0.00173146,0.00062302,-0.00023096,0.00057957,0.00069220,0.00012404 ,0.00041528,-0.00050451,0.00125480,0.01146892,0.00328495,-0.00004553,- 0.00007751,-0.00005462,0.00000299,-0.00000424,-0.00001179,0.00006112,0 .00015875,-0.00019757,0.00048508,-0.00105668,0.00170222,-0.06335877,-0 .06375393,-0.00910482,-0.00547593,-0.02782318,-0.00304459,0.00158245,0 .00005103,0.00079373,0.00003952,-0.00004282,-0.00027410,-0.00002840,-0 .00007578,-0.00000535,-0.00010518,-0.00000655,0.00007999,0.00084363,0. 00021325,0.00062329,-0.00376080,-0.00171850,-0.00326475,0.00042629,-0. 00060558,-0.00088449,-0.00005560,0.00002326,0.00025422,0.00009077,-0.0 0007296,-0.00026600,-0.00004206,0.00023730,0.00008373,0.00001102,0.000 00197,-0.00002163,0.00000451,-0.00001910,-0.00000541,-0.00000326,0.000 00160,0.00000664,0.00000446,-0.00001573,-0.00001200,0.00000150,0.00000 677,-0.00001225,-0.00000080,0.00001527,-0.00000014,-0.00000371,0.00000 508,0.00001492,-0.00009935,-0.00002115,0.00000786,-0.00003099,-0.00008 470,-0.00011071,0.00009390,0.00005144,0.00012351,0.00000917,0.00001536 ,0.00004441,-0.00028208,0.00014481,0.00075859,0.00001018,-0.00000762,0 .00000713,-0.00000085,-0.00000003,0.00000509,0.00000064,0.00000041,-0. 00000289,0.00000057,-0.00000211,-0.00000187,-0.00000034,0.00000405,0.0 0000350,0.06910233,0.00000750,0.00004552,-0.00004281,-0.00002705,0.000 00810,0.00000912,0.00171630,-0.00331203,-0.00045860,-0.00030221,0.0007 2876,-0.00016611,0.00022823,0.00025095,0.00006895,0.00002474,0.0001412 9,0.00006692,-0.00050968,0.00120635,0.00216345,0.00034545,-0.00889553, -0.00370296,0.00003878,0.00000840,-0.00013037,-0.00000073,0.00000105,0 .00000304,0.00029458,-0.00000272,0.00003156,-0.00047458,0.00120385,-0. 00023489,-0.06504089,-0.31679716,-0.03518743,-0.00097894,-0.00201820,0 .00087377,0.00000726,0.00021065,-0.00008394,-0.00003450,-0.00007026,-0 .00007353,0.00006693,-0.00006449,0.00003275,0.00004987,0.00017867,-0.0 0010227,-0.00036463,-0.00035805,-0.00007052,0.00091100,0.00095413,0.00 084145,0.00016706,0.00031108,-0.00041217,0.00005191,-0.00004764,0.0002 8675,-0.00001632,0.00003591,0.00007477,-0.00000730,-0.00010869,0.00003 490,0.00000260,-0.00000371,-0.00001738,-0.00000228,0.00000070,0.000009 83,0.00000166,-0.00000362,-0.00000464,-0.00000163,0.00000453,0.0000049 9,0.00000033,-0.00000027,-0.00000073,-0.00000048,0.00000298,0.00000407 ,0.00000119,-0.00000152,-0.00000457,-0.00006336,0.00001648,0.00001293, -0.00000154,0.00003602,0.00009908,0.00001228,0.00001045,-0.00001419,-0 .00000404,-0.00000643,0.00000543,0.00005809,0.00026440,-0.00006426,-0. 00000438,0.00000189,-0.00000043,0.00000029,0.00000018,-0.00000153,-0.0 0000026,-0.00000007,0.00000059,-0.00000025,0.00000045,0.00000047,-0.00 000011,-0.00000080,-0.00000082,0.06786511,0.33805820,-0.00001164,0.000 00898,0.00015539,0.00003559,0.00000483,0.00002824,0.00045777,-0.000120 58,-0.00001955,0.00246226,0.00078510,0.00049250,0.00022957,0.00033476, 0.00026322,0.00148924,-0.00085873,-0.00253228,-0.00024060,-0.00069340, 0.00365142,-0.00451378,-0.04137433,-0.01301794,0.00002493,-0.00002618, -0.00003680,0.00000141,-0.00000221,-0.00000567,-0.00012601,-0.00103912 ,-0.00021942,-0.00088872,0.00431705,-0.00295983,-0.00561547,-0.0230608 4,-0.05315982,-0.00266533,0.00420323,0.00014693,-0.00004203,-0.0003448 7,0.00035139,0.00001155,-0.00000040,-0.00001096,-0.00002567,0.00000053 ,-0.00001497,-0.00000105,-0.00011283,0.00004606,0.00008489,0.00024115, -0.00000639,-0.00069341,-0.00003522,-0.00040499,0.00044721,0.00066027, -0.00036498,0.00009634,-0.00011809,0.00011599,0.00001701,-0.00002868,- 0.00006077,-0.00002276,0.00004380,-0.00002453,-0.00000544,0.00000757,0 .00002380,0.00000389,-0.00000336,-0.00001192,-0.00000112,0.00000388,0. 00000424,0.00000282,-0.00000487,-0.00000915,-0.00000144,-0.00000001,0. 00000333,0.00000303,-0.00000424,-0.00001054,-0.00000216,0.00000293,0.0 0000815,0.00000716,0.00010409,0.00005403,0.00003190,-0.00018120,-0.000 01346,-0.00000446,-0.00001686,-0.00002714,-0.00000226,0.00000034,-0.00 000128,0.00037940,-0.00004951,-0.00019978,-0.00000126,-0.00000258,-0.0 0000240,-0.00000078,-0.00000050,0.00000301,0.00000025,0.,-0.00000136,0 .00000054,-0.00000103,-0.00000138,-0.00000022,0.00000307,0.00000204,0. 00257338,0.03846465,0.06325488,-0.00015727,-0.00010531,-0.00000384,-0. 00014469,-0.00008291,-0.00027574,0.00038658,0.00002560,0.00044844,0.00 318529,0.00154428,-0.00018496,0.00045826,0.00009473,0.00007853,-0.0000 5604,-0.00012081,0.00034329,0.00060674,0.00106229,0.00222204,0.0057954 0,-0.00698908,0.01026895,0.00012061,0.00005421,-0.00042759,-0.00000537 ,0.00000715,0.00002002,-0.00043365,-0.00022760,0.00070304,0.00043229,- 0.00069732,-0.00047210,-0.12062618,0.08147329,-0.09410376,-0.02209080, 0.01817682,-0.01535589,-0.00542396,-0.00085755,0.00027798,0.00003863,0 .00087447,0.00045196,-0.00006769,0.00058148,-0.00029125,-0.00037960,0. 00000006,-0.00035937,0.00004250,-0.00087625,-0.00012142,0.00008611,-0. 00059763,-0.00021855,0.00053731,-0.00026370,-0.00280360,0.00005329,-0. 00002640,0.00083694,-0.00010416,0.00023941,0.00056802,-0.00001392,-0.0 0067428,0.00003574,-0.00000544,-0.00001680,-0.00003725,-0.00000866,0.0 0002208,0.00004042,0.00000610,-0.00001543,-0.00002224,-0.00000789,0.00 003113,0.00002351,-0.00000187,-0.00000641,0.00001263,-0.00000154,-0.00 000758,0.00000982,0.00000740,-0.00000907,-0.00002721,-0.00024985,0.000 08532,0.00012245,-0.00004902,-0.00005315,-0.00018818,-0.00015397,-0.00 006620,0.00008399,0.00006932,-0.00000652,-0.00005884,-0.00008919,-0.00 003319,-0.00007875,-0.00000415,0.00001143,-0.00001502,0.00000239,0.000 00132,-0.00001070,-0.00000119,-0.00000046,0.00000481,-0.00000113,0.000 00338,0.00000371,0.00000235,-0.00000788,-0.00000598,0.00512842,-0.0040 1601,0.00650549,0.13311823,-0.00003837,0.00002062,0.00013131,0.0000652 9,0.00002155,0.00005707,0.00122283,-0.00037673,0.00050381,-0.00004801, 0.00120695,-0.00040947,0.00009445,0.00016258,-0.00003532,-0.00007537,0 .00046956,0.00027740,-0.00043898,-0.00049762,0.00019983,-0.00481926,0. 00744231,-0.00979390,0.00000902,-0.00002753,-0.00007000,0.00000168,-0. 00000273,-0.00000714,0.00001255,0.00015090,-0.00090733,-0.00040758,-0. 00018761,-0.00058907,0.08270228,-0.14123931,0.10018173,-0.00561002,0.0 0180905,-0.00178664,-0.00093489,0.00076886,-0.00017090,0.00009466,-0.0 0007942,-0.00015111,-0.00006215,0.00009916,-0.00009593,-0.00006051,-0. 00006784,0.00001123,0.00007901,0.00001341,0.00018160,-0.00077284,-0.00 051179,-0.00082351,0.00020121,-0.00013151,-0.00046743,0.00017722,-0.00 001235,0.00002232,0.00002409,-0.00004172,-0.00007491,-0.00000600,0.000 06010,-0.00001560,-0.00000393,0.00000190,0.00001129,0.00000291,-0.0000 0666,-0.00000916,-0.00000110,0.00000204,0.00000429,0.00000303,-0.00000 614,-0.00001150,-0.00000047,0.00000172,0.00000152,0.00000104,-0.000001 15,-0.00001108,-0.00000240,0.00000356,0.00000996,0.00025068,-0.0000516 7,-0.00000244,0.00033968,-0.00009738,-0.00003385,-0.00006979,0.0000318 9,0.00001762,0.00004333,-0.00000167,-0.00002753,0.00001811,-0.00000227 ,0.00003382,0.00000451,-0.00000296,-0.00000362,-0.00000023,0.,0.000002 92,0.00000037,0.00000013,-0.00000167,0.00000074,-0.00000129,-0.0000014 1,-0.00000002,0.00000263,0.00000199,0.01653414,-0.01198980,0.01889342, -0.08853091,0.14306828,0.00005216,0.00014070,0.00014426,0.00008197,-0. 00003734,0.00005350,0.00037921,-0.00022504,0.00022332,-0.00038291,-0.0 0000289,-0.00018054,0.00005923,-0.00020889,0.00004899,0.00050644,0.000 71592,-0.00143152,-0.00268521,-0.00425430,-0.00204455,-0.00995344,0.01 901101,-0.02981153,0.00003940,-0.00002163,-0.00018470,0.00000033,-0.00 000053,-0.00000140,0.00096778,-0.00004204,-0.00174452,-0.00046544,0.00 189213,0.00222701,-0.08839822,0.09428826,-0.15682834,0.00202841,-0.003 04963,0.00415639,0.00111691,0.00137648,-0.00047284,0.00031671,-0.00040 359,0.00035929,-0.00028401,0.00018950,0.00011441,0.00000382,-0.0002176 9,0.00014270,-0.00002265,0.00023673,0.00004304,-0.00027250,-0.00046541 ,-0.00025044,0.00095817,-0.00065988,0.00074530,-0.00030801,-0.00012422 ,0.00039477,0.00000602,0.00006845,-0.00000269,-0.00002274,-0.00005673, 0.00002186,-0.00000552,0.00001265,0.00002193,0.00000192,0.00000302,-0. 00000950,0.,0.00000501,0.00000086,0.00000027,-0.00000060,-0.00000223,- 0.00000057,-0.00000203,0.00000450,0.00000128,-0.00000930,-0.00000502,- 0.00000058,0.00000083,0.00000218,0.00056269,-0.00029294,-0.00017371,-0 .00015149,-0.00049617,-0.00034422,0.00004257,-0.00000682,-0.00006894,0 .00008036,0.00000010,-0.00007947,0.00009896,-0.00000428,-0.00001892,-0 .00000076,-0.00000327,-0.00000392,-0.00000054,-0.00000071,0.00000218,0 .00000009,-0.00000023,-0.00000056,0.00000014,-0.00000026,-0.00000057,- 0.00000084,0.00000359,0.00000236,0.00365018,-0.00231535,0.00451269,0.0 9200044,-0.10504261,0.18043859\\0.00000084,0.00000017,0.00000041,0.000 00062,-0.00000194,-0.00000024,-0.00000086,-0.00000002,-0.00000032,0.00 000087,-0.00000008,0.00000031,0.00000100,-0.00000048,0.00000025,0.0000 0118,0.00000047,0.00000054,0.00000023,0.00000049,0.00000017,0.00000053 ,0.00000056,0.00000032,-0.00000024,0.00000012,-0.00000006,-0.00000159, 0.00000052,-0.00000048,0.00000064,0.00000042,0.00000037,0.00000109,0.0 0000049,0.00000055,0.00000024,0.00000061,0.00000027,0.00000024,-0.0000 0004,0.00000018,0.00000015,-0.00000057,-0.00000005,0.00000042,-0.00000 105,-0.00000012,0.00000022,-0.00000148,-0.00000028,-0.00000039,-0.0000 0156,-0.00000054,-0.00000070,-0.00000075,-0.00000050,-0.00000045,-0.00 000055,-0.00000028,-0.00000008,0.00000006,0.00000009,0.00000016,0.0000 0013,0.,0.00000063,0.00000022,0.00000025,0.00000004,0.00000026,0.00000 004,-0.00000032,0.00000029,-0.00000005,-0.00000005,0.00000038,0.000000 06,-0.00000037,0.00000041,-0.00000004,-0.00000097,0.00000042,-0.000000 28,-0.00000124,0.00000033,-0.00000041,-0.00000091,0.00000024,-0.000000 28,-0.00000132,0.00000047,-0.00000036,0.00000054,0.00000037,0.00000031 ,0.00000141,0.00000057,0.00000067,0.00000091,-0.00000103,0.00000010,-0 .00000047,-0.00000186,-0.00000065,-0.00000053,0.00000006,-0.00000019,0 .00000093,0.00000028,0.00000040,0.00000040,0.00000042,0.00000026,-0.00 000017,0.00000051,0.00000006,-0.00000171,0.00000029,-0.00000058,-0.000 00112,0.00000019,-0.00000037,-0.00000022,0.00000072,0.00000009,0.00000 040,0.00000095,0.00000037\\\@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 2 hours 40 minutes 38.7 seconds. Elapsed time: 0 days 0 hours 40 minutes 11.7 seconds. File lengths (MBytes): RWF= 1457 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 01:23:23 2023.